184 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.016700 0.000000 0.000000 }, { -3.619836 14.691938 0.000000 }, { 0.000000 0.000000 16.828400 }] Pr 3.762108 0.566227 14.991917 2.098460 Pr -2.873594 14.125711 6.577717 2.098459 Pr 1.634756 14.125711 1.836483 2.098460 Pr 8.270458 0.566227 10.250683 2.098460 H 5.858538 12.657105 16.680310 0.114041 H 5.417319 13.397578 1.161160 0.145541 H -1.517722 11.514072 15.931446 0.130380 H -0.224616 9.778954 15.145560 0.123297 H -0.712829 7.819049 1.768665 0.110915 H -2.034406 9.530660 2.541088 0.117616 H -0.158816 6.177960 0.733718 0.103711 H 4.551508 5.372842 12.789584 0.131735 H 3.339796 7.238718 13.323044 0.126778 H 3.084312 3.960946 0.893588 0.130602 H 1.871737 2.964833 0.982779 0.135500 H 5.010305 3.529004 12.143373 0.118854 H 6.199621 3.313032 13.146346 0.124412 H 4.046676 2.034833 8.266110 0.114041 H 4.487895 1.294360 9.575360 0.145541 H 2.406236 3.177866 7.517246 0.130380 H 1.113130 4.912984 6.731360 0.123297 H 1.601343 6.872889 10.182865 0.110916 H 2.922920 5.161278 10.955288 0.117615 H 1.047330 8.513978 9.147918 0.103711 H 5.353706 9.319096 4.375384 0.131734 H 6.565418 7.453220 4.908844 0.126778 H -2.195798 10.730992 9.307788 0.130602 H -0.983223 11.727105 9.396979 0.135499 H 4.894909 11.162934 3.729173 0.118854 H 3.705593 11.378906 4.732146 0.124412 H -0.461674 2.034833 0.148090 0.114041 H -0.020455 1.294360 15.667240 0.145541 H 6.914586 3.177866 0.896954 0.130380 H 5.621480 4.912984 1.682840 0.123297 H 6.109693 6.872889 15.059735 0.110916 H 7.431270 5.161278 14.287312 0.117615 H 5.555680 8.513978 16.094682 0.103711 H 0.845356 9.319096 4.038816 0.131734 H 2.057068 7.453220 3.505356 0.126779 H 2.312552 10.730992 15.934812 0.130602 H 3.525127 11.727105 15.845621 0.135500 H 0.386559 11.162934 4.685027 0.118854 H -0.802757 11.378906 3.682054 0.124411 H 1.350188 12.657105 8.562290 0.114041 H 0.908969 13.397578 7.253040 0.145542 H 2.990628 11.514072 9.311154 0.130380 H 4.283734 9.778954 10.097040 0.123297 H 3.795521 7.819049 6.645535 0.110917 H 2.473944 9.530660 5.873112 0.117615 H 4.349534 6.177960 7.680482 0.103711 H 0.043158 5.372842 12.453016 0.131735 H -1.168554 7.238718 11.919556 0.126780 H 7.592662 3.960946 7.520612 0.130602 H 6.380087 2.964833 7.431421 0.135499 H 0.501955 3.529004 13.099227 0.118854 H 1.691271 3.313032 12.096254 0.124411 C -1.645080 13.776630 0.668087 0.685254 C -2.880296 12.890706 0.752229 -0.174388 C -1.893548 10.719238 0.918831 0.267322 C -1.355481 10.775067 16.473321 -0.226932 C -0.574418 9.727532 16.005491 -0.107857 C -0.296599 8.603599 16.776232 0.066159 C -0.866593 8.556585 1.225108 -0.133880 C -1.656120 9.590897 1.692937 -0.226750 C 1.521483 7.647154 15.211191 0.339130 C 0.559190 7.479666 16.296623 -0.137341 C 0.467581 6.270519 0.052168 0.069996 C 2.111694 5.255306 15.562904 0.132588 C 2.880397 4.115212 15.295333 0.056849 C 3.757682 4.159288 14.218315 0.195356 C 3.938398 5.343458 13.487963 -0.215852 C 3.209033 6.455638 13.807702 -0.078497 C 2.276720 6.440946 14.837600 -0.130716 C 2.773848 3.076492 0.642845 -0.161172 C 3.682592 2.023080 1.240253 0.657497 C 5.342627 2.963364 12.858580 -0.174298 C 5.518991 1.555876 12.346997 0.715657 C 2.533594 0.915308 9.082287 0.685254 C 3.768810 1.801232 9.166429 -0.174388 C 2.782062 3.972700 9.333031 0.267322 C 2.243995 3.916871 8.059121 -0.226932 C 1.462932 4.964406 7.591291 -0.107857 C 1.185113 6.088339 8.362032 0.066159 C 1.755107 6.135353 9.639308 -0.133880 C 2.544634 5.101041 10.107137 -0.226750 C -0.632969 7.044784 6.796991 0.339130 C 0.329324 7.212272 7.882423 -0.137341 C 0.420933 8.421419 8.466368 0.069996 C -1.223180 9.436632 7.148704 0.132588 C -1.991883 10.576726 6.881133 0.056849 C 6.147532 10.532650 5.804115 0.195356 C 5.966816 9.348480 5.073763 -0.215852 C 6.696181 8.236300 5.393502 -0.078498 C -1.388206 8.250992 6.423400 -0.130716 C -1.885334 11.615446 9.057045 -0.161172 C -2.794078 12.668858 9.654453 0.657496 C 4.562587 11.728574 4.444380 -0.174298 C 4.386223 13.136062 3.932797 0.715657 C 7.041944 0.915308 16.160313 0.685254 C 8.277160 1.801232 16.076171 -0.174388 C 7.290412 3.972700 15.909569 0.267322 C 6.752345 3.916871 0.355079 -0.226932 C 5.971282 4.964406 0.822909 -0.107857 C 5.693463 6.088339 0.052168 0.066159 C 6.263457 6.135353 15.603292 -0.133880 C 7.052984 5.101041 15.135463 -0.226750 C 3.875381 7.044784 1.617209 0.339130 C 4.837674 7.212272 0.531777 -0.137341 C 4.929283 8.421419 16.776232 0.069996 C 3.285170 9.436632 1.265496 0.132588 C 2.516467 10.576726 1.533067 0.056849 C 1.639182 10.532650 2.610085 0.195356 C 1.458466 9.348480 3.340437 -0.215852 C 2.187831 8.236300 3.020698 -0.078498 C 3.120144 8.250992 1.990800 -0.130716 C 2.623016 11.615446 16.185555 -0.161172 C 1.714272 12.668858 15.588147 0.657496 C 0.054237 11.728574 3.969820 -0.174298 C -0.122127 13.136062 4.481403 0.715657 C 2.863270 13.776630 7.746113 0.685254 C 1.628054 12.890706 7.661971 -0.174388 C 2.614802 10.719238 7.495369 0.267322 C 3.152869 10.775067 8.769279 -0.226932 C 3.933932 9.727532 9.237109 -0.107857 C 4.211751 8.603599 8.466368 0.066159 C 3.641757 8.556585 7.189092 -0.133880 C 2.852230 9.590897 6.721263 -0.226749 C 6.029833 7.647154 10.031409 0.339130 C 5.067540 7.479666 8.945977 -0.137341 C 4.975931 6.270519 8.362032 0.069996 C 6.620044 5.255306 9.679696 0.132588 C 7.388747 4.115212 9.947267 0.056849 C -0.750668 4.159288 11.024285 0.195356 C -0.569952 5.343458 11.754637 -0.215851 C -1.299317 6.455638 11.434898 -0.078498 C 6.785070 6.440946 10.405000 -0.130716 C 7.282198 3.076492 7.771355 -0.161172 C 8.190942 2.023080 7.173947 0.657496 C 0.834277 2.963364 12.384020 -0.174298 C 1.010641 1.555876 12.895603 0.715657 O -1.625967 14.584687 16.540634 -0.675338 O -0.781722 13.664972 1.570090 -0.635773 O -2.679587 11.684498 1.501935 -0.185080 O 1.727374 8.710850 14.625562 -0.432387 O 1.201804 5.171562 16.568065 -0.087366 O 2.771617 2.950141 16.010540 -0.216803 O 3.706687 1.899668 2.450215 -0.558132 O 4.380386 1.328151 0.459415 -0.778279 O 4.421998 2.989075 13.956634 -0.227659 O 6.386490 1.453033 11.450043 -0.695955 O 4.782958 0.649384 12.762827 -0.637194 O 2.514481 0.107251 8.126434 -0.675338 O 1.670236 1.026966 9.984290 -0.635773 O 3.568101 3.007440 9.916135 -0.185080 O -0.838860 5.981088 6.211362 -0.432388 O -0.313290 9.520376 8.153865 -0.087366 O -1.883103 11.741797 7.596340 -0.216803 O -2.818173 12.792270 10.864415 -0.558132 O 5.524828 13.363787 8.873615 -0.778279 O 5.483216 11.702863 5.542434 -0.227659 O 3.518724 13.238905 3.035843 -0.695955 O 5.122256 14.042554 4.348627 -0.637194 O 7.022831 0.107251 0.287766 -0.675338 O 6.178586 1.026966 15.258310 -0.635773 O 8.076451 3.007440 15.326465 -0.185080 O 3.669490 5.981088 2.202838 -0.432388 O 4.195060 9.520376 0.260335 -0.087366 O 2.625247 11.741797 0.817860 -0.216803 O 1.690177 12.792270 14.378185 -0.558132 O 1.016478 13.363787 16.368985 -0.778279 O 0.974866 11.702863 2.871766 -0.227659 O -0.989626 13.238905 5.378357 -0.695955 O 0.613906 14.042554 4.065573 -0.637194 O 2.882383 14.584687 8.701966 -0.675338 O 3.726628 13.664972 6.844110 -0.635773 O 1.828763 11.684498 6.912265 -0.185080 O 6.235724 8.710850 10.617038 -0.432388 O 5.710154 5.171562 8.674535 -0.087366 O 7.279967 2.950141 9.232060 -0.216803 O 8.215037 1.899668 5.963985 -0.558133 O -0.127964 1.328151 7.954785 -0.778279 O -0.086352 2.989075 11.285966 -0.227659 O 1.878140 1.453033 13.792557 -0.695955 O 0.274608 0.649384 12.479773 -0.637194 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 Pr 3.762108 0.566227 14.991917 2.098460 155.187722 0.38900703E+04 0.14096533E+06 18.648608 16.490903 2.666439 2.458314 0.999107 88.026731 215.660459 0.644746 0.262158 -1.340578 -0.001846 -0.035339 0.005073 0.035749 0.039957 0.025732 0.093405 0.017831 -0.092433 -0.107656 -0.001691 0.109347 21.136768 20.731355 -2.535202 3.290190 20.366235 -7.481660 22.312716 -0.000029 2 Pr -2.873594 14.125711 6.577717 2.098459 155.187793 0.38900725E+04 0.14096543E+06 18.648615 16.490908 2.666439 2.458314 0.999107 88.026736 215.660494 0.644746 0.262158 -1.340578 0.001846 0.035339 0.005073 0.035749 0.039957 -0.025732 -0.093405 0.017831 -0.092433 -0.107656 -0.001691 0.109347 21.136777 20.731363 -2.535203 -3.290192 20.366243 7.481663 22.312724 -0.000030 3 Pr 1.634756 14.125711 1.836483 2.098460 155.187652 0.38900681E+04 0.14096523E+06 18.648601 16.490897 2.666439 2.458314 0.999107 88.026722 215.660414 0.644746 0.262158 -1.340578 0.001846 0.035339 -0.005073 0.035749 0.039957 0.025732 0.093405 0.017831 -0.092432 -0.107656 -0.001691 0.109347 21.136761 20.731348 -2.535201 3.290189 20.366227 -7.481657 22.312707 -0.000026 4 Pr 8.270458 0.566227 10.250683 2.098460 155.187702 0.38900697E+04 0.14096530E+06 18.648606 16.490901 2.666439 2.458314 0.999107 88.026727 215.660443 0.644746 0.262158 -1.340578 -0.001846 -0.035339 -0.005073 0.035749 0.039957 -0.025732 -0.093405 0.017831 -0.092432 -0.107655 -0.001692 0.109347 21.136766 20.731353 -2.535202 -3.290190 20.366233 7.481659 22.312713 -0.000024 5 H 5.858538 12.657105 16.680310 0.114041 1.129013 0.92527089E+01 0.94400471E+02 1.815278 1.794689 -1.008457 2.395124 0.996916 3.664708 10.531577 0.459897 1.305391 -0.703923 -0.012108 -0.006994 -0.028673 0.031900 -0.000362 0.007113 0.000795 -0.012182 0.025816 -0.012786 0.001768 0.011018 1.811894 1.763401 0.012997 0.244631 1.718158 0.124724 1.954122 0.000002 6 H 5.417319 13.397578 1.161160 0.145541 0.942831 0.68381405E+01 0.65622783E+02 1.696296 1.608232 -1.132049 2.360555 0.995337 3.600894 10.518799 0.449986 1.418373 -0.679624 -0.025206 0.019214 0.016544 0.035752 -0.001505 -0.002650 -0.000276 -0.012732 0.010405 -0.008852 0.004043 0.004809 1.741714 2.000998 -0.393988 -0.271355 1.701876 0.113365 1.522267 0.000000 7 H -1.517722 11.514072 15.931446 0.130380 1.053411 0.78708564E+01 0.76919804E+02 1.712684 1.643931 -0.981162 2.421545 0.998103 3.400627 9.483879 0.486759 1.287586 -0.708180 0.000105 0.025792 -0.025693 0.036406 -0.006622 -0.004993 -0.006894 -0.007608 0.032999 -0.015480 0.001274 0.014206 1.728934 1.482820 -0.196529 0.023342 2.120985 -0.307966 1.582998 0.000003 8 H -0.224616 9.778954 15.145560 0.123297 1.042180 0.77947211E+01 0.75585422E+02 1.662246 1.607047 -0.914920 2.446933 0.999164 3.339727 9.117157 0.508371 1.242476 -0.718355 0.012868 0.007042 -0.038348 0.041058 -0.003015 -0.001812 -0.007337 -0.023333 0.034764 -0.018112 0.001506 0.016605 1.656812 1.556448 -0.063984 -0.291283 1.457072 0.061999 1.956914 0.000004 9 H -0.712829 7.819049 1.768665 0.110915 0.988551 0.76506283E+01 0.74462505E+02 1.657023 1.634660 -0.906047 2.452366 0.998169 3.472665 9.760380 0.480481 1.309753 -0.703048 0.004500 -0.030294 0.025717 0.039992 -0.008161 -0.007385 -0.009899 -0.015243 0.018763 -0.019089 0.003776 0.015313 1.636914 1.466752 -0.142177 0.035313 1.831723 -0.112276 1.612268 0.000002 10 H -2.034406 9.530660 2.541088 0.117616 0.913143 0.65630964E+01 0.62277949E+02 1.640027 1.561557 -1.158809 2.325503 0.995910 3.702827 10.720788 0.463279 1.393280 -0.683346 -0.012262 -0.005869 0.026724 0.029983 -0.005618 -0.007312 -0.005146 -0.009810 -0.006934 -0.013366 0.004317 0.009049 1.678660 1.539207 -0.006574 -0.339858 1.346303 0.029969 2.150471 0.000000 11 H -0.158816 6.177960 0.733718 0.103711 1.186531 0.90982719E+01 0.92434170E+02 1.864015 1.773084 -1.251257 2.289487 0.994458 3.686085 10.570367 0.465266 1.295780 -0.705231 -0.034219 0.002339 0.036665 0.050207 -0.007534 -0.009965 -0.006130 -0.005664 0.014958 -0.016809 0.005505 0.011303 1.889901 2.099906 -0.000717 -0.485111 1.682613 0.121028 1.887183 0.000004 12 H 4.551508 5.372842 12.789584 0.131735 0.876861 0.61997156E+01 0.57836904E+02 1.586771 1.512657 -0.974640 2.428815 0.997623 3.468545 9.867306 0.474387 1.384013 -0.686393 0.024427 0.009521 -0.026590 0.037341 -0.001557 -0.009131 -0.007078 -0.010103 -0.002816 -0.013835 0.002616 0.011220 1.626237 1.693368 -0.056884 -0.396568 1.351276 0.036000 1.834068 -0.000001 13 H 3.339796 7.238718 13.323044 0.126778 0.985485 0.72608310E+01 0.69029867E+02 1.591173 1.544091 -0.855255 2.481479 0.999480 3.216408 8.636570 0.523196 1.231377 -0.721434 0.009032 0.032357 -0.023455 0.040972 0.004251 -0.010412 -0.010283 -0.000918 0.015879 -0.011337 -0.006863 0.018200 1.578565 1.358235 0.056645 -0.092668 1.759441 -0.260471 1.618020 0.000002 14 H 3.084312 3.960946 0.893588 0.130602 1.051028 0.81037023E+01 0.81209877E+02 1.812611 1.739406 -1.522291 2.158177 0.992447 3.977909 11.907797 0.436547 1.400070 -0.681250 0.009739 0.027959 0.013727 0.032634 0.004070 -0.004090 -0.000590 -0.005725 0.029680 -0.010491 -0.000473 0.010964 1.849815 1.617527 0.305910 0.132676 2.423585 0.161032 1.508333 0.000003 15 H 1.871737 2.964833 0.982779 0.135500 1.080956 0.83656659E+01 0.82895600E+02 1.750943 1.699128 -0.868117 2.482773 0.998785 3.353192 9.373831 0.477631 1.294144 -0.708267 -0.032496 -0.005269 0.017467 0.037267 0.006145 -0.006099 0.003459 0.020078 0.021238 -0.016414 0.003386 0.013028 1.760083 2.232994 0.149420 -0.169067 1.558299 -0.099550 1.488955 0.000004 16 H 5.010305 3.529004 12.143373 0.118854 0.953371 0.73987367E+01 0.72729409E+02 1.723896 1.683578 -1.351993 2.234260 0.992882 3.966131 11.892823 0.433724 1.436614 -0.674528 -0.011775 0.018883 -0.022982 0.031991 -0.006121 -0.006092 -0.006708 0.003282 0.002610 -0.012765 0.005599 0.007166 1.748858 1.617625 -0.210561 0.194830 1.634582 -0.226488 1.994368 -0.000001 17 H 6.199621 3.313032 13.146346 0.124412 0.903936 0.68754765E+01 0.66411859E+02 1.673380 1.631273 -1.340309 2.251297 0.991671 3.852476 11.481787 0.436899 1.451382 -0.672258 0.031220 0.007759 0.011691 0.034228 -0.000300 -0.000926 0.005364 0.021480 -0.003552 -0.012657 0.001232 0.011425 1.699317 2.117772 0.199673 0.221960 1.420929 0.111934 1.559251 -0.000001 18 H 4.046676 2.034833 8.266110 0.114041 1.129013 0.92527075E+01 0.94400453E+02 1.815278 1.794689 -1.008457 2.395124 0.996916 3.664708 10.531577 0.459897 1.305391 -0.703923 0.012108 0.006994 -0.028673 0.031900 -0.000362 -0.007113 -0.000795 -0.012182 0.025816 -0.012786 0.001768 0.011018 1.811893 1.763401 0.012997 -0.244631 1.718158 -0.124724 1.954121 0.000002 19 H 4.487895 1.294360 9.575360 0.145541 0.942831 0.68381422E+01 0.65622799E+02 1.696296 1.608232 -1.132049 2.360555 0.995337 3.600894 10.518797 0.449986 1.418373 -0.679624 0.025206 -0.019214 0.016544 0.035752 -0.001505 0.002650 0.000276 -0.012732 0.010405 -0.008852 0.004043 0.004809 1.741713 2.000998 -0.393988 0.271354 1.701876 -0.113365 1.522267 0.000000 20 H 2.406236 3.177866 7.517246 0.130380 1.053411 0.78708594E+01 0.76919838E+02 1.712684 1.643931 -0.981162 2.421544 0.998103 3.400628 9.483881 0.486759 1.287586 -0.708180 -0.000105 -0.025792 -0.025693 0.036406 -0.006622 0.004993 0.006894 -0.007608 0.032999 -0.015480 0.001274 0.014206 1.728934 1.482820 -0.196529 -0.023342 2.120985 0.307966 1.582998 0.000003 21 H 1.113130 4.912984 6.731360 0.123297 1.042180 0.77947197E+01 0.75585408E+02 1.662246 1.607047 -0.914920 2.446933 0.999164 3.339727 9.117158 0.508371 1.242476 -0.718355 -0.012869 -0.007042 -0.038349 0.041058 -0.003015 0.001812 0.007337 -0.023333 0.034765 -0.018112 0.001506 0.016605 1.656812 1.556448 -0.063984 0.291283 1.457072 -0.061999 1.956914 0.000004 22 H 1.601343 6.872889 10.182865 0.110916 0.988550 0.76506243E+01 0.74462453E+02 1.657022 1.634660 -0.906047 2.452366 0.998169 3.472664 9.760375 0.480481 1.309752 -0.703048 -0.004500 0.030294 0.025717 0.039992 -0.008161 0.007385 0.009899 -0.015243 0.018763 -0.019089 0.003776 0.015313 1.636913 1.466751 -0.142176 -0.035313 1.831722 0.112276 1.612267 0.000002 23 H 2.922920 5.161278 10.955288 0.117615 0.913144 0.65630975E+01 0.62277963E+02 1.640027 1.561558 -1.158810 2.325503 0.995910 3.702828 10.720792 0.463278 1.393281 -0.683345 0.012262 0.005869 0.026724 0.029983 -0.005618 0.007312 0.005146 -0.009810 -0.006934 -0.013366 0.004317 0.009049 1.678661 1.539208 -0.006574 0.339858 1.346303 -0.029969 2.150471 0.000000 24 H 1.047330 8.513978 9.147918 0.103711 1.186531 0.90982741E+01 0.92434201E+02 1.864016 1.773085 -1.251258 2.289487 0.994458 3.686085 10.570369 0.465266 1.295780 -0.705231 0.034219 -0.002339 0.036665 0.050206 -0.007534 0.009965 0.006130 -0.005664 0.014958 -0.016809 0.005505 0.011303 1.889901 2.099907 -0.000717 0.485111 1.682613 -0.121028 1.887184 0.000003 25 H 5.353706 9.319096 4.375384 0.131734 0.876861 0.61997123E+01 0.57836871E+02 1.586771 1.512657 -0.974640 2.428815 0.997623 3.468545 9.867309 0.474386 1.384014 -0.686393 -0.024427 -0.009521 -0.026590 0.037341 -0.001557 0.009131 0.007078 -0.010103 -0.002816 -0.013835 0.002616 0.011220 1.626238 1.693368 -0.056884 0.396568 1.351276 -0.036000 1.834069 -0.000001 26 H 6.565418 7.453220 4.908844 0.126778 0.985485 0.72608259E+01 0.69029807E+02 1.591173 1.544091 -0.855254 2.481480 0.999480 3.216407 8.636567 0.523196 1.231377 -0.721434 -0.009032 -0.032357 -0.023455 0.040972 0.004251 0.010412 0.010283 -0.000918 0.015879 -0.011337 -0.006863 0.018200 1.578565 1.358234 0.056645 0.092668 1.759440 0.260471 1.618020 0.000002 27 H -2.195798 10.730992 9.307788 0.130602 1.051027 0.81037009E+01 0.81209866E+02 1.812611 1.739407 -1.522291 2.158177 0.992447 3.977909 11.907800 0.436547 1.400071 -0.681250 -0.009739 -0.027959 0.013727 0.032634 0.004070 0.004090 0.000590 -0.005725 0.029680 -0.010491 -0.000473 0.010964 1.849815 1.617527 0.305910 -0.132676 2.423586 -0.161032 1.508333 0.000003 28 H -0.983223 11.727105 9.396979 0.135499 1.080956 0.83656715E+01 0.82895666E+02 1.750943 1.699128 -0.868117 2.482773 0.998785 3.353193 9.373833 0.477631 1.294144 -0.708267 0.032496 0.005269 0.017467 0.037267 0.006145 0.006100 -0.003459 0.020078 0.021238 -0.016414 0.003386 0.013028 1.760083 2.232995 0.149420 0.169067 1.558300 0.099550 1.488955 0.000004 29 H 4.894909 11.162934 3.729173 0.118854 0.953371 0.73987364E+01 0.72729404E+02 1.723896 1.683577 -1.351993 2.234260 0.992882 3.966131 11.892822 0.433724 1.436613 -0.674528 0.011775 -0.018883 -0.022982 0.031991 -0.006121 0.006092 0.006708 0.003282 0.002610 -0.012765 0.005599 0.007166 1.748858 1.617625 -0.210561 -0.194830 1.634582 0.226488 1.994367 -0.000001 30 H 3.705593 11.378906 4.732146 0.124412 0.903936 0.68754731E+01 0.66411819E+02 1.673380 1.631273 -1.340309 2.251297 0.991671 3.852475 11.481784 0.436899 1.451383 -0.672257 -0.031220 -0.007759 0.011691 0.034228 -0.000300 0.000926 -0.005364 0.021480 -0.003552 -0.012657 0.001232 0.011425 1.699317 2.117772 0.199672 -0.221960 1.420929 -0.111934 1.559251 -0.000001 31 H -0.461674 2.034833 0.148090 0.114041 1.129013 0.92527086E+01 0.94400469E+02 1.815279 1.794689 -1.008457 2.395124 0.996916 3.664708 10.531578 0.459896 1.305391 -0.703923 0.012108 0.006994 0.028673 0.031900 -0.000362 0.007113 0.000795 -0.012182 0.025816 -0.012786 0.001768 0.011018 1.811894 1.763402 0.012997 0.244631 1.718158 0.124724 1.954122 0.000002 32 H -0.020455 1.294360 15.667240 0.145541 0.942831 0.68381382E+01 0.65622754E+02 1.696296 1.608231 -1.132049 2.360555 0.995337 3.600893 10.518795 0.449986 1.418373 -0.679624 0.025206 -0.019214 -0.016544 0.035752 -0.001505 -0.002650 -0.000276 -0.012732 0.010405 -0.008852 0.004043 0.004809 1.741713 2.000997 -0.393988 -0.271354 1.701876 0.113365 1.522267 0.000000 33 H 6.914586 3.177866 0.896954 0.130380 1.053411 0.78708592E+01 0.76919837E+02 1.712685 1.643931 -0.981162 2.421544 0.998103 3.400628 9.483882 0.486759 1.287586 -0.708180 -0.000105 -0.025792 0.025693 0.036406 -0.006622 -0.004993 -0.006894 -0.007608 0.032999 -0.015480 0.001274 0.014206 1.728935 1.482820 -0.196529 0.023342 2.120985 -0.307966 1.582998 0.000003 34 H 5.621480 4.912984 1.682840 0.123297 1.042178 0.77947093E+01 0.75585281E+02 1.662245 1.607046 -0.914919 2.446934 0.999164 3.339725 9.117151 0.508371 1.242476 -0.718355 -0.012868 -0.007042 0.038348 0.041058 -0.003015 -0.001812 -0.007337 -0.023333 0.034764 -0.018112 0.001506 0.016605 1.656811 1.556447 -0.063984 -0.291283 1.457071 0.061999 1.956913 0.000004 35 H 6.109693 6.872889 15.059735 0.110916 0.988550 0.76506248E+01 0.74462462E+02 1.657023 1.634660 -0.906047 2.452366 0.998169 3.472664 9.760377 0.480481 1.309752 -0.703048 -0.004500 0.030294 -0.025717 0.039992 -0.008161 -0.007385 -0.009899 -0.015243 0.018763 -0.019089 0.003776 0.015313 1.636914 1.466751 -0.142176 0.035313 1.831723 -0.112276 1.612268 0.000002 36 H 7.431270 5.161278 14.287312 0.117615 0.913143 0.65630943E+01 0.62277926E+02 1.640027 1.561558 -1.158809 2.325503 0.995910 3.702827 10.720789 0.463278 1.393281 -0.683345 0.012262 0.005869 -0.026724 0.029983 -0.005618 -0.007312 -0.005146 -0.009810 -0.006934 -0.013366 0.004317 0.009049 1.678660 1.539208 -0.006574 -0.339858 1.346303 0.029969 2.150471 0.000000 37 H 5.555680 8.513978 16.094682 0.103711 1.186530 0.90982679E+01 0.92434118E+02 1.864015 1.773084 -1.251257 2.289487 0.994458 3.686084 10.570363 0.465266 1.295780 -0.705231 0.034219 -0.002339 -0.036665 0.050207 -0.007534 -0.009965 -0.006130 -0.005664 0.014958 -0.016809 0.005505 0.011303 1.889900 2.099905 -0.000717 -0.485111 1.682612 0.121028 1.887183 0.000003 38 H 0.845356 9.319096 4.038816 0.131734 0.876860 0.61997094E+01 0.57836838E+02 1.586771 1.512657 -0.974640 2.428815 0.997623 3.468544 9.867306 0.474386 1.384015 -0.686393 -0.024428 -0.009521 0.026590 0.037341 -0.001557 -0.009131 -0.007078 -0.010103 -0.002816 -0.013835 0.002616 0.011220 1.626237 1.693368 -0.056884 -0.396568 1.351276 0.036000 1.834069 -0.000001 39 H 2.057068 7.453220 3.505356 0.126779 0.985484 0.72608200E+01 0.69029732E+02 1.591172 1.544090 -0.855254 2.481480 0.999480 3.216406 8.636561 0.523197 1.231376 -0.721434 -0.009032 -0.032357 0.023455 0.040972 0.004251 -0.010412 -0.010283 -0.000918 0.015879 -0.011337 -0.006863 0.018200 1.578563 1.358233 0.056645 -0.092668 1.759439 -0.260470 1.618018 0.000002 40 H 2.312552 10.730992 15.934812 0.130602 1.051027 0.81036970E+01 0.81209815E+02 1.812610 1.739406 -1.522291 2.158177 0.992447 3.977908 11.907796 0.436547 1.400071 -0.681250 -0.009739 -0.027959 -0.013727 0.032634 0.004070 -0.004090 -0.000590 -0.005725 0.029680 -0.010491 -0.000473 0.010964 1.849815 1.617527 0.305910 0.132676 2.423585 0.161032 1.508333 0.000003 41 H 3.525127 11.727105 15.845621 0.135500 1.080956 0.83656662E+01 0.82895597E+02 1.750942 1.699127 -0.868117 2.482773 0.998785 3.353192 9.373828 0.477631 1.294143 -0.708267 0.032496 0.005269 -0.017467 0.037267 0.006145 -0.006100 0.003459 0.020078 0.021238 -0.016414 0.003386 0.013028 1.760082 2.232993 0.149420 -0.169067 1.558299 -0.099550 1.488954 0.000004 42 H 0.386559 11.162934 4.685027 0.118854 0.953371 0.73987384E+01 0.72729425E+02 1.723896 1.683577 -1.351993 2.234260 0.992882 3.966131 11.892820 0.433724 1.436613 -0.674528 0.011775 -0.018883 0.022982 0.031991 -0.006121 -0.006092 -0.006708 0.003282 0.002610 -0.012765 0.005599 0.007166 1.748858 1.617624 -0.210561 0.194830 1.634582 -0.226488 1.994367 -0.000001 43 H -0.802757 11.378906 3.682054 0.124411 0.903936 0.68754734E+01 0.66411827E+02 1.673380 1.631274 -1.340309 2.251297 0.991671 3.852476 11.481790 0.436899 1.451384 -0.672257 -0.031220 -0.007759 -0.011691 0.034228 -0.000300 -0.000926 0.005364 0.021480 -0.003552 -0.012657 0.001232 0.011425 1.699318 2.117773 0.199673 0.221960 1.420929 0.111934 1.559252 -0.000001 44 H 1.350188 12.657105 8.562290 0.114041 1.129012 0.92527040E+01 0.94400412E+02 1.815278 1.794689 -1.008457 2.395124 0.996916 3.664707 10.531575 0.459896 1.305392 -0.703923 -0.012108 -0.006994 0.028673 0.031900 -0.000362 -0.007113 -0.000795 -0.012182 0.025816 -0.012786 0.001768 0.011018 1.811893 1.763401 0.012997 -0.244631 1.718158 -0.124724 1.954121 0.000002 45 H 0.908969 13.397578 7.253040 0.145542 0.942831 0.68381381E+01 0.65622753E+02 1.696296 1.608231 -1.132049 2.360555 0.995337 3.600893 10.518795 0.449986 1.418373 -0.679624 -0.025206 0.019214 -0.016544 0.035752 -0.001505 0.002650 0.000276 -0.012732 0.010405 -0.008852 0.004043 0.004809 1.741713 2.000997 -0.393987 0.271354 1.701876 -0.113365 1.522266 0.000000 46 H 2.990628 11.514072 9.311154 0.130380 1.053411 0.78708594E+01 0.76919838E+02 1.712684 1.643931 -0.981163 2.421544 0.998103 3.400628 9.483881 0.486759 1.287586 -0.708180 0.000105 0.025792 0.025693 0.036406 -0.006622 0.004993 0.006894 -0.007608 0.032999 -0.015480 0.001274 0.014206 1.728934 1.482820 -0.196529 -0.023342 2.120985 0.307966 1.582998 0.000003 47 H 4.283734 9.778954 10.097040 0.123297 1.042179 0.77947105E+01 0.75585296E+02 1.662245 1.607046 -0.914919 2.446933 0.999164 3.339725 9.117151 0.508371 1.242476 -0.718355 0.012869 0.007042 0.038348 0.041058 -0.003015 0.001812 0.007337 -0.023333 0.034765 -0.018112 0.001506 0.016605 1.656811 1.556448 -0.063984 0.291283 1.457071 -0.061999 1.956913 0.000004 48 H 3.795521 7.819049 6.645535 0.110917 0.988549 0.76506162E+01 0.74462358E+02 1.657022 1.634659 -0.906046 2.452366 0.998169 3.472662 9.760370 0.480481 1.309752 -0.703048 0.004500 -0.030294 -0.025717 0.039992 -0.008161 0.007385 0.009899 -0.015243 0.018763 -0.019089 0.003776 0.015313 1.636913 1.466750 -0.142176 -0.035313 1.831721 0.112276 1.612267 0.000002 49 H 2.473944 9.530660 5.873112 0.117615 0.913144 0.65630983E+01 0.62277972E+02 1.640027 1.561558 -1.158810 2.325503 0.995910 3.702828 10.720791 0.463278 1.393280 -0.683345 -0.012262 -0.005869 -0.026724 0.029983 -0.005618 0.007312 0.005146 -0.009810 -0.006934 -0.013366 0.004317 0.009049 1.678661 1.539208 -0.006574 0.339858 1.346303 -0.029969 2.150471 0.000000 50 H 4.349534 6.177960 7.680482 0.103711 1.186531 0.90982737E+01 0.92434190E+02 1.864015 1.773084 -1.251258 2.289487 0.994458 3.686085 10.570366 0.465266 1.295779 -0.705231 -0.034219 0.002339 -0.036665 0.050206 -0.007534 0.009965 0.006130 -0.005664 0.014958 -0.016809 0.005505 0.011303 1.889900 2.099906 -0.000717 0.485111 1.682613 -0.121028 1.887183 0.000004 51 H 0.043158 5.372842 12.453016 0.131735 0.876861 0.61997149E+01 0.57836897E+02 1.586771 1.512657 -0.974640 2.428815 0.997623 3.468545 9.867307 0.474387 1.384013 -0.686393 0.024427 0.009521 0.026590 0.037341 -0.001557 0.009131 0.007078 -0.010103 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0.731692 10.743746 -3.833088 12.155427 0.000001 169 O 1.690177 12.792270 14.378185 -0.558132 27.784791 0.42027223E+03 0.94859320E+04 7.073939 6.209277 0.861046 2.321348 0.999271 26.961504 68.342982 0.788813 0.344019 -1.152885 0.032608 -0.022633 -0.010181 0.040978 0.102519 0.002152 -0.018774 -0.006005 0.120148 -0.123898 0.038152 0.085746 7.439100 4.565142 -0.186251 0.331896 6.258838 -1.713880 11.493320 0.000011 170 O 1.016478 13.363787 16.368985 -0.778279 48.453341 0.92106733E+03 0.25447175E+05 10.666800 9.594037 -0.283343 1.886311 0.997337 33.122226 94.730554 0.591582 0.374751 -1.121727 -0.003991 -0.064084 -0.024682 0.068789 0.024730 -0.052160 0.051579 0.004522 -0.184103 -0.108421 0.051766 0.056655 11.203221 10.494119 -3.595735 -1.587809 13.170482 0.865705 9.945063 0.000001 171 O 0.974866 11.702863 2.871766 -0.227659 35.646376 0.48870086E+03 0.11554400E+05 8.911704 7.025469 -0.311202 1.982123 0.998314 24.938364 66.562909 0.684011 0.378738 -1.115758 -0.066561 -0.145783 0.130842 0.206888 -0.077865 -0.103969 0.050135 0.036451 0.035278 -0.101479 -0.059253 0.160732 10.432109 11.173680 -4.166667 -4.659319 10.038432 2.712205 10.084215 -0.000003 172 O -0.989626 13.238905 5.378357 -0.695955 52.207075 0.73150075E+03 0.19013199E+05 11.175006 8.472405 0.038762 2.027818 0.995159 30.313398 83.155062 0.640377 0.367985 -1.130717 0.077617 -0.029901 -0.038195 0.091527 -0.009929 0.021672 -0.028326 0.086786 0.130975 -0.072377 0.008723 0.063653 13.566919 16.512146 -1.616108 -8.972100 7.737824 1.909931 16.450787 -0.000004 173 O 0.613906 14.042554 4.065573 -0.637194 36.085198 0.58056614E+03 0.14257254E+05 8.670715 7.511901 0.325545 2.137670 0.996760 28.853975 77.188223 0.684294 0.364485 -1.132289 -0.033149 0.021878 0.079343 0.088729 0.027242 0.063031 -0.052410 0.074308 -0.000776 -0.100886 0.015675 0.085211 9.274616 8.630033 2.693371 -2.330309 9.574747 -2.503123 9.619068 -0.000001 174 O 2.882383 14.584687 8.701966 -0.675338 42.774543 0.64901883E+03 0.16337405E+05 9.702205 7.914467 0.303481 2.127169 0.995031 29.257281 78.434717 0.672300 0.361924 -1.137843 -0.040942 0.015194 -0.080650 0.091714 -0.046874 0.032928 0.008005 -0.060024 0.008663 -0.071602 0.015619 0.055983 11.238803 8.108547 0.245743 -0.086413 14.159916 6.931733 11.447948 0.000001 175 O 3.726628 13.664972 6.844110 -0.635773 39.571983 0.67654890E+03 0.17239768E+05 9.267695 8.182123 0.008011 2.039415 0.994018 29.165297 79.139647 0.647753 0.371077 -1.128690 -0.059574 0.009060 0.000338 0.060260 -0.060778 -0.001355 -0.038478 -0.004385 0.099746 -0.084289 0.016033 0.068256 9.936034 11.714449 -0.279103 -4.406609 7.475232 1.704763 10.618423 -0.000004 176 O 1.828763 11.684498 6.912265 -0.185080 27.805458 0.39367018E+03 0.87518002E+04 7.402312 6.186105 0.346781 2.245300 0.997892 22.758926 57.476713 0.755802 0.364530 -1.134967 0.059984 0.080507 0.162759 0.191233 -0.112354 0.017802 0.039744 -0.204755 -0.189538 -0.135441 -0.051596 0.187037 8.261753 6.970369 -3.083918 0.802846 11.979465 0.353909 5.835424 0.000000 177 O 6.235724 8.710850 10.617038 -0.432388 23.789287 0.37233214E+03 0.81484854E+04 6.380813 5.885219 0.892156 2.369690 0.998512 25.225929 62.844809 0.802294 0.348840 -1.149550 -0.024110 -0.053928 -0.041294 0.072075 0.040872 -0.083071 0.019301 -0.036859 -0.073202 -0.111259 0.034512 0.076748 6.359020 4.850776 0.268003 0.459717 8.818495 0.601620 5.407790 0.000012 178 O 5.710154 5.171562 8.674535 -0.087366 25.964346 0.33271894E+03 0.71150076E+04 7.129570 5.717171 -0.050192 2.133190 0.995929 21.723355 54.374578 0.777485 0.368397 -1.128342 0.018708 0.141497 0.076288 0.161837 -0.073291 0.088603 -0.043048 0.034330 -0.008036 -0.088907 -0.052742 0.141649 8.123843 9.382456 -3.588801 2.857076 8.848425 -1.954771 6.140647 0.000003 179 O 7.279967 2.950141 9.232060 -0.216803 33.454221 0.48973954E+03 0.11589181E+05 8.566056 7.080140 -0.412517 1.959082 0.997117 24.774653 66.231193 0.674324 0.383840 -1.111641 -0.004035 0.167466 -0.109652 0.200212 0.024243 -0.001573 0.087228 -0.102289 0.403650 -0.126031 -0.048696 0.174727 9.556781 5.771172 -0.514761 -0.731692 10.743745 3.833088 12.155427 0.000001 180 O 8.215037 1.899668 5.963985 -0.558133 27.784815 0.42027270E+03 0.94859454E+04 7.073944 6.209282 0.861044 2.321347 0.999271 26.961510 68.343014 0.788813 0.344019 -1.152885 -0.032608 0.022633 -0.010181 0.040978 0.102520 -0.002153 0.018774 -0.006005 0.120147 -0.123898 0.038152 0.085746 7.439106 4.565145 -0.186251 -0.331897 6.258843 1.713881 11.493329 0.000011 181 O -0.127964 1.328151 7.954785 -0.778279 48.453331 0.92106706E+03 0.25447166E+05 10.666799 9.594036 -0.283344 1.886311 0.997337 33.122221 94.730536 0.591582 0.374751 -1.121727 0.003991 0.064084 -0.024682 0.068789 0.024730 0.052160 -0.051579 0.004522 -0.184102 -0.108421 0.051766 0.056655 11.203220 10.494118 -3.595734 1.587809 13.170480 -0.865706 9.945062 0.000001 182 O -0.086352 2.989075 11.285966 -0.227659 35.646376 0.48870086E+03 0.11554400E+05 8.911703 7.025469 -0.311202 1.982123 0.998314 24.938364 66.562907 0.684011 0.378738 -1.115758 0.066561 0.145783 0.130842 0.206888 -0.077865 0.103969 -0.050135 0.036451 0.035278 -0.101479 -0.059253 0.160732 10.432109 11.173680 -4.166667 4.659318 10.038432 -2.712205 10.084215 -0.000003 183 O 1.878140 1.453033 13.792557 -0.695955 52.207072 0.73150073E+03 0.19013198E+05 11.175006 8.472405 0.038762 2.027819 0.995159 30.313398 83.155060 0.640377 0.367985 -1.130717 -0.077617 0.029901 -0.038195 0.091528 -0.009928 -0.021672 0.028326 0.086786 0.130975 -0.072376 0.008723 0.063653 13.566918 16.512144 -1.616107 8.972099 7.737824 -1.909931 16.450786 -0.000003 184 O 0.274608 0.649384 12.479773 -0.637194 36.085183 0.58056583E+03 0.14257245E+05 8.670712 7.511899 0.325546 2.137670 0.996760 28.853968 77.188198 0.684294 0.364485 -1.132289 0.033149 -0.021878 0.079343 0.088729 0.027242 -0.063031 0.052410 0.074308 -0.000776 -0.100886 0.015675 0.085211 9.274613 8.630030 2.693371 2.330308 9.574744 2.503122 9.619065 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000245 The total net atomic charge of the unit cell is -0.000006 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= 16492 The rms potential error without charges in kcal/mol is= 4.73153 The rms potential error with partial charges in kcal/mol is= 1.07290 The RRMSE value at monopole order= 0.22676 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.08694 The RRMSE value at monopole order with cloud penetration is= 0.22972 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.29853 The RRMSE value at dipole order= 0.06309 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29375 The RRMSE value at dipole order with cloud penetration= 0.06208 ****************************************************** 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.