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17.572058 -4.797469 8.309641 0.505897 N 3.189066 19.765448 0.000000 0.505897 N -1.575929 -2.228691 12.758847 0.505846 N 7.228593 10.222732 8.807832 0.505809 N 17.572058 9.595095 0.000000 0.505897 N 10.380621 0.287790 17.117473 0.505846 N 14.420030 -2.568694 4.449206 0.505897 N 0.037038 -7.653788 13.257038 0.505897 N 1.576099 9.935099 8.309641 0.505809 N -7.228416 12.739131 4.449206 0.505897 N 8.841553 4.797626 8.309641 0.505809 N -3.188838 9.882886 17.117473 0.505846 N -7.228416 -2.516315 13.257038 0.505897 N 0.037038 15.307826 0.000000 0.505897 N 10.380621 14.680355 8.807832 0.505846 N 1.576099 2.228932 12.758847 0.505809 N 14.420030 5.137473 0.000000 0.505897 O 14.717651 -3.290835 9.163682 -0.369688 O 11.407150 3.510104 3.922979 -0.356277 O 9.600511 0.327590 12.402997 -0.369654 O -9.297436 -0.526530 17.643700 -0.356283 O -4.676800 14.868420 13.916978 -0.369693 O 15.355154 14.920654 7.287381 -0.356345 O -2.031977 12.998152 7.649701 -0.369690 O 0.144516 6.999101 14.279298 -0.356266 O 5.913224 -2.869874 19.834875 -0.369693 O -6.201725 14.093964 16.565366 -0.356345 O 0.796020 -1.873802 15.081579 -0.369690 O 8.311548 3.091822 13.200964 -0.356266 O 4.127627 17.069724 1.731804 -0.369688 O -2.253875 11.302238 5.001313 -0.356278 O 6.772513 12.577281 6.485100 -0.369654 O 17.753436 -3.584697 8.365715 -0.356283 O -2.891280 6.161116 14.134801 -0.369654 O 2.602694 19.750517 1.078334 -0.356283 O -8.008463 1.546619 15.648782 -0.369688 O -0.492980 -2.564885 12.288694 -0.356277 O 12.932110 5.416441 5.917897 -0.369690 O 6.550653 11.131693 9.277985 -0.356266 O 15.577016 11.779152 7.431878 -0.369693 O 8.949017 -3.413997 20.488345 -0.356345 O 16.813155 -0.327356 12.402997 -0.369688 O 9.297672 0.526863 17.643700 -0.356278 O 11.695972 3.291007 9.163682 -0.369654 O 6.201998 21.392891 3.922979 -0.356283 O -6.772324 11.904914 7.649701 -0.369693 O -0.144325 -6.998831 14.279298 -0.356345 O -4.127418 10.034763 13.916978 -0.369690 O 2.254039 9.982405 7.287381 -0.356266 O 13.481492 7.833230 1.731804 -0.369693 O -6.550462 13.600777 5.001313 -0.356345 O 10.836669 12.325762 6.485100 -0.369690 O 8.660176 3.584854 8.365715 -0.356266 O -5.912959 2.870249 19.834875 -0.369688 O -2.602458 10.809269 16.565366 -0.356278 O -0.795819 1.874087 15.081579 -0.369654 O 18.102128 -3.091573 13.200964 -0.356283 O 2.032179 13.123909 7.431878 -0.369654 O -8.948744 3.414384 20.488345 -0.356283 O 4.677065 19.486592 5.917897 -0.369688 O 11.058567 13.771403 9.277985 -0.356277 O 8.008672 -1.546324 15.648782 -0.369690 O 0.493144 2.565117 12.288694 -0.356266 O 2.891468 -6.160849 14.134801 -0.369693 O 15.006417 5.152425 1.078334 -0.356345 O -5.912959 15.742499 12.402997 -0.369688 O -2.602458 8.941560 17.643700 -0.356277 O -0.795819 12.124074 9.163682 -0.369654 O 18.102128 12.978194 3.922979 -0.356283 O 13.481492 -2.416756 7.649701 -0.369693 O -6.550462 -2.468990 14.279298 -0.356345 O 10.836669 -0.546488 13.916978 -0.369690 O 8.660176 5.452563 7.287381 -0.356266 O 2.891468 15.321538 1.731804 -0.369693 O 15.006417 -1.642300 5.001313 -0.356345 O 8.008672 14.325466 6.485100 -0.369690 O 0.493144 9.359842 8.365715 -0.356266 O 4.677065 -4.618060 19.834875 -0.369688 O 11.058567 1.149426 16.565366 -0.356278 O 2.032179 -0.125617 15.081579 -0.369654 O -8.948744 16.036361 13.200964 -0.356283 O 11.695972 6.290548 7.431878 -0.369654 O 6.201998 -7.298853 20.488345 -0.356283 O 16.813155 10.905045 5.917897 -0.369688 O 9.297672 15.016549 9.277985 -0.356277 O -4.127418 7.035223 15.648782 -0.369690 O 2.254039 1.319971 12.288694 -0.356266 O -6.772324 0.672512 14.134801 -0.369693 O -0.144325 15.865661 1.078334 -0.356345 O -8.008463 12.779020 9.163682 -0.369688 O -0.492980 11.924801 3.922979 -0.356278 O -2.891280 9.160657 12.402997 -0.369654 O 2.602694 -8.941227 17.643700 -0.356283 O 15.577016 0.546750 13.916978 -0.369693 O 8.949017 19.450495 7.287381 -0.356345 O 12.932110 2.416901 7.649701 -0.369690 O 6.550653 2.469259 14.279298 -0.356266 O -4.676800 4.618434 19.834875 -0.369693 O 15.355154 -1.149113 16.565366 -0.356345 O -2.031977 0.125902 15.081579 -0.369690 O 0.144516 8.866810 13.200964 -0.356266 O 14.717651 9.581415 1.731804 -0.369688 O 11.407150 1.642395 5.001313 -0.356278 O 9.600511 10.577577 6.485100 -0.369654 O -9.297436 15.543237 8.365715 -0.356283 O 6.772513 -0.672245 14.134801 -0.369654 O 17.753436 9.037280 1.078334 -0.356283 O 4.127627 -7.034928 15.648782 -0.369688 O -2.253875 -1.319739 12.288694 -0.356277 O 0.796020 13.997988 5.917897 -0.369690 O 8.311548 9.886547 9.277985 -0.356266 O 5.913224 18.612513 7.431878 -0.369693 O -6.201725 7.299239 20.488345 -0.356345 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 13.206792 0.000059 6.262101 0.733269 198.805936 0.48741360E+04 0.19083730E+06 26.760677 22.596457 1.255812 2.050953 0.998042 83.666599 228.203492 0.398223 0.392839 -1.186461 0.000025 0.000020 -0.003516 0.003516 -0.024069 0.000161 0.000257 -0.042348 -0.235188 -0.078397 0.007142 0.071255 33.573771 21.737489 -3.718133 0.000002 40.130740 0.000429 38.853085 -0.000000 2 Cd 13.206852 0.000144 15.304578 0.733269 198.805964 0.48741364E+04 0.19083732E+06 26.760679 22.596458 1.255811 2.050953 0.998042 83.666601 228.203500 0.398223 0.392839 -1.186461 -0.000010 -0.000030 0.003516 0.003516 -0.005412 0.000188 0.000237 0.063194 -0.235188 -0.078397 0.007142 0.071255 33.573776 40.424069 2.888483 0.000403 21.444169 0.000136 38.853089 -0.000000 3 Cd -8.093671 15.061886 10.783340 0.733311 199.616983 0.48991812E+04 0.19202308E+06 26.799855 22.629574 1.255923 2.051000 0.998043 83.659277 228.147341 0.398672 0.391977 -1.187365 -0.002855 0.002019 -0.000000 0.003497 0.048189 0.016313 0.023069 -0.034074 0.165484 -0.078693 0.006967 0.071726 33.624097 36.119935 -3.945824 5.732189 33.329847 8.106483 31.422509 -0.000000 4 Cd -0.710589 9.841238 10.783340 0.733281 199.638953 0.48998360E+04 0.19206048E+06 26.805468 22.634089 1.255665 2.050914 0.998043 83.665271 228.191309 0.398542 0.392081 -1.187253 0.002842 -0.002009 0.000000 0.003480 0.048154 -0.015976 -0.022593 -0.034049 0.165607 -0.078676 0.007442 0.071234 33.631461 36.128635 -3.946267 -5.733332 33.338241 -8.108103 31.427507 -0.000000 5 Cd 4.402346 -7.028177 18.435629 0.733311 199.616962 0.48991812E+04 0.19202308E+06 26.799854 22.629573 1.255924 2.051000 0.998043 83.659277 228.147340 0.398672 0.391977 -1.187365 -0.000000 -0.003029 0.001749 0.003497 0.012164 0.021069 0.060365 0.061821 0.077583 -0.078693 0.006968 0.071726 33.624092 21.767738 1.862922 3.226631 39.231165 0.556169 39.873374 -0.000000 6 Cd 4.402346 0.802752 13.914390 0.733281 199.638926 0.48998360E+04 0.19206048E+06 26.805467 22.634090 1.255665 2.050914 0.998043 83.665271 228.191311 0.398542 0.392081 -1.187253 0.000000 0.003014 -0.001740 0.003480 0.002866 0.004965 0.037515 0.127731 -0.041093 -0.078676 0.007442 0.071234 33.631456 40.496661 -1.447798 -2.507665 34.558893 -7.551971 25.838813 -0.000000 7 Cd 0.710775 14.259193 3.131050 0.733269 198.805974 0.48741366E+04 0.19083733E+06 26.760681 22.596459 1.255811 2.050953 0.998042 83.666603 228.203510 0.398223 0.392839 -1.186461 -0.002889 -0.000995 -0.001741 0.003516 -0.010001 -0.049609 -0.039563 -0.063488 0.077712 -0.078397 0.007142 0.071256 33.573779 36.066519 6.925046 0.551936 24.843091 -3.220208 39.811725 -0.000000 8 Cd 8.093917 16.869560 7.652289 0.733265 198.806459 0.48741521E+04 0.19083810E+06 26.760727 22.596498 1.255821 2.050955 0.998042 83.666738 228.204019 0.398222 0.392839 -1.186461 0.002888 0.001011 0.001733 0.003517 -0.037960 -0.033463 -0.016706 -0.103082 -0.041077 -0.078394 0.007140 0.071254 33.573837 36.066575 -2.984482 6.273279 38.858517 4.871392 25.796420 -0.000000 9 Cd -4.402100 7.028525 18.435629 0.733265 198.806421 0.48741530E+04 0.19083814E+06 26.760724 22.596500 1.255821 2.050954 0.998042 83.666742 228.204036 0.398222 0.392839 -1.186461 -0.000024 0.003054 0.001743 0.003517 0.012175 -0.020767 -0.059957 0.061951 0.077703 -0.078395 0.007140 0.071255 33.573828 21.737522 1.859052 -3.220028 39.172179 -0.553022 39.811784 -0.000000 10 Cd -4.402160 -0.802490 13.914390 0.733266 198.806459 0.48741524E+04 0.19083811E+06 26.760727 22.596498 1.255821 2.050954 0.998042 83.666739 228.204022 0.398222 0.392839 -1.186461 0.000009 -0.003060 -0.001733 0.003517 0.002870 -0.004596 -0.037117 0.127895 -0.041077 -0.078395 0.007140 0.071255 33.573837 40.424155 -1.443867 2.501728 34.500942 7.538289 25.796414 -0.000000 11 Cd 9.515281 8.033505 7.652289 0.733281 199.638942 0.48998362E+04 0.19206049E+06 26.805467 22.634090 1.255665 2.050914 0.998043 83.665271 228.191310 0.398542 0.392081 -1.187253 -0.002842 -0.001005 0.001740 0.003480 -0.037912 0.033715 0.017186 -0.102949 -0.041093 -0.078676 0.007442 0.071233 33.631456 36.128627 -2.992132 -6.284196 38.926916 -4.881562 25.838826 -0.000000 12 Cd 16.898363 10.643787 3.131050 0.733311 199.616959 0.48991811E+04 0.19202308E+06 26.799854 22.629573 1.255924 2.051000 0.998043 83.659277 228.147340 0.398672 0.391977 -1.187365 0.002855 0.001010 -0.001749 0.003497 -0.009967 0.049889 0.039986 -0.063374 0.077583 -0.078693 0.006967 0.071726 33.624094 36.119923 6.937124 -0.551156 24.878978 3.227488 39.873381 -0.000000 13 Cd -4.402100 12.451605 15.304578 0.733269 198.805934 0.48741358E+04 0.19083729E+06 26.760678 22.596458 1.255811 2.050953 0.998042 83.666601 228.203505 0.398223 0.392839 -1.186461 -0.000025 -0.000020 0.003516 0.003516 -0.024069 0.000161 0.000257 -0.042348 -0.235188 -0.078397 0.007142 0.071255 33.573774 21.737490 -3.718134 0.000002 40.130744 0.000429 38.853088 -0.000000 14 Cd -4.402160 12.451520 6.262101 0.733269 198.805963 0.48741363E+04 0.19083731E+06 26.760680 22.596459 1.255811 2.050953 0.998042 83.666604 228.203514 0.398223 0.392839 -1.186461 0.000010 0.000030 -0.003516 0.003516 -0.005412 0.000188 0.000237 0.063195 -0.235188 -0.078397 0.007141 0.071256 33.573777 40.424072 2.888484 0.000403 21.444169 0.000136 38.853091 -0.000000 15 Cd 16.898363 -2.610222 10.783340 0.733311 199.616980 0.48991810E+04 0.19202307E+06 26.799857 22.629574 1.255923 2.051000 0.998043 83.659279 228.147354 0.398672 0.391977 -1.187365 0.002856 -0.002019 -0.000000 0.003497 0.048189 0.016313 0.023069 -0.034074 0.165484 -0.078693 0.006967 0.071726 33.624099 36.119946 -3.945821 5.732181 33.329839 8.106491 31.422512 -0.000000 16 Cd 9.515281 2.610426 10.783340 0.733281 199.638943 0.48998356E+04 0.19206046E+06 26.805469 22.634090 1.255665 2.050914 0.998043 83.665272 228.191322 0.398542 0.392081 -1.187253 -0.002842 0.002009 -0.000000 0.003480 0.048154 -0.015976 -0.022593 -0.034049 0.165607 -0.078676 0.007442 0.071234 33.631463 36.128646 -3.946264 -5.733324 33.338234 -8.108111 31.427510 -0.000000 17 Cd 4.402346 19.479841 3.131050 0.733311 199.616955 0.48991809E+04 0.19202307E+06 26.799855 22.629574 1.255923 2.051000 0.998043 83.659278 228.147351 0.398672 0.391977 -1.187365 0.000000 0.003029 -0.001749 0.003497 0.012164 0.021069 0.060365 0.061821 0.077583 -0.078693 0.006967 0.071726 33.624094 21.767738 1.862923 3.226632 39.231167 0.556169 39.873378 -0.000000 18 Cd 4.402346 11.648912 7.652289 0.733281 199.638918 0.48998356E+04 0.19206047E+06 26.805468 22.634090 1.255665 2.050914 0.998043 83.665272 228.191322 0.398542 0.392081 -1.187253 -0.000000 -0.003014 0.001740 0.003480 0.002866 0.004965 0.037515 0.127731 -0.041093 -0.078676 0.007442 0.071234 33.631458 40.496664 -1.447798 -2.507665 34.558895 -7.551972 25.838814 -0.000000 19 Cd 8.093917 -1.807529 18.435629 0.733269 198.805971 0.48741364E+04 0.19083732E+06 26.760682 22.596460 1.255811 2.050953 0.998042 83.666605 228.203523 0.398223 0.392839 -1.186461 0.002889 0.000995 0.001741 0.003516 -0.010001 -0.049609 -0.039563 -0.063488 0.077712 -0.078397 0.007142 0.071256 33.573781 36.066521 6.925048 0.551936 24.843092 -3.220209 39.811730 -0.000000 20 Cd 0.710775 -4.417896 13.914390 0.733266 198.806458 0.48741520E+04 0.19083809E+06 26.760728 22.596498 1.255821 2.050954 0.998042 83.666740 228.204031 0.398222 0.392839 -1.186461 -0.002888 -0.001011 -0.001733 0.003517 -0.037960 -0.033463 -0.016706 -0.103082 -0.041077 -0.078394 0.007140 0.071254 33.573839 36.066577 -2.984482 6.273279 38.858521 4.871393 25.796421 -0.000000 21 Cd 13.206792 5.423139 3.131050 0.733265 198.806418 0.48741528E+04 0.19083813E+06 26.760725 22.596501 1.255820 2.050954 0.998042 83.666744 228.204050 0.398222 0.392839 -1.186461 0.000024 -0.003054 -0.001743 0.003517 0.012175 -0.020767 -0.059957 0.061951 0.077703 -0.078395 0.007140 0.071255 33.573830 21.737522 1.859052 -3.220029 39.172182 -0.553022 39.811788 -0.000000 22 Cd 13.206852 13.254154 7.652289 0.733266 198.806452 0.48741521E+04 0.19083810E+06 26.760728 22.596499 1.255821 2.050954 0.998042 83.666741 228.204036 0.398222 0.392839 -1.186461 -0.000009 0.003060 0.001733 0.003517 0.002870 -0.004596 -0.037117 0.127895 -0.041077 -0.078395 0.007140 0.071255 33.573839 40.424158 -1.443867 2.501728 34.500943 7.538290 25.796415 -0.000000 23 Cd -0.710589 4.418159 13.914390 0.733281 199.638940 0.48998361E+04 0.19206049E+06 26.805468 22.634091 1.255665 2.050914 0.998043 83.665273 228.191323 0.398542 0.392081 -1.187253 0.002842 0.001005 -0.001740 0.003480 -0.037912 0.033715 0.017186 -0.102949 -0.041093 -0.078676 0.007442 0.071233 33.631458 36.128629 -2.992132 -6.284197 38.926920 -4.881563 25.838826 -0.000000 24 Cd -8.093671 1.807877 18.435629 0.733311 199.616956 0.48991809E+04 0.19202307E+06 26.799855 22.629574 1.255923 2.051000 0.998043 83.659278 228.147351 0.398672 0.391977 -1.187365 -0.002855 -0.001010 0.001749 0.003497 -0.009967 0.049889 0.039986 -0.063374 0.077583 -0.078693 0.006967 0.071726 33.624097 36.119926 6.937125 -0.551156 24.878979 3.227489 39.873385 -0.000000 25 H 15.911550 1.610047 7.701461 0.110268 1.360522 0.95646252E+01 0.96698396E+02 1.928944 1.740229 -0.950145 2.430437 0.998350 3.366390 9.098452 0.510245 1.187343 -0.733449 0.001961 0.044741 -0.013280 0.046711 0.012895 0.015684 -0.004480 -0.017832 -0.036798 -0.027057 0.004831 0.022226 2.048724 1.540811 0.030807 0.060302 2.762376 -0.618297 1.842986 -0.000001 26 H 16.154534 1.374687 4.856816 0.118111 1.310767 0.92465839E+01 0.92579489E+02 1.882655 1.713414 -0.804037 2.506020 0.999612 3.246238 8.695417 0.513805 1.190624 -0.733866 0.038909 -0.025525 0.008034 0.047223 -0.002748 -0.004356 -0.014644 0.021192 -0.060005 -0.028405 0.007260 0.021145 1.955763 2.143373 -0.563618 0.272609 2.060926 -0.310783 1.662990 -0.000000 27 H 13.823169 3.086848 13.865218 0.110267 1.358139 0.95456042E+01 0.96467575E+02 1.927218 1.738850 -0.950271 2.430384 0.998349 3.366605 9.100143 0.510242 1.187824 -0.733303 0.041526 0.016762 0.013280 0.046709 0.015629 0.009473 -0.013275 -0.002367 -0.036800 -0.027055 0.004837 0.022218 2.046778 2.604475 0.407255 0.602145 1.694462 0.149032 1.841396 -0.000001 28 H 13.520314 3.237537 16.709863 0.118111 1.314315 0.92769673E+01 0.92966985E+02 1.887077 1.717080 -0.803985 2.506037 0.999612 3.247609 8.705154 0.512834 1.191808 -0.733627 -0.037020 0.028179 -0.008029 0.047212 -0.008768 0.012386 0.009025 -0.013004 -0.059935 -0.028421 0.007313 0.021107 1.960536 2.431025 -0.465951 0.385436 1.783942 -0.153974 1.666642 -0.000000 29 H -8.578978 11.882543 12.062244 0.110274 1.358451 0.95479920E+01 0.96491579E+02 1.927019 1.738698 -0.950252 2.430395 0.998352 3.366294 9.097399 0.510460 1.187319 -0.733427 -0.032587 -0.023085 -0.024225 0.046708 0.014017 0.014941 -0.005522 -0.021345 -0.026963 -0.027055 0.004825 0.022229 2.046546 2.463730 0.411088 0.657098 1.758973 0.226876 1.916934 -0.000001 30 H -10.871662 13.567228 12.396527 0.118115 1.317712 0.93042642E+01 0.93294277E+02 1.889511 1.719056 -0.803852 2.506105 0.999613 3.247152 8.701936 0.512866 1.191047 -0.733861 0.005629 -0.005965 0.046507 0.047225 0.016091 -0.001217 -0.010216 0.019344 0.048432 -0.028423 0.007290 0.021132 1.963170 1.724598 -0.017858 0.416863 1.506137 -0.111009 2.658774 -0.000000 31 H -3.546357 8.323891 9.504435 0.110283 1.357747 0.95425686E+01 0.96430479E+02 1.926931 1.738631 -0.950123 2.430457 0.998349 3.366472 9.099866 0.510242 1.187902 -0.733281 -0.010900 -0.038416 0.024225 0.046705 0.017603 0.010205 -0.012224 -0.001031 -0.026963 -0.027048 0.004829 0.022219 2.046442 1.578847 0.098235 0.005136 2.643645 -0.695083 1.916833 -0.000001 32 H -1.193803 6.723875 9.170152 0.118031 1.320094 0.93242472E+01 0.93541490E+02 1.891688 1.720862 -0.803721 2.506070 0.999614 3.248201 8.705919 0.512633 1.190993 -0.733895 -0.007501 0.003322 -0.046533 0.047251 0.006444 0.009258 0.004573 -0.035301 0.048392 -0.028443 0.007286 0.021157 1.965512 1.543173 -0.082705 0.244072 1.690974 -0.356755 2.662388 -0.000000 33 H 7.107076 -6.586669 16.321663 0.110274 1.358453 0.95480089E+01 0.96491783E+02 1.927020 1.738699 -0.950252 2.430394 0.998352 3.366294 9.097398 0.510460 1.187318 -0.733427 0.001964 -0.033869 -0.032104 0.046708 0.007131 -0.019000 0.014081 -0.001224 0.013038 -0.027055 0.004825 0.022229 2.046547 1.539451 0.036748 -0.056742 2.605250 0.706023 1.994941 -0.000001 34 H 7.350082 -8.932508 17.947790 0.118115 1.317713 0.93042716E+01 0.93294367E+02 1.889512 1.719056 -0.803852 2.506105 0.999613 3.247152 8.701936 0.512866 1.191047 -0.733861 0.038909 0.019727 0.018087 0.047225 -0.002388 0.004576 0.015753 0.023043 -0.054360 -0.028423 0.007290 0.021132 1.963171 2.151776 0.520974 0.353906 2.039583 0.329791 1.698153 -0.000000 35 H 5.018637 -1.987140 11.960880 0.110283 1.357746 0.95425643E+01 0.96430430E+02 1.926931 1.738631 -0.950123 2.430457 0.998349 3.366471 9.099865 0.510242 1.187903 -0.733281 0.041522 0.003119 -0.021157 0.046706 0.000380 -0.018259 0.015126 0.000824 -0.027227 -0.027048 0.004829 0.022219 2.046442 2.603935 0.317751 -0.653607 1.675395 -0.138124 1.859995 -0.000001 36 H 4.715761 0.401035 10.408079 0.118031 1.320095 0.93242603E+01 0.93541647E+02 1.891688 1.720862 -0.803721 2.506070 0.999614 3.248202 8.705921 0.512633 1.190993 -0.733895 -0.037060 -0.021058 -0.020389 0.047251 0.015122 0.001425 0.011332 0.022166 0.045545 -0.028443 0.007286 0.021157 1.965512 2.437954 0.569074 0.211590 1.833719 0.128274 1.624864 -0.000000 37 H 0.225496 16.956448 5.245016 0.110268 1.360518 0.95645949E+01 0.96698019E+02 1.928942 1.740227 -0.950133 2.430442 0.998349 3.366385 9.098437 0.510245 1.187344 -0.733449 -0.032588 -0.009441 0.032107 0.046711 0.005935 -0.019600 0.013233 -0.008017 0.013023 -0.027056 0.004831 0.022225 2.048722 2.466529 0.364109 -0.685756 1.682557 -0.182171 1.997079 -0.000001 38 H -2.067209 16.403588 3.618889 0.118111 1.310768 0.92465855E+01 0.92579512E+02 1.882655 1.713414 -0.804031 2.506023 0.999612 3.246238 8.695418 0.513804 1.190624 -0.733865 0.005623 0.043257 -0.018088 0.047222 -0.009114 -0.013307 -0.009539 -0.014924 -0.054386 -0.028404 0.007260 0.021145 1.955764 1.718519 0.367686 -0.191697 2.456470 -0.440922 1.692302 -0.000000 39 H 5.258175 16.520688 9.605799 0.110267 1.358143 0.95456320E+01 0.96467958E+02 1.927224 1.738855 -0.950271 2.430384 0.998349 3.366608 9.100166 0.510240 1.187827 -0.733302 -0.010901 0.040191 0.021156 0.046709 0.000044 -0.020344 0.012188 -0.001131 -0.027225 -0.027055 0.004837 0.022218 2.046785 1.579031 -0.044695 -0.087678 2.701060 0.662425 1.860264 -0.000001 40 H 7.610750 17.031213 11.158600 0.118111 1.314314 0.92769634E+01 0.92966935E+02 1.887077 1.717079 -0.803985 2.506037 0.999612 3.247609 8.705153 0.512835 1.191807 -0.733627 -0.007499 -0.041917 0.020389 0.047212 0.004787 -0.010167 -0.005080 -0.036234 0.045570 -0.028421 0.007313 0.021107 1.960535 1.539931 0.251725 -0.050203 2.720402 -0.241349 1.621274 -0.000000 41 H -1.697361 4.977029 19.110234 0.110267 1.358138 0.95455913E+01 0.96467410E+02 1.927217 1.738848 -0.950271 2.430384 0.998349 3.366604 9.100138 0.510242 1.187823 -0.733303 0.001962 -0.010869 0.045385 0.046709 -0.020024 0.003335 -0.009569 0.006574 0.036340 -0.027055 0.004837 0.022218 2.046776 1.539598 -0.067523 -0.003455 1.536208 -0.088774 3.064523 -0.000001 42 H -1.454339 7.558228 20.328752 0.118111 1.314314 0.92769592E+01 0.92966888E+02 1.887077 1.717079 -0.803985 2.506037 0.999612 3.247609 8.705155 0.512834 1.191808 -0.733627 0.038907 0.005801 -0.026107 0.047212 0.005160 -0.000177 -0.001057 0.048405 0.021869 -0.028421 0.007313 0.021107 1.960536 2.148704 0.045892 -0.626790 1.496287 -0.016999 2.236617 -0.000000 43 H -3.785824 -1.099301 17.307260 0.110268 1.360522 0.95646241E+01 0.96698383E+02 1.928944 1.740229 -0.950144 2.430437 0.998350 3.366391 9.098455 0.510245 1.187343 -0.733449 0.041528 -0.019882 0.007877 0.046711 -0.016002 0.008813 -0.001826 0.023850 0.041771 -0.027057 0.004831 0.022226 2.048724 2.607286 -0.726175 0.051705 1.935463 -0.010935 1.603424 -0.000001 44 H -4.088717 -3.638166 16.015416 0.118111 1.310767 0.92465825E+01 0.92579480E+02 1.882656 1.713415 -0.804035 2.506021 0.999612 3.246237 8.695417 0.513804 1.190625 -0.733865 -0.037035 -0.007130 0.028418 0.047223 -0.006301 -0.013796 -0.020307 0.006575 -0.001195 -0.028405 0.007260 0.021145 1.955764 2.424340 -0.100313 -0.594019 1.559363 0.026067 1.883589 -0.000000 45 H 9.029956 8.515594 4.259419 0.110283 1.357747 0.95425684E+01 0.96430477E+02 1.926931 1.738631 -0.950123 2.430457 0.998349 3.366472 9.099866 0.510242 1.187902 -0.733281 -0.032585 0.032520 -0.007877 0.046706 -0.019934 0.004675 -0.007681 0.001586 0.041775 -0.027048 0.004829 0.022219 2.046442 2.463593 -0.774534 0.027454 2.073806 -0.045042 1.601926 -0.000001 46 H 6.737269 7.383768 5.551263 0.118031 1.320096 0.93242635E+01 0.93541684E+02 1.891689 1.720862 -0.803721 2.506070 0.999614 3.248202 8.705920 0.512633 1.190993 -0.733895 0.005632 -0.037317 -0.028431 0.047251 -0.006992 0.014561 0.019794 0.002829 -0.001189 -0.028443 0.007286 0.021157 1.965513 1.726535 -0.352810 -0.224334 2.277408 0.555628 1.892595 -0.000000 47 H 14.062612 12.510006 2.456445 0.110274 1.358451 0.95479922E+01 0.96491582E+02 1.927019 1.738698 -0.950252 2.430395 0.998352 3.366293 9.097397 0.510459 1.187319 -0.733427 -0.010903 -0.001771 -0.045383 0.046708 -0.017627 0.010158 0.000065 0.020080 0.036332 -0.027055 0.004825 0.022229 2.046546 1.578895 -0.053569 0.082528 1.496641 0.032841 3.064102 -0.000001 48 H 16.415170 13.599497 1.237927 0.118115 1.317713 0.93042674E+01 0.93294321E+02 1.889512 1.719056 -0.803852 2.506105 0.999613 3.247152 8.701938 0.512866 1.191048 -0.733860 -0.007500 0.038617 0.026128 0.047225 -0.011209 0.000961 0.000573 -0.044150 0.021800 -0.028423 0.007290 0.021132 1.963171 1.541635 -0.169704 -0.193291 2.108045 0.597893 2.239832 -0.000000 49 H 12.590516 -3.086586 13.865218 0.110268 1.360518 0.95645898E+01 0.96697956E+02 1.928942 1.740227 -0.950133 2.430442 0.998349 3.366385 9.098437 0.510245 1.187344 -0.733449 -0.041528 -0.016762 0.013280 0.046711 0.015633 -0.009452 0.013294 -0.002340 -0.036798 -0.027056 0.004831 0.022225 2.048721 2.607282 0.407858 -0.603036 1.695898 -0.149243 1.842983 -0.000001 50 H 12.893409 -3.237222 16.709863 0.118111 1.310768 0.92465839E+01 0.92579487E+02 1.882655 1.713414 -0.804031 2.506023 0.999612 3.246239 8.695419 0.513805 1.190623 -0.733866 0.037035 -0.028175 -0.008034 0.047222 -0.008797 -0.012355 -0.008989 -0.013028 -0.060005 -0.028404 0.007260 0.021145 1.955763 2.424340 -0.464283 -0.383878 1.779960 0.153426 1.662990 -0.000000 51 H 10.502053 -1.609901 7.701461 0.110267 1.358143 0.95456355E+01 0.96467998E+02 1.927224 1.738855 -0.950271 2.430384 0.998349 3.366608 9.100165 0.510240 1.187827 -0.733302 -0.001962 -0.044739 -0.013280 0.046709 0.012900 -0.015673 0.004507 -0.017806 -0.036800 -0.027055 0.004837 0.022218 2.046785 1.539604 0.030768 -0.060205 2.759349 0.617389 1.841403 -0.000001 52 H 10.259031 -1.374595 4.856816 0.118111 1.314314 0.92769622E+01 0.92966925E+02 1.887077 1.717080 -0.803985 2.506037 0.999612 3.247609 8.705155 0.512834 1.191808 -0.733627 -0.038907 0.025510 0.008029 0.047212 -0.002733 0.004381 0.014686 0.021137 -0.059935 -0.028421 0.007313 0.021107 1.960536 2.148704 -0.565765 -0.273645 2.066263 0.312069 1.666642 -0.000000 53 H -5.257920 16.579209 9.504435 0.110274 1.358451 0.95479909E+01 0.96491563E+02 1.927019 1.738697 -0.950252 2.430394 0.998352 3.366294 9.097398 0.510460 1.187318 -0.733427 0.010903 0.038418 0.024225 0.046708 0.017610 -0.010186 0.012246 -0.001019 -0.026963 -0.027055 0.004825 0.022229 2.046545 1.578894 0.098255 -0.005129 2.643808 0.695144 1.916934 -0.000001 54 H -7.610478 18.179219 9.170152 0.118115 1.317712 0.93042657E+01 0.93294297E+02 1.889512 1.719056 -0.803852 2.506105 0.999613 3.247152 8.701937 0.512866 1.191048 -0.733861 0.007500 -0.003319 -0.046507 0.047225 0.006436 -0.009227 -0.004553 -0.035273 0.048432 -0.028423 0.007290 0.021132 1.963170 1.541635 -0.082545 -0.243613 1.689101 0.356021 2.658775 -0.000000 55 H -0.225264 13.020606 12.062244 0.110283 1.357746 0.95425618E+01 0.96430400E+02 1.926931 1.738631 -0.950123 2.430457 0.998349 3.366471 9.099865 0.510242 1.187903 -0.733281 0.032585 0.023082 -0.024225 0.046705 0.014016 -0.014926 0.005547 -0.021326 -0.026963 -0.027048 0.004829 0.022219 2.046441 2.463593 0.411036 -0.657043 1.758899 -0.226850 1.916833 -0.000001 56 H 2.067423 11.335927 12.396527 0.118031 1.320095 0.93242549E+01 0.93541584E+02 1.891688 1.720862 -0.803721 2.506070 0.999614 3.248202 8.705922 0.512633 1.190993 -0.733895 -0.005632 0.005964 0.046533 0.047251 0.016106 0.001225 0.010253 0.019356 0.048392 -0.028443 0.007286 0.021157 1.965512 1.726535 -0.017878 -0.417709 1.507612 0.111197 2.662389 -0.000000 57 H 17.383670 7.946572 5.245016 0.110274 1.358452 0.95479986E+01 0.96491656E+02 1.927019 1.738698 -0.950252 2.430394 0.998352 3.366294 9.097398 0.510460 1.187318 -0.733427 0.032587 0.009437 0.032104 0.046708 0.005931 0.019610 -0.013220 -0.008011 0.013038 -0.027055 0.004825 0.022229 2.046546 2.463730 0.363527 0.684559 1.680967 0.181841 1.994941 -0.000001 58 H 19.676354 8.499401 3.618889 0.118115 1.317713 0.93042727E+01 0.93294387E+02 1.889513 1.719057 -0.803852 2.506105 0.999613 3.247152 8.701938 0.512866 1.191048 -0.733860 -0.005629 -0.043259 -0.018087 0.047225 -0.009099 0.013327 0.009565 -0.014920 -0.054360 -0.028423 0.007290 0.021132 1.963171 1.724599 0.369945 0.192962 2.466761 0.443596 1.698153 -0.000000 59 H 12.351049 8.382414 9.605799 0.110283 1.357746 0.95425658E+01 0.96430445E+02 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0.114549 0.020871 -0.087812 -0.212432 -0.171235 0.047057 0.124178 8.735334 10.136396 -4.571764 1.466146 10.430826 -1.560029 5.638780 0.000001 501 O 0.796020 13.997988 5.917897 -0.369690 29.873550 0.43347565E+03 0.98998968E+04 7.794168 6.611324 0.286161 2.181578 0.995056 25.370339 65.550704 0.709246 0.378132 -1.121405 0.041165 -0.038402 0.015265 0.058329 -0.013729 0.081604 -0.057512 0.009294 -0.356921 -0.161330 0.044994 0.116336 8.660338 11.718431 -2.818951 1.762908 7.046497 -1.927946 7.216086 -0.000000 502 O 8.311548 9.886547 9.277985 -0.356266 28.314592 0.39323786E+03 0.87582702E+04 7.480059 6.233149 0.390173 2.215022 0.996764 25.035224 63.721723 0.742253 0.370502 -1.127980 -0.043270 0.011558 -0.028054 0.052848 -0.022968 0.018580 -0.114832 0.150053 -0.212477 -0.171112 0.046944 0.124168 8.734087 13.269669 -3.462744 1.959510 7.294382 -0.862218 5.638211 0.000001 503 O 5.913224 18.612513 7.431878 -0.369693 29.875780 0.43351105E+03 0.99009022E+04 7.794598 6.611627 0.286108 2.181563 0.995053 25.370549 65.551784 0.709224 0.378136 -1.121403 -0.008084 0.015014 -0.055771 0.058320 0.077351 0.081454 -0.057744 -0.054541 0.222245 -0.161395 0.044977 0.116418 8.660893 6.268539 -0.784179 2.813410 6.894382 -0.442608 12.819756 -0.000000 504 O -6.201725 7.299239 20.488345 -0.356345 28.330189 0.39350013E+03 0.87654930E+04 7.482867 6.235403 0.390096 2.214977 0.996765 25.036502 63.728114 0.742094 0.370523 -1.127974 0.031831 -0.003480 0.041963 0.052785 0.000442 0.102974 0.004554 -0.176579 0.246595 -0.171237 0.046949 0.124289 8.737473 6.171116 0.323443 2.673482 5.492782 0.146766 14.548522 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000005 The total net atomic charge of the unit cell is 0.000010 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= 2045019 The rms potential error without charges in kcal/mol is= 4.90961 The rms potential error with partial charges in kcal/mol is= 0.47740 The RRMSE value at monopole order= 0.09724 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.46856 The RRMSE value at monopole order with cloud penetration is= 0.09544 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.67034 The RRMSE value at dipole order= 0.13654 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.66007 The RRMSE value at dipole order with cloud penetration= 0.13445 ****************************************************** 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.