46 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.662700 0.000000 0.000000 }, { 0.000000 9.674000 0.000000 }, { -2.749657 -4.837051 9.153414 }] Pr 6.216201 2.317208 0.945182 2.051409 Pr 2.884851 7.356782 0.945182 2.051323 H 4.446009 1.586499 6.562998 0.107229 H 3.883057 0.993495 4.466866 0.116356 H 4.285064 -2.801621 5.435297 0.135101 H -1.937682 5.504467 6.969409 0.118263 H -0.527357 -3.469135 6.987716 0.126831 H 1.114659 -1.586573 6.562998 0.106702 H 0.551707 -0.993545 4.466866 0.117121 H 0.953714 2.801560 5.435297 0.134334 H 1.393668 4.169455 6.969409 0.117793 H 2.803993 3.469057 6.987716 0.127479 C -2.119637 -1.542074 6.947441 0.280065 C -2.090637 -0.251565 7.298932 -0.175434 C 4.373300 0.685851 6.341485 -0.080019 C 4.077335 0.343399 5.102113 -0.117286 C 4.060624 -0.951948 4.776251 0.038517 C 4.293874 -1.904842 5.678778 -0.265814 C -1.326488 -3.643270 7.507630 -0.188231 C -0.981885 -4.368827 8.747002 0.705051 C -1.777698 0.214715 8.648146 0.713053 C 3.764658 -1.385336 3.421546 0.629692 C 1.211713 1.541997 6.947441 0.279242 C 1.240713 0.251483 7.298932 -0.176516 C 1.041950 -0.685922 6.341485 -0.078183 C 0.745985 -0.343455 5.102113 -0.119071 C 0.729274 0.951895 4.776251 0.038254 C 0.962524 1.904779 5.678778 -0.263576 C 2.004862 3.643187 7.507630 -0.188893 C 2.349465 4.368730 8.747002 0.701599 C 1.553652 -0.214811 8.648146 0.711745 C 0.433308 1.385298 3.421546 0.632718 O -1.929800 -2.439827 7.890243 -0.232857 O -0.468255 4.246838 8.609701 -0.645541 O 1.546224 1.057365 0.626094 -0.628233 O 0.768665 4.274938 0.426549 -0.704061 O -1.340709 1.310778 8.772632 -0.676821 O 3.064406 -0.647206 2.729548 -0.663043 O 4.133876 7.231298 3.035272 -0.644039 O 1.401550 2.439739 7.890243 -0.231406 O 2.863095 -4.246934 8.609701 -0.643071 O 4.877574 8.616628 0.626094 -0.627055 O 4.100015 5.399057 0.426549 -0.703702 O 1.990641 -1.310876 8.772632 -0.676414 O -0.266944 0.647175 2.729548 -0.664750 O 0.802526 2.442668 3.035272 -0.645861 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 6.216201 2.317208 0.945182 2.051409 143.340876 0.34606178E+04 0.12197295E+06 17.707530 15.476293 2.731081 2.499881 0.999936 87.214247 211.769644 0.669553 0.259544 -1.341912 0.035916 0.001887 -0.003172 0.036105 0.033673 -0.028034 0.074488 0.117277 -0.172253 -0.128055 0.031151 0.096904 20.080334 16.537754 -2.490452 2.468143 21.198535 -7.331345 22.504712 0.000102 2 Pr 2.884851 7.356782 0.945182 2.051323 143.357320 0.34611477E+04 0.12199569E+06 17.708379 15.477083 2.737041 2.501601 0.999937 87.217278 211.777070 0.669564 0.259531 -1.341935 0.035275 -0.003045 -0.004791 0.035728 -0.035225 -0.028637 -0.073655 0.115597 -0.178020 -0.128199 0.030316 0.097883 20.081274 16.539720 2.490998 2.471949 21.201103 7.326393 22.502999 0.000103 3 H 4.446009 1.586499 6.562998 0.107229 0.985121 0.73261886E+01 0.70539245E+02 1.650415 1.595806 -0.820155 2.486706 0.999030 3.474833 9.715142 0.488023 1.303507 -0.703861 0.005287 0.035073 0.006312 0.036027 0.000946 -0.000548 -0.003338 -0.029819 0.003291 -0.015500 0.000311 0.015189 1.666395 1.447203 0.011281 0.027631 2.115575 0.253729 1.436408 -0.000002 4 H 3.883057 0.993495 4.466866 0.116356 1.082910 0.82468667E+01 0.81553467E+02 1.744321 1.685065 -0.919783 2.444869 0.998280 3.466087 9.728939 0.479708 1.291147 -0.707576 -0.009836 0.026182 -0.024317 0.037062 -0.002447 0.006964 -0.005902 -0.031405 0.003708 -0.018752 0.000813 0.017939 1.748461 1.552400 -0.130437 0.139450 1.750216 -0.364917 1.942767 0.000002 5 H 4.285064 -2.801621 5.435297 0.135101 1.000741 0.74994662E+01 0.72258858E+02 1.631094 1.585534 -1.154339 2.336272 0.997422 3.398784 9.347779 0.505700 1.257049 -0.713932 -0.001826 -0.028725 -0.011963 0.031170 0.002081 0.001590 0.002182 -0.020330 -0.011780 -0.008813 -0.003855 0.012668 1.624908 1.308339 -0.024131 0.071889 2.025709 0.029711 1.540675 -0.000009 6 H -1.937682 5.504467 6.969409 0.118263 1.093336 0.85878540E+01 0.85446811E+02 1.731840 1.692555 -1.003769 2.398824 0.997587 3.506096 9.742967 0.492111 1.250927 -0.716061 -0.024080 -0.016041 -0.018166 0.034164 -0.001394 0.008359 0.008315 -0.002985 -0.020815 -0.015092 0.004637 0.010454 1.742381 1.844106 0.317235 0.220061 1.845750 0.083514 1.537288 -0.000009 7 H -0.527357 -3.469135 6.987716 0.126831 0.993756 0.75633119E+01 0.73040370E+02 1.644936 1.606094 -0.768038 2.522026 0.999323 3.325297 9.160906 0.495900 1.278972 -0.710739 0.027596 0.007963 -0.015242 0.032516 0.000483 -0.007284 0.003892 -0.000837 -0.018316 -0.011137 0.003685 0.007452 1.653592 1.986353 0.102258 -0.289299 1.524451 -0.163686 1.449973 -0.000006 8 H 1.114659 -1.586573 6.562998 0.106702 0.986838 0.73444033E+01 0.70779711E+02 1.654436 1.599470 -0.819219 2.487413 0.999061 3.481083 9.746616 0.486549 1.306252 -0.703280 0.005704 -0.035183 0.006093 0.036159 -0.000432 -0.000410 0.003044 -0.029902 0.004003 -0.015632 0.000660 0.014972 1.670535 1.450376 -0.011326 0.027749 2.121611 -0.254785 1.439617 -0.000002 9 H 0.551707 -0.993545 4.466866 0.117121 1.080106 0.82212614E+01 0.81245718E+02 1.742273 1.683263 -0.923661 2.443335 0.998316 3.460977 9.714712 0.479565 1.292399 -0.707329 -0.008914 -0.025636 -0.024731 0.036719 0.002944 0.007163 0.005787 -0.031040 0.001289 -0.018468 0.000364 0.018104 1.746364 1.550786 0.130144 0.139163 1.748009 0.364021 1.940296 0.000002 10 H 0.953714 2.801560 5.435297 0.134334 1.000642 0.74951279E+01 0.72182041E+02 1.628550 1.583129 -1.137751 2.343094 0.997596 3.396992 9.330207 0.507191 1.253963 -0.714614 -0.001831 0.028594 -0.012189 0.031138 -0.001780 0.001800 -0.002250 -0.020302 -0.012750 -0.008780 -0.003990 0.012771 1.622374 1.306544 0.024092 0.071687 2.022359 -0.029623 1.538219 -0.000009 11 H 1.393668 4.169455 6.969409 0.117793 1.095312 0.86100980E+01 0.85740583E+02 1.735466 1.696017 -1.012469 2.395382 0.997519 3.510685 9.766179 0.490958 1.252805 -0.715651 -0.023792 0.016206 -0.018538 0.034240 0.001147 0.008387 -0.008103 -0.002755 -0.021258 -0.014977 0.004548 0.010429 1.746056 1.847911 -0.318075 0.220597 1.849890 -0.083697 1.540366 -0.000009 12 H 2.803993 3.469057 6.987716 0.127479 0.992887 0.75544149E+01 0.72927782E+02 1.643369 1.604641 -0.763468 2.524089 0.999373 3.323249 9.151457 0.496395 1.278163 -0.710902 0.027410 -0.007702 -0.014951 0.032159 -0.001152 -0.007329 -0.003918 -0.000828 -0.018291 -0.011333 0.004216 0.007117 1.652003 1.984278 -0.102167 -0.288719 1.523109 0.163390 1.448623 -0.000006 13 C -2.119637 -1.542074 6.947441 0.280065 26.958636 0.30552366E+03 0.66625374E+04 8.273574 6.198821 -0.190160 1.969515 0.999360 25.057339 72.385083 0.595534 0.471633 -1.018271 0.008508 -0.046305 0.035521 0.058977 -0.017991 0.014626 -0.030849 -0.016407 -0.032341 -0.031947 -0.013662 0.045609 9.722529 5.088724 -0.913877 1.604033 12.986763 -2.455954 11.092099 -0.000006 14 C -2.090637 -0.251565 7.298932 -0.175434 33.128448 0.45793576E+03 0.10958996E+05 9.348646 7.485112 -0.332360 1.889175 0.998126 29.508631 86.934534 0.557849 0.458800 -1.033778 -0.017730 0.025726 -0.037454 0.048775 0.006103 -0.007055 -0.016300 0.039218 -0.003036 -0.028759 0.003533 0.025226 10.463838 6.111174 0.245372 1.985820 12.483704 0.696351 12.796637 0.000000 15 C 4.373300 0.685851 6.341485 -0.080019 27.448455 0.40559118E+03 0.94728595E+04 8.125427 6.904815 -0.232977 1.908016 0.999059 29.366461 87.160267 0.594931 0.440805 -1.037925 0.011278 -0.026308 0.005095 0.029073 0.003697 -0.010948 -0.001199 0.004967 -0.066440 -0.025237 0.007023 0.018214 8.693753 5.808353 -0.072765 1.790785 8.660320 0.391835 11.612585 0.000004 16 C 4.077335 0.343399 5.102113 -0.117286 27.157788 0.40298455E+03 0.94030459E+04 8.078169 6.894323 -0.346817 1.876306 0.998010 29.480122 87.645457 0.593471 0.442309 -1.036355 0.002209 -0.010229 0.008345 0.013385 0.001161 -0.005679 -0.016370 0.015129 -0.046618 -0.026258 0.008356 0.017902 8.548717 5.681214 -0.043452 1.613308 8.303053 1.105670 11.661883 0.000004 17 C 4.060624 -0.951948 4.776251 0.038517 32.190866 0.38834439E+03 0.88927305E+04 8.991649 6.694262 -0.293180 1.934469 0.998808 26.329836 75.167527 0.618114 0.432733 -1.052033 0.016644 0.006701 0.047328 0.050615 -0.007199 -0.013407 -0.008630 0.038706 -0.063413 -0.029471 -0.004350 0.033821 10.670614 5.624303 -0.039074 2.687500 9.245025 1.000583 17.142513 -0.000000 18 C 4.293874 -1.904842 5.678778 -0.265814 32.852712 0.45353271E+03 0.10841004E+05 8.980198 7.184250 -0.076758 1.942805 0.998804 30.915644 91.399711 0.600426 0.426762 -1.051340 -0.008619 0.004348 -0.030308 0.031808 0.012720 -0.016782 -0.000506 0.016379 -0.107307 -0.040176 0.003971 0.036205 9.968086 5.495549 -0.685972 2.389587 9.442184 -2.266855 14.966524 -0.000012 19 C -1.326488 -3.643270 7.507630 -0.188231 27.246931 0.38264598E+03 0.87488640E+04 7.910275 6.453701 0.028355 2.003636 0.999394 28.745204 82.583019 0.656296 0.408180 -1.065197 -0.036998 0.098058 0.001897 0.104823 -0.027573 0.000903 0.042583 -0.049999 -0.175338 -0.073990 -0.003693 0.077682 9.109888 7.710184 -2.027599 0.954240 12.032462 -3.200569 7.587017 -0.000014 20 C -0.981885 -4.368827 8.747002 0.705051 18.829507 0.19221790E+03 0.37608306E+04 6.672693 5.029586 -0.016956 2.081332 0.999175 20.755905 58.181082 0.634329 0.493517 -0.999382 0.032214 -0.027741 0.038014 0.057030 0.076637 0.004130 0.000631 0.098977 -0.135378 -0.068750 -0.045137 0.113887 7.735680 6.058839 -3.529233 0.190909 9.960950 -0.718469 7.187251 -0.000006 21 C -1.777698 0.214715 8.648146 0.713053 18.078618 0.19728827E+03 0.39129033E+04 6.614685 5.190505 -0.465538 1.932033 0.998570 21.502706 62.108545 0.603058 0.512093 -0.983192 0.011138 0.028683 0.055814 0.063733 -0.081219 -0.013956 -0.011553 0.104420 -0.183208 -0.080645 -0.046683 0.127328 7.340952 5.367297 2.460708 0.475712 8.761529 0.250036 7.894031 -0.000002 22 C 3.764658 -1.385336 3.421546 0.629692 20.368865 0.21300649E+03 0.42722172E+04 7.038678 5.260684 -0.287291 1.977261 0.999099 21.826461 61.768928 0.626791 0.487218 -1.003472 0.021562 0.002425 -0.051884 0.056238 0.044900 -0.065641 -0.052336 0.066735 -0.162681 -0.096286 -0.025543 0.121828 8.242998 5.312680 -0.926174 1.973971 6.500470 2.003339 12.915845 -0.000003 23 C 1.211713 1.541997 6.947441 0.279242 26.959574 0.30558238E+03 0.66631563E+04 8.269549 6.196439 -0.192822 1.969035 0.999352 25.047821 72.319183 0.596166 0.471181 -1.018666 0.006695 0.045722 0.035961 0.058553 0.017795 0.015007 0.031408 -0.015847 -0.033125 -0.032755 -0.013252 0.046007 9.717397 5.086041 0.913064 1.602263 12.982100 2.455376 11.084051 -0.000006 24 C 1.240713 0.251483 7.298932 -0.176516 33.174096 0.45879196E+03 0.10981997E+05 9.345091 7.482952 -0.331404 1.889028 0.998223 29.515571 86.897254 0.559087 0.457679 -1.034657 -0.016267 -0.025863 -0.037000 0.047985 -0.005440 -0.006762 0.015610 0.040735 -0.002074 -0.028761 0.003714 0.025047 10.459237 6.108888 -0.245221 1.984680 12.478850 -0.694427 12.789972 0.000000 25 C 1.041950 -0.685922 6.341485 -0.078183 27.424345 0.40511137E+03 0.94593583E+04 8.121620 6.901130 -0.238098 1.906522 0.999071 29.354174 87.128419 0.595006 0.440856 -1.037840 0.011522 0.025846 0.005503 0.028828 -0.002432 -0.012265 0.001340 0.001951 -0.061912 -0.024811 0.008306 0.016506 8.689762 5.804954 0.072189 1.789408 8.659603 -0.393527 11.604730 0.000004 26 C 0.745985 -0.343455 5.102113 -0.119071 27.179983 0.40345603E+03 0.94168860E+04 8.083367 6.899027 -0.351313 1.875250 0.998002 29.494958 87.705423 0.593177 0.442396 -1.036295 0.001403 0.010540 0.009133 0.014017 0.001032 -0.005930 0.015919 0.016286 -0.047489 -0.026490 0.009051 0.017439 8.554276 5.685270 0.042621 1.614398 8.307457 -1.109810 11.670102 0.000004 27 C 0.729274 0.951895 4.776251 0.038254 32.196390 0.38850255E+03 0.88969638E+04 8.991341 6.694516 -0.286241 1.936408 0.998853 26.333149 75.171458 0.618276 0.432589 -1.052155 0.017288 -0.007800 0.047406 0.051059 0.009994 -0.012426 0.008030 0.037186 -0.060567 -0.028564 -0.004645 0.033209 10.669698 5.624268 0.038945 2.687054 9.244659 -1.001437 17.140166 0.000000 28 C 0.962524 1.904779 5.678778 -0.263576 32.798254 0.45264485E+03 0.10815067E+05 8.975311 7.181429 -0.085317 1.940786 0.998821 30.877604 91.283502 0.599983 0.427263 -1.050975 -0.009468 -0.003826 -0.030349 0.032021 -0.011203 -0.014163 0.000745 0.015689 -0.110769 -0.040004 0.005495 0.034509 9.961732 5.492648 0.685721 2.387021 9.438018 2.266153 14.954531 -0.000012 29 C 2.004862 3.643187 7.507630 -0.188893 27.281147 0.38329616E+03 0.87681992E+04 7.919314 6.461354 0.030519 2.003668 0.999430 28.773857 82.709485 0.655520 0.408455 -1.064927 -0.038290 -0.096817 0.002644 0.104147 0.027860 0.002046 -0.041768 -0.049146 -0.172485 -0.073078 -0.003496 0.076573 9.119933 7.718080 2.029044 0.955822 12.045960 3.203545 7.595759 -0.000014 30 C 2.349465 4.368730 8.747002 0.701599 18.826684 0.19220045E+03 0.37597138E+04 6.667499 5.026331 -0.023382 2.079478 0.999169 20.746887 58.114960 0.635224 0.492923 -0.999866 0.031342 0.026426 0.036502 0.054892 -0.076546 0.003390 -0.000697 0.100004 -0.141358 -0.067918 -0.047139 0.115057 7.728993 6.054447 3.525799 0.190842 9.950986 0.716877 7.181546 -0.000005 31 C 1.553652 -0.214811 8.648146 0.711745 18.073814 0.19722986E+03 0.39114471E+04 6.613752 5.190117 -0.461550 1.933367 0.998527 21.499490 62.096468 0.603015 0.512169 -0.983158 0.012994 -0.028836 0.055986 0.064303 0.081018 -0.012755 0.011374 0.105567 -0.181623 -0.079894 -0.047251 0.127146 7.339609 5.366694 -2.460106 0.475336 8.759239 -0.248683 7.892894 -0.000002 32 C 0.433308 1.385298 3.421546 0.632718 20.316502 0.21237570E+03 0.42566731E+04 7.029933 5.255045 -0.292044 1.976549 0.999090 21.790998 61.660140 0.626702 0.487618 -1.003204 0.020923 -0.000969 -0.052245 0.056287 -0.043816 -0.065925 0.050808 0.066325 -0.167239 -0.096641 -0.024297 0.120939 8.231884 5.306530 0.925338 1.970119 6.494014 -2.000935 12.895107 -0.000004 33 O -1.929800 -2.439827 7.890243 -0.232857 37.605528 0.45039104E+03 0.10427120E+05 9.193303 6.681904 -0.293027 1.988906 0.998713 24.482054 64.532352 0.711688 0.371742 -1.121658 0.071249 -0.060547 -0.164623 0.189322 -0.073730 0.007864 -0.016994 -0.152405 -0.170946 -0.077586 -0.058747 0.136333 11.470093 6.745055 -3.420427 0.784380 18.335046 -5.611953 9.330178 -0.000007 34 O -0.468255 4.246838 8.609701 -0.645541 44.150536 0.59332108E+03 0.14629762E+05 9.966079 7.616997 0.143675 2.098148 0.995596 28.134204 75.078237 0.677407 0.366698 -1.132129 -0.000155 0.052627 -0.024450 0.058030 0.021620 -0.013746 0.012176 0.040083 -0.159894 -0.058778 0.002082 0.056696 11.831468 11.243507 -7.059516 -0.373938 17.992223 0.396671 6.258674 -0.000008 35 O 1.546224 1.057365 0.626094 -0.628233 36.898747 0.59924946E+03 0.14840687E+05 8.877012 7.699680 0.137193 2.087330 0.996208 28.515464 76.733655 0.666639 0.370996 -1.126709 0.072013 -0.019888 0.018410 0.076944 0.046563 -0.021899 0.044641 0.061621 0.029291 -0.086398 0.035270 0.051128 9.529799 7.846993 -2.246449 -1.557042 8.221855 1.752706 12.520549 0.000003 36 O 0.768665 4.274938 0.426549 -0.704061 41.566240 0.68326037E+03 0.17533604E+05 9.629223 8.237195 0.011930 2.010551 0.996727 30.638029 84.680932 0.640940 0.372395 -1.122558 0.050376 0.042968 -0.035483 0.075120 -0.051226 -0.028046 -0.071841 0.067841 -0.185230 -0.124525 0.031412 0.093113 10.374989 7.650739 2.532696 -1.773502 12.182086 -4.621300 11.292141 -0.000009 37 O -1.340709 1.310778 8.772632 -0.676821 43.278636 0.62503918E+03 0.15656929E+05 9.865175 7.831409 0.134230 2.069981 0.997330 29.295435 79.509108 0.664512 0.367963 -1.128041 -0.053695 -0.049670 -0.050701 0.088999 -0.021651 -0.003217 -0.006387 0.062917 -0.226887 -0.076294 0.000281 0.076013 11.375317 10.281415 5.563394 1.741308 16.456241 3.212755 7.388295 0.000005 38 O 3.064406 -0.647206 2.729548 -0.663043 38.670979 0.63565578E+03 0.15934521E+05 9.099471 7.849424 0.313754 2.127823 0.995665 29.202870 78.390895 0.672209 0.363484 -1.135444 0.043802 0.056438 0.046100 0.085024 -0.020366 -0.002555 -0.056259 0.061205 -0.109209 -0.083603 0.025226 0.058377 9.986183 8.990179 -2.215140 3.200008 7.221899 -1.142086 13.746470 0.000010 39 O 4.133876 7.231298 3.035272 -0.644039 32.863670 0.50601068E+03 0.12017133E+05 8.119537 6.963103 0.377964 2.154062 0.997388 28.392125 74.905382 0.717774 0.359317 -1.135345 0.055647 0.048216 0.036297 0.082090 0.020550 -0.064396 0.007636 0.015830 -0.075324 -0.074808 0.006329 0.068479 8.714477 5.674633 -1.245058 -0.287154 9.585900 3.659396 10.882899 -0.000014 40 O 1.401550 2.439739 7.890243 -0.231406 37.528030 0.44936310E+03 0.10396257E+05 9.177717 6.671975 -0.287783 1.990650 0.998688 24.454398 64.414808 0.712662 0.371486 -1.121973 0.071969 0.060529 -0.165069 0.189977 0.073733 0.006714 0.017024 -0.151501 -0.172075 -0.077033 -0.059087 0.136120 11.449092 6.733234 3.411794 0.781774 18.301558 5.599026 9.312484 -0.000007 41 O 2.863095 -4.246934 8.609701 -0.643071 43.977223 0.59053318E+03 0.14541895E+05 9.936157 7.595865 0.156920 2.102940 0.995603 28.077486 74.844226 0.678872 0.366388 -1.132524 -0.001401 -0.054336 -0.024086 0.059452 -0.019871 -0.013942 -0.012641 0.038304 -0.164083 -0.060112 0.004574 0.055538 11.794067 11.208201 7.034345 -0.373320 17.932631 -0.396822 6.241368 -0.000008 42 O 4.877574 8.616628 0.626094 -0.627055 36.946572 0.60031954E+03 0.14874783E+05 8.887245 7.709002 0.140097 2.087695 0.996131 28.532299 76.814807 0.665875 0.371232 -1.126457 0.073007 0.021535 0.017689 0.078146 -0.046297 -0.023113 -0.046012 0.060645 0.027295 -0.087360 0.036433 0.050927 9.540631 7.857026 2.248486 -1.557081 8.229005 -1.753092 12.535862 0.000004 43 O 4.100015 5.399057 0.426549 -0.703702 41.553626 0.68297301E+03 0.17524201E+05 9.626892 8.235057 0.013476 2.011081 0.996779 30.633742 84.661248 0.641077 0.372358 -1.122598 0.050253 -0.043694 -0.037092 0.076226 0.052031 -0.027491 0.072602 0.067749 -0.179799 -0.124498 0.031415 0.093083 10.372652 7.648962 -2.532215 -1.773035 12.179903 4.621258 11.289091 -0.000010 44 O 1.990641 -1.310876 8.772632 -0.676414 43.285111 0.62520230E+03 0.15662545E+05 9.867197 7.833699 0.131041 2.068864 0.997315 29.295526 79.521689 0.664232 0.368082 -1.127913 -0.055434 0.050574 -0.050259 0.090314 0.019793 -0.002916 0.006631 0.063548 -0.228815 -0.076941 0.001365 0.075577 11.376967 10.284826 -5.564211 1.741613 16.456209 -3.212245 7.389868 0.000005 45 O -0.266944 0.647175 2.729548 -0.664750 38.745900 0.63723941E+03 0.15984147E+05 9.110613 7.858657 0.312542 2.126967 0.995578 29.235128 78.501678 0.671883 0.363434 -1.135483 0.042976 -0.057940 0.044698 0.084864 0.019681 -0.002613 0.055852 0.061668 -0.111680 -0.083524 0.025284 0.058240 9.998883 9.000742 2.217941 3.203486 7.230590 1.141407 13.765316 0.000009 46 O 0.802526 2.442668 3.035272 -0.645861 32.878387 0.50631988E+03 0.12025935E+05 8.120522 6.963889 0.376647 2.153353 0.997386 28.404677 74.935369 0.717963 0.359178 -1.135490 0.056529 -0.047529 0.036117 0.082213 -0.020710 -0.064652 -0.007052 0.013842 -0.075542 -0.075197 0.006922 0.068275 8.715532 5.675494 1.245754 -0.287242 9.588080 -3.659734 10.883023 -0.000014 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000049 The total net atomic charge of the unit cell is 0.000000 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= 5485 The rms potential error without charges in kcal/mol is= 6.36248 The rms potential error with partial charges in kcal/mol is= 1.44254 The RRMSE value at monopole order= 0.22673 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.46023 The RRMSE value at monopole order with cloud penetration is= 0.22951 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.48076 The RRMSE value at dipole order= 0.07556 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.47437 The RRMSE value at dipole order with cloud penetration= 0.07456 ****************************************************** 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.