78 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.715900 0.000000 0.000000 }, { 1.980021 10.793591 0.000000 }, { 0.817552 4.452361 11.461432 }] Dy 8.515769 12.548447 5.089793 2.101728 Dy 2.997704 2.697505 6.371639 2.101727 H 3.767607 10.162885 8.734757 0.124856 H 1.330449 7.130196 9.641357 0.116719 H 9.273595 9.399642 6.431009 0.120670 H 9.312736 5.502630 7.871711 0.113535 H 7.570004 4.094147 7.346778 0.109814 H 5.109141 7.256602 7.065973 0.114973 H 6.881247 8.673207 7.492338 0.122304 H 0.754189 3.688305 0.286536 0.111856 H 1.653914 3.237485 2.351886 0.110896 H 5.332003 3.689317 0.830954 0.113847 H 5.241991 8.630533 10.230474 0.111567 H 7.745866 5.083067 2.726675 0.124857 H 1.467124 8.115756 1.820075 0.116720 H 2.239878 5.846310 5.030423 0.120671 H 2.200737 9.743322 3.589721 0.113535 H 3.943469 11.151805 4.114654 0.109814 H 6.404332 7.989350 4.395459 0.114974 H 4.632226 6.572745 3.969094 0.122305 H 10.759284 11.557647 11.174896 0.111856 H 9.859559 12.008467 9.109546 0.110896 H 6.181470 11.556635 10.630478 0.113847 H 6.271482 6.615419 1.230958 0.111567 C 2.538213 11.154235 6.613246 0.687709 C 2.216339 9.955202 7.449931 -0.022461 C 3.000034 9.665691 8.566274 -0.159362 C 2.638036 8.632772 9.430466 0.088058 C 1.543633 7.855404 9.099231 -0.193747 C 9.463961 8.113424 7.985180 0.089956 C 9.802802 9.191137 7.166833 -0.148334 C 8.304115 7.245363 7.706667 0.094382 C 8.476502 5.861733 7.679159 -0.145761 C 7.430094 5.013397 7.370847 -0.091573 C 6.170350 5.529775 7.096919 -0.036228 C 5.961820 6.906404 7.189756 -0.089518 C 7.022063 7.754146 7.465977 -0.146416 C 5.068890 4.618945 6.669407 0.640607 C 3.300224 8.403017 10.745093 0.078142 C 1.678500 3.685836 0.388543 -0.151142 C 2.216731 3.417049 1.633254 -0.098071 C 3.586521 3.415079 1.814345 -0.039410 C 4.408633 3.692164 0.724363 -0.100908 C 4.680429 8.424551 10.942229 -0.148497 C 4.125064 3.105183 3.197740 0.674913 C 8.975260 4.091717 4.848186 0.687708 C 9.297134 5.290750 4.011501 -0.022459 C 8.513439 5.580261 2.895158 -0.159362 C 8.875437 6.613180 2.030966 0.088059 C 9.969840 7.390548 2.362201 -0.193747 C 2.049512 7.132528 3.476252 0.089958 C 1.710671 6.054815 4.294599 -0.148332 C 3.209358 8.000589 3.754765 0.094383 C 3.036971 9.384219 3.782273 -0.145760 C 4.083379 10.232555 4.090585 -0.091572 C 5.343123 9.716177 4.364513 -0.036227 C 5.551653 8.339548 4.271676 -0.089518 C 4.491410 7.491806 3.995455 -0.146417 C 6.444583 10.627007 4.792025 0.640607 C 8.213249 6.842935 0.716340 0.078142 C 9.834973 11.560116 11.072889 -0.151142 C 9.296742 11.828903 9.828178 -0.098070 C 7.926952 11.830873 9.647087 -0.039408 C 7.104840 11.553788 10.737069 -0.100907 C 6.833044 6.821401 0.519203 -0.148497 C 7.388409 12.140769 8.263692 0.674912 O 10.434887 11.516035 5.733008 -0.714306 O 3.627195 11.716797 6.833306 -0.689976 O 3.872122 4.946328 6.789752 -0.631111 O 5.365415 3.479829 6.196050 -0.765005 O 3.310537 3.259100 4.132992 -0.668116 O 5.312684 2.727852 3.290577 -0.686599 O 1.078586 3.729917 5.728424 -0.714306 O 7.886278 3.529155 4.628126 -0.689976 O 7.641351 10.299624 4.671680 -0.631111 O 6.148058 11.766123 5.265382 -0.765005 O 8.202936 11.986852 7.328440 -0.668116 O 6.200789 12.518100 8.170855 -0.686599 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 Dy 8.515769 12.548447 5.089793 2.101728 112.022173 0.22412644E+04 0.70406063E+05 15.206813 12.597585 2.325985 2.495944 0.999819 70.383337 157.947493 0.734305 0.265529 -1.343001 0.027560 0.024928 -0.000803 0.037170 -0.048932 -0.047709 0.068158 -0.031049 0.321564 -0.104951 -0.047088 0.152039 17.873989 20.023436 1.334522 1.392897 19.605528 -3.014662 13.993004 0.000013 2 Dy 2.997704 2.697505 6.371639 2.101727 112.022270 0.22412666E+04 0.70406153E+05 15.206824 12.597592 2.325985 2.495944 0.999819 70.383347 157.947545 0.734304 0.265530 -1.343001 -0.027560 -0.024929 0.000804 0.037171 -0.048932 -0.047709 0.068158 -0.031048 0.321564 -0.104951 -0.047088 0.152039 17.874002 20.023451 1.334522 1.392899 19.605541 -3.014664 13.993014 0.000012 3 H 3.767607 10.162885 8.734757 0.124856 0.949644 0.69619018E+01 0.66414404E+02 1.629407 1.570301 -1.027427 2.397862 0.997979 3.463790 9.750348 0.483395 1.328218 -0.698118 0.033177 0.019981 0.004676 0.039011 0.006548 0.004502 0.000922 0.010541 -0.008661 -0.007337 -0.003924 0.011261 1.642524 1.909440 0.288809 0.115241 1.544768 -0.031585 1.473364 -0.000004 4 H 1.330449 7.130196 9.641357 0.116719 1.144715 0.88996010E+01 0.88996411E+02 1.750711 1.701735 -1.134313 2.340094 0.996806 3.479401 9.571440 0.501949 1.220238 -0.723316 -0.006388 -0.028386 0.019464 0.035006 0.004042 0.000965 -0.010346 -0.008244 -0.006829 -0.010808 -0.002184 0.012992 1.740352 1.522047 0.200578 0.063760 1.854751 -0.221231 1.844258 0.000002 5 H 9.273595 9.399642 6.431009 0.120670 0.966933 0.71875560E+01 0.70112170E+02 1.730368 1.656984 -1.377650 2.229582 0.993077 3.880512 11.574328 0.438336 1.432474 -0.675320 -0.021786 0.006825 -0.030849 0.038378 0.004900 0.006117 0.001012 0.008077 0.018597 -0.009668 -0.001288 0.010956 1.760618 1.805534 -0.056203 0.367622 1.562913 -0.168229 1.913407 -0.000003 6 H 9.312736 5.502630 7.871711 0.113535 1.153575 0.87747207E+01 0.88063172E+02 1.813190 1.731846 -1.014748 2.398387 0.997467 3.533916 9.968113 0.476133 1.281789 -0.709400 0.033559 -0.016262 0.004011 0.037507 -0.001859 0.005895 -0.003425 0.001652 -0.038821 -0.014925 0.004440 0.010486 1.831631 2.252811 -0.238450 0.151136 1.727127 0.048388 1.514955 0.000003 7 H 7.570004 4.094147 7.346778 0.109814 1.068917 0.77984190E+01 0.77078181E+02 1.808112 1.693981 -1.254182 2.287382 0.993944 3.769818 11.053886 0.449096 1.379882 -0.686617 0.009025 -0.037436 0.000152 0.038509 -0.004059 0.003709 -0.006367 -0.006679 -0.040512 -0.015488 0.001516 0.013972 1.874770 1.569386 -0.040437 -0.031183 2.590948 0.028992 1.463977 -0.000001 8 H 5.109141 7.256602 7.065973 0.114973 0.980980 0.71556005E+01 0.69024581E+02 1.688535 1.608788 -1.095398 2.364142 0.996310 3.622197 10.396206 0.468129 1.356384 -0.691523 -0.037883 0.015676 -0.003194 0.041123 -0.005147 0.004358 0.002534 0.003894 -0.051058 -0.018146 0.003977 0.014169 1.719935 2.174336 -0.287068 0.106532 1.568002 0.002491 1.417466 -0.000010 9 H 6.881247 8.673207 7.492338 0.122304 0.886858 0.62961773E+01 0.58450765E+02 1.548099 1.486878 -0.761866 2.527434 0.999661 3.311643 9.133437 0.501058 1.316755 -0.701097 -0.006046 0.038673 -0.002446 0.039219 -0.003616 0.003106 0.000408 -0.010104 -0.052300 -0.017908 0.002969 0.014939 1.567500 1.397849 -0.066828 0.012415 2.026098 0.063600 1.278553 -0.000004 10 H 0.754189 3.688305 0.286536 0.111856 1.098174 0.83600470E+01 0.82571706E+02 1.725039 1.666865 -0.981163 2.410256 0.997909 3.461531 9.564459 0.497577 1.246302 -0.717170 -0.036790 0.000637 -0.000016 0.036796 0.002251 -0.002971 -0.006106 0.031152 0.006619 -0.018535 0.002960 0.015575 1.726478 2.156768 -0.061212 0.149182 1.367876 0.017568 1.654789 0.000000 11 H 1.653914 3.237485 2.351886 0.110896 1.078081 0.79174559E+01 0.78011897E+02 1.773766 1.673277 -1.099497 2.355498 0.996523 3.635572 10.406654 0.468759 1.326115 -0.698271 -0.024254 -0.007711 0.030074 0.039397 0.006721 -0.005300 -0.009211 0.024242 0.007529 -0.018166 0.001194 0.016972 1.821200 1.751482 0.029231 -0.411280 1.478000 -0.164190 2.234116 -0.000002 12 H 5.332003 3.689317 0.830954 0.113847 1.124828 0.82780695E+01 0.81427179E+02 1.745101 1.652269 -0.969982 2.419997 0.998184 3.403723 9.335306 0.503503 1.236699 -0.719738 0.038848 -0.002311 0.003023 0.039034 -0.000181 -0.002467 -0.001369 0.032203 0.009141 -0.017719 0.002635 0.015084 1.765930 2.364950 0.046727 0.134737 1.378035 -0.035281 1.554806 -0.000001 13 H 5.241991 8.630533 10.230474 0.111567 1.009578 0.72664355E+01 0.69849519E+02 1.673240 1.584270 -0.981036 2.411277 0.997795 3.524141 9.858164 0.491921 1.295294 -0.704684 0.023221 0.007929 -0.025842 0.035636 0.001146 0.000428 -0.008485 0.023357 0.021260 -0.018139 0.008191 0.009948 1.701055 1.752757 0.086318 -0.383835 1.335463 -0.119384 2.014946 -0.000003 14 H 7.745866 5.083067 2.726675 0.124857 0.949644 0.69619007E+01 0.66414387E+02 1.629406 1.570300 -1.027425 2.397863 0.997979 3.463790 9.750345 0.483396 1.328216 -0.698118 -0.033177 -0.019981 -0.004676 0.039011 0.006548 0.004502 0.000922 0.010541 -0.008661 -0.007337 -0.003924 0.011261 1.642523 1.909439 0.288809 0.115240 1.544767 -0.031585 1.473363 -0.000004 15 H 1.467124 8.115756 1.820075 0.116720 1.144714 0.88995901E+01 0.88996274E+02 1.750709 1.701734 -1.134311 2.340096 0.996806 3.479399 9.571433 0.501949 1.220238 -0.723316 0.006388 0.028386 -0.019464 0.035006 0.004043 0.000965 -0.010345 -0.008244 -0.006829 -0.010808 -0.002184 0.012992 1.740351 1.522046 0.200578 0.063760 1.854749 -0.221230 1.844256 0.000001 16 H 2.239878 5.846310 5.030423 0.120671 0.966933 0.71875516E+01 0.70112116E+02 1.730368 1.656984 -1.377649 2.229583 0.993077 3.880510 11.574321 0.438336 1.432474 -0.675320 0.021786 -0.006825 0.030849 0.038378 0.004900 0.006117 0.001012 0.008077 0.018597 -0.009669 -0.001288 0.010956 1.760617 1.805533 -0.056203 0.367622 1.562912 -0.168229 1.913406 -0.000003 17 H 2.200737 9.743322 3.589721 0.113535 1.153574 0.87747188E+01 0.88063155E+02 1.813191 1.731847 -1.014749 2.398387 0.997467 3.533915 9.968113 0.476133 1.281790 -0.709400 -0.033559 0.016262 -0.004011 0.037507 -0.001859 0.005895 -0.003425 0.001652 -0.038821 -0.014925 0.004440 0.010486 1.831632 2.252812 -0.238451 0.151136 1.727128 0.048388 1.514955 0.000003 18 H 3.943469 11.151805 4.114654 0.109814 1.068918 0.77984262E+01 0.77078275E+02 1.808113 1.693982 -1.254184 2.287381 0.993944 3.769820 11.053896 0.449096 1.379882 -0.686617 -0.009025 0.037436 -0.000152 0.038509 -0.004059 0.003709 -0.006367 -0.006680 -0.040512 -0.015488 0.001516 0.013972 1.874772 1.569386 -0.040437 -0.031183 2.590951 0.028992 1.463978 -0.000001 19 H 6.404332 7.989350 4.395459 0.114974 0.980979 0.71555988E+01 0.69024565E+02 1.688534 1.608788 -1.095399 2.364141 0.996310 3.622197 10.396208 0.468129 1.356384 -0.691523 0.037883 -0.015676 0.003194 0.041123 -0.005147 0.004358 0.002534 0.003894 -0.051058 -0.018146 0.003977 0.014169 1.719935 2.174336 -0.287067 0.106532 1.568002 0.002491 1.417466 -0.000010 20 H 4.632226 6.572745 3.969094 0.122305 0.886859 0.62961831E+01 0.58450833E+02 1.548099 1.486879 -0.761867 2.527434 0.999661 3.311645 9.133444 0.501058 1.316755 -0.701097 0.006046 -0.038673 0.002446 0.039219 -0.003616 0.003106 0.000408 -0.010104 -0.052300 -0.017908 0.002969 0.014939 1.567500 1.397849 -0.066828 0.012415 2.026099 0.063601 1.278553 -0.000004 21 H 10.759284 11.557647 11.174896 0.111856 1.098174 0.83600481E+01 0.82571717E+02 1.725038 1.666864 -0.981163 2.410256 0.997909 3.461531 9.564458 0.497577 1.246301 -0.717170 0.036790 -0.000637 0.000016 0.036795 0.002251 -0.002971 -0.006106 0.031151 0.006619 -0.018535 0.002960 0.015575 1.726478 2.156768 -0.061212 0.149182 1.367876 0.017568 1.654789 0.000001 22 H 9.859559 12.008467 9.109546 0.110896 1.078081 0.79174590E+01 0.78011932E+02 1.773766 1.673277 -1.099498 2.355497 0.996523 3.635572 10.406653 0.468759 1.326114 -0.698271 0.024254 0.007711 -0.030074 0.039397 0.006721 -0.005299 -0.009211 0.024242 0.007529 -0.018166 0.001194 0.016972 1.821200 1.751482 0.029231 -0.411280 1.478000 -0.164190 2.234117 -0.000002 23 H 6.181470 11.556635 10.630478 0.113847 1.124827 0.82780573E+01 0.81427028E+02 1.745100 1.652268 -0.969980 2.419998 0.998184 3.403720 9.335296 0.503503 1.236699 -0.719738 -0.038848 0.002311 -0.003023 0.039034 -0.000181 -0.002467 -0.001369 0.032203 0.009141 -0.017719 0.002635 0.015084 1.765929 2.364948 0.046727 0.134737 1.378034 -0.035281 1.554805 -0.000001 24 H 6.271482 6.615419 1.230958 0.111567 1.009579 0.72664480E+01 0.69849670E+02 1.673242 1.584272 -0.981039 2.411275 0.997795 3.524144 9.858175 0.491921 1.295294 -0.704684 -0.023221 -0.007929 0.025842 0.035636 0.001146 0.000428 -0.008485 0.023357 0.021260 -0.018139 0.008191 0.009948 1.701056 1.752758 0.086318 -0.383835 1.335464 -0.119384 2.014948 -0.000003 25 C 2.538213 11.154235 6.613246 0.687709 21.700219 0.23223073E+03 0.47725029E+04 7.400292 5.575360 -0.535956 1.894090 0.997665 22.266863 64.357228 0.593775 0.501946 -0.993316 0.020774 0.062684 -0.047819 0.081533 -0.041760 -0.030786 0.070809 0.019363 0.086907 -0.078101 -0.023030 0.101131 8.623151 9.273970 1.784032 0.124998 9.037724 -3.282997 7.557759 -0.000016 26 C 2.216339 9.955202 7.449931 -0.022461 36.946274 0.45417113E+03 0.10744698E+05 9.664622 7.115356 -0.076117 1.983673 0.998990 27.484264 78.064675 0.619336 0.418028 -1.068138 -0.013421 -0.045905 0.037720 0.060911 0.000132 0.006275 0.010559 0.035453 -0.012883 -0.022146 0.000533 0.021613 11.649128 10.332215 3.252091 1.152554 12.801083 -4.791415 11.814086 -0.000009 27 C 3.000034 9.665691 8.566274 -0.159362 33.937297 0.46703018E+03 0.11206112E+05 9.186418 7.285966 0.088018 1.998082 0.999548 30.076779 88.066057 0.598874 0.426246 -1.055381 -0.014971 0.002095 -0.016352 0.022270 0.000988 -0.013688 0.035741 0.020546 -0.073843 -0.051336 0.018657 0.032679 10.331866 8.824774 0.826832 2.048519 9.148949 -4.416942 13.021874 0.000006 28 C 2.638036 8.632772 9.430466 0.088058 37.227151 0.41507909E+03 0.96126404E+04 9.801702 6.852945 -0.117815 1.975116 0.999315 26.481223 74.703469 0.623361 0.424282 -1.062932 -0.005350 0.000903 0.001612 0.005660 -0.004562 0.001914 -0.008731 0.029001 0.000422 -0.018970 0.003073 0.015897 12.303446 10.670076 1.430314 5.668623 8.457117 -2.711285 17.783145 -0.000007 29 C 1.543633 7.855404 9.099231 -0.193747 35.494567 0.46594354E+03 0.11189646E+05 9.516367 7.277950 0.011091 1.966326 0.999385 30.705146 90.368994 0.598283 0.426301 -1.053828 0.007351 0.006677 -0.007350 0.012355 -0.016334 -0.036627 -0.002340 -0.048552 0.011506 -0.053694 0.019649 0.034045 11.138717 12.547715 3.100928 6.172795 8.245976 0.524450 12.622458 -0.000001 30 C 9.463961 8.113424 7.985180 0.089956 36.747044 0.40632403E+03 0.93554930E+04 9.701955 6.767676 -0.026037 2.008733 0.999242 26.172527 73.506581 0.629324 0.422705 -1.064419 0.006333 -0.001977 0.000825 0.006685 -0.008088 0.006150 0.004122 -0.003876 -0.056175 -0.021185 0.003495 0.017690 12.151561 14.189035 6.169333 4.184596 12.213466 -0.036283 10.052181 -0.000003 31 C 9.802802 9.191137 7.166833 -0.148334 34.481628 0.48454870E+03 0.11789886E+05 9.447287 7.533168 -0.197029 1.909080 0.998516 30.711682 91.971656 0.573172 0.439187 -1.042553 0.013033 0.012074 0.010251 0.020511 -0.031774 0.005584 0.027910 0.015325 0.036872 -0.049616 0.012750 0.036867 10.643772 10.898256 4.255186 1.168957 12.267727 -2.308423 8.765333 0.000009 32 C 8.304115 7.245363 7.706667 0.094382 36.098053 0.40760179E+03 0.93811302E+04 9.579215 6.772696 -0.070007 1.993796 0.999120 26.113660 73.042442 0.630621 0.422006 -1.066126 0.002170 0.003070 -0.008510 0.009304 0.014855 0.010328 -0.008983 -0.000043 0.041655 -0.026426 0.007840 0.018585 11.914278 15.909128 4.501573 3.032216 13.924910 2.344770 5.908795 -0.000005 33 C 8.476502 5.861733 7.679159 -0.145761 33.337222 0.43994065E+03 0.10419364E+05 9.106691 7.066299 0.009501 1.977834 0.999038 29.853635 87.385065 0.607628 0.425619 -1.053766 -0.015924 -0.012086 -0.019908 0.028213 -0.015619 0.001150 -0.000388 0.035062 0.011525 -0.025400 0.003759 0.021641 10.389005 11.490661 2.985277 1.683171 14.073172 2.236218 5.603183 0.000010 34 C 7.430094 5.013397 7.370847 -0.091573 32.618504 0.44069695E+03 0.10469860E+05 9.082846 7.155266 -0.148105 1.929282 0.999275 29.723860 87.909287 0.591783 0.435655 -1.044833 0.009126 0.023641 -0.008871 0.026850 -0.009844 -0.012251 -0.009573 -0.030446 0.026172 -0.028265 0.008813 0.019451 10.244289 12.919874 2.191534 1.588360 12.413953 1.351791 5.399042 0.000000 35 C 6.170350 5.529775 7.096919 -0.036228 35.460129 0.43434909E+03 0.10141924E+05 9.356452 6.928042 0.168678 2.067831 0.999370 27.030865 75.790269 0.633011 0.414394 -1.072564 0.037281 0.029527 0.007075 0.048081 -0.005685 -0.014623 0.007824 0.003344 -0.006478 -0.014993 -0.004548 0.019541 11.123733 13.286356 2.987807 2.374108 14.518623 2.205498 5.566220 0.000000 36 C 5.961820 6.906404 7.189756 -0.089518 32.417703 0.44102357E+03 0.10442415E+05 8.935251 7.099416 -0.020564 1.970085 0.999514 29.346373 85.647736 0.603604 0.428563 -1.052861 0.027150 -0.005710 0.005070 0.028203 -0.015285 -0.009157 -0.000679 0.020946 -0.004564 -0.019237 -0.002702 0.021939 10.042234 11.614812 1.627279 1.586028 13.061508 1.673086 5.450383 0.000005 37 C 7.022063 7.754146 7.465977 -0.146416 32.805494 0.44811902E+03 0.10610260E+05 8.904158 7.077967 0.264761 2.061437 0.999669 29.303315 84.409863 0.617047 0.419233 -1.062919 -0.010310 -0.018044 -0.014233 0.025189 -0.008559 -0.008322 -0.007359 -0.046736 -0.030837 -0.025779 -0.005099 0.030878 10.033715 13.954667 1.921367 2.146916 10.741605 1.243939 5.404871 0.000012 38 C 5.068890 4.618945 6.669407 0.640607 22.511733 0.23985035E+03 0.49475642E+04 7.489674 5.586537 -0.171277 2.007868 0.999305 22.332588 63.759764 0.608525 0.487951 -1.004704 -0.028850 -0.037633 -0.036691 0.059957 -0.048636 -0.003840 -0.067992 -0.049127 0.282074 -0.110027 -0.016803 0.126830 8.804341 10.771202 1.974417 1.104828 10.702992 2.196272 4.938829 -0.000005 39 C 3.300224 8.403017 10.745093 0.078142 36.920864 0.41522656E+03 0.96035881E+04 9.722961 6.830193 -0.087010 1.984356 0.999288 26.458733 74.254647 0.628558 0.421320 -1.066272 0.003153 -0.002605 0.003024 0.005087 0.009499 0.015224 -0.008248 -0.017543 0.020160 -0.025536 0.009335 0.016201 12.159827 12.535538 -0.701684 4.579952 5.152749 -2.020909 18.791194 -0.000012 40 C 1.678500 3.685836 0.388543 -0.151142 34.172224 0.44745214E+03 0.10636037E+05 9.256592 7.125226 -0.014424 1.964117 0.999288 30.088981 88.067844 0.605607 0.425483 -1.054463 0.021321 0.003363 0.021920 0.030763 0.005733 0.001572 0.010440 0.040431 -0.066216 -0.027931 -0.004291 0.032222 10.702417 9.346769 -0.670194 1.892971 5.170465 -2.013204 17.590016 -0.000000 41 C 2.216731 3.417049 1.633254 -0.098071 32.743523 0.43475583E+03 0.10276844E+05 9.037367 7.057072 -0.088731 1.943493 0.999615 29.669297 87.059298 0.603194 0.429571 -1.050235 0.007644 0.015538 -0.022506 0.028397 0.008057 -0.021143 -0.003863 -0.011880 -0.011880 -0.025381 0.003164 0.022217 10.281878 10.406181 -0.861536 2.225682 5.268997 -2.073373 15.170456 -0.000000 42 C 3.586521 3.415079 1.814345 -0.039410 36.212917 0.44393174E+03 0.10408913E+05 9.463218 6.978279 0.105900 2.039290 0.999263 27.273441 76.306758 0.635046 0.411350 -1.075933 -0.015573 0.012099 -0.047190 0.051144 -0.016773 -0.007214 0.007246 0.009102 -0.013324 -0.015393 -0.007913 0.023306 11.304870 10.719449 -0.636861 2.057361 5.512084 -3.088142 17.683077 -0.000005 43 C 4.408633 3.692164 0.724363 -0.100908 32.696371 0.42459176E+03 0.99465926E+04 8.916044 6.913938 0.033516 1.981248 0.999686 29.349539 84.872331 0.619288 0.422193 -1.058061 -0.025491 -0.006170 -0.013758 0.029616 -0.004622 -0.001191 0.003971 0.039466 -0.058512 -0.020947 -0.009127 0.030074 10.032092 10.107809 0.102900 0.903494 4.998358 -2.065374 14.990108 0.000000 44 C 4.680429 8.424551 10.942229 -0.148497 33.919508 0.44513618E+03 0.10538185E+05 9.112320 7.055629 0.162121 2.021396 0.999678 29.720428 86.034991 0.616912 0.419382 -1.061197 0.000709 -0.010847 0.025179 0.027425 0.003840 -0.023741 -0.009741 0.005927 0.028558 -0.021333 -0.009549 0.030882 10.296046 11.937627 -0.284888 2.464535 4.886849 -1.551040 14.063662 -0.000001 45 C 4.125064 3.105183 3.197740 0.674913 21.148493 0.23059543E+03 0.47053144E+04 7.186991 5.485330 -0.152022 2.022801 0.998874 21.731106 61.502578 0.613454 0.489312 -1.005024 0.029299 -0.009737 0.070196 0.076686 0.059416 -0.009438 0.029143 -0.112047 -0.228236 -0.087866 -0.034540 0.122406 8.300583 8.738833 -1.623700 1.296388 4.986105 -1.605824 11.176811 -0.000010 46 C 8.975260 4.091717 4.848186 0.687708 21.700235 0.23223092E+03 0.47725077E+04 7.400294 5.575361 -0.535955 1.894090 0.997665 22.266873 64.357254 0.593776 0.501946 -0.993316 -0.020774 -0.062685 0.047819 0.081533 -0.041760 -0.030786 0.070809 0.019363 0.086908 -0.078101 -0.023030 0.101131 8.623153 9.273972 1.784031 0.124998 9.037726 -3.282998 7.557762 -0.000016 47 C 9.297134 5.290750 4.011501 -0.022459 36.946248 0.45417074E+03 0.10744685E+05 9.664614 7.115351 -0.076114 1.983674 0.998990 27.484251 78.064609 0.619337 0.418027 -1.068138 0.013421 0.045905 -0.037720 0.060912 0.000132 0.006275 0.010559 0.035453 -0.012883 -0.022146 0.000533 0.021613 11.649119 10.332207 3.252087 1.152554 12.801072 -4.791411 11.814078 -0.000009 48 C 8.513439 5.580261 2.895158 -0.159362 33.937351 0.46703103E+03 0.11206138E+05 9.186429 7.285974 0.088016 1.998081 0.999548 30.076808 88.066177 0.598873 0.426246 -1.055381 0.014972 -0.002095 0.016352 0.022270 0.000989 -0.013688 0.035741 0.020546 -0.073844 -0.051336 0.018657 0.032679 10.331880 8.824783 0.826831 2.048522 9.148961 -4.416951 13.021895 0.000006 49 C 8.875437 6.613180 2.030966 0.088059 37.227165 0.41507904E+03 0.96126393E+04 9.801704 6.852944 -0.117816 1.975116 0.999315 26.481230 74.703500 0.623361 0.424282 -1.062932 0.005350 -0.000903 -0.001611 0.005660 -0.004562 0.001914 -0.008731 0.029001 0.000422 -0.018970 0.003073 0.015897 12.303450 10.670082 1.430313 5.668629 8.457117 -2.711286 17.783151 -0.000007 50 C 9.969840 7.390548 2.362201 -0.193747 35.494584 0.46594372E+03 0.11189651E+05 9.516372 7.277952 0.011091 1.966326 0.999385 30.705150 90.369017 0.598283 0.426301 -1.053827 -0.007351 -0.006677 0.007350 0.012355 -0.016333 -0.036627 -0.002340 -0.048552 0.011505 -0.053694 0.019649 0.034045 11.138723 12.547726 3.100931 6.172802 8.245978 0.524453 12.622464 -0.000002 51 C 2.049512 7.132528 3.476252 0.089958 36.747048 0.40632407E+03 0.93554945E+04 9.701956 6.767676 -0.026039 2.008733 0.999242 26.172528 73.506590 0.629324 0.422705 -1.064419 -0.006333 0.001977 -0.000825 0.006685 -0.008088 0.006150 0.004121 -0.003875 -0.056175 -0.021184 0.003495 0.017689 12.151562 14.189040 6.169334 4.184598 12.213465 -0.036282 10.052182 -0.000003 52 C 1.710671 6.054815 4.294599 -0.148332 34.481613 0.48454847E+03 0.11789878E+05 9.447282 7.533164 -0.197026 1.909082 0.998516 30.711670 91.971591 0.573172 0.439186 -1.042553 -0.013033 -0.012074 -0.010251 0.020511 -0.031774 0.005584 0.027910 0.015325 0.036873 -0.049616 0.012750 0.036866 10.643765 10.898250 4.255183 1.168957 12.267718 -2.308421 8.765328 0.000009 53 C 3.209358 8.000589 3.754765 0.094383 36.098054 0.40760180E+03 0.93811302E+04 9.579214 6.772696 -0.070007 1.993796 0.999120 26.113660 73.042440 0.630621 0.422006 -1.066126 -0.002170 -0.003070 0.008510 0.009304 0.014855 0.010328 -0.008983 -0.000043 0.041655 -0.026426 0.007840 0.018586 11.914277 15.909130 4.501572 3.032217 13.924908 2.344770 5.908795 -0.000005 54 C 3.036971 9.384219 3.782273 -0.145760 33.337196 0.43994026E+03 0.10419352E+05 9.106685 7.066295 0.009502 1.977835 0.999038 29.853619 87.384998 0.607628 0.425619 -1.053767 0.015924 0.012086 0.019908 0.028213 -0.015619 0.001150 -0.000388 0.035062 0.011525 -0.025400 0.003759 0.021641 10.388998 11.490653 2.985273 1.683169 14.073161 2.236216 5.603179 0.000009 55 C 4.083379 10.232555 4.090585 -0.091572 32.618474 0.44069647E+03 0.10469845E+05 9.082839 7.155261 -0.148104 1.929283 0.999275 29.723842 87.909210 0.591783 0.435655 -1.044833 -0.009127 -0.023641 0.008871 0.026850 -0.009844 -0.012251 -0.009573 -0.030445 0.026171 -0.028264 0.008813 0.019451 10.244281 12.919861 2.191530 1.588358 12.413945 1.351790 5.399037 0.000001 56 C 5.343123 9.716177 4.364513 -0.036227 35.460116 0.43434887E+03 0.10141917E+05 9.356451 6.928041 0.168678 2.067831 0.999370 27.030857 75.790247 0.633011 0.414394 -1.072564 -0.037281 -0.029527 -0.007075 0.048081 -0.005685 -0.014623 0.007824 0.003344 -0.006477 -0.014993 -0.004548 0.019540 11.123731 13.286352 2.987806 2.374108 14.518622 2.205498 5.566219 0.000000 57 C 5.551653 8.339548 4.271676 -0.089518 32.417744 0.44102424E+03 0.10442436E+05 8.935260 7.099423 -0.020568 1.970084 0.999514 29.346398 85.647846 0.603604 0.428563 -1.052860 -0.027150 0.005710 -0.005070 0.028203 -0.015284 -0.009156 -0.000679 0.020945 -0.004563 -0.019237 -0.002702 0.021939 10.042245 11.614824 1.627284 1.586030 13.061524 1.673089 5.450388 0.000004 58 C 4.491410 7.491806 3.995455 -0.146417 32.805525 0.44811949E+03 0.10610274E+05 8.904164 7.077971 0.264759 2.061436 0.999669 29.303335 84.409945 0.617047 0.419233 -1.062919 0.010310 0.018044 0.014233 0.025189 -0.008559 -0.008322 -0.007359 -0.046736 -0.030837 -0.025779 -0.005099 0.030878 10.033723 13.954680 1.921370 2.146919 10.741613 1.243940 5.404875 0.000013 59 C 6.444583 10.627007 4.792025 0.640607 22.511737 0.23985039E+03 0.49475653E+04 7.489675 5.586537 -0.171277 2.007868 0.999305 22.332590 63.759769 0.608525 0.487951 -1.004704 0.028850 0.037632 0.036692 0.059957 -0.048636 -0.003840 -0.067992 -0.049128 0.282074 -0.110027 -0.016804 0.126830 8.804342 10.771202 1.974417 1.104828 10.702993 2.196272 4.938829 -0.000005 60 C 8.213249 6.842935 0.716340 0.078142 36.920903 0.41522684E+03 0.96035962E+04 9.722968 6.830195 -0.087011 1.984355 0.999288 26.458741 74.254679 0.628558 0.421320 -1.066272 -0.003153 0.002605 -0.003024 0.005087 0.009499 0.015224 -0.008248 -0.017544 0.020160 -0.025536 0.009336 0.016201 12.159839 12.535548 -0.701686 4.579969 5.152753 -2.020911 18.791214 -0.000011 61 C 9.834973 11.560116 11.072889 -0.151142 34.172229 0.44745229E+03 0.10636041E+05 9.256592 7.125227 -0.014423 1.964118 0.999288 30.088977 88.067824 0.605607 0.425483 -1.054463 -0.021321 -0.003363 -0.021920 0.030763 0.005734 0.001572 0.010440 0.040431 -0.066216 -0.027930 -0.004292 0.032222 10.702418 9.346766 -0.670195 1.892973 5.170466 -2.013205 17.590022 -0.000002 62 C 9.296742 11.828903 9.828178 -0.098070 32.743483 0.43475516E+03 0.10276824E+05 9.037358 7.057065 -0.088728 1.943494 0.999615 29.669270 87.059178 0.603194 0.429571 -1.050235 -0.007644 -0.015538 0.022506 0.028396 0.008057 -0.021143 -0.003863 -0.011880 -0.011881 -0.025381 0.003163 0.022217 10.281868 10.406170 -0.861535 2.225679 5.268992 -2.073371 15.170440 0.000000 63 C 7.926952 11.830873 9.647087 -0.039408 36.212851 0.44393081E+03 0.10408884E+05 9.463204 6.978270 0.105904 2.039292 0.999263 27.273408 76.306612 0.635047 0.411350 -1.075933 0.015572 -0.012099 0.047189 0.051144 -0.016772 -0.007214 0.007246 0.009102 -0.013324 -0.015393 -0.007913 0.023306 11.304852 10.719433 -0.636859 2.057356 5.512076 -3.088136 17.683047 -0.000005 64 C 7.104840 11.553788 10.737069 -0.100907 32.696349 0.42459135E+03 0.99465798E+04 8.916038 6.913933 0.033520 1.981249 0.999686 29.349521 84.872244 0.619289 0.422192 -1.058061 0.025491 0.006170 0.013758 0.029616 -0.004622 -0.001191 0.003971 0.039465 -0.058512 -0.020947 -0.009126 0.030073 10.032086 10.107801 0.102899 0.903495 4.998355 -2.065373 14.990102 0.000001 65 C 6.833044 6.821401 0.519203 -0.148497 33.919528 0.44513640E+03 0.10538191E+05 9.112323 7.055631 0.162120 2.021396 0.999678 29.720437 86.035023 0.616912 0.419382 -1.061197 -0.000709 0.010847 -0.025179 0.027425 0.003840 -0.023741 -0.009741 0.005927 0.028557 -0.021333 -0.009549 0.030882 10.296051 11.937632 -0.284889 2.464542 4.886851 -1.551041 14.063670 -0.000002 66 C 7.388409 12.140769 8.263692 0.674912 21.148507 0.23059562E+03 0.47053194E+04 7.186994 5.485332 -0.152023 2.022801 0.998874 21.731116 61.502612 0.613454 0.489312 -1.005024 -0.029299 0.009737 -0.070196 0.076686 0.059416 -0.009438 0.029143 -0.112047 -0.228235 -0.087865 -0.034540 0.122406 8.300586 8.738836 -1.623700 1.296388 4.986106 -1.605825 11.176815 -0.000009 67 O 10.434887 11.516035 5.733008 -0.714306 47.733122 0.75581064E+03 0.19821819E+05 10.493825 8.618175 -0.030980 1.994404 0.996073 30.892343 85.341895 0.633763 0.368510 -1.129429 0.082841 -0.052193 0.034494 0.103810 -0.033314 -0.008217 0.048548 0.019908 0.128688 -0.068315 -0.004742 0.073057 11.822364 13.876935 -4.021308 2.974262 11.156281 -3.303624 10.433876 0.000012 68 O 3.627195 11.716797 6.833306 -0.689976 46.227967 0.66436879E+03 0.16855326E+05 10.239856 8.018333 0.141422 2.059727 0.997381 29.895074 80.983753 0.665255 0.362903 -1.134815 -0.039154 -0.086314 0.006013 0.094970 -0.023920 -0.014072 0.054713 0.070915 -0.003688 -0.076380 0.012760 0.063620 11.976072 16.915628 6.201573 -1.434559 11.611395 -1.671615 7.401191 0.000008 69 O 3.872122 4.946328 6.789752 -0.631111 34.819027 0.54574673E+03 0.13169735E+05 8.411876 7.211296 0.522824 2.201629 0.997043 28.496994 75.068967 0.710319 0.357328 -1.140233 0.037134 0.081906 -0.021975 0.092577 -0.050127 -0.008182 -0.045111 0.090372 0.077135 -0.096659 0.036291 0.060369 9.141105 13.832670 -1.228678 0.454773 7.906819 0.602032 5.683825 0.000015 70 O 5.365415 3.479829 6.196050 -0.765005 55.799204 0.91266551E+03 0.25112788E+05 11.729354 9.507282 -0.189705 1.917034 0.997661 32.788739 93.045998 0.599364 0.371392 -1.126250 0.026542 0.091943 0.029916 0.100264 -0.017781 0.011803 -0.043227 -0.108826 0.229932 -0.095718 -0.005235 0.100953 13.699679 10.332841 -0.119804 0.102143 21.689586 3.513360 9.076610 -0.000000 71 O 3.310537 3.259100 4.132992 -0.668116 44.294069 0.74137572E+03 0.19327074E+05 10.006345 8.557896 -0.006184 2.019369 0.995690 29.974511 82.243058 0.634237 0.370448 -1.129272 0.018609 0.024721 -0.072303 0.078646 0.028732 -0.030490 0.035684 -0.053013 -0.167691 -0.083383 0.012366 0.071017 11.011492 10.046089 -1.125687 -3.277107 7.971522 -0.909803 15.016866 0.000004 72 O 5.312684 2.727852 3.290577 -0.686599 38.409637 0.59580323E+03 0.14716949E+05 9.017075 7.561714 0.365500 2.131202 0.997749 29.679938 79.460706 0.689005 0.359889 -1.136624 -0.050192 0.060965 -0.039007 0.088077 0.033231 0.004762 0.016469 -0.039040 -0.237609 -0.081144 0.001256 0.079888 9.979136 13.953108 -2.400425 3.159812 7.224840 -1.832388 8.759461 0.000009 73 O 1.078586 3.729917 5.728424 -0.714306 47.733131 0.75581077E+03 0.19821823E+05 10.493828 8.618177 -0.030982 1.994403 0.996073 30.892344 85.341909 0.633762 0.368510 -1.129429 -0.082842 0.052192 -0.034493 0.103810 -0.033314 -0.008217 0.048548 0.019908 0.128689 -0.068315 -0.004742 0.073057 11.822368 13.876941 -4.021310 2.974264 11.156284 -3.303624 10.433878 0.000011 74 O 7.886278 3.529155 4.628126 -0.689976 46.227976 0.66436895E+03 0.16855331E+05 10.239859 8.018335 0.141420 2.059726 0.997381 29.895074 80.983765 0.665254 0.362903 -1.134815 0.039154 0.086314 -0.006013 0.094970 -0.023920 -0.014072 0.054713 0.070915 -0.003688 -0.076380 0.012759 0.063620 11.976075 16.915634 6.201575 -1.434560 11.611398 -1.671616 7.401194 0.000007 75 O 7.641351 10.299624 4.671680 -0.631111 34.819030 0.54574680E+03 0.13169737E+05 8.411877 7.211297 0.522823 2.201629 0.997043 28.496995 75.068972 0.710319 0.357328 -1.140233 -0.037134 -0.081906 0.021976 0.092577 -0.050127 -0.008182 -0.045111 0.090372 0.077135 -0.096660 0.036291 0.060369 9.141106 13.832672 -1.228678 0.454774 7.906820 0.602032 5.683826 0.000016 76 O 6.148058 11.766123 5.265382 -0.765005 55.799199 0.91266538E+03 0.25112783E+05 11.729354 9.507281 -0.189704 1.917034 0.997661 32.788737 93.045992 0.599364 0.371392 -1.126250 -0.026542 -0.091943 -0.029915 0.100264 -0.017781 0.011803 -0.043227 -0.108826 0.229933 -0.095719 -0.005235 0.100954 13.699678 10.332840 -0.119805 0.102142 21.689586 3.513360 9.076609 -0.000000 77 O 8.202936 11.986852 7.328440 -0.668116 44.294071 0.74137579E+03 0.19327076E+05 10.006346 8.557897 -0.006183 2.019369 0.995690 29.974513 82.243068 0.634237 0.370448 -1.129272 -0.018609 -0.024721 0.072303 0.078645 0.028732 -0.030490 0.035684 -0.053014 -0.167692 -0.083383 0.012366 0.071017 11.011492 10.046090 -1.125688 -3.277107 7.971522 -0.909803 15.016864 0.000004 78 O 6.200789 12.518100 8.170855 -0.686599 38.409639 0.59580327E+03 0.14716950E+05 9.017075 7.561714 0.365500 2.131202 0.997749 29.679941 79.460715 0.689005 0.359889 -1.136624 0.050192 -0.060966 0.039007 0.088077 0.033231 0.004762 0.016469 -0.039039 -0.237608 -0.081144 0.001256 0.079888 9.979136 13.953107 -2.400425 3.159811 7.224840 -1.832388 8.759460 0.000010 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000013 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= 22346 The rms potential error without charges in kcal/mol is= 5.20271 The rms potential error with partial charges in kcal/mol is= 0.43671 The RRMSE value at monopole order= 0.08394 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.44545 The RRMSE value at monopole order with cloud penetration is= 0.08562 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.37133 The RRMSE value at dipole order= 0.07137 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.35954 The RRMSE value at dipole order with cloud penetration= 0.06911 ****************************************************** 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.