228 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 18.163000 0.000000 0.000000 }, { 6.161867 18.960785 0.000000 }, { -6.161834 -4.846713 18.330880 }] Cd 12.134459 0.396146 17.325431 0.989472 Cd 13.200743 -0.750572 14.130542 1.022942 Cd 12.831316 7.199113 6.356966 1.027291 Cd 15.110081 16.648572 4.811673 0.989470 Cd 14.043787 13.852947 2.886380 1.022904 Cd 14.413211 4.305550 8.584901 1.027294 Cd 6.028574 13.717926 1.005449 0.989472 Cd 4.962290 14.864644 4.200338 1.022920 Cd 5.331717 6.914959 11.973914 1.027291 Cd 3.052952 -2.534500 13.519207 0.989470 Cd 4.119246 0.261125 15.444500 1.022933 Cd 3.749822 9.808522 9.745979 1.027296 H 8.039951 -1.062461 15.449266 0.122143 H 13.510423 14.807034 12.956266 0.130464 H 11.008542 -3.414978 14.299919 0.099268 H 14.969728 14.121324 11.046188 0.118178 H 17.242275 10.896734 10.936203 0.111789 H 17.205312 13.179214 14.186268 0.119379 H 15.773190 14.101729 8.789657 0.125203 H 14.373601 11.705208 5.913542 0.111923 H 15.169280 10.188740 9.598049 0.137467 H 1.340863 10.468668 11.838082 0.098102 H 2.316297 8.426422 15.130308 0.136676 H 17.491338 11.113309 15.187134 0.126055 H 19.204582 15.207584 2.921942 0.122146 H 13.734132 8.740884 17.626974 0.130458 H 16.235984 14.697767 0.353786 0.099266 H 12.274822 7.069543 16.475795 0.118179 H 10.002269 7.787475 13.330216 0.111792 H 10.039243 10.346121 16.367643 0.119380 H 11.471355 4.892989 15.880041 0.125201 H 12.870933 2.725019 12.827950 0.111923 H 12.075259 6.674753 12.303687 0.137467 H 7.740682 8.768812 13.146907 0.098098 H 6.765251 12.473696 12.014059 0.136679 H 9.753215 11.841818 14.626209 0.126057 H 10.123082 15.176533 2.881614 0.122143 H 4.652610 -0.692962 5.374614 0.130464 H 7.154491 17.529050 4.030961 0.099267 H 3.193305 -0.007252 7.284692 0.118177 H 0.920758 3.217338 7.394677 0.111789 H 0.957721 0.934858 4.144612 0.119379 H 2.389843 0.012343 9.541223 0.125203 H 3.789432 2.408864 12.417338 0.111924 H 2.993753 3.925332 8.732831 0.137467 H 16.822170 3.645404 6.492798 0.098101 H 15.846736 5.687650 3.200572 0.136676 H 0.671695 3.000763 3.143746 0.126055 H -1.041549 -1.093512 15.408938 0.122146 H 4.428901 5.373188 0.703906 0.130458 H 1.927049 -0.583695 17.977094 0.099267 H 5.888211 7.044529 1.855085 0.118179 H 8.160764 6.326597 5.000664 0.111791 H 8.123790 3.767951 1.963237 0.119380 H 6.691678 9.221083 2.450839 0.125201 H 5.292100 11.389053 5.502930 0.111923 H 6.087774 7.439319 6.027193 0.137467 H 10.422351 5.345260 5.183973 0.098098 H 11.397782 1.640376 6.316821 0.136678 H 8.409818 2.272254 3.704671 0.126057 C 10.503520 -1.256920 15.876375 0.590726 C 9.671530 -2.121522 15.058818 -0.024019 C 8.356258 -1.801585 14.981828 -0.115118 C 7.464134 -2.561673 14.206432 -0.014959 C 14.096437 15.307881 13.478696 -0.144711 C 15.443171 14.970038 13.537355 0.100360 C 10.100969 -3.210643 14.294420 -0.171333 C 5.942581 -2.225513 14.111111 0.634644 C 15.989308 13.855783 12.774790 0.090234 C 15.570692 13.545353 11.460466 -0.209475 C 15.988975 12.464359 10.765726 0.102241 C 16.929601 11.635858 11.403640 -0.207209 C 17.413865 11.841860 12.661139 0.089937 C 16.900482 12.998868 13.326550 -0.213625 C 15.503024 12.209129 9.414740 0.082074 C 15.493563 13.260078 8.509194 -0.156963 C 15.074489 13.083785 7.196703 -0.019752 C 14.659297 11.833790 6.789758 -0.145166 C 14.660716 10.745446 7.686138 -0.004374 C 15.119619 10.910278 9.013294 -0.162035 C 14.994966 14.210561 6.212335 0.634813 C 14.117738 9.370395 7.264528 0.584236 C 18.283142 10.896617 13.403539 0.094346 C 1.175934 10.254459 12.727130 -0.171673 C 1.973723 9.318894 13.354046 -0.006767 C 1.786556 9.046658 14.684868 -0.120732 C 0.752299 9.749490 15.361277 0.015804 C -0.019543 10.651539 14.710531 -0.151246 C 0.485609 9.431951 16.820415 0.541894 C 3.052220 8.579891 12.620811 0.584698 C 16.741014 15.670211 2.843119 0.590723 C 17.573000 15.100822 1.798259 -0.024022 C 18.888273 14.944609 2.087887 -0.115108 C 19.780394 14.389265 1.154845 -0.014998 C 13.148120 9.117932 18.244725 -0.144670 C 11.801386 9.261000 17.933100 0.100346 C 17.143557 14.640219 0.549926 -0.171335 C 21.301947 14.211183 1.455472 0.634649 C 11.255245 8.808594 16.660937 0.090238 C 11.673858 7.617286 16.024855 -0.209478 C 11.255571 7.221948 14.802186 0.102241 C 10.314945 8.050449 14.164271 -0.207216 C 9.830684 9.213512 14.684868 0.089945 C 10.344071 9.561065 15.973529 -0.213631 C 11.741519 5.981087 14.210098 0.082074 C 11.750979 4.836985 14.994660 -0.156949 C 12.170050 3.613162 14.488728 -0.019753 C 12.585239 3.539257 13.176237 -0.145172 C 12.583821 4.684057 12.353180 -0.004372 C 12.124920 5.924988 12.851780 -0.162037 C 12.249573 2.373473 15.326449 0.634810 C 13.126795 4.627942 10.916039 0.584234 C 8.961407 10.172869 13.960798 0.094332 C 7.905613 9.683079 13.167071 -0.171667 C 7.107824 10.528314 12.422837 -0.006771 C 7.294993 11.884511 12.499827 -0.120747 C 8.329253 12.358792 13.352213 0.015788 C 9.101095 11.499086 14.057952 -0.151249 C 8.595946 13.850622 13.418204 0.541936 C 6.029324 10.008341 11.520958 0.584696 C 7.659513 15.370992 2.454505 0.590726 C 8.491503 16.235594 3.272062 -0.024020 C 9.806775 15.915657 3.349052 -0.115119 C 10.698899 16.675745 4.124448 -0.014960 C 4.066596 -1.193809 4.852184 -0.144711 C 2.719862 -0.855966 4.793525 0.100362 C 8.062064 17.324715 4.036460 -0.171333 C 12.220452 16.339585 4.219769 0.634644 C 2.173725 0.258289 5.556090 0.090233 C 2.592341 0.568719 6.870414 -0.209475 C 2.174058 1.649713 7.565154 0.102241 C 1.233432 2.478214 6.927240 -0.207209 C 0.749168 2.272212 5.669741 0.089937 C 1.262551 1.115204 5.004330 -0.213625 C 2.660009 1.904943 8.916140 0.082074 C 2.669470 0.853994 9.821686 -0.156962 C 3.088544 1.030287 11.134177 -0.019752 C 3.503736 2.280282 11.541122 -0.145166 C 3.502317 3.368626 10.644742 -0.004374 C 3.043414 3.203794 9.317586 -0.162036 C 3.168067 -0.096489 12.118545 0.634814 C 4.045295 4.743677 11.066352 0.584235 C -0.120109 3.217455 4.927341 0.094345 C 16.987099 3.859613 5.603750 -0.171672 C 16.189310 4.795178 4.976834 -0.006769 C 16.376477 5.067414 3.646012 -0.120730 C 17.410734 4.364582 2.969603 0.015809 C 18.182576 3.462533 3.620349 -0.151245 C 17.677424 4.682121 1.510465 0.541887 C 15.110813 5.534181 5.710069 0.584698 C 1.422019 -1.556139 15.487761 0.590723 C 0.590033 -0.986750 16.532621 -0.024022 C -0.725240 -0.830537 16.242993 -0.115108 C -1.617361 -0.275193 17.176035 -0.014996 C 5.014913 4.996140 0.086155 -0.144670 C 6.361647 4.853072 0.397780 0.100346 C 1.019476 -0.526147 17.780954 -0.171336 C -3.138914 -0.097111 16.875408 0.634648 C 6.907788 5.305478 1.669943 0.090238 C 6.489175 6.496786 2.306025 -0.209476 C 6.907462 6.892124 3.528694 0.102240 C 7.848088 6.063623 4.166609 -0.207214 C 8.332349 4.900560 3.646012 0.089945 C 7.818962 4.553007 2.357351 -0.213630 C 6.421514 8.132985 4.120782 0.082075 C 6.412054 9.277087 3.336220 -0.156950 C 5.992983 10.500910 3.842152 -0.019754 C 5.577794 10.574815 5.154643 -0.145173 C 5.579212 9.430015 5.977700 -0.004372 C 6.038113 8.189084 5.479100 -0.162036 C 5.913460 11.740599 3.004431 0.634810 C 5.036238 9.486130 7.414841 0.584234 C 9.201626 3.941203 4.370082 0.094333 C 10.257420 4.430993 5.163809 -0.171662 C 11.055209 3.585758 5.908043 -0.006771 C 10.868040 2.229561 5.831053 -0.120743 C 9.833780 1.755280 4.978667 0.015792 C 9.061938 2.614986 4.272928 -0.151249 C 9.567087 0.263450 4.912676 0.541930 C 12.133709 4.105731 6.809922 0.584697 O 11.808794 -1.435610 15.792053 -0.604979 O 10.061631 -0.376996 16.585780 -0.451279 O 5.617458 -1.327209 15.001992 -0.634680 O 5.239410 -2.749161 13.352213 -0.465247 O 15.303260 15.314873 6.646777 -0.512980 O 14.692919 13.979271 5.064822 -0.627534 O 13.880620 9.219609 6.049190 -0.573331 O 13.919160 8.517064 8.096750 -0.532125 O -0.094061 10.326330 17.489493 -0.531658 O 0.879792 8.303923 17.286020 -0.529395 O 3.982396 8.013422 13.357712 -0.534657 O 2.987973 8.443645 11.350481 -0.585238 O 15.435739 15.634366 2.648812 -0.604983 O 17.182906 16.131123 3.875148 -0.451279 O 21.627074 14.842844 2.551658 -0.634680 O 22.005116 13.611351 0.755232 -0.465236 O 11.941281 2.511200 16.505124 -0.512965 O 12.551616 1.323205 14.809518 -0.627535 O 13.363910 3.491525 10.459600 -0.573329 O 13.325373 5.650641 10.303788 -0.532126 O 9.175618 14.268852 14.453899 -0.531763 O 8.201761 14.589102 12.446668 -0.529524 O 5.099148 10.865560 11.161673 -0.534657 O 6.093568 8.815042 11.064519 -0.585236 O 6.354239 15.549682 2.538827 -0.604980 O 8.101402 14.491068 1.745100 -0.451280 O 12.545575 15.441281 3.328888 -0.634679 O 12.923623 16.863233 4.978667 -0.465245 O 2.859773 -1.200801 11.684103 -0.512984 O 3.470114 0.134801 13.266058 -0.627535 O 4.282413 4.894463 12.281690 -0.573330 O 4.243873 5.597008 10.234130 -0.532125 O 18.257094 3.787742 0.841387 -0.531631 O 17.283241 5.810149 1.044860 -0.529361 O 14.180637 6.100650 4.973168 -0.534656 O 15.175060 5.670427 6.980399 -0.585238 O 2.727294 -1.520294 15.682068 -0.604984 O 0.980127 -2.017051 14.455732 -0.451279 O -3.464041 -0.728772 15.779222 -0.634681 O -3.842083 0.502721 17.575648 -0.465235 O 6.221752 11.602872 1.825756 -0.512969 O 5.611417 12.790867 3.521362 -0.627534 O 4.799123 10.622547 7.871280 -0.573330 O 4.837660 8.463431 8.027092 -0.532126 O 8.987415 -0.154780 3.876981 -0.531737 O 9.961272 -0.475030 5.884212 -0.529492 O 13.063885 3.248512 7.169207 -0.534657 O 12.069465 5.299030 7.266361 -0.585236 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 12.134459 0.396146 17.325431 0.989472 172.986803 0.42734593E+04 0.16134748E+06 23.569304 20.178984 0.764364 1.970241 0.998416 75.724401 200.541128 0.454018 0.357314 -1.219124 0.004419 0.007954 0.027150 0.028634 -0.001867 0.029627 0.026223 -0.023867 -0.097384 -0.055835 0.015133 0.040702 29.150706 26.725928 5.602693 -0.061132 23.018590 -7.442557 37.707599 -0.002977 2 Cd 13.200743 -0.750572 14.130542 1.022942 137.359124 0.35344678E+04 0.12873004E+06 20.696331 18.871198 0.495739 1.882884 0.999878 76.810148 207.425978 0.445086 0.377838 -1.188494 0.032894 0.046090 0.054806 0.078804 -0.053078 0.011696 -0.084804 0.016123 -0.128325 -0.107822 0.000397 0.107425 22.242654 23.296739 1.736230 1.342949 22.472537 1.836811 20.958684 0.076293 3 Cd 12.831316 7.199113 6.356966 1.027291 133.069633 0.31507982E+04 0.11093971E+06 20.035204 17.456996 0.896295 2.015803 0.999563 74.123072 193.563132 0.479612 0.362702 -1.206840 -0.031834 -0.028461 0.016428 0.045753 -0.021770 0.013780 -0.030837 0.204809 0.197941 -0.141821 0.054128 0.087693 23.758935 21.104348 6.046949 0.213000 35.885258 5.218003 14.287198 0.000041 4 Cd 15.110081 16.648572 4.811673 0.989470 172.984148 0.42733786E+04 0.16134355E+06 23.568997 20.178737 0.764428 1.970261 0.998416 75.723935 200.538859 0.454023 0.357312 -1.219127 -0.004414 0.024213 0.014638 0.028636 -0.029128 -0.005751 0.007818 0.045760 0.111500 -0.055845 0.015148 0.040697 29.150294 26.725485 1.491330 -5.400824 40.425778 -2.839875 20.299621 -0.002964 5 Cd 14.043787 13.852947 2.886380 1.022904 137.364834 0.35346568E+04 0.12873871E+06 20.696947 18.871746 0.495754 1.882879 0.999878 76.811432 207.431223 0.445078 0.377840 -1.188492 -0.032893 0.041214 0.058570 0.078810 -0.024882 0.048318 -0.087610 0.026668 -0.096796 -0.107851 0.000408 0.107442 22.243332 23.297480 -0.854604 -2.021919 20.150375 1.222717 23.282142 0.076209 6 Cd 14.413211 4.305550 8.584901 1.027294 133.069268 0.31507855E+04 0.11093914E+06 20.035169 17.456961 0.896280 2.015801 0.999563 74.122946 193.562670 0.479612 0.362702 -1.206840 0.031835 0.023158 -0.023317 0.045754 -0.018887 0.017521 0.022952 0.001343 -0.412436 -0.141819 0.054127 0.087693 23.758906 21.104280 1.339761 -5.900518 13.119397 -0.801322 37.053040 0.000040 7 Cd 6.028574 13.717926 1.005449 0.989472 172.985964 0.42734340E+04 0.16134625E+06 23.569209 20.178908 0.764377 1.970246 0.998416 75.724253 200.540421 0.454020 0.357314 -1.219125 -0.004418 -0.007955 -0.027152 0.028636 -0.001867 0.029627 0.026224 -0.023869 -0.097383 -0.055836 0.015133 0.040703 29.150578 26.725792 5.602656 -0.061153 23.018474 -7.442516 37.707467 -0.002974 8 Cd 4.962290 14.864644 4.200338 1.022920 137.363126 0.35346013E+04 0.12873617E+06 20.696777 18.871598 0.495712 1.882871 0.999878 76.810982 207.429563 0.445080 0.377840 -1.188492 -0.032892 -0.046094 -0.054821 0.078815 -0.053076 0.011699 -0.084812 0.016123 -0.128371 -0.107835 0.000402 0.107433 22.243138 23.297255 1.736278 1.342981 22.473025 1.836862 20.959135 0.076295 9 Cd 5.331717 6.914959 11.973914 1.027291 133.069532 0.31507955E+04 0.11093959E+06 20.035192 17.456987 0.896296 2.015804 0.999563 74.123060 193.563069 0.479612 0.362702 -1.206840 0.031834 0.028461 -0.016428 0.045753 -0.021771 0.013781 -0.030837 0.204809 0.197940 -0.141821 0.054127 0.087693 23.758918 21.104337 6.046946 0.213003 35.885223 5.218006 14.287195 0.000041 10 Cd 3.052952 -2.534500 13.519207 0.989470 172.983615 0.42733620E+04 0.16134275E+06 23.568936 20.178688 0.764436 1.970264 0.998416 75.723826 200.538359 0.454024 0.357312 -1.219127 0.004414 -0.024213 -0.014639 0.028636 -0.029129 -0.005751 0.007819 0.045761 0.111502 -0.055846 0.015149 0.040698 29.150214 26.725419 1.491322 -5.400811 40.425649 -2.839898 20.299575 -0.002965 11 Cd 4.119246 0.261125 15.444500 1.022933 137.359382 0.35344753E+04 0.12873036E+06 20.696343 18.871205 0.495788 1.882895 0.999878 76.810282 207.426309 0.445087 0.377838 -1.188494 0.032895 -0.041198 -0.058560 0.078795 -0.024879 0.048320 -0.087595 0.026648 -0.096802 -0.107836 0.000404 0.107432 22.242674 23.296783 -0.854581 -2.021847 20.149786 1.222666 23.281453 0.076213 12 Cd 3.749822 9.808522 9.745979 1.027296 133.068976 0.31507768E+04 0.11093875E+06 20.035137 17.456934 0.896283 2.015802 0.999563 74.122885 193.562415 0.479613 0.362702 -1.206840 -0.031835 -0.023158 0.023316 0.045754 -0.018887 0.017522 0.022952 0.001343 -0.412441 -0.141821 0.054127 0.087694 23.758866 21.104246 1.339761 -5.900504 13.119377 -0.801328 37.052976 0.000041 13 H 8.039951 -1.062461 15.449266 0.122143 1.194587 0.89827777E+01 0.90047669E+02 1.796399 1.703009 -1.300680 2.263512 0.995572 3.529635 9.725128 0.504649 1.210750 -0.724645 -0.013079 0.030407 0.021241 0.039330 -0.005207 -0.005143 0.004751 -0.016822 -0.004682 -0.010854 -0.002341 0.013196 1.830930 1.867035 -0.199667 -0.044032 1.980413 0.387962 1.645341 0.000061 14 H 13.510423 14.807034 12.956266 0.130464 1.100725 0.80857109E+01 0.78570916E+02 1.677907 1.599910 -1.084020 2.377144 0.997445 3.276830 8.750175 0.530956 1.187146 -0.731742 -0.024358 -0.022527 -0.020828 0.039173 0.007205 0.005791 0.007959 -0.002901 -0.005265 -0.007942 -0.006320 0.014262 1.704416 1.868861 0.153533 0.200866 1.648889 0.311861 1.595497 -0.000001 15 H 11.008542 -3.414978 14.299919 0.099268 1.332667 0.10450608E+02 0.10935895E+03 1.962044 1.858357 -1.436954 2.181269 0.993492 3.884210 11.118327 0.472330 1.239219 -0.716777 0.032029 -0.014326 0.005996 0.035595 -0.010442 0.003065 0.004511 0.016520 -0.005003 -0.014715 0.000525 0.014191 2.005936 2.475547 -0.116399 0.097655 1.938677 0.224253 1.603585 0.000396 16 H 14.969728 14.121324 11.046188 0.118178 1.129222 0.84285677E+01 0.82828734E+02 1.712017 1.636672 -1.045598 2.383371 0.997655 3.365699 9.063668 0.522971 1.191793 -0.730397 -0.022062 0.021406 -0.016970 0.035113 -0.009787 0.007435 -0.001285 -0.004619 0.000508 -0.012408 -0.000322 0.012730 1.742188 1.667421 -0.366826 0.183628 1.728974 -0.061691 1.830169 -0.000003 17 H 17.242275 10.896734 10.936203 0.111789 1.173637 0.88441361E+01 0.88167915E+02 1.769947 1.686657 -1.073125 2.365088 0.997150 3.471661 9.487562 0.509356 1.206229 -0.726523 0.010296 -0.028085 -0.015624 0.033748 -0.008256 0.002417 0.006113 -0.010874 0.003730 -0.012468 0.001185 0.011283 1.803313 1.671830 -0.309322 0.052372 1.926812 0.300506 1.811297 -0.000005 18 H 17.205312 13.179214 14.186268 0.119379 1.083652 0.80337390E+01 0.78282634E+02 1.687822 1.614827 -1.054033 2.382394 0.997596 3.367941 9.135860 0.516408 1.217210 -0.724000 0.011450 0.006778 0.034466 0.036946 -0.004677 0.007751 0.006586 0.000485 0.027463 -0.013744 0.000047 0.013696 1.719779 1.477132 -0.124028 0.266152 1.704132 0.118484 1.978072 -0.000023 19 H 15.773190 14.101729 8.789657 0.125203 1.187548 0.89846745E+01 0.89720969E+02 1.771659 1.691335 -1.155067 2.336331 0.996693 3.407606 9.252289 0.513720 1.193955 -0.730021 0.012322 0.035195 0.009856 0.038570 0.008032 0.003840 0.006837 -0.012540 -0.009091 -0.008750 -0.006339 0.015089 1.796833 1.426342 0.194273 0.119902 2.098912 0.105201 1.865244 -0.000010 20 H 14.373601 11.705208 5.913542 0.111923 1.306851 0.10122838E+02 0.10535590E+03 1.959320 1.847497 -1.413206 2.202364 0.993656 3.826768 11.015287 0.465428 1.264435 -0.711366 -0.010270 -0.007517 -0.033440 0.035779 0.000606 0.004050 0.003904 0.001143 0.017689 -0.005317 -0.003442 0.008759 2.003517 1.586435 0.096005 0.287559 1.920884 -0.007661 2.503233 0.000238 21 H 15.169280 10.188740 9.598049 0.137467 1.113240 0.82192929E+01 0.80406594E+02 1.711138 1.630345 -1.106146 2.373420 0.997109 3.284721 8.876138 0.516289 1.212707 -0.725957 0.001110 -0.032151 0.024948 0.040710 -0.002050 0.002031 -0.008760 -0.016200 0.020769 -0.011879 -0.003049 0.014928 1.738325 1.403233 0.065962 0.126373 1.984054 -0.286119 1.827688 -0.000001 22 H 1.340863 10.468668 11.838082 0.098102 1.250681 0.95889493E+01 0.98184518E+02 1.876840 1.777118 -1.297477 2.245370 0.994866 3.802481 10.758775 0.484330 1.235074 -0.717540 0.003902 0.011158 -0.030080 0.032319 -0.001307 -0.001668 -0.009998 -0.000383 0.021000 -0.010026 -0.003101 0.013127 1.919051 1.827677 -0.169946 -0.210726 1.585196 -0.179484 2.344280 -0.000004 23 H 2.316297 8.426422 15.130308 0.136676 1.181232 0.88008364E+01 0.87694641E+02 1.788770 1.693015 -1.203072 2.326158 0.996214 3.375804 9.246110 0.503301 1.221319 -0.723724 0.024227 -0.027756 0.020269 0.042050 -0.009512 0.008880 -0.003870 -0.006352 0.000342 -0.012616 -0.002355 0.014971 1.820271 1.813044 -0.388593 0.100046 1.802407 -0.262475 1.845363 -0.000027 24 H 17.491338 11.113309 15.187134 0.126055 1.142308 0.84356488E+01 0.83048944E+02 1.733505 1.643209 -1.148744 2.341324 0.996767 3.387620 9.178992 0.518313 1.200324 -0.727927 -0.023629 0.017397 0.018669 0.034778 -0.007995 -0.005835 0.001732 0.006905 -0.013645 -0.008139 -0.004804 0.012942 1.768865 1.808962 -0.372957 -0.254656 1.675376 0.045161 1.822257 -0.000041 25 H 19.204582 15.207584 2.921942 0.122146 1.194581 0.89827225E+01 0.90046940E+02 1.796391 1.703002 -1.300692 2.263511 0.995571 3.529614 9.725047 0.504652 1.210747 -0.724646 0.013081 0.012762 0.034825 0.039329 0.003641 0.006347 0.001473 -0.004425 0.032512 -0.010854 -0.002341 0.013195 1.830921 1.867026 -0.008469 0.204288 1.475478 0.254456 2.150259 0.000061 26 H 13.734132 8.740884 17.626974 0.130458 1.100748 0.80859090E+01 0.78573345E+02 1.677932 1.599932 -1.084023 2.377140 0.997445 3.276863 8.750299 0.530951 1.187149 -0.731742 0.024358 -0.014377 -0.027103 0.039174 -0.003758 -0.008446 0.005912 0.004851 0.017987 -0.007944 -0.006319 0.014263 1.704441 1.868890 -0.154953 -0.199787 1.444867 0.257920 1.799568 -0.000001 27 H 16.235984 14.697767 0.353786 0.099266 1.332675 0.10450683E+02 0.10935991E+03 1.962049 1.858362 -1.436969 2.181261 0.993492 3.884228 11.118382 0.472330 1.239216 -0.716777 -0.032028 0.009459 -0.012318 0.035595 -0.005634 0.009312 0.005343 0.013366 -0.014460 -0.014715 0.000525 0.014190 2.005942 2.475556 -0.124165 0.087569 1.514646 0.112139 2.027624 0.000395 28 H 12.274822 7.069543 16.475795 0.118179 1.129224 0.84285939E+01 0.82829066E+02 1.712021 1.636675 -1.045608 2.383364 0.997656 3.365701 9.063681 0.522970 1.191794 -0.730397 0.022061 -0.021878 0.016357 0.035113 -0.009689 0.007562 -0.001625 -0.003334 0.004363 -0.012408 -0.000322 0.012730 1.742191 1.667424 -0.271295 0.307703 1.854050 -0.028622 1.705098 -0.000003 29 H 10.002269 7.787475 13.330216 0.111792 1.173634 0.88441217E+01 0.88167782E+02 1.769949 1.686659 -1.073126 2.365089 0.997150 3.471657 9.487568 0.509354 1.206233 -0.726522 -0.010297 -0.007926 -0.031146 0.033748 -0.004447 0.007363 0.004431 -0.004515 0.022808 -0.012468 0.001186 0.011282 1.803315 1.671832 -0.129700 0.285659 1.670321 0.232688 2.067791 -0.000005 30 H 10.039243 10.346121 16.367643 0.119380 1.083635 0.80335826E+01 0.78280716E+02 1.687803 1.614811 -1.054031 2.382398 0.997597 3.367917 9.135767 0.516411 1.217209 -0.724000 -0.011451 0.031589 0.015362 0.036946 -0.008690 0.002541 0.009178 -0.009318 -0.001954 -0.013745 0.000049 0.013696 1.719759 1.477117 -0.289007 0.051875 1.901589 0.170695 1.780572 -0.000023 31 H 11.471355 4.892989 15.880041 0.125201 1.187563 0.89848213E+01 0.89722828E+02 1.771676 1.691350 -1.155056 2.336335 0.996693 3.407628 9.252378 0.513717 1.193958 -0.730020 -0.012321 0.000532 0.036546 0.038571 -0.001660 -0.008747 0.003271 0.000948 0.031373 -0.008750 -0.006339 0.015089 1.796851 1.426352 -0.066259 -0.218470 1.828535 0.033707 2.135666 -0.000010 32 H 12.870933 2.725019 12.827950 0.111923 1.306783 0.10122073E+02 0.10534452E+03 1.959129 1.847332 -1.413245 2.202338 0.993659 3.826618 11.014188 0.465492 1.264304 -0.711394 0.010270 -0.030409 -0.015814 0.035781 -0.003761 -0.001621 0.005722 -0.005727 -0.002926 -0.005318 -0.003442 0.008760 2.003317 1.586302 -0.253421 -0.166292 2.468691 0.137232 1.954957 0.000239 33 H 12.075259 6.674753 12.303687 0.137467 1.113242 0.82193147E+01 0.80406886E+02 1.711142 1.630348 -1.106139 2.373423 0.997109 3.284730 8.876176 0.516288 1.212709 -0.725956 -0.001110 0.032337 -0.024706 0.040710 -0.002488 0.001462 -0.007051 -0.022666 0.001372 -0.011879 -0.003050 0.014929 1.738329 1.403235 -0.105314 -0.096075 1.979323 -0.287370 1.832428 -0.000000 34 H 7.740682 8.768812 13.146907 0.098098 1.250683 0.95889349E+01 0.98183977E+02 1.876810 1.777093 -1.297460 2.245374 0.994868 3.802466 10.758583 0.484345 1.235040 -0.717547 -0.003904 -0.031934 0.003098 0.032321 0.001278 0.001689 -0.006144 -0.014960 -0.022729 -0.010026 -0.003102 0.013128 1.919019 1.827649 0.160280 0.218159 2.383346 0.031558 1.546063 -0.000004 35 H 6.765251 12.473696 12.014059 0.136679 1.181212 0.88006518E+01 0.87692245E+02 1.788740 1.692990 -1.203066 2.326161 0.996215 3.375779 9.245979 0.503309 1.221308 -0.723726 -0.024227 0.026691 -0.021654 0.042050 -0.011016 0.006925 -0.004107 -0.005456 0.003030 -0.012615 -0.002355 0.014970 1.820240 1.813013 -0.196049 0.350099 1.972251 -0.217554 1.675457 -0.000026 36 H 9.753215 11.841818 14.626209 0.126057 1.142274 0.84353101E+01 0.83044473E+02 1.733441 1.643153 -1.148691 2.341348 0.996768 3.387561 9.178660 0.518334 1.200291 -0.727934 0.023629 0.013602 0.021591 0.034778 0.003598 0.009221 0.000673 0.010909 -0.001626 -0.008139 -0.004803 0.012942 1.768798 1.808893 0.150852 0.425635 1.790272 0.075552 1.707231 -0.000040 37 H 10.123082 15.176533 2.881614 0.122143 1.194587 0.89827850E+01 0.90047771E+02 1.796400 1.703010 -1.300678 2.263513 0.995572 3.529638 9.725141 0.504649 1.210751 -0.724645 0.013079 -0.030407 -0.021241 0.039330 -0.005207 -0.005143 0.004751 -0.016822 -0.004682 -0.010854 -0.002341 0.013196 1.830931 1.867036 -0.199667 -0.044032 1.980414 0.387962 1.645342 0.000061 38 H 4.652610 -0.692962 5.374614 0.130464 1.100725 0.80857036E+01 0.78570832E+02 1.677906 1.599910 -1.084018 2.377145 0.997445 3.276829 8.750173 0.530955 1.187147 -0.731742 0.024358 0.022527 0.020828 0.039174 0.007205 0.005792 0.007959 -0.002901 -0.005264 -0.007942 -0.006320 0.014262 1.704415 1.868860 0.153533 0.200866 1.648889 0.311861 1.595497 -0.000001 39 H 7.154491 17.529050 4.030961 0.099267 1.332667 0.10450615E+02 0.10935908E+03 1.962047 1.858360 -1.436953 2.181270 0.993492 3.884215 11.118357 0.472328 1.239222 -0.716776 -0.032029 0.014326 -0.005996 0.035595 -0.010442 0.003065 0.004511 0.016520 -0.005003 -0.014715 0.000525 0.014191 2.005940 2.475551 -0.116399 0.097655 1.938681 0.224254 1.603587 0.000396 40 H 3.193305 -0.007252 7.284692 0.118177 1.129224 0.84285871E+01 0.82828976E+02 1.712020 1.636674 -1.045600 2.383370 0.997655 3.365703 9.063683 0.522971 1.191794 -0.730397 0.022062 -0.021406 0.016970 0.035113 -0.009787 0.007435 -0.001285 -0.004619 0.000508 -0.012408 -0.000322 0.012730 1.742190 1.667423 -0.366827 0.183629 1.728976 -0.061691 1.830172 -0.000003 41 H 0.920758 3.217338 7.394677 0.111789 1.173637 0.88441436E+01 0.88168020E+02 1.769948 1.686659 -1.073126 2.365087 0.997150 3.471663 9.487573 0.509355 1.206230 -0.726523 -0.010296 0.028085 0.015624 0.033748 -0.008256 0.002417 0.006113 -0.010874 0.003730 -0.012469 0.001185 0.011283 1.803314 1.671831 -0.309322 0.052372 1.926814 0.300506 1.811298 -0.000005 42 H 0.957721 0.934858 4.144612 0.119379 1.083653 0.80337474E+01 0.78282752E+02 1.687824 1.614829 -1.054035 2.382393 0.997596 3.367944 9.135876 0.516407 1.217212 -0.724000 -0.011450 -0.006778 -0.034466 0.036945 -0.004677 0.007751 0.006586 0.000485 0.027463 -0.013744 0.000048 0.013696 1.719781 1.477133 -0.124029 0.266152 1.704134 0.118484 1.978075 -0.000022 43 H 2.389843 0.012343 9.541223 0.125203 1.187549 0.89846864E+01 0.89721113E+02 1.771659 1.691335 -1.155067 2.336331 0.996693 3.407609 9.252297 0.513720 1.193954 -0.730021 -0.012322 -0.035195 -0.009856 0.038570 0.008032 0.003840 0.006837 -0.012540 -0.009091 -0.008750 -0.006339 0.015089 1.796833 1.426342 0.194273 0.119902 2.098913 0.105201 1.865245 -0.000011 44 H 3.789432 2.408864 12.417338 0.111924 1.306849 0.10122814E+02 0.10535555E+03 1.959314 1.847493 -1.413206 2.202365 0.993656 3.826759 11.015241 0.465430 1.264432 -0.711367 0.010270 0.007516 0.033440 0.035779 0.000606 0.004050 0.003904 0.001143 0.017689 -0.005317 -0.003442 0.008759 2.003512 1.586431 0.096004 0.287558 1.920878 -0.007661 2.503226 0.000238 45 H 2.993753 3.925332 8.732831 0.137467 1.113240 0.82192947E+01 0.80406621E+02 1.711139 1.630345 -1.106147 2.373420 0.997109 3.284722 8.876143 0.516289 1.212707 -0.725957 -0.001110 0.032151 -0.024948 0.040710 -0.002050 0.002031 -0.008760 -0.016200 0.020769 -0.011879 -0.003049 0.014928 1.738325 1.403234 0.065962 0.126373 1.984054 -0.286118 1.827688 -0.000001 46 H 16.822170 3.645404 6.492798 0.098101 1.250683 0.95889674E+01 0.98184756E+02 1.876842 1.777120 -1.297477 2.245370 0.994866 3.802486 10.758794 0.484329 1.235074 -0.717539 -0.003902 -0.011158 0.030080 0.032319 -0.001306 -0.001668 -0.009997 -0.000383 0.020999 -0.010026 -0.003101 0.013127 1.919054 1.827679 -0.169947 -0.210726 1.585198 -0.179484 2.344283 -0.000005 47 H 15.846736 5.687650 3.200572 0.136676 1.181243 0.88009439E+01 0.87696008E+02 1.788783 1.693028 -1.203075 2.326156 0.996214 3.375820 9.246179 0.503298 1.221322 -0.723723 -0.024227 0.027756 -0.020269 0.042049 -0.009512 0.008880 -0.003870 -0.006351 0.000342 -0.012616 -0.002355 0.014970 1.820285 1.813058 -0.388598 0.100047 1.802421 -0.262479 1.845377 -0.000027 48 H 0.671695 3.000763 3.143746 0.126055 1.142313 0.84356944E+01 0.83049525E+02 1.733511 1.643215 -1.148744 2.341324 0.996767 3.387628 9.179028 0.518311 1.200326 -0.727926 0.023629 -0.017397 -0.018669 0.034778 -0.007995 -0.005835 0.001732 0.006905 -0.013645 -0.008138 -0.004803 0.012942 1.768872 1.808969 -0.372960 -0.254657 1.675382 0.045161 1.822264 -0.000041 49 H -1.041549 -1.093512 15.408938 0.122146 1.194583 0.89827343E+01 0.90047073E+02 1.796391 1.703002 -1.300694 2.263510 0.995571 3.529614 9.725043 0.504652 1.210746 -0.724646 -0.013081 -0.012762 -0.034825 0.039329 0.003641 0.006347 0.001473 -0.004425 0.032512 -0.010854 -0.002341 0.013195 1.830921 1.867026 -0.008469 0.204288 1.475478 0.254456 2.150259 0.000061 50 H 4.428901 5.373188 0.703906 0.130458 1.100746 0.80858920E+01 0.78573139E+02 1.677930 1.599930 -1.084020 2.377142 0.997445 3.276860 8.750289 0.530951 1.187149 -0.731742 -0.024359 0.014377 0.027103 0.039174 -0.003758 -0.008446 0.005912 0.004851 0.017987 -0.007944 -0.006319 0.014263 1.704440 1.868888 -0.154952 -0.199786 1.444865 0.257919 1.799566 -0.000001 51 H 1.927049 -0.583695 17.977094 0.099267 1.332672 0.10450654E+02 0.10935949E+03 1.962044 1.858357 -1.436969 2.181261 0.993492 3.884218 11.118334 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0.737801 2.283220 0.998958 26.916390 68.267442 0.786417 0.344971 -1.151938 -0.015798 -0.012757 0.011765 0.023468 -0.003577 0.019546 -0.052839 -0.032137 -0.084494 -0.063128 -0.000857 0.063985 7.954681 5.245318 -0.887149 -0.274988 8.506727 -2.961214 10.111999 -0.013308 215 O 14.180637 6.100650 4.973168 -0.534656 28.073793 0.44853552E+03 0.10280800E+05 7.217768 6.442078 0.665073 2.266853 0.998576 26.891897 68.493829 0.770176 0.346966 -1.151452 0.032338 0.002563 -0.009335 0.033756 -0.008235 0.032082 -0.025559 0.021701 -0.110422 -0.056739 0.006698 0.050041 7.832232 10.107373 -3.032214 0.283335 7.001261 -0.057521 6.388062 0.000010 216 O 15.175060 5.670427 6.980399 -0.585238 33.573175 0.53146897E+03 0.12761053E+05 8.264491 7.122437 0.339682 2.141212 0.997326 28.425726 75.088637 0.712667 0.357940 -1.137906 0.027688 0.043408 -0.028716 0.058953 0.074299 -0.008418 0.002110 -0.083415 0.182985 -0.116094 0.053917 0.062177 9.268127 7.523733 -0.472252 -2.677599 6.620463 1.013987 13.660187 -0.000016 217 O 2.727294 -1.520294 15.682068 -0.604984 37.277929 0.59128764E+03 0.14567529E+05 8.886022 7.495117 0.278147 2.106225 0.998330 29.158535 77.786707 0.697798 0.356278 -1.140285 -0.038451 -0.067579 0.027229 0.082382 0.004658 0.011168 -0.041805 0.051471 -0.207940 -0.088432 0.027055 0.061377 10.420148 16.274920 -0.541124 -3.563598 6.592010 0.775725 8.393514 -0.000857 218 O 0.980127 -2.017051 14.455732 -0.451279 24.819915 0.36702534E+03 0.80187164E+04 6.676005 5.850450 0.646875 2.293673 0.998199 25.208289 63.136251 0.801648 0.349715 -1.146661 -0.000536 -0.002344 0.011552 0.011800 -0.007769 0.019866 -0.022095 -0.116623 0.075571 -0.074947 0.012845 0.062102 7.336786 6.301912 -0.396116 -0.805703 6.185739 2.790298 9.522707 0.000163 219 O -3.464041 -0.728772 15.779222 -0.634681 36.968801 0.56769923E+03 0.13805368E+05 8.736391 7.288598 0.507287 2.184357 0.998338 28.820185 75.677389 0.717754 0.350914 -1.147884 -0.001945 -0.000447 0.055323 0.055359 0.030148 0.030493 0.007844 -0.062020 0.088855 -0.065097 0.014066 0.051031 10.019243 12.602448 0.945405 4.723482 6.397696 1.973774 11.057584 0.000578 220 O -3.842083 0.502721 17.575648 -0.465235 26.726639 0.37318808E+03 0.82061489E+04 7.054358 5.945402 0.490528 2.248317 0.997828 25.202082 63.800348 0.784203 0.355194 -1.139599 -0.003621 -0.007623 -0.009624 0.012800 0.001192 -0.030108 -0.041640 -0.061735 -0.059994 -0.059776 -0.004964 0.064740 7.904125 11.968621 -2.049381 -1.599791 5.467946 0.937644 6.275807 -0.000207 221 O 6.221752 11.602872 1.825756 -0.512969 26.810391 0.39402015E+03 0.87495634E+04 6.981556 6.020956 0.703187 2.295849 0.998530 25.947411 65.199976 0.799456 0.345020 -1.152256 0.004135 -0.005875 0.008547 0.011165 0.011595 -0.004547 -0.001096 0.077695 0.088686 -0.055324 0.022631 0.032693 7.773581 4.680954 -0.011775 -0.930016 7.854173 -2.468337 10.785617 -0.002369 222 O 5.611417 12.790867 3.521362 -0.627534 41.190583 0.59988775E+03 0.14856909E+05 9.543650 7.616653 0.263436 2.104955 0.997914 29.112330 78.279942 0.681959 0.362652 -1.133404 0.014070 -0.060884 -0.013616 0.063955 0.011581 0.020745 0.030738 0.069428 -0.178818 -0.074890 0.003202 0.071688 11.369852 6.474030 -2.255847 -0.268140 19.886305 -0.477417 7.749222 -0.001523 223 O 4.799123 10.622547 7.871280 -0.573330 29.741756 0.45725220E+03 0.10556048E+05 7.509049 6.507528 0.616082 2.226498 0.999157 27.781763 71.564595 0.763929 0.347302 -1.148457 0.051615 -0.017134 -0.018211 0.057353 -0.011637 0.010749 0.041845 -0.014801 0.009113 -0.044451 -0.001893 0.046344 8.257696 5.415996 -0.822408 -1.851850 8.711278 2.082570 10.645814 0.000076 224 O 4.837660 8.463431 8.027092 -0.532126 29.303219 0.42677578E+03 0.96852609E+04 7.461605 6.319395 0.711464 2.279640 0.998680 26.805396 68.489392 0.769152 0.350899 -1.145357 0.036721 -0.001599 -0.011120 0.038401 0.022375 0.025576 -0.044727 0.030512 -0.040202 -0.068517 0.032924 0.035593 8.398020 5.421570 1.055181 -2.182345 8.577785 -2.713700 11.194706 -0.000046 225 O 8.987415 -0.154780 3.876981 -0.531737 26.917500 0.41139426E+03 0.92342666E+04 6.987854 6.137576 0.726516 2.283201 0.998896 26.711218 67.477146 0.794685 0.343374 -1.153658 0.011510 0.017675 0.006357 0.022029 0.009516 0.005823 0.049792 0.052729 0.042593 -0.065127 0.016167 0.048960 7.707954 5.828877 1.634290 1.445190 10.250690 1.970790 7.044296 -0.009585 226 O 9.961272 -0.475030 5.884212 -0.529492 27.822883 0.42055201E+03 0.94950733E+04 7.165132 6.219933 0.737798 2.283210 0.998958 26.917196 68.270114 0.786402 0.344971 -1.151937 0.015804 0.014619 -0.009310 0.023456 -0.019825 -0.001556 -0.060366 -0.003710 0.000653 -0.063167 -0.000827 0.063994 7.955003 5.245508 0.039105 0.928019 11.471197 -2.177614 7.148304 -0.013254 227 O 13.063885 3.248512 7.169207 -0.534657 28.073674 0.44853338E+03 0.10280737E+05 7.217739 6.442055 0.665112 2.266866 0.998576 26.891884 68.493711 0.770178 0.346965 -1.151453 -0.032339 -0.009677 0.000093 0.033756 -0.033123 -0.000242 -0.033179 0.050528 -0.023944 -0.056738 0.006696 0.050042 7.832196 10.107327 -1.049015 2.859026 6.456537 -0.201547 6.932725 0.000011 228 O 12.069465 5.299030 7.266361 -0.585236 33.573166 0.53146876E+03 0.12761049E+05 8.264496 7.122440 0.339669 2.141211 0.997326 28.425703 75.088617 0.712666 0.357941 -1.137906 -0.027689 -0.038860 0.034628 0.058957 0.027133 -0.069679 0.014135 -0.128914 0.046502 -0.116097 0.053913 0.062185 9.268132 7.523748 2.467943 1.141005 12.699045 2.621173 7.581603 -0.000017 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.186467 The total net atomic charge of the unit cell is 0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 827130 The rms potential error without charges in kcal/mol is= 8.41810 The rms potential error with partial charges in kcal/mol is= 2.16635 The RRMSE value at monopole order= 0.25734 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.16526 The RRMSE value at monopole order with cloud penetration is= 0.25721 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.48398 The RRMSE value at dipole order= 0.05749 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.47719 The RRMSE value at dipole order with cloud penetration= 0.05669 ****************************************************** 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.