224 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.776000 0.000000 0.000000 }, { -1.464411 15.986066 0.000000 }, { 0.000000 0.000000 36.009000 }] Cd 5.770321 9.975945 31.251851 0.365212 Cd 1.917293 9.769884 31.315947 0.242399 Cd -0.190937 14.003154 13.247351 0.365212 Cd 3.662090 14.209215 13.311447 0.242399 Cd 0.541268 6.010121 4.757149 0.365212 Cd 4.394296 6.216182 4.693053 0.242399 Cd 6.502526 1.982912 22.761649 0.365212 Cd 2.649499 1.776851 22.697553 0.242399 H 6.348599 6.592654 2.293773 0.089060 H 2.522939 3.959749 2.625056 0.131070 H 3.301359 2.762392 0.788597 0.107762 H 2.187129 2.829534 34.766689 0.108214 H 0.244712 4.094032 34.514626 0.126958 H -0.366250 6.544695 34.237357 0.131338 H 5.954390 7.475084 32.724979 0.090570 H 4.349348 5.846104 0.730983 0.125017 H 2.895220 6.856424 35.238407 0.112762 H 2.901920 15.840593 24.875017 0.106947 H 0.543829 2.679265 25.181094 0.111937 H 6.895665 2.530594 26.995947 0.108652 H 7.367738 1.146201 28.789196 0.108926 H 0.030748 15.792635 28.789196 0.123530 H 0.737059 13.837539 28.043809 0.129885 H 1.771872 12.328454 29.444559 0.107990 H 5.344998 13.405915 27.971791 0.116678 H 4.338748 15.070064 26.707875 0.124858 H 0.695196 1.400379 20.298273 0.089060 H 4.520856 4.033284 20.629556 0.131070 H 3.742435 5.230641 18.793097 0.107762 H 4.856666 5.163499 16.762189 0.108214 H 6.799083 3.899001 16.510126 0.126958 H 7.410044 1.448338 16.232857 0.131338 H 1.089404 0.517949 14.720479 0.090570 H 2.694446 2.146929 18.735483 0.125017 H 4.148575 1.136609 17.233907 0.112762 H 2.677464 8.138506 6.870517 0.106947 H 6.499966 5.313768 7.176594 0.111937 H 0.148129 5.462439 8.991447 0.108652 H -0.323943 6.846832 10.784695 0.108926 H 5.548635 8.186464 10.784695 0.123530 H 4.842325 10.141560 10.039309 0.129885 H 3.807512 11.650645 11.440059 0.107990 H 0.234386 10.573184 9.967291 0.116678 H 1.240636 8.909035 8.703375 0.124858 H -0.037010 9.393412 33.715227 0.089060 H 3.788650 12.026317 33.383944 0.131070 H 3.010230 13.223674 35.220403 0.107762 H 4.124460 13.156532 1.242310 0.108215 H 6.066877 11.892034 1.494374 0.126958 H 6.677839 9.441371 1.771643 0.131338 H 0.357199 8.510982 3.284021 0.090570 H 1.962241 10.139962 35.278017 0.125017 H 3.416369 9.129642 0.770593 0.112762 H 3.409669 0.145473 11.133983 0.106947 H 5.767760 13.306801 10.827906 0.111937 H -0.584076 13.455472 9.013053 0.108652 H -1.056149 14.839865 7.219805 0.108926 H 6.280841 0.193431 7.219805 0.123530 H 5.574530 2.148527 7.965191 0.129885 H 4.539717 3.657612 6.564441 0.107990 H 0.966591 2.580151 8.037209 0.116678 H 1.972841 0.916002 9.301125 0.124858 H 5.616393 14.585687 15.710727 0.089060 H 1.790733 11.952782 15.379444 0.131070 H 2.569154 10.755425 17.215903 0.107762 H 1.454923 10.822567 19.246810 0.108214 H -0.487494 12.087065 19.498873 0.126958 H -1.098455 14.537728 19.776143 0.131338 H 5.222185 15.468117 21.288521 0.090570 H 3.617143 13.839137 17.273517 0.125017 H 2.163014 14.849457 18.775093 0.112762 H 3.634125 7.847560 29.138483 0.106947 H -0.188377 10.672298 28.832406 0.111937 H 6.163460 10.523627 27.017553 0.108652 H 6.635532 9.139234 25.224305 0.108926 H 0.762954 7.799602 25.224305 0.123530 H 1.469264 5.844506 25.969691 0.129885 H 2.504077 4.335421 24.568941 0.107990 H 6.077203 5.412882 26.041709 0.116678 H 5.070953 7.077031 27.305625 0.124858 C 6.986017 6.034740 1.909917 0.113967 C 0.941073 4.768643 1.637689 0.144983 C 2.080227 3.996516 1.807292 -0.156192 C 2.533077 3.280341 0.708657 -0.103364 C 1.856792 3.320306 35.484349 -0.092573 C 0.708702 4.079644 35.319068 -0.185929 C 0.286899 4.813404 0.405461 0.100633 C 6.023984 6.146642 35.644949 0.192634 C 6.505032 6.616633 34.440088 -0.181405 C 5.639383 7.187335 33.549945 -0.087458 C 4.670984 6.205791 35.944544 -0.174040 C 3.803815 6.810064 35.045759 -0.074573 C 4.285520 7.340802 33.865384 -0.036294 C 3.421480 8.140105 32.943914 0.571304 C 3.617187 0.155065 25.337733 0.129157 C 1.829291 1.243716 25.859503 0.121483 C 0.716985 2.087780 25.878228 -0.175696 C -0.111613 2.007850 26.973982 -0.094047 C 0.168323 1.158990 28.060373 -0.090133 C 1.284699 0.346898 28.062534 -0.192222 C 2.078179 0.377271 26.922489 0.094455 C 2.448329 14.646434 27.293742 0.188138 C 1.665680 13.784785 28.074057 -0.183627 C 2.284241 12.863987 28.882819 -0.076096 C 3.666966 12.726507 28.872376 -0.033028 C 4.424561 13.530606 28.019683 -0.084155 C 3.825949 14.513749 27.245850 -0.194082 C 4.309371 11.732174 29.786645 0.562780 C 0.057778 1.958293 19.914417 0.113967 C 6.102721 3.224390 19.642189 0.144983 C 4.963568 3.996516 19.811792 -0.156192 C 4.510717 4.712692 18.713157 -0.103364 C 5.187002 4.672727 17.479849 -0.092573 C 6.335093 3.913389 17.314568 -0.185929 C 6.756895 3.179629 18.409961 0.100633 C 1.019811 1.846391 17.640449 0.192634 C 0.538762 1.376400 16.435588 -0.181405 C 1.404411 0.805698 15.545445 -0.087458 C 2.372810 1.787242 17.940044 -0.174040 C 3.239979 1.182969 17.041259 -0.074573 C 2.758274 0.652231 15.860884 -0.036294 C 2.157903 15.838994 14.939414 0.571304 C 3.426607 7.837968 7.333233 0.129157 C 5.214503 6.749317 7.855003 0.121483 C 6.326810 5.905253 7.873728 -0.175696 C 7.155408 5.985183 8.969482 -0.094047 C 6.875471 6.834043 10.055873 -0.090133 C 5.759095 7.646135 10.058034 -0.192222 C 4.965615 7.615762 8.917989 0.094455 C 3.131054 9.332665 9.289242 0.188138 C 3.913704 10.194314 10.069557 -0.183627 C 3.295142 11.115112 10.878319 -0.076096 C 1.912417 11.252592 10.867876 -0.033028 C 1.154823 10.448493 10.015183 -0.084155 C 1.753434 9.465350 9.241350 -0.194082 C 1.270012 12.246925 11.782145 0.562780 C -0.674428 9.951326 34.099083 0.113967 C 5.370516 11.217423 34.371311 0.144983 C 4.231362 11.989549 34.201708 -0.156192 C 3.778512 12.705725 35.300343 -0.103364 C 4.454797 12.665760 0.524651 -0.092573 C 5.602887 11.906422 0.689932 -0.185929 C 6.024690 11.172662 35.603539 0.100633 C 0.287605 9.839424 0.364051 0.192634 C -0.193443 9.369433 1.568912 -0.181405 C 0.672206 8.798731 2.459055 -0.087458 C 1.640605 9.780275 0.064456 -0.174040 C 2.507774 9.176002 0.963241 -0.074573 C 2.026069 8.645264 2.143616 -0.036294 C 2.890109 7.845961 3.065086 0.571304 C 2.694402 15.831001 10.671267 0.129157 C 4.482298 14.742350 10.149497 0.121483 C 5.594604 13.898286 10.130772 -0.175696 C 6.423202 13.978216 9.035018 -0.094047 C 6.143266 14.827076 7.948627 -0.090133 C 5.026890 15.639168 7.946466 -0.192222 C 4.233410 15.608795 9.086511 0.094455 C 3.863260 1.339632 8.715258 0.188138 C 4.645909 2.201281 7.934943 -0.183627 C 4.027348 3.122079 7.126181 -0.076096 C 2.644623 3.259559 7.136624 -0.033028 C 1.887028 2.455460 7.989317 -0.084155 C 2.485640 1.472317 8.763150 -0.194082 C 2.002218 4.253892 6.222355 0.562780 C 6.253811 14.027773 16.094583 0.113967 C 0.208868 12.761676 16.366811 0.144983 C 1.348021 11.989549 16.197208 -0.156192 C 1.800872 11.273374 17.295843 -0.103364 C 1.124587 11.313339 18.529151 -0.092573 C -0.023504 12.072677 18.694432 -0.185929 C -0.445306 12.806437 17.599039 0.100633 C 5.291778 14.139675 18.368551 0.192634 C 5.772827 14.609666 19.573412 -0.181405 C 4.907178 15.180368 20.463555 -0.087458 C 3.938779 14.198824 18.068956 -0.174040 C 3.071610 14.803097 18.967741 -0.074573 C 3.553315 15.333835 20.148116 -0.036294 C 4.153686 0.147072 21.069586 0.571304 C 2.884982 8.148098 28.675767 0.129157 C 1.097086 9.236749 28.153997 0.121483 C -0.015221 10.080813 28.135272 -0.175696 C -0.843819 10.000883 27.039518 -0.094047 C -0.563882 9.152023 25.953127 -0.090133 C 0.552494 8.339931 25.950966 -0.192222 C 1.345974 8.370304 27.091011 0.094455 C 3.180535 6.653401 26.719758 0.188138 C 2.397885 5.791752 25.939443 -0.183627 C 3.016447 4.870954 25.130681 -0.076096 C 4.399172 4.733474 25.141124 -0.033028 C 5.156766 5.537573 25.993817 -0.084155 C 4.558155 6.520716 26.767650 -0.194082 C 5.041577 3.739141 24.226855 0.562780 N 0.232902 5.547165 2.566722 -0.305292 N 6.950987 5.644680 0.604591 -0.055070 N 2.797859 1.077461 24.877538 -0.271544 N 1.785742 15.674338 26.564199 -0.054041 N 6.810892 2.445868 20.571222 -0.305292 N 0.092808 2.348353 18.609091 -0.055070 N 4.245936 6.915572 6.873038 -0.271544 N 3.793642 8.304761 8.559699 -0.054041 N 6.078687 10.438901 33.442278 -0.305292 N -0.639398 10.341386 35.404409 -0.055070 N 3.513730 14.908605 11.131462 -0.271544 N 4.525847 0.311728 9.444801 -0.054041 N -0.499303 13.540198 15.437778 -0.305291 N 6.218781 13.637713 17.399909 -0.055070 N 2.065653 9.070494 29.135962 -0.271544 N 2.517947 7.681305 27.449301 -0.054041 O 2.222339 8.344726 33.250711 -0.520585 O 3.918566 8.613292 31.866525 -0.485058 O 5.489518 11.386875 29.536742 -0.493549 O 3.676872 11.294156 30.798498 -0.489246 O 3.357044 15.634373 15.246211 -0.520585 O 1.660818 15.365807 13.862025 -0.485058 O 0.089866 12.592224 11.532242 -0.493549 O 1.902511 12.684943 12.793998 -0.489246 O 4.089250 7.641340 2.758289 -0.520585 O 2.393023 7.372774 4.142475 -0.485058 O 0.822071 4.599191 6.472258 -0.493549 O 2.634717 4.691910 5.210502 -0.489246 O 2.954545 0.351693 20.762789 -0.520585 O 4.650771 0.620259 22.146975 -0.485058 O 6.221723 3.393842 24.476758 -0.493549 O 4.409078 3.301123 23.215002 -0.489246 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Cd 5.770321 9.975945 31.251851 0.365212 329.514096 0.97049324E+04 0.45813869E+06 37.571759 31.861666 0.325318 1.683809 0.999215 107.669658 338.533050 0.330770 0.392262 -1.169359 -0.488540 0.193698 0.042421 0.527247 0.239434 0.091578 -0.062464 -0.581564 0.911509 -0.542214 0.217148 0.325066 44.994922 43.440212 0.251784 5.386868 28.162409 -11.003849 63.382145 -0.000010 2 Cd 1.917293 9.769884 31.315947 0.242399 348.084697 0.10914771E+05 0.53054285E+06 39.002127 33.735940 0.397260 1.682167 0.998827 112.955280 360.236783 0.322254 0.391023 -1.170430 0.583273 -0.132466 -0.030241 0.598890 0.192320 0.108645 -0.089370 -0.702002 1.095933 -0.599789 0.198611 0.401177 45.781703 47.771613 2.196867 3.664897 28.208539 -5.792893 61.364957 0.000037 3 Cd -0.190937 14.003154 13.247351 0.365212 329.514070 0.97049318E+04 0.45813866E+06 37.571757 31.861665 0.325318 1.683809 0.999215 107.669659 338.533053 0.330770 0.392262 -1.169359 0.488540 -0.193698 0.042421 0.527247 0.239434 -0.091578 0.062464 -0.581564 0.911509 -0.542214 0.217148 0.325066 44.994920 43.440206 0.251781 -5.386876 28.162411 11.003851 63.382141 -0.000011 4 Cd 3.662090 14.209215 13.311447 0.242399 348.084649 0.10914769E+05 0.53054274E+06 39.002123 33.735937 0.397260 1.682167 0.998827 112.955276 360.236765 0.322254 0.391023 -1.170430 -0.583273 0.132466 -0.030241 0.598890 0.192320 -0.108645 0.089370 -0.702002 1.095933 -0.599789 0.198611 0.401177 45.781699 47.771605 2.196866 -3.664901 28.208537 5.792891 61.364956 0.000038 5 Cd 0.541268 6.010121 4.757149 0.365212 329.514094 0.97049320E+04 0.45813867E+06 37.571759 31.861666 0.325318 1.683809 0.999215 107.669656 338.533042 0.330770 0.392262 -1.169359 0.488540 -0.193698 -0.042421 0.527247 0.239434 0.091578 -0.062464 -0.581564 0.911509 -0.542214 0.217148 0.325066 44.994922 43.440212 0.251784 5.386868 28.162409 -11.003849 63.382146 -0.000010 6 Cd 4.394296 6.216182 4.693053 0.242399 348.084692 0.10914771E+05 0.53054284E+06 39.002127 33.735940 0.397260 1.682167 0.998827 112.955279 360.236778 0.322254 0.391023 -1.170430 -0.583273 0.132466 0.030241 0.598890 0.192320 0.108645 -0.089370 -0.702002 1.095933 -0.599789 0.198611 0.401178 45.781703 47.771612 2.196867 3.664897 28.208539 -5.792892 61.364958 0.000036 7 Cd 6.502526 1.982912 22.761649 0.365212 329.514062 0.97049317E+04 0.45813866E+06 37.571757 31.861665 0.325318 1.683809 0.999215 107.669658 338.533050 0.330770 0.392262 -1.169359 -0.488540 0.193698 -0.042421 0.527247 0.239434 -0.091578 0.062464 -0.581564 0.911509 -0.542214 0.217148 0.325066 44.994919 43.440206 0.251781 -5.386875 28.162410 11.003850 63.382141 -0.000010 8 Cd 2.649499 1.776851 22.697553 0.242399 348.084669 0.10914770E+05 0.53054278E+06 39.002125 33.735938 0.397260 1.682167 0.998827 112.955279 360.236779 0.322254 0.391023 -1.170430 0.583273 -0.132466 0.030241 0.598890 0.192320 -0.108645 0.089370 -0.702002 1.095933 -0.599789 0.198611 0.401177 45.781701 47.771608 2.196866 -3.664902 28.208537 5.792891 61.364959 0.000037 9 H 6.348599 6.592654 2.293773 0.089060 1.211581 0.88559956E+01 0.91449893E+02 2.024341 1.846930 -1.759072 2.027807 0.989802 4.501640 14.031517 0.410644 1.444424 -0.670715 -0.033547 0.039222 0.010465 0.052662 -0.015643 0.007899 0.011936 0.006503 -0.061458 -0.029177 0.002908 0.026269 2.118790 2.538534 -0.516464 -0.371464 1.932279 0.268232 1.885556 0.000000 10 H 2.522939 3.959749 2.625056 0.131070 1.132182 0.80991033E+01 0.80335025E+02 1.851859 1.707595 -1.053342 2.390634 0.997464 3.537371 10.192247 0.457377 1.350094 -0.694462 0.016281 -0.000961 0.032320 0.036202 -0.012099 0.001180 0.004848 -0.001628 0.009975 -0.014767 0.003300 0.011468 1.933002 1.762890 -0.063876 0.481669 1.501277 -0.059478 2.534839 0.000001 11 H 3.301359 2.762392 0.788597 0.107762 1.165778 0.83544609E+01 0.81293137E+02 1.711542 1.603292 -0.737107 2.522625 0.999819 3.189791 8.336007 0.545547 1.153821 -0.742007 0.033684 -0.021023 0.003381 0.039850 -0.016853 0.004597 0.007251 0.011293 0.023884 -0.024050 0.010191 0.013860 1.751358 2.060841 -0.482843 0.043220 1.787125 -0.012263 1.406110 -0.000005 12 H 2.187129 2.829534 34.766689 0.108214 1.129078 0.79098476E+01 0.75433240E+02 1.628813 1.522391 -0.735584 2.523571 0.999801 3.114047 7.888491 0.584515 1.098792 -0.755991 0.015377 -0.020649 -0.031547 0.040719 -0.016351 0.005052 0.008873 0.012288 0.029851 -0.025373 0.011802 0.013571 1.674510 1.474101 -0.227842 -0.250428 1.693409 0.446984 1.856021 -0.000006 13 H 0.244712 4.094032 34.514626 0.126958 1.122942 0.82164829E+01 0.79892527E+02 1.685484 1.603549 -0.873117 2.470104 0.999146 3.208083 8.475400 0.536755 1.173573 -0.736329 -0.015493 -0.003686 -0.035125 0.038566 -0.008581 0.004194 0.009848 0.007362 0.040465 -0.019463 0.002378 0.017086 1.691788 1.633393 -0.078917 0.363631 1.451122 0.045788 1.990848 -0.000004 14 H -0.366250 6.544695 34.237357 0.131338 1.052075 0.76510991E+01 0.74761477E+02 1.758936 1.657606 -1.003719 2.418320 0.997653 3.458771 9.866377 0.465459 1.346698 -0.695437 0.034468 0.002495 -0.012515 0.036755 -0.001681 -0.003319 -0.004630 0.016892 0.013367 -0.012328 0.003422 0.008906 1.819397 2.479141 -0.138472 -0.113632 1.487774 -0.080161 1.491276 -0.000001 15 H 5.954390 7.475084 32.724979 0.090570 1.725624 0.14050954E+02 0.16059131E+03 2.453675 2.248626 -1.691652 2.057020 0.989319 4.522999 14.172428 0.397127 1.349460 -0.691781 0.008569 0.003822 -0.023558 0.025358 -0.008694 0.015392 0.004249 0.000306 -0.028085 -0.021871 0.004809 0.017063 2.566308 2.236434 0.087906 -0.289162 2.114495 -0.557179 3.347995 -0.000003 16 H 4.349348 5.846104 0.730983 0.125017 1.013426 0.74970739E+01 0.73677670E+02 1.768533 1.679421 -1.338618 2.250916 0.993345 3.809461 11.289910 0.441777 1.410778 -0.680006 -0.014690 -0.009187 0.031142 0.035637 -0.004813 -0.000845 -0.009929 0.018456 0.008003 -0.016755 0.006827 0.009928 1.813373 1.818487 0.161090 -0.297796 1.543837 -0.318748 2.077795 -0.000000 17 H 2.895220 6.856424 35.238407 0.112762 1.022892 0.74211098E+01 0.72455574E+02 1.754030 1.651391 -1.212893 2.305317 0.994698 3.739663 10.903607 0.455240 1.378042 -0.686747 -0.037812 0.000658 0.010099 0.039143 0.000586 -0.006723 -0.006808 0.025348 0.002855 -0.016049 0.000278 0.015771 1.830580 2.528735 -0.040468 -0.207474 1.442295 -0.061585 1.520709 -0.000001 18 H 2.901920 15.840593 24.875017 0.106947 1.343586 0.98384116E+01 0.10197295E+03 2.044890 1.860876 -1.107036 2.359914 0.996534 3.659108 10.614013 0.447718 1.319901 -0.701672 0.037863 -0.011926 -0.032509 0.051310 -0.010038 -0.007007 -0.006339 -0.003022 0.010534 -0.016390 0.007904 0.008486 2.134093 2.462869 -0.314953 -0.592487 1.700171 0.055058 2.239239 0.000000 19 H 0.543829 2.679265 25.181094 0.111937 1.254736 0.92266438E+01 0.96260000E+02 2.079499 1.888255 -1.765271 2.030635 0.990126 4.451836 13.948147 0.405131 1.449136 -0.670162 -0.011350 0.031758 -0.014804 0.036832 -0.006518 -0.000693 -0.014511 0.003507 -0.065264 -0.027738 0.007994 0.019744 2.201989 2.087099 -0.270597 0.271627 2.254110 -0.576982 2.264760 0.000001 20 H 6.895665 2.530594 26.995947 0.108652 1.176056 0.83530400E+01 0.82324121E+02 1.799054 1.659144 -0.955934 2.421180 0.998452 3.412672 9.359306 0.502885 1.235818 -0.720092 -0.033418 0.021240 -0.000630 0.039602 -0.010508 -0.011490 -0.007820 0.013050 -0.001542 -0.020370 0.004256 0.016114 1.889372 2.304861 -0.576436 0.002108 1.879431 -0.050953 1.483825 0.000002 21 H 7.367738 1.146201 28.789196 0.108926 1.134230 0.80632267E+01 0.77378050E+02 1.643779 1.545667 -0.751080 2.517633 0.999774 3.135839 8.006349 0.574438 1.111102 -0.752797 -0.025821 -0.000950 0.031138 0.040462 -0.015035 -0.008467 -0.011117 0.011756 0.016605 -0.025241 0.011616 0.013625 1.676207 1.753691 -0.005890 -0.454370 1.391974 -0.009127 1.882954 0.000001 22 H 0.030748 15.792635 28.789196 0.123530 1.170846 0.84828021E+01 0.83430040E+02 1.756945 1.645466 -0.915037 2.445983 0.998990 3.296849 8.859178 0.520299 1.196933 -0.730184 0.003781 -0.018415 0.033696 0.038585 -0.006225 -0.008510 -0.010883 0.006125 0.034949 -0.018951 0.001023 0.017927 1.798530 1.560192 -0.234620 0.124261 1.888221 -0.445005 1.947178 0.000002 23 H 0.737059 13.837539 28.043809 0.129885 0.995705 0.70286165E+01 0.66969713E+02 1.667421 1.565990 -0.904436 2.461980 0.998958 3.349742 9.313590 0.491313 1.308397 -0.703270 -0.036372 -0.004989 0.000935 0.036724 0.005183 -0.002134 -0.010302 0.014263 -0.016310 -0.015411 0.002010 0.013402 1.719873 2.251013 -0.143302 0.067851 1.600467 -0.123162 1.308138 0.000002 24 H 1.771872 12.328454 29.444559 0.107990 1.350836 0.10082682E+02 0.10634491E+03 2.120502 1.930811 -1.447035 2.193023 0.991257 4.042963 12.276045 0.418823 1.386547 -0.685280 -0.020422 -0.020606 0.015478 0.032882 -0.001464 0.007802 -0.004331 0.003816 -0.048131 -0.018787 0.005684 0.013103 2.257138 2.132955 0.424093 -0.280121 2.476304 -0.660272 2.162156 0.000003 25 H 5.344998 13.405915 27.971791 0.116678 1.054961 0.74418671E+01 0.71550336E+02 1.694118 1.580835 -0.954428 2.428903 0.998559 3.386249 9.296761 0.505888 1.259280 -0.713770 0.039218 -0.006102 -0.004962 0.039999 -0.001939 -0.005653 -0.006325 0.022492 -0.012488 -0.014319 -0.000676 0.014996 1.758111 2.369998 -0.154699 -0.017113 1.550847 -0.125470 1.353489 0.000002 26 H 4.338748 15.070064 26.707875 0.124858 1.192389 0.87349680E+01 0.88079010E+02 1.899375 1.760306 -1.053141 2.386138 0.996961 3.588364 10.341539 0.456614 1.330289 -0.698741 0.024604 0.018363 -0.019001 0.036105 -0.003546 -0.004302 -0.010632 0.012320 -0.025883 -0.017504 0.005905 0.011599 1.986586 2.027195 0.365732 -0.254997 2.064217 -0.542638 1.868347 0.000001 27 H 0.695196 1.400379 20.298273 0.089060 1.211581 0.88559963E+01 0.91449901E+02 2.024340 1.846930 -1.759072 2.027807 0.989802 4.501640 14.031516 0.410644 1.444424 -0.670715 0.033547 -0.039222 0.010465 0.052662 -0.015643 -0.007899 -0.011936 0.006503 -0.061458 -0.029177 0.002908 0.026269 2.118789 2.538534 -0.516464 0.371464 1.932278 -0.268231 1.885556 0.000000 28 H 4.520856 4.033284 20.629556 0.131070 1.132182 0.80991051E+01 0.80335048E+02 1.851859 1.707595 -1.053342 2.390634 0.997464 3.537371 10.192247 0.457377 1.350094 -0.694462 -0.016281 0.000961 0.032320 0.036202 -0.012099 -0.001180 -0.004848 -0.001628 0.009975 -0.014767 0.003300 0.011468 1.933002 1.762890 -0.063877 -0.481669 1.501277 0.059479 2.534839 0.000001 29 H 3.742435 5.230641 18.793097 0.107762 1.165777 0.83544575E+01 0.81293100E+02 1.711542 1.603292 -0.737106 2.522625 0.999819 3.189790 8.336005 0.545547 1.153821 -0.742007 -0.033684 0.021023 0.003381 0.039850 -0.016853 -0.004597 -0.007251 0.011293 0.023884 -0.024050 0.010191 0.013860 1.751358 2.060841 -0.482843 -0.043220 1.787125 0.012264 1.406110 -0.000005 30 H 4.856666 5.163499 16.762189 0.108214 1.129077 0.79098450E+01 0.75433210E+02 1.628812 1.522391 -0.735584 2.523571 0.999801 3.114047 7.888491 0.584515 1.098792 -0.755991 -0.015377 0.020649 -0.031547 0.040719 -0.016351 -0.005052 -0.008873 0.012288 0.029851 -0.025373 0.011802 0.013571 1.674510 1.474100 -0.227842 0.250427 1.693408 -0.446984 1.856021 -0.000006 31 H 6.799083 3.899001 16.510126 0.126958 1.122941 0.82164759E+01 0.79892440E+02 1.685483 1.603549 -0.873117 2.470104 0.999146 3.208082 8.475396 0.536755 1.173573 -0.736329 0.015493 0.003686 -0.035125 0.038566 -0.008580 -0.004194 -0.009848 0.007362 0.040465 -0.019463 0.002378 0.017086 1.691787 1.633392 -0.078916 -0.363631 1.451122 -0.045788 1.990847 -0.000004 32 H 7.410044 1.448338 16.232857 0.131338 1.052075 0.76510990E+01 0.74761476E+02 1.758936 1.657606 -1.003719 2.418320 0.997653 3.458771 9.866377 0.465459 1.346698 -0.695437 -0.034468 -0.002495 -0.012515 0.036755 -0.001681 0.003319 0.004630 0.016892 0.013367 -0.012328 0.003422 0.008906 1.819397 2.479141 -0.138472 0.113632 1.487774 0.080160 1.491276 -0.000001 33 H 1.089404 0.517949 14.720479 0.090570 1.725624 0.14050956E+02 0.16059134E+03 2.453675 2.248626 -1.691652 2.057020 0.989319 4.522999 14.172429 0.397127 1.349460 -0.691781 -0.008569 -0.003822 -0.023558 0.025358 -0.008694 -0.015392 -0.004249 0.000306 -0.028085 -0.021871 0.004809 0.017063 2.566308 2.236434 0.087906 0.289162 2.114495 0.557179 3.347996 -0.000003 34 H 2.694446 2.146929 18.735483 0.125017 1.013426 0.74970742E+01 0.73677673E+02 1.768533 1.679421 -1.338618 2.250916 0.993345 3.809461 11.289910 0.441777 1.410778 -0.680006 0.014690 0.009187 0.031142 0.035637 -0.004813 0.000845 0.009929 0.018456 0.008003 -0.016755 0.006827 0.009928 1.813373 1.818487 0.161090 0.297796 1.543837 0.318748 2.077795 -0.000000 35 H 4.148575 1.136609 17.233907 0.112762 1.022892 0.74211159E+01 0.72455647E+02 1.754030 1.651392 -1.212893 2.305317 0.994698 3.739663 10.903607 0.455240 1.378042 -0.686747 0.037812 -0.000658 0.010099 0.039143 0.000586 0.006723 0.006808 0.025348 0.002855 -0.016049 0.000278 0.015771 1.830580 2.528736 -0.040468 0.207474 1.442296 0.061585 1.520709 -0.000001 36 H 2.677464 8.138506 6.870517 0.106947 1.343585 0.98384036E+01 0.10197285E+03 2.044889 1.860875 -1.107036 2.359914 0.996534 3.659108 10.614013 0.447718 1.319901 -0.701672 -0.037863 0.011926 -0.032509 0.051310 -0.010038 0.007007 0.006339 -0.003022 0.010534 -0.016390 0.007904 0.008486 2.134092 2.462868 -0.314953 0.592487 1.700170 -0.055058 2.239239 -0.000000 37 H 6.499966 5.313768 7.176594 0.111937 1.254736 0.92266435E+01 0.96259996E+02 2.079498 1.888255 -1.765271 2.030635 0.990126 4.451836 13.948147 0.405131 1.449136 -0.670162 0.011350 -0.031758 -0.014804 0.036832 -0.006518 0.000693 0.014511 0.003507 -0.065264 -0.027738 0.007994 0.019744 2.201989 2.087099 -0.270597 -0.271627 2.254109 0.576982 2.264759 0.000001 38 H 0.148129 5.462439 8.991447 0.108652 1.176055 0.83530339E+01 0.82324051E+02 1.799053 1.659143 -0.955934 2.421180 0.998452 3.412672 9.359307 0.502885 1.235819 -0.720092 0.033418 -0.021240 -0.000630 0.039602 -0.010508 0.011490 0.007820 0.013050 -0.001542 -0.020370 0.004256 0.016114 1.889372 2.304860 -0.576436 -0.002108 1.879431 0.050953 1.483825 0.000002 39 H -0.323943 6.846832 10.784695 0.108926 1.134231 0.80632346E+01 0.77378151E+02 1.643781 1.545668 -0.751080 2.517633 0.999774 3.135840 8.006355 0.574437 1.111103 -0.752797 0.025821 0.000950 0.031138 0.040462 -0.015035 0.008467 0.011117 0.011756 0.016605 -0.025241 0.011616 0.013625 1.676208 1.753694 -0.005890 0.454371 1.391975 0.009127 1.882955 0.000001 40 H 5.548635 8.186464 10.784695 0.123530 1.170846 0.84828015E+01 0.83430041E+02 1.756946 1.645466 -0.915037 2.445983 0.998990 3.296850 8.859184 0.520299 1.196933 -0.730184 -0.003781 0.018415 0.033696 0.038585 -0.006225 0.008510 0.010883 0.006125 0.034949 -0.018951 0.001023 0.017927 1.798531 1.560192 -0.234620 -0.124261 1.888222 0.445006 1.947178 0.000002 41 H 4.842325 10.141560 10.039309 0.129885 0.995705 0.70286159E+01 0.66969707E+02 1.667421 1.565990 -0.904436 2.461980 0.998958 3.349742 9.313591 0.491313 1.308397 -0.703270 0.036372 0.004989 0.000935 0.036724 0.005183 0.002134 0.010302 0.014263 -0.016310 -0.015411 0.002010 0.013402 1.719873 2.251013 -0.143302 -0.067851 1.600468 0.123162 1.308138 0.000002 42 H 3.807512 11.650645 11.440059 0.107990 1.350836 0.10082688E+02 0.10634498E+03 2.120502 1.930811 -1.447035 2.193023 0.991257 4.042963 12.276044 0.418823 1.386547 -0.685280 0.020422 0.020606 0.015478 0.032882 -0.001464 -0.007802 0.004331 0.003816 -0.048131 -0.018787 0.005684 0.013103 2.257138 2.132956 0.424094 0.280121 2.476303 0.660272 2.162155 0.000003 43 H 0.234386 10.573184 9.967291 0.116678 1.054961 0.74418667E+01 0.71550335E+02 1.694118 1.580835 -0.954428 2.428903 0.998559 3.386249 9.296763 0.505887 1.259281 -0.713770 -0.039218 0.006102 -0.004962 0.039999 -0.001939 0.005653 0.006325 0.022492 -0.012488 -0.014319 -0.000676 0.014996 1.758112 2.369998 -0.154699 0.017113 1.550848 0.125470 1.353489 0.000002 44 H 1.240636 8.909035 8.703375 0.124858 1.192389 0.87349639E+01 0.88078960E+02 1.899374 1.760305 -1.053141 2.386138 0.996961 3.588364 10.341539 0.456614 1.330289 -0.698741 -0.024604 -0.018363 -0.019001 0.036105 -0.003546 0.004302 0.010632 0.012320 -0.025883 -0.017504 0.005905 0.011599 1.986586 2.027194 0.365732 0.254996 2.064217 0.542638 1.868347 0.000001 45 H -0.037010 9.393412 33.715227 0.089060 1.211581 0.88559966E+01 0.91449905E+02 2.024341 1.846930 -1.759072 2.027807 0.989802 4.501640 14.031516 0.410644 1.444424 -0.670715 0.033547 -0.039222 -0.010465 0.052662 -0.015643 0.007899 0.011936 0.006503 -0.061458 -0.029177 0.002908 0.026269 2.118790 2.538534 -0.516464 -0.371464 1.932279 0.268232 1.885556 0.000000 46 H 3.788650 12.026317 33.383944 0.131070 1.132182 0.80991040E+01 0.80335032E+02 1.851859 1.707595 -1.053342 2.390634 0.997464 3.537371 10.192246 0.457377 1.350094 -0.694462 -0.016281 0.000961 -0.032320 0.036202 -0.012099 0.001180 0.004848 -0.001628 0.009975 -0.014767 0.003300 0.011468 1.933002 1.762890 -0.063877 0.481669 1.501277 -0.059479 2.534838 0.000001 47 H 3.010230 13.223674 35.220403 0.107762 1.165777 0.83544556E+01 0.81293074E+02 1.711541 1.603292 -0.737106 2.522625 0.999819 3.189790 8.336004 0.545547 1.153821 -0.742007 -0.033684 0.021023 -0.003381 0.039850 -0.016853 0.004597 0.007251 0.011293 0.023884 -0.024050 0.010191 0.013860 1.751358 2.060840 -0.482843 0.043220 1.787124 -0.012264 1.406110 -0.000005 48 H 4.124460 13.156532 1.242310 0.108215 1.129076 0.79098359E+01 0.75433100E+02 1.628811 1.522390 -0.735584 2.523571 0.999801 3.114046 7.888487 0.584516 1.098792 -0.755991 -0.015377 0.020649 0.031547 0.040719 -0.016351 0.005052 0.008873 0.012288 0.029851 -0.025373 0.011802 0.013571 1.674509 1.474100 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15.052178 0.000003 204 N 4.525847 0.311728 9.444801 -0.054041 38.669054 0.36251785E+03 0.79601441E+04 9.474013 6.006998 0.198643 2.134258 0.998882 23.920722 61.675598 0.747305 0.373265 -1.119012 0.005079 0.003357 -0.007079 0.009336 -0.040658 -0.031750 -0.046810 0.028014 0.043417 -0.083037 0.035657 0.047380 13.269776 12.084622 -7.148585 2.377746 15.566331 -7.290709 12.158375 0.000001 205 N -0.499303 13.540198 15.437778 -0.305291 43.093736 0.61609235E+03 0.15704429E+05 10.545602 8.252535 -0.469792 1.856276 0.995661 30.674673 89.959835 0.579655 0.414534 -1.072120 0.023622 -0.022346 0.093921 0.099391 -0.048557 -0.048070 0.009501 -0.009180 -0.175374 -0.081815 -0.007285 0.089100 12.301640 12.726921 -3.363632 -2.644866 8.530921 -0.942565 15.647079 -0.000000 206 N 6.218781 13.637713 17.399909 -0.055070 36.127454 0.36784080E+03 0.81417194E+04 9.120727 6.110798 0.229149 2.151353 0.998808 24.086677 63.240615 0.726913 0.380686 -1.108703 0.004872 0.006754 0.015316 0.017434 -0.052799 -0.011220 -0.016363 0.048196 0.109779 -0.079716 0.039264 0.040452 11.991656 15.250805 -5.665350 -5.700803 8.116239 1.970847 12.607925 -0.000001 207 N 2.065653 9.070494 29.135962 -0.271544 42.511218 0.57824669E+03 0.14457431E+05 10.417987 7.960166 -0.294810 1.927237 0.996113 29.379310 84.364886 0.596164 0.410925 -1.078222 -0.010995 -0.036334 -0.079198 0.087826 -0.045145 0.046755 -0.033520 0.007890 -0.086132 -0.058141 -0.029634 0.087775 12.475696 12.099268 -2.764311 3.126264 10.275645 3.284010 15.052176 0.000003 208 N 2.517947 7.681305 27.449301 -0.054041 38.669034 0.36251783E+03 0.79601433E+04 9.474010 6.006998 0.198643 2.134258 0.998882 23.920722 61.675598 0.747305 0.373265 -1.119012 -0.005079 -0.003357 -0.007079 0.009336 -0.040658 0.031751 0.046810 0.028014 0.043417 -0.083037 0.035657 0.047380 13.269769 12.084624 -7.148584 -2.377740 15.566319 7.290697 12.158363 0.000001 209 O 2.222339 8.344726 33.250711 -0.520585 36.098187 0.54433038E+03 0.13153722E+05 8.748516 7.284823 0.461686 2.203587 0.996689 27.535053 73.068388 0.693287 0.365600 -1.131426 0.017358 0.017299 -0.029491 0.038344 -0.006845 -0.012760 0.045684 0.027921 -0.089875 -0.063159 0.018429 0.044730 10.006894 15.632136 -1.714444 -1.847269 5.950171 -0.745822 8.438375 0.000002 210 O 3.918566 8.613292 31.866525 -0.485058 37.734240 0.55029844E+03 0.13357522E+05 9.083546 7.349305 -0.044630 2.067237 0.993283 26.863404 71.853872 0.685572 0.368066 -1.127558 -0.025937 0.037321 0.012792 0.047215 0.043644 0.001136 -0.030476 -0.050435 0.087857 -0.067945 0.008445 0.059500 10.841830 8.672513 1.049570 -0.989430 7.866040 -4.497691 15.986936 -0.000001 211 O 5.489518 11.386875 29.536742 -0.493549 37.417857 0.53345275E+03 0.12847367E+05 9.057310 7.246551 0.177632 2.125330 0.994905 27.109600 72.209935 0.688953 0.369146 -1.126820 -0.011784 -0.016419 0.023644 0.031104 -0.020726 -0.015399 0.036526 0.024191 -0.047930 -0.047096 -0.002433 0.049529 10.590353 15.162099 -3.941192 -1.372419 8.430611 -1.129498 8.178350 0.000002 212 O 3.676872 11.294156 30.798498 -0.489246 38.081134 0.55154469E+03 0.13384793E+05 9.139676 7.362484 0.024487 2.087038 0.993378 26.906242 71.775428 0.684819 0.368552 -1.128074 0.014706 -0.040758 -0.007577 0.043988 0.062954 -0.003919 -0.022658 -0.033383 0.097319 -0.082376 0.019499 0.062877 11.048780 8.800446 1.770968 -2.069141 9.566893 -5.393572 14.778999 0.000004 213 O 3.357044 15.634373 15.246211 -0.520585 36.098186 0.54433038E+03 0.13153722E+05 8.748516 7.284823 0.461686 2.203587 0.996689 27.535054 73.068389 0.693288 0.365600 -1.131426 -0.017358 -0.017299 -0.029491 0.038344 -0.006845 0.012760 -0.045684 0.027921 -0.089875 -0.063159 0.018429 0.044730 10.006893 15.632133 -1.714442 1.847271 5.950170 0.745823 8.438376 0.000002 214 O 1.660818 15.365807 13.862025 -0.485058 37.734235 0.55029824E+03 0.13357516E+05 9.083545 7.349304 -0.044630 2.067237 0.993283 26.863404 71.853873 0.685572 0.368066 -1.127558 0.025937 -0.037321 0.012792 0.047215 0.043644 -0.001136 0.030476 -0.050435 0.087857 -0.067945 0.008445 0.059500 10.841829 8.672509 1.049569 0.989427 7.866040 4.497693 15.986940 -0.000001 215 O 0.089866 12.592224 11.532242 -0.493549 37.417840 0.53345233E+03 0.12847355E+05 9.057307 7.246548 0.177632 2.125330 0.994905 27.109600 72.209934 0.688954 0.369146 -1.126820 0.011784 0.016419 0.023644 0.031104 -0.020726 0.015399 -0.036526 0.024191 -0.047930 -0.047096 -0.002433 0.049529 10.590350 15.162093 -3.941192 1.372419 8.430609 1.129498 8.178347 0.000002 216 O 1.902511 12.684943 12.793998 -0.489246 38.081137 0.55154469E+03 0.13384793E+05 9.139676 7.362484 0.024487 2.087038 0.993378 26.906242 71.775429 0.684819 0.368552 -1.128074 -0.014706 0.040758 -0.007577 0.043988 0.062954 0.003919 0.022658 -0.033383 0.097319 -0.082376 0.019499 0.062877 11.048781 8.800446 1.770968 2.069142 9.566894 5.393572 14.779002 0.000004 217 O 4.089250 7.641340 2.758289 -0.520585 36.098189 0.54433041E+03 0.13153723E+05 8.748517 7.284823 0.461686 2.203587 0.996689 27.535054 73.068391 0.693287 0.365600 -1.131426 -0.017358 -0.017299 0.029491 0.038344 -0.006845 -0.012760 0.045684 0.027921 -0.089875 -0.063159 0.018429 0.044730 10.006894 15.632136 -1.714444 -1.847269 5.950171 -0.745822 8.438375 0.000002 218 O 2.393023 7.372774 4.142475 -0.485058 37.734239 0.55029842E+03 0.13357522E+05 9.083546 7.349305 -0.044630 2.067237 0.993283 26.863403 71.853871 0.685572 0.368066 -1.127558 0.025937 -0.037321 -0.012792 0.047215 0.043644 0.001136 -0.030476 -0.050435 0.087857 -0.067945 0.008445 0.059500 10.841830 8.672513 1.049570 -0.989430 7.866041 -4.497692 15.986936 -0.000001 219 O 0.822071 4.599191 6.472258 -0.493549 37.417855 0.53345271E+03 0.12847366E+05 9.057309 7.246551 0.177632 2.125330 0.994905 27.109600 72.209932 0.688953 0.369146 -1.126820 0.011784 0.016419 -0.023644 0.031104 -0.020726 -0.015399 0.036526 0.024191 -0.047930 -0.047096 -0.002433 0.049529 10.590353 15.162098 -3.941192 -1.372419 8.430610 -1.129498 8.178349 0.000003 220 O 2.634717 4.691910 5.210502 -0.489246 38.081135 0.55154470E+03 0.13384793E+05 9.139676 7.362484 0.024487 2.087038 0.993378 26.906242 71.775429 0.684819 0.368552 -1.128074 -0.014706 0.040758 0.007577 0.043988 0.062954 -0.003919 -0.022658 -0.033383 0.097319 -0.082376 0.019499 0.062877 11.048780 8.800446 1.770968 -2.069141 9.566894 -5.393572 14.779000 0.000004 221 O 2.954545 0.351693 20.762789 -0.520585 36.098185 0.54433036E+03 0.13153721E+05 8.748516 7.284823 0.461686 2.203587 0.996689 27.535053 73.068387 0.693287 0.365600 -1.131426 0.017358 0.017299 0.029491 0.038344 -0.006845 0.012760 -0.045684 0.027921 -0.089875 -0.063159 0.018429 0.044730 10.006893 15.632134 -1.714442 1.847271 5.950170 0.745823 8.438376 0.000002 222 O 4.650771 0.620259 22.146975 -0.485058 37.734234 0.55029824E+03 0.13357516E+05 9.083545 7.349304 -0.044630 2.067237 0.993283 26.863404 71.853873 0.685572 0.368066 -1.127558 -0.025937 0.037321 -0.012792 0.047215 0.043644 -0.001136 0.030476 -0.050435 0.087857 -0.067945 0.008445 0.059500 10.841829 8.672509 1.049569 0.989427 7.866040 4.497693 15.986940 -0.000001 223 O 6.221723 3.393842 24.476758 -0.493549 37.417839 0.53345231E+03 0.12847355E+05 9.057307 7.246548 0.177632 2.125330 0.994905 27.109600 72.209933 0.688954 0.369146 -1.126820 -0.011784 -0.016419 -0.023644 0.031104 -0.020726 0.015399 -0.036526 0.024191 -0.047930 -0.047096 -0.002433 0.049529 10.590349 15.162092 -3.941191 1.372419 8.430609 1.129498 8.178347 0.000003 224 O 4.409078 3.301123 23.215002 -0.489246 38.081136 0.55154468E+03 0.13384793E+05 9.139676 7.362484 0.024487 2.087038 0.993378 26.906242 71.775428 0.684819 0.368552 -1.128074 0.014706 -0.040758 0.007577 0.043988 0.062954 0.003919 0.022658 -0.033383 0.097319 -0.082376 0.019499 0.062877 11.048780 8.800446 1.770968 2.069142 9.566893 5.393572 14.779001 0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000160 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= 321108 The rms potential error without charges in kcal/mol is= 2.40558 The rms potential error with partial charges in kcal/mol is= 0.92842 The RRMSE value at monopole order= 0.38594 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.93157 The RRMSE value at monopole order with cloud penetration is= 0.38725 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.42636 The RRMSE value at dipole order= 0.17724 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.42214 The RRMSE value at dipole order with cloud penetration= 0.17548 ****************************************************** 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.