64 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.163100 0.000000 0.000000 }, { -4.005767 8.241131 0.000000 }, { -2.578787 -4.120474 14.001517 }] Pr -2.290893 0.000090 13.736608 2.083733 Pr -2.290838 0.000047 7.265667 2.083687 Pr 4.869439 4.120567 0.264909 2.083729 Pr 4.869384 4.120610 6.735850 2.083682 H 3.285552 -3.485086 13.575871 0.139082 H 3.529980 -3.363951 12.038504 0.141055 H 1.295764 3.485263 13.575871 0.138357 H 1.051363 3.364108 12.038504 0.141486 H -0.724287 4.749412 7.426405 0.139071 H -0.726407 4.476641 8.963771 0.141053 H 1.299943 3.491816 7.426405 0.138371 H 1.302036 3.764607 8.963771 0.141481 H -0.707006 7.605743 0.425646 0.139082 H -0.951434 7.484608 1.963013 0.141055 H 1.282782 0.635394 0.425646 0.138357 H 1.527183 0.756549 1.963013 0.141486 H 3.302833 -0.628755 6.575112 0.139071 H 3.304953 -0.355984 5.037746 0.141053 H 1.278603 0.628841 6.575112 0.138371 H 1.276510 0.356050 5.037746 0.141481 C 4.838756 -2.271170 13.126982 0.712132 C 3.974283 -3.476849 12.895397 -0.315067 C -0.257432 2.271341 13.126982 0.714512 C 0.607045 3.477017 12.895397 -0.316015 C -1.137067 2.821815 7.875293 0.712177 C -0.430620 4.126387 8.106878 -0.315071 C 1.712714 5.419419 7.875293 0.714522 C 1.006264 4.114850 8.106878 -0.316025 C -2.260210 6.391827 0.874535 0.712132 C -1.395737 7.597506 1.106120 -0.315067 C 2.835978 1.849316 0.874535 0.714512 C 1.971501 0.643640 1.106120 -0.316016 C 3.715613 1.298842 6.126224 0.712177 C 3.009166 -0.005730 5.894639 -0.315071 C 0.865832 -1.298762 6.126224 0.714523 C 1.572282 0.005807 5.894639 -0.316025 C -1.631105 -0.412812 10.501138 0.521583 C -2.950626 0.412949 10.501138 0.524740 C 4.209651 4.533469 3.500379 0.521583 C 5.529172 3.707708 3.500379 0.524740 O -3.091065 -2.290621 12.885596 -0.618896 O -1.098736 -0.618668 11.613978 -0.605342 O 4.277050 -1.229241 13.541147 -0.755127 O -1.490707 2.290789 12.885596 -0.620697 O -3.483014 0.618820 11.613978 -0.606604 O 0.304267 1.229418 13.541147 -0.755770 O -0.580434 1.721131 8.116679 -0.618903 O -1.213209 -0.801636 9.388297 -0.605325 O -2.319709 2.871506 7.461128 -0.755125 O 5.161844 -1.721025 8.116679 -0.620688 O -3.368502 0.801759 9.388297 -0.606606 O 2.895364 5.369722 7.461128 -0.755775 O -3.493489 6.411278 1.115921 -0.618896 O 3.677282 4.739325 2.387539 -0.605342 O -1.698504 5.349898 0.460370 -0.755127 O 4.069253 1.829868 1.115921 -0.620697 O 6.061560 3.501837 2.387539 -0.606604 O 2.274279 2.891239 0.460370 -0.755770 O 3.158980 2.399526 5.884838 -0.618902 O 3.791755 4.922293 4.613220 -0.605326 O 4.898255 1.249151 6.540389 -0.755125 O -2.583298 5.841682 5.884838 -0.620688 O 5.947048 3.318898 4.613220 -0.606607 O -0.316818 -1.249065 6.540389 -0.755775 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 -2.290893 0.000090 13.736608 2.083733 141.797111 0.36343193E+04 0.12977665E+06 17.643521 16.050007 2.714612 2.479797 0.999597 87.992589 215.618000 0.645318 0.265802 -1.332880 -0.000694 -0.001046 -0.018864 0.018906 0.009202 0.000186 -0.000198 0.159549 0.012436 -0.082377 0.004145 0.078231 19.043565 21.671432 -0.469547 0.000216 18.199540 0.000015 17.259722 -0.000031 2 Pr -2.290838 0.000047 7.265667 2.083687 141.810933 0.36347730E+04 0.12979714E+06 17.644826 16.051160 2.714314 2.479686 0.999596 87.995393 215.629738 0.645285 0.265807 -1.332871 0.000635 0.001081 0.018851 0.018892 -0.057015 -0.000365 0.000148 -0.112962 0.012495 -0.082338 0.004165 0.078173 19.044992 19.233692 -1.655436 0.000006 20.640363 0.000108 17.260921 -0.000021 3 Pr 4.869439 4.120567 0.264909 2.083729 141.798073 0.36343508E+04 0.12977807E+06 17.643618 16.050092 2.714612 2.479797 0.999597 87.992684 215.618560 0.645316 0.265803 -1.332879 0.000694 0.001046 0.018863 0.018905 0.009202 0.000185 -0.000198 0.159549 0.012434 -0.082376 0.004145 0.078231 19.043670 21.671556 -0.469540 0.000215 18.199638 0.000015 17.259817 -0.000024 4 Pr 4.869384 4.120610 6.735850 2.083682 141.811969 0.36348065E+04 0.12979865E+06 17.644930 16.051250 2.714312 2.479685 0.999596 87.995495 215.630336 0.645282 0.265808 -1.332870 -0.000636 -0.001081 -0.018850 0.018892 -0.057015 -0.000365 0.000148 -0.112960 0.012496 -0.082337 0.004165 0.078172 19.045106 19.233805 -1.655447 0.000008 20.640490 0.000106 17.261024 -0.000027 5 H 3.285552 -3.485086 13.575871 0.139082 1.013962 0.76737343E+01 0.74787153E+02 1.684184 1.627213 -1.157527 2.330251 0.995876 3.558839 10.028273 0.485705 1.293937 -0.704777 -0.009652 -0.012554 0.025535 0.030047 0.000095 -0.001396 -0.003401 -0.001799 0.025377 -0.005324 -0.004175 0.009499 1.708443 1.875821 -0.012800 -0.470234 1.523523 0.049885 1.725983 0.000003 6 H 3.529980 -3.363951 12.038504 0.141055 1.000794 0.76780593E+01 0.73934594E+02 1.613016 1.586270 -0.638709 2.579091 0.999956 3.211953 8.645917 0.517578 1.228949 -0.722656 -0.004951 -0.010482 -0.023842 0.026510 -0.000851 0.003575 -0.000084 -0.008018 0.019116 -0.008152 0.000883 0.007269 1.616447 1.448772 -0.036882 0.256082 1.426553 -0.078758 1.974016 0.000003 7 H 1.295764 3.485263 13.575871 0.138357 1.018153 0.77158324E+01 0.75323583E+02 1.690944 1.633316 -1.229627 2.297452 0.995357 3.569996 10.078293 0.483915 1.296549 -0.704204 0.009857 0.012604 0.025660 0.030240 0.000098 0.001277 0.003260 -0.001691 0.025683 -0.005282 -0.004217 0.009499 1.715465 1.883971 -0.012905 0.473492 1.529357 -0.050298 1.733067 0.000003 8 H 1.051363 3.364108 12.038504 0.141486 0.999640 0.76677143E+01 0.73821613E+02 1.613092 1.586274 -0.641000 2.578983 0.999959 3.209676 8.643410 0.516972 1.230614 -0.722298 0.005120 0.010574 -0.023617 0.026378 -0.000746 -0.003504 0.000123 -0.008134 0.018994 -0.008138 0.000941 0.007197 1.616548 1.448534 -0.036899 -0.256096 1.426425 0.078877 1.974685 0.000003 9 H -0.724287 4.749412 7.426405 0.139071 1.013960 0.76736717E+01 0.74786165E+02 1.684162 1.627189 -1.157648 2.330199 0.995874 3.558824 10.028106 0.485718 1.293910 -0.704782 0.007069 0.014168 -0.025536 0.030047 0.000772 -0.002452 -0.002742 0.000948 0.025374 -0.005320 -0.004179 0.009500 1.708421 1.600884 -0.146414 0.250430 1.798395 -0.401116 1.725984 0.000003 10 H -0.726407 4.476641 8.963771 0.141053 1.000956 0.76797517E+01 0.73955731E+02 1.613263 1.586503 -0.638633 2.579128 0.999956 3.212239 8.647262 0.517506 1.229040 -0.722635 0.007277 0.009025 0.023845 0.026514 0.002638 -0.001646 0.003181 0.006305 0.019101 -0.008164 0.000897 0.007267 1.616697 1.460014 -0.031532 -0.182841 1.415727 0.195945 1.974350 0.000003 11 H 1.299943 3.491816 7.426405 0.138371 1.018156 0.77158662E+01 0.75324153E+02 1.690966 1.633334 -1.229701 2.297421 0.995353 3.569972 10.078310 0.483905 1.296572 -0.704200 -0.007023 -0.014371 -0.025659 0.030237 0.000729 0.002374 0.002572 0.000896 0.025685 -0.005286 -0.004213 0.009499 1.715488 1.607296 -0.147411 -0.252244 1.806078 0.403876 1.733091 0.000003 12 H 1.302036 3.764607 8.963771 0.141481 0.999713 0.76684728E+01 0.73831065E+02 1.613201 1.586378 -0.641014 2.578972 0.999959 3.209802 8.643999 0.516940 1.230654 -0.722289 -0.007276 -0.009227 0.023621 0.026383 0.002735 0.001637 -0.003093 0.006201 0.018993 -0.008135 0.000941 0.007193 1.616658 1.459760 -0.031487 0.182910 1.415380 -0.195869 1.974835 0.000003 13 H -0.707006 7.605743 0.425646 0.139082 1.013962 0.76737377E+01 0.74787205E+02 1.684185 1.627214 -1.157528 2.330251 0.995876 3.558841 10.028284 0.485705 1.293938 -0.704776 0.009651 0.012554 -0.025535 0.030047 0.000095 -0.001396 -0.003401 -0.001799 0.025377 -0.005324 -0.004175 0.009499 1.708444 1.875822 -0.012800 -0.470234 1.523525 0.049885 1.725985 0.000003 14 H -0.951434 7.484608 1.963013 0.141055 1.000797 0.76780920E+01 0.73935003E+02 1.613020 1.586274 -0.638710 2.579091 0.999956 3.211960 8.645947 0.517577 1.228950 -0.722655 0.004951 0.010482 0.023841 0.026510 -0.000851 0.003575 -0.000084 -0.008018 0.019116 -0.008152 0.000883 0.007269 1.616452 1.448776 -0.036882 0.256083 1.426557 -0.078758 1.974022 0.000003 15 H 1.282782 0.635394 0.425646 0.138357 1.018153 0.77158365E+01 0.75323640E+02 1.690945 1.633317 -1.229628 2.297451 0.995357 3.569998 10.078303 0.483915 1.296550 -0.704204 -0.009857 -0.012604 -0.025660 0.030240 0.000098 0.001277 0.003260 -0.001691 0.025683 -0.005282 -0.004217 0.009499 1.715466 1.883972 -0.012905 0.473492 1.529357 -0.050298 1.733068 0.000003 16 H 1.527183 0.756549 1.963013 0.141486 0.999642 0.76677414E+01 0.73821945E+02 1.613095 1.586277 -0.641000 2.578983 0.999959 3.209682 8.643432 0.516971 1.230614 -0.722298 -0.005120 -0.010574 0.023617 0.026378 -0.000746 -0.003504 0.000123 -0.008134 0.018994 -0.008138 0.000941 0.007197 1.616551 1.448537 -0.036899 -0.256097 1.426428 0.078877 1.974689 0.000003 17 H 3.302833 -0.628755 6.575112 0.139071 1.013960 0.76736732E+01 0.74786188E+02 1.684162 1.627190 -1.157648 2.330198 0.995874 3.558825 10.028112 0.485717 1.293911 -0.704782 -0.007069 -0.014168 0.025536 0.030047 0.000772 -0.002452 -0.002742 0.000948 0.025374 -0.005320 -0.004179 0.009500 1.708421 1.600884 -0.146415 0.250430 1.798396 -0.401116 1.725985 0.000003 18 H 3.304953 -0.355984 5.037746 0.141053 1.000957 0.76797587E+01 0.73955817E+02 1.613264 1.586504 -0.638632 2.579128 0.999956 3.212241 8.647269 0.517506 1.229040 -0.722635 -0.007277 -0.009025 -0.023845 0.026514 0.002638 -0.001646 0.003181 0.006305 0.019101 -0.008164 0.000897 0.007267 1.616698 1.460014 -0.031532 -0.182841 1.415728 0.195945 1.974351 0.000003 19 H 1.278603 0.628841 6.575112 0.138371 1.018155 0.77158612E+01 0.75324095E+02 1.690966 1.633334 -1.229702 2.297420 0.995353 3.569971 10.078308 0.483905 1.296572 -0.704199 0.007023 0.014371 0.025660 0.030237 0.000729 0.002374 0.002572 0.000896 0.025686 -0.005286 -0.004213 0.009499 1.715488 1.607296 -0.147411 -0.252244 1.806078 0.403876 1.733090 0.000003 20 H 1.276510 0.356050 5.037746 0.141481 0.999714 0.76684862E+01 0.73831227E+02 1.613203 1.586379 -0.641014 2.578972 0.999959 3.209805 8.644009 0.516940 1.230653 -0.722290 0.007276 0.009227 -0.023621 0.026383 0.002735 0.001637 -0.003093 0.006201 0.018993 -0.008135 0.000941 0.007193 1.616660 1.459761 -0.031487 0.182910 1.415381 -0.195869 1.974836 0.000003 21 C 4.838756 -2.271170 13.126982 0.712132 20.287967 0.21890087E+03 0.43891438E+04 6.924168 5.296253 0.032196 2.090161 0.999511 20.778842 57.443995 0.635700 0.480531 -1.014139 0.014708 0.032818 0.003466 0.036130 -0.025688 0.006934 -0.054180 -0.043551 0.334668 -0.091117 -0.039439 0.130555 7.907852 8.664689 1.079692 -0.935124 10.621256 1.541630 4.437611 0.000004 22 C 3.974283 -3.476849 12.895397 -0.315067 29.507219 0.42393370E+03 0.99248909E+04 8.311567 6.779774 -0.091593 1.960067 0.998644 29.823671 86.147037 0.643450 0.406597 -1.068327 0.073561 -0.110529 0.006362 0.132922 -0.015987 -0.003588 -0.004305 -0.038210 0.106586 -0.042975 0.006874 0.036101 9.439360 7.347529 0.941302 -0.100910 14.707141 0.669112 6.263410 0.000000 23 C -0.257432 2.271341 13.126982 0.714512 20.228067 0.21814479E+03 0.43702583E+04 6.912895 5.288687 0.025491 2.088940 0.999538 20.737566 57.307876 0.635860 0.480820 -1.013974 -0.015980 -0.033640 0.003317 0.037390 -0.024490 -0.006595 0.054462 -0.044593 0.328665 -0.089509 -0.039503 0.129012 7.894383 8.651879 1.079192 0.933427 10.600415 -1.537660 4.430855 0.000004 24 C 0.607045 3.477017 12.895397 -0.316015 29.484506 0.42356968E+03 0.99129311E+04 8.299763 6.770437 -0.065053 1.968394 0.998558 29.812993 86.064168 0.644895 0.405826 -1.068974 -0.072879 0.109705 0.007250 0.131906 -0.016053 0.004875 0.004813 -0.037646 0.108780 -0.043359 0.006348 0.037011 9.425209 7.339087 0.939336 0.103986 14.677963 -0.668187 6.258577 0.000000 25 C -1.137067 2.821815 7.875293 0.712177 20.287347 0.21889294E+03 0.43889531E+04 6.924090 5.296206 0.032130 2.090144 0.999511 20.778489 57.443151 0.635693 0.480540 -1.014133 -0.023082 -0.027570 -0.003486 0.036125 0.001243 -0.051747 -0.017458 0.067323 0.334618 -0.091120 -0.039415 0.130535 7.907748 9.398132 1.436255 1.795319 9.887536 -0.167055 4.437577 0.000004 26 C -0.430620 4.126387 8.106878 -0.315071 29.506152 0.42391662E+03 0.99243555E+04 8.311164 6.779476 -0.091596 1.960066 0.998643 29.823186 86.144047 0.643489 0.406577 -1.068343 0.131555 -0.017808 -0.006358 0.132907 0.005096 -0.002320 -0.005125 0.048722 0.106517 -0.042942 0.006859 0.036083 9.438858 12.559641 3.474790 0.645813 9.493671 0.201795 6.263264 -0.000000 27 C 1.712714 5.419419 7.875293 0.714522 20.228165 0.21814697E+03 0.43703087E+04 6.912909 5.288713 0.025328 2.088885 0.999539 20.737496 57.307557 0.635859 0.480819 -1.013975 0.023271 0.029076 -0.003330 0.037390 0.002407 0.051876 0.017862 0.066071 0.328628 -0.089503 -0.039503 0.129006 7.894388 9.379426 1.432781 -1.791006 9.872897 0.167273 4.430841 0.000004 28 C 1.006264 4.114850 8.106878 -0.316025 29.483916 0.42356085E+03 0.99126456E+04 8.299511 6.770256 -0.064970 1.968419 0.998558 29.812706 86.062220 0.644921 0.405813 -1.068986 -0.130542 0.017602 -0.007231 0.131922 0.004875 0.002235 0.006477 0.048507 0.108780 -0.043356 0.006341 0.037015 9.424888 12.536318 3.465512 -0.646434 9.479884 -0.198597 6.258461 0.000000 29 C -2.260210 6.391827 0.874535 0.712132 20.287967 0.21890086E+03 0.43891439E+04 6.924170 5.296254 0.032194 2.090160 0.999511 20.778845 57.444021 0.635700 0.480531 -1.014139 -0.014708 -0.032818 -0.003466 0.036130 -0.025688 0.006934 -0.054180 -0.043551 0.334669 -0.091117 -0.039439 0.130556 7.907855 8.664692 1.079695 -0.935123 10.621261 1.541630 4.437612 0.000004 30 C -1.395737 7.597506 1.106120 -0.315067 29.507237 0.42393397E+03 0.99248999E+04 8.311572 6.779777 -0.091596 1.960066 0.998644 29.823692 86.147142 0.643449 0.406597 -1.068326 -0.073561 0.110529 -0.006362 0.132922 -0.015987 -0.003588 -0.004304 -0.038211 0.106588 -0.042976 0.006874 0.036102 9.439367 7.347533 0.941303 -0.100909 14.707154 0.669113 6.263415 -0.000000 31 C 2.835978 1.849316 0.874535 0.714512 20.228062 0.21814473E+03 0.43702570E+04 6.912895 5.288686 0.025490 2.088940 0.999538 20.737565 57.307880 0.635860 0.480820 -1.013974 0.015980 0.033640 -0.003318 0.037390 -0.024490 -0.006595 0.054462 -0.044593 0.328666 -0.089509 -0.039503 0.129012 7.894383 8.651879 1.079194 0.933426 10.600417 -1.537660 4.430854 0.000004 32 C 1.971501 0.643640 1.106120 -0.316016 29.484521 0.42356988E+03 0.99129380E+04 8.299768 6.770440 -0.065056 1.968393 0.998558 29.813010 86.064252 0.644895 0.405826 -1.068974 0.072879 -0.109705 -0.007251 0.131906 -0.016053 0.004875 0.004813 -0.037647 0.108782 -0.043359 0.006348 0.037011 9.425216 7.339091 0.939336 0.103986 14.677976 -0.668188 6.258581 0.000000 33 C 3.715613 1.298842 6.126224 0.712177 20.287346 0.21889294E+03 0.43889529E+04 6.924090 5.296206 0.032131 2.090145 0.999511 20.778489 57.443153 0.635693 0.480540 -1.014132 0.023082 0.027570 0.003487 0.036125 0.001243 -0.051747 -0.017458 0.067322 0.334618 -0.091120 -0.039415 0.130535 7.907748 9.398131 1.436257 1.795319 9.887538 -0.167055 4.437577 0.000004 34 C 3.009166 -0.005730 5.894639 -0.315071 29.506146 0.42391649E+03 0.99243522E+04 8.311164 6.779476 -0.091597 1.960066 0.998643 29.823184 86.144053 0.643489 0.406577 -1.068343 -0.131555 0.017808 0.006358 0.132907 0.005096 -0.002321 -0.005125 0.048722 0.106517 -0.042943 0.006859 0.036083 9.438859 12.559641 3.474790 0.645813 9.493672 0.201795 6.263264 0.000000 35 C 0.865832 -1.298762 6.126224 0.714523 20.228160 0.21814691E+03 0.43703073E+04 6.912908 5.288712 0.025329 2.088885 0.999539 20.737492 57.307545 0.635859 0.480820 -1.013975 -0.023271 -0.029076 0.003330 0.037390 0.002407 0.051876 0.017862 0.066071 0.328628 -0.089503 -0.039503 0.129006 7.894387 9.379424 1.432782 -1.791006 9.872896 0.167272 4.430840 0.000004 36 C 1.572282 0.005807 5.894639 -0.316025 29.483929 0.42356108E+03 0.99126524E+04 8.299514 6.770259 -0.064971 1.968418 0.998558 29.812717 86.062267 0.644921 0.405813 -1.068986 0.130542 -0.017602 0.007231 0.131922 0.004875 0.002235 0.006477 0.048507 0.108781 -0.043356 0.006341 0.037015 9.424892 12.536323 3.465514 -0.646434 9.479888 -0.198597 6.258463 0.000000 37 C -1.631105 -0.412812 10.501138 0.521583 23.358707 0.27051409E+03 0.57115086E+04 7.429336 5.818067 0.001166 2.050526 0.999254 23.185732 65.499660 0.618225 0.469244 -1.021492 0.126735 -0.079328 0.000009 0.149515 0.112281 -0.013190 -0.021096 -0.109165 -0.283994 -0.096965 -0.077512 0.174477 8.271039 6.680020 -1.454330 0.367802 5.266216 0.587804 12.866881 0.000003 38 C -2.950626 0.412949 10.501138 0.524740 23.289134 0.26956187E+03 0.56866559E+04 7.417934 5.810054 -0.001949 2.050423 0.999370 23.140041 65.353336 0.618265 0.469606 -1.021248 -0.126898 0.079416 -0.000003 0.149700 0.111686 0.013336 0.021279 -0.108572 -0.284542 -0.097194 -0.076756 0.173950 8.257754 6.670768 -1.452142 -0.367261 5.259074 -0.586806 12.843421 0.000004 39 C 4.209651 4.533469 3.500379 0.521583 23.358701 0.27051401E+03 0.57115067E+04 7.429337 5.818068 0.001165 2.050526 0.999254 23.185732 65.499675 0.618224 0.469244 -1.021492 -0.126735 0.079328 -0.000009 0.149515 0.112281 -0.013190 -0.021096 -0.109165 -0.283994 -0.096965 -0.077513 0.174477 8.271039 6.680020 -1.454330 0.367802 5.266216 0.587804 12.866882 0.000003 40 C 5.529172 3.707708 3.500379 0.524740 23.289141 0.26956198E+03 0.56866587E+04 7.417935 5.810056 -0.001951 2.050422 0.999370 23.140045 65.353350 0.618265 0.469606 -1.021248 0.126898 -0.079416 0.000003 0.149700 0.111686 0.013337 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-0.755770 50.780012 0.76047254E+03 0.19963044E+05 10.928805 8.609726 -0.009474 1.992113 0.997309 31.546990 87.024822 0.638317 0.365533 -1.132386 -0.042496 0.043230 -0.007009 0.061023 -0.037932 0.007005 0.009036 -0.116969 0.228177 -0.108207 0.030710 0.077497 12.632746 11.495082 -4.209458 3.412779 17.350595 -4.550974 9.052562 0.000002 47 O -0.580434 1.721131 8.116679 -0.618903 31.749473 0.50732025E+03 0.11967328E+05 7.788271 6.863210 0.789470 2.299983 0.997915 27.603046 70.849066 0.745740 0.348180 -1.152797 0.034153 0.029498 0.054733 0.070939 -0.058585 -0.034876 -0.032864 -0.073089 0.092595 -0.100955 0.038875 0.062080 8.283791 7.123044 -1.362688 0.242284 12.146953 -1.301841 5.581375 0.000000 48 O -1.213209 -0.801636 9.388297 -0.605325 39.097469 0.59287011E+03 0.14644322E+05 9.196043 7.616274 0.200388 2.084038 0.997809 29.200709 78.489851 0.675833 0.366908 -1.129768 0.038809 -0.010545 0.089113 0.097767 0.097305 -0.033585 0.014350 -0.065586 0.108861 -0.128549 0.042564 0.085985 10.253972 6.896535 -0.738474 -2.225144 7.198335 2.446808 16.667047 0.000002 49 O -2.319709 2.871506 7.461128 -0.755125 50.711805 0.75906868E+03 0.19916509E+05 10.918496 8.600875 -0.012644 1.991550 0.997230 31.524841 86.935730 0.638761 0.365456 -1.132472 0.057105 -0.019369 0.007094 0.060716 0.022451 -0.004695 -0.011069 0.131630 0.229427 -0.108335 0.030414 0.077921 12.621453 19.527008 -0.297958 5.580531 9.293060 -1.078216 9.044290 0.000001 50 O 5.161844 -1.721025 8.116679 -0.620688 31.782256 0.50801857E+03 0.11987646E+05 7.792347 6.866725 0.788118 2.299157 0.997895 27.625882 70.913710 0.745763 0.348057 -1.152925 -0.035584 -0.028975 0.055366 0.071911 -0.058452 0.035411 0.032614 -0.074239 0.095172 -0.101597 0.039600 0.061997 8.288294 7.127229 -1.362876 -0.242898 12.153573 1.302865 5.584079 0.000000 51 O -3.368502 0.801759 9.388297 -0.606606 39.122299 0.59343517E+03 0.14661335E+05 9.198300 7.618525 0.200566 2.083657 0.997738 29.217271 78.534930 0.675937 0.366775 -1.129904 -0.039140 0.010835 0.088424 0.097304 0.097315 0.033964 -0.013841 -0.065652 0.108025 -0.128455 0.042097 0.086358 10.256264 6.898717 -0.738901 2.225703 7.200338 -2.447373 16.669738 0.000002 52 O 2.895364 5.369722 7.461128 -0.755775 50.779840 0.76047209E+03 0.19963012E+05 10.928749 8.609704 -0.009257 1.992185 0.997313 31.546872 87.024204 0.638321 0.365531 -1.132388 -0.057436 0.019322 0.007004 0.061002 0.022572 0.005068 0.010240 0.131909 0.228208 -0.108212 0.030705 0.077507 12.632667 19.541575 -0.298383 -5.584936 9.303991 1.079883 9.052436 0.000001 53 O -3.493489 6.411278 1.115921 -0.618896 31.749970 0.50733084E+03 0.11967644E+05 7.788375 6.863301 0.789380 2.299956 0.997915 27.603160 70.849624 0.745732 0.348182 -1.152795 0.011598 0.043626 0.054740 0.070952 -0.007447 -0.014315 -0.045743 0.137283 0.092588 -0.100956 0.038871 0.062085 8.283906 12.258543 1.133501 -1.276776 7.011714 -0.351241 5.581462 0.000000 54 O 3.677282 4.739325 2.387539 -0.605342 39.097963 0.59287701E+03 0.14644539E+05 9.196108 7.616314 0.200525 2.084070 0.997810 29.200983 78.490769 0.675832 0.366907 -1.129768 -0.026470 0.030283 0.089134 0.097788 0.085895 0.027604 -0.023938 -0.112540 0.108808 -0.128551 0.042555 0.085996 10.254056 7.721353 -0.337536 3.173345 6.373541 -0.931567 16.667274 0.000003 55 O -1.698504 5.349898 0.460370 -0.755127 50.711632 0.75906594E+03 0.19916392E+05 10.918406 8.600799 -0.012785 1.991504 0.997229 31.525075 86.935901 0.638772 0.365451 -1.132478 -0.042402 0.042932 0.007095 0.060757 -0.037898 -0.007898 -0.009064 -0.116641 0.229386 -0.108342 0.030433 0.077909 12.621367 11.483095 -4.207853 -3.409269 17.336850 4.547602 9.044156 0.000001 56 O 4.069253 1.829868 1.115921 -0.620697 31.782924 0.50802986E+03 0.11987986E+05 7.792475 6.866814 0.788267 2.299201 0.997897 27.626097 70.914597 0.745756 0.348059 -1.152923 -0.010502 -0.044683 0.055364 0.071917 -0.006903 0.013857 0.046116 0.137786 0.095163 -0.101598 0.039592 0.062006 8.288443 12.264908 1.134322 1.278046 7.016248 0.351114 5.584174 0.000000 57 O 6.061560 3.501837 2.387539 -0.606604 39.123257 0.59345598E+03 0.14661997E+05 9.198524 7.618720 0.200689 2.083700 0.997738 29.217437 78.536112 0.675919 0.366781 -1.129898 0.026868 -0.030469 0.088413 0.097299 0.085927 -0.027284 0.024478 -0.112484 0.108122 -0.128456 0.042121 0.086334 10.256510 7.723988 -0.337912 -3.174250 6.375503 0.931932 16.670039 0.000002 58 O 2.274279 2.891239 0.460370 -0.755770 50.780083 0.76047391E+03 0.19963091E+05 10.928817 8.609736 -0.009476 1.992112 0.997309 31.547014 87.024927 0.638316 0.365533 -1.132385 0.042496 -0.043230 0.007009 0.061024 -0.037932 0.007005 0.009036 -0.116970 0.228177 -0.108207 0.030710 0.077497 12.632761 11.495095 -4.209460 3.412782 17.350616 -4.550979 9.052572 0.000002 59 O 3.158980 2.399526 5.884838 -0.618902 31.749467 0.50732014E+03 0.11967325E+05 7.788270 6.863209 0.789470 2.299983 0.997915 27.603042 70.849053 0.745740 0.348180 -1.152797 -0.034152 -0.029498 -0.054733 0.070938 -0.058584 -0.034876 -0.032864 -0.073090 0.092596 -0.100955 0.038875 0.062080 8.283789 7.123043 -1.362687 0.242284 12.146952 -1.301841 5.581373 0.000000 60 O 3.791755 4.922293 4.613220 -0.605326 39.097540 0.59287141E+03 0.14644363E+05 9.196056 7.616284 0.200384 2.084037 0.997809 29.200731 78.489950 0.675832 0.366908 -1.129768 -0.038808 0.010545 -0.089113 0.097767 0.097305 -0.033585 0.014350 -0.065587 0.108862 -0.128550 0.042565 0.085985 10.253988 6.896544 -0.738475 -2.225146 7.198344 2.446810 16.667075 0.000002 61 O 4.898255 1.249151 6.540389 -0.755125 50.711821 0.75906909E+03 0.19916523E+05 10.918500 8.600878 -0.012645 1.991550 0.997230 31.524849 86.935769 0.638761 0.365456 -1.132472 -0.057105 0.019369 -0.007093 0.060716 0.022451 -0.004695 -0.011069 0.131630 0.229427 -0.108335 0.030414 0.077921 12.621457 19.527011 -0.297956 5.580532 9.293066 -1.078215 9.044293 0.000002 62 O -2.583298 5.841682 5.884838 -0.620688 31.782230 0.50801807E+03 0.11987631E+05 7.792342 6.866721 0.788120 2.299157 0.997895 27.625872 70.913670 0.745763 0.348057 -1.152925 0.035584 0.028975 -0.055365 0.071911 -0.058452 0.035411 0.032614 -0.074239 0.095172 -0.101597 0.039600 0.061997 8.288288 7.127224 -1.362874 -0.242897 12.153564 1.302863 5.584075 0.000000 63 O 5.947048 3.318898 4.613220 -0.606607 39.122269 0.59343463E+03 0.14661319E+05 9.198294 7.618520 0.200568 2.083658 0.997738 29.217266 78.534901 0.675937 0.366775 -1.129904 0.039140 -0.010835 -0.088424 0.097304 0.097314 0.033964 -0.013841 -0.065651 0.108025 -0.128454 0.042097 0.086357 10.256257 6.898713 -0.738900 2.225700 7.200333 -2.447370 16.669725 0.000002 64 O -0.316818 -1.249065 6.540389 -0.755775 50.779840 0.76047226E+03 0.19963018E+05 10.928749 8.609705 -0.009256 1.992185 0.997313 31.546878 87.024224 0.638321 0.365531 -1.132388 0.057436 -0.019322 -0.007004 0.061002 0.022573 0.005069 0.010240 0.131909 0.228209 -0.108212 0.030705 0.077507 12.632667 19.541571 -0.298379 -5.584934 9.303994 1.079882 9.052435 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000024 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= 21200 The rms potential error without charges in kcal/mol is= 7.52118 The rms potential error with partial charges in kcal/mol is= 1.59176 The RRMSE value at monopole order= 0.21164 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.59269 The RRMSE value at monopole order with cloud penetration is= 0.21176 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.82746 The RRMSE value at dipole order= 0.11002 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.82250 The RRMSE value at dipole order with cloud penetration= 0.10936 ****************************************************** 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.