74 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.744700 0.000000 0.000000 }, { 1.274407 10.113522 0.000000 }, { 2.049256 1.709445 11.849615 }] Pr 6.882177 1.056580 6.623698 2.094561 Pr 4.186186 10.766387 5.225917 2.094561 H 2.728863 6.695732 5.395130 0.108171 H 2.022386 5.545560 4.594096 0.095240 H 7.741796 8.262035 2.827318 0.125274 H 1.405213 7.594643 2.961219 0.136077 H 10.290595 10.024712 10.475060 0.101529 H 4.088643 9.780878 10.593556 0.094291 H 7.873483 7.056808 0.551007 0.093598 H 1.659649 6.745526 0.657654 0.092618 H 8.353622 9.361612 0.936120 0.094265 H 2.117350 8.986474 1.139933 0.096584 H 5.005884 5.263241 5.020682 0.139221 H 4.095249 4.234844 4.257567 0.142010 H 3.619089 5.186268 6.891736 0.091519 H 2.782640 4.015900 6.273186 0.090166 H 3.726643 7.470347 10.210813 0.094561 H 9.943571 7.760561 10.021219 0.095964 H 3.432270 7.522830 7.980716 0.145818 H 4.145909 8.873330 8.319615 0.139549 H 8.339500 5.127235 6.454485 0.108171 H 9.045977 6.277407 7.255519 0.095240 H 3.326567 3.560932 9.022297 0.125274 H 1.918450 4.228324 8.888396 0.136077 H 0.777768 1.798255 1.374555 0.101529 H 6.979720 2.042089 1.256059 0.094291 H 3.194880 4.766159 11.298608 0.093598 H 9.408714 5.077441 11.191961 0.092618 H 2.714741 2.461355 10.913495 0.094266 H 8.951013 2.836493 10.709682 0.096584 H 6.062479 6.559726 6.828933 0.139220 H 6.973114 7.588123 7.592048 0.142009 H 7.449274 6.636699 4.957879 0.091519 H 8.285723 7.807067 5.576429 0.090166 H 7.341720 4.352620 1.638802 0.094561 H 1.124792 4.062406 1.828396 0.095964 H 7.636093 4.300137 3.868899 0.145818 H 6.922454 2.949637 3.530000 0.139548 C 5.231025 3.351151 5.710329 0.700097 C 9.124523 9.510835 3.639017 0.735415 C 2.289772 5.835243 5.480447 -0.184855 C 8.692843 8.410460 2.706452 -0.347606 C 3.219121 9.383233 10.753526 -0.181390 C 1.014455 7.416349 0.386297 -0.176610 C 8.953169 8.666261 1.247764 -0.150100 C 4.434584 4.486067 5.129698 -0.348205 C 3.263300 4.831973 6.062263 -0.141448 C 3.087215 8.130472 9.900353 -0.153618 C 3.318068 8.378481 8.422706 -0.342132 C 9.955832 9.139965 7.721209 0.702461 C 5.837338 8.471816 6.139286 0.700097 C 1.943840 2.312132 8.210598 0.735415 C 8.778591 5.987724 6.369168 -0.184855 C 2.375520 3.412507 9.143163 -0.347607 C 7.849242 2.439734 1.096089 -0.181391 C 2.309208 4.406618 11.463318 -0.176610 C 2.115194 3.156706 10.601851 -0.150100 C 6.633779 7.336900 6.719917 -0.348205 C 7.805063 6.990994 5.787352 -0.141448 C 7.981148 3.692495 1.949262 -0.153617 C 7.750295 3.444486 3.426909 -0.342132 C 1.112531 2.683002 4.128406 0.702461 O 8.224408 10.103651 4.306150 -0.696507 O 6.194935 3.564539 6.460410 -0.613738 O 4.890145 2.149263 5.427124 -0.794298 O 8.822641 9.266760 8.242592 -0.616161 O 2.602350 9.773231 3.698265 -0.695155 O 2.456576 9.638266 6.569427 -0.767163 O 2.843955 1.719316 7.543465 -0.696507 O 4.873428 8.258428 5.389205 -0.613738 O 6.178218 9.673704 6.422491 -0.794298 O 2.245722 2.556207 3.607023 -0.616161 O 8.466013 2.049736 8.151350 -0.695155 O 8.611787 2.184701 5.280188 -0.767163 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 6.882177 1.056580 6.623698 2.094561 150.087713 0.38752317E+04 0.14044640E+06 18.328117 16.540786 2.704992 2.480438 0.999677 87.844698 215.995938 0.638333 0.264756 -1.335821 -0.004074 0.011229 -0.014703 0.018943 0.040498 -0.082031 0.046899 0.075374 0.221037 -0.124736 -0.003897 0.128633 20.240278 25.477699 -0.558063 2.894755 20.584063 -1.390173 14.659074 0.000044 2 Pr 4.186186 10.766387 5.225917 2.094561 150.087754 0.38752330E+04 0.14044646E+06 18.328121 16.540789 2.704992 2.480438 0.999677 87.844702 215.995961 0.638333 0.264756 -1.335821 0.004074 -0.011229 0.014703 0.018943 0.040498 -0.082031 0.046899 0.075374 0.221036 -0.124736 -0.003897 0.128633 20.240283 25.477705 -0.558063 2.894756 20.584068 -1.390174 14.659077 0.000044 3 H 2.728863 6.695732 5.395130 0.108171 0.958062 0.71736278E+01 0.68967733E+02 1.642849 1.591879 -0.839076 2.468692 0.997319 3.597211 10.174493 0.480935 1.324685 -0.698390 0.015441 0.027455 0.002580 0.031604 0.001096 -0.003448 0.000522 -0.009730 -0.022651 -0.009092 0.000329 0.008763 1.677523 1.628061 0.278645 0.021617 2.074196 -0.011040 1.330314 0.000002 4 H 2.022386 5.545560 4.594096 0.095240 1.019596 0.79772171E+01 0.78103564E+02 1.659662 1.636859 -0.689441 2.528729 0.999070 3.571757 9.921423 0.496689 1.259512 -0.713167 -0.006076 -0.013950 -0.019090 0.024412 -0.000670 0.001820 0.006603 0.004679 0.013488 -0.008310 0.000130 0.008180 1.670131 1.543168 0.037496 0.252130 1.553165 0.231575 1.914061 0.000001 5 H 7.741796 8.262035 2.827318 0.125274 1.126071 0.91219568E+01 0.91886109E+02 1.751956 1.735479 -0.956013 2.420093 0.997961 3.468893 9.611989 0.491091 1.238175 -0.719885 -0.023364 0.003498 -0.003593 0.023896 -0.000950 0.000867 0.000761 0.014624 0.001205 -0.007657 0.000387 0.007270 1.747874 2.058048 0.128277 -0.170209 1.505082 -0.026972 1.680492 0.000004 6 H 1.405213 7.594643 2.961219 0.136077 0.985895 0.75444023E+01 0.73206369E+02 1.663412 1.623724 -0.871356 2.468054 0.997943 3.451776 9.701671 0.481672 1.310482 -0.702624 0.015634 -0.016987 -0.002020 0.023174 -0.004695 0.001395 -0.002307 0.002512 -0.004873 -0.004479 -0.001982 0.006461 1.685054 1.424420 -0.252269 0.120775 1.944231 -0.245481 1.686513 0.000001 7 H 10.290595 10.024712 10.475060 0.101529 1.115274 0.90887004E+01 0.91848140E+02 1.762203 1.749266 -0.858623 2.458866 0.997345 3.607831 10.149912 0.480061 1.262529 -0.713419 -0.024761 0.011422 -0.006351 0.027998 -0.007009 -0.002776 -0.001090 0.005495 0.003263 -0.008705 0.001248 0.007456 1.755174 1.629573 -0.294444 0.215766 1.865686 -0.141918 1.770261 0.000003 8 H 4.088643 9.780878 10.593556 0.094291 1.113126 0.90194065E+01 0.89643975E+02 1.664359 1.666573 -0.595113 2.568107 0.999906 3.394632 9.026278 0.533655 1.154788 -0.740328 0.023589 0.002407 -0.001500 0.023759 0.000513 -0.000714 0.001272 0.012340 0.003190 -0.006936 0.001180 0.005756 1.645041 1.799801 0.248882 -0.124563 1.555581 0.003317 1.579740 0.000005 9 H 7.873483 7.056808 0.551007 0.093598 1.154729 0.93384829E+01 0.93348510E+02 1.686360 1.679628 -0.646992 2.545450 0.999806 3.398502 8.975210 0.540871 1.132873 -0.746090 -0.024684 0.001358 -0.001139 0.024748 -0.001601 0.000688 0.004224 0.013439 0.005835 -0.009481 0.003532 0.005949 1.670940 1.817435 0.277796 -0.126296 1.577858 -0.018975 1.617527 0.000006 10 H 1.659649 6.745526 0.657654 0.092618 1.156123 0.92275548E+01 0.91916814E+02 1.682820 1.664676 -0.673418 2.531425 0.999689 3.397924 8.942798 0.546001 1.126171 -0.747585 0.023073 -0.008750 0.002306 0.024784 -0.004409 0.003331 0.003464 0.011294 0.004780 -0.009685 0.002397 0.007287 1.676790 1.548621 -0.289349 0.145800 1.819505 -0.135531 1.662243 0.000005 11 H 8.353622 9.361612 0.936120 0.094265 1.137768 0.91119225E+01 0.91346356E+02 1.729728 1.706336 -0.663976 2.542292 0.999460 3.488257 9.501332 0.509888 1.198258 -0.729091 -0.023064 0.013737 -0.006198 0.027551 -0.005509 0.002594 0.001379 0.005806 -0.000725 -0.007062 0.000361 0.006701 1.725887 1.524646 -0.281431 0.141525 1.956440 -0.213398 1.696576 0.000004 12 H 2.117350 8.986474 1.139933 0.096584 1.215390 0.10122136E+02 0.10376630E+03 1.780016 1.777353 -0.854771 2.454963 0.998104 3.535122 9.612533 0.510523 1.170325 -0.736301 0.027648 0.000133 0.003024 0.027814 -0.000494 -0.002818 0.001839 0.012238 -0.009236 -0.005928 -0.002491 0.008419 1.757884 1.955322 0.257278 -0.043352 1.640845 0.007831 1.677485 0.000007 13 H 5.005884 5.263241 5.020682 0.139221 1.025258 0.76275108E+01 0.74201486E+02 1.706365 1.632051 -0.918933 2.448012 0.997621 3.447487 9.695850 0.480795 1.309532 -0.702887 0.009016 0.022553 0.001097 0.024313 0.004738 0.000466 -0.002069 0.003994 -0.010721 -0.005473 -0.001511 0.006984 1.750783 1.908546 0.439985 -0.067215 2.000699 0.002305 1.343106 0.000001 14 H 4.095249 4.234844 4.257567 0.142010 1.060180 0.83517264E+01 0.82506414E+02 1.700202 1.674329 -0.984844 2.416463 0.998097 3.380417 9.355145 0.492559 1.258742 -0.715067 -0.013043 -0.006292 -0.020464 0.025070 -0.004005 -0.000659 0.003312 -0.004443 0.024690 -0.008773 -0.000659 0.009432 1.702589 1.701541 0.061054 0.225653 1.508188 0.210691 1.898039 0.000004 15 H 3.619089 5.186268 6.891736 0.091519 1.041844 0.82926504E+01 0.82014953E+02 1.687532 1.672414 -0.795191 2.481995 0.997857 3.609925 10.091016 0.489645 1.264810 -0.712140 0.012068 0.014029 0.018753 0.026346 -0.001163 0.004212 0.006304 0.004454 0.009043 -0.008650 0.000516 0.008133 1.692676 1.612759 0.100087 0.164042 1.619585 0.233036 1.845685 0.000001 16 H 2.782640 4.015900 6.273186 0.090166 0.933762 0.70929978E+01 0.68754598E+02 1.674830 1.628354 -1.233198 2.282380 0.992252 3.966158 11.677568 0.450750 1.401841 -0.681019 -0.019567 -0.023492 0.002347 0.030663 0.003868 -0.003856 -0.003210 0.006743 -0.016446 -0.007371 -0.002085 0.009455 1.709872 1.638545 0.294971 -0.085972 2.047914 -0.162332 1.443158 0.000001 17 H 3.726643 7.470347 10.210813 0.094561 1.133582 0.88168092E+01 0.86858556E+02 1.664447 1.630628 -0.630198 2.552975 0.999859 3.339123 8.748526 0.549763 1.130914 -0.746565 0.022345 -0.010098 0.007654 0.025688 -0.005569 0.001847 0.002513 0.006354 0.005296 -0.008255 0.002689 0.005566 1.665789 1.576664 -0.308021 0.142486 1.811645 -0.169233 1.609058 0.000004 18 H 9.943571 7.760561 10.021219 0.095964 1.224732 0.10127755E+02 0.10431986E+03 1.818105 1.799789 -0.920875 2.423296 0.997619 3.625456 10.032164 0.495782 1.199392 -0.728421 -0.027840 0.000624 -0.000043 0.027847 0.004579 -0.004237 0.006599 0.012623 0.005579 -0.012727 0.004516 0.008211 1.810281 1.994227 0.330882 -0.022627 1.735553 -0.035704 1.701062 0.000002 19 H 3.432270 7.522830 7.980716 0.145818 0.899199 0.65315536E+01 0.61337247E+02 1.583901 1.524982 -0.752370 2.529858 0.998990 3.367700 9.412812 0.488488 1.335194 -0.697041 0.003240 -0.023941 -0.005952 0.024881 -0.002350 0.001617 0.003978 -0.011588 0.008659 -0.008240 0.000533 0.007706 1.623746 1.337336 -0.027362 -0.035333 1.948207 0.403833 1.585696 0.000001 20 H 4.145909 8.873330 8.319615 0.139549 0.982142 0.76520750E+01 0.75011995E+02 1.698436 1.666837 -1.031522 2.397008 0.995802 3.584610 10.348944 0.458898 1.361565 -0.691325 0.022669 0.012668 0.007152 0.026935 0.002985 0.003865 -0.002369 0.012624 -0.007079 -0.007862 -0.001277 0.009139 1.715288 1.967181 0.288921 -0.178014 1.619332 -0.028156 1.559351 0.000001 21 H 8.339500 5.127235 6.454485 0.108171 0.958062 0.71736277E+01 0.68967733E+02 1.642849 1.591879 -0.839076 2.468692 0.997319 3.597211 10.174493 0.480935 1.324685 -0.698390 -0.015441 -0.027455 -0.002580 0.031604 0.001096 -0.003448 0.000522 -0.009730 -0.022651 -0.009092 0.000329 0.008763 1.677523 1.628061 0.278645 0.021617 2.074196 -0.011040 1.330314 0.000002 22 H 9.045977 6.277407 7.255519 0.095240 1.019596 0.79772182E+01 0.78103572E+02 1.659661 1.636859 -0.689440 2.528729 0.999070 3.571757 9.921421 0.496689 1.259512 -0.713167 0.006076 0.013950 0.019090 0.024412 -0.000670 0.001820 0.006603 0.004679 0.013488 -0.008309 0.000130 0.008180 1.670131 1.543167 0.037496 0.252129 1.553165 0.231575 1.914061 0.000001 23 H 3.326567 3.560932 9.022297 0.125274 1.126071 0.91219567E+01 0.91886108E+02 1.751956 1.735479 -0.956012 2.420093 0.997961 3.468893 9.611989 0.491091 1.238175 -0.719885 0.023364 -0.003498 0.003593 0.023896 -0.000950 0.000867 0.000761 0.014624 0.001205 -0.007657 0.000387 0.007270 1.747874 2.058048 0.128277 -0.170209 1.505082 -0.026972 1.680492 0.000004 24 H 1.918450 4.228324 8.888396 0.136077 0.985895 0.75444020E+01 0.73206361E+02 1.663411 1.623724 -0.871355 2.468054 0.997943 3.451776 9.701669 0.481672 1.310481 -0.702624 -0.015634 0.016987 0.002020 0.023174 -0.004695 0.001395 -0.002307 0.002512 -0.004873 -0.004479 -0.001982 0.006461 1.685054 1.424419 -0.252269 0.120775 1.944231 -0.245481 1.686512 0.000001 25 H 0.777768 1.798255 1.374555 0.101529 1.115274 0.90886956E+01 0.91848083E+02 1.762203 1.749266 -0.858623 2.458866 0.997345 3.607830 10.149910 0.480060 1.262530 -0.713419 0.024761 -0.011422 0.006351 0.027998 -0.007009 -0.002776 -0.001090 0.005495 0.003263 -0.008705 0.001248 0.007456 1.755174 1.629573 -0.294444 0.215766 1.865686 -0.141918 1.770261 0.000003 26 H 6.979720 2.042089 1.256059 0.094291 1.113125 0.90194026E+01 0.89643929E+02 1.664359 1.666573 -0.595113 2.568107 0.999906 3.394631 9.026276 0.533655 1.154788 -0.740328 -0.023589 -0.002407 0.001500 0.023759 0.000513 -0.000714 0.001272 0.012340 0.003190 -0.006936 0.001180 0.005756 1.645041 1.799801 0.248882 -0.124563 1.555581 0.003317 1.579740 0.000005 27 H 3.194880 4.766159 11.298608 0.093598 1.154729 0.93384872E+01 0.93348563E+02 1.686360 1.679628 -0.646992 2.545450 0.999806 3.398503 8.975213 0.540871 1.132873 -0.746090 0.024684 -0.001358 0.001139 0.024748 -0.001601 0.000688 0.004224 0.013439 0.005835 -0.009481 0.003532 0.005949 1.670940 1.817435 0.277796 -0.126296 1.577858 -0.018975 1.617528 0.000006 28 H 9.408714 5.077441 11.191961 0.092618 1.156123 0.92275579E+01 0.91916860E+02 1.682821 1.664677 -0.673419 2.531425 0.999689 3.397924 8.942801 0.546001 1.126171 -0.747585 -0.023073 0.008750 -0.002306 0.024784 -0.004409 0.003331 0.003464 0.011294 0.004780 -0.009685 0.002397 0.007287 1.676790 1.548622 -0.289350 0.145800 1.819506 -0.135531 1.662243 0.000005 29 H 2.714741 2.461355 10.913495 0.094266 1.137767 0.91119198E+01 0.91346327E+02 1.729728 1.706336 -0.663976 2.542292 0.999460 3.488256 9.501331 0.509888 1.198258 -0.729091 0.023064 -0.013737 0.006198 0.027551 -0.005509 0.002594 0.001379 0.005806 -0.000725 -0.007062 0.000361 0.006701 1.725887 1.524646 -0.281431 0.141525 1.956440 -0.213398 1.696576 0.000004 30 H 8.951013 2.836493 10.709682 0.096584 1.215390 0.10122134E+02 0.10376627E+03 1.780016 1.777352 -0.854771 2.454963 0.998104 3.535122 9.612532 0.510523 1.170325 -0.736301 -0.027648 -0.000133 -0.003024 0.027814 -0.000494 -0.002818 0.001839 0.012238 -0.009236 -0.005928 -0.002491 0.008419 1.757884 1.955322 0.257278 -0.043352 1.640845 0.007831 1.677485 0.000007 31 H 6.062479 6.559726 6.828933 0.139220 1.025258 0.76275145E+01 0.74201530E+02 1.706366 1.632052 -0.918934 2.448011 0.997621 3.447488 9.695853 0.480795 1.309532 -0.702887 -0.009016 -0.022553 -0.001097 0.024313 0.004738 0.000466 -0.002069 0.003994 -0.010721 -0.005473 -0.001511 0.006984 1.750784 1.908546 0.439985 -0.067215 2.000699 0.002305 1.343106 0.000001 32 H 6.973114 7.588123 7.592048 0.142009 1.060180 0.83517285E+01 0.82506449E+02 1.700203 1.674330 -0.984845 2.416463 0.998097 3.380417 9.355149 0.492558 1.258743 -0.715067 0.013043 0.006292 0.020464 0.025070 -0.004005 -0.000659 0.003312 -0.004443 0.024690 -0.008773 -0.000659 0.009432 1.702591 1.701542 0.061054 0.225653 1.508189 0.210691 1.898040 0.000004 33 H 7.449274 6.636699 4.957879 0.091519 1.041844 0.82926553E+01 0.82015012E+02 1.687532 1.672414 -0.795191 2.481995 0.997857 3.609926 10.091018 0.489645 1.264810 -0.712140 -0.012068 -0.014029 -0.018753 0.026346 -0.001163 0.004212 0.006304 0.004454 0.009043 -0.008650 0.000516 0.008133 1.692677 1.612759 0.100087 0.164042 1.619585 0.233036 1.845685 0.000001 34 H 8.285723 7.807067 5.576429 0.090166 0.933762 0.70929988E+01 0.68754609E+02 1.674830 1.628353 -1.233198 2.282380 0.992252 3.966158 11.677567 0.450750 1.401841 -0.681019 0.019567 0.023492 -0.002346 0.030663 0.003868 -0.003856 -0.003210 0.006743 -0.016446 -0.007371 -0.002085 0.009455 1.709872 1.638545 0.294971 -0.085972 2.047914 -0.162332 1.443158 0.000001 35 H 7.341720 4.352620 1.638802 0.094561 1.133583 0.88168159E+01 0.86858637E+02 1.664448 1.630628 -0.630198 2.552975 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32.505125 91.997804 0.600888 0.369937 -1.128508 0.001876 -0.086014 0.017971 0.087891 0.033048 0.006918 0.012085 -0.108763 0.142080 -0.087403 0.029693 0.057709 11.742329 9.209178 0.688626 -1.030860 10.838503 -4.297322 15.179304 0.000003 69 O 2.843955 1.719316 7.543465 -0.696507 38.206027 0.66744556E+03 0.16928714E+05 8.943183 8.013343 0.350991 2.130908 0.996688 30.007457 80.897952 0.669353 0.360780 -1.138108 -0.010807 0.008751 0.057503 0.059160 -0.041851 -0.048510 -0.046927 -0.036077 0.041209 -0.093797 0.033658 0.060139 9.510649 9.718600 -2.113590 -3.314717 9.157723 2.682135 9.655626 0.000004 70 O 4.873428 8.258428 5.389205 -0.613738 32.122823 0.51394984E+03 0.12205563E+05 7.928054 6.970126 0.683095 2.267194 0.995982 27.867360 72.589575 0.727574 0.354480 -1.143651 -0.003243 -0.065369 0.009542 0.066141 0.023418 -0.012891 0.027754 0.152290 0.072279 -0.098754 0.029279 0.069475 8.556510 12.226127 0.568622 2.555280 7.209293 0.471389 6.234109 0.000005 71 O 6.178218 9.673704 6.422491 -0.794298 50.593760 0.83196109E+03 0.22368646E+05 10.948793 9.039469 -0.149804 1.943136 0.996168 32.484223 91.125575 0.618522 0.368310 -1.128584 -0.005882 -0.063674 0.019194 0.066764 0.009944 -0.059782 0.022604 -0.081111 0.011723 -0.086970 0.030555 0.056414 12.386308 12.364792 2.102888 0.188564 18.270995 0.924583 6.523137 0.000003 72 O 2.245722 2.556207 3.607023 -0.616161 28.842784 0.50049038E+03 0.11810427E+05 7.311808 6.858734 0.628303 2.247386 0.996414 27.896853 72.497420 0.736398 0.352471 -1.144976 -0.017152 0.057736 -0.037760 0.071088 0.030045 -0.023688 0.067450 0.037667 -0.088702 -0.096266 0.039567 0.056699 7.451867 10.084808 -0.116477 -0.544963 5.703544 -0.236765 6.567250 0.000008 73 O 8.466013 2.049736 8.151350 -0.695155 36.990959 0.63025715E+03 0.15804342E+05 8.811197 7.822458 0.143591 2.062842 0.995898 29.941082 81.033765 0.670884 0.364083 -1.132189 0.067446 0.026519 0.028944 0.078038 0.008613 0.027529 -0.058826 -0.000891 -0.006144 -0.068877 0.007274 0.061603 9.373695 12.807092 2.489806 2.594424 7.481198 1.128366 7.832795 0.000006 74 O 8.611787 2.184701 5.280188 -0.767163 49.852333 0.92149676E+03 0.25390966E+05 10.827556 9.534436 -0.184812 1.927464 0.995955 32.505126 91.997806 0.600888 0.369937 -1.128508 -0.001876 0.086014 -0.017971 0.087891 0.033048 0.006918 0.012085 -0.108763 0.142080 -0.087403 0.029693 0.057709 11.742329 9.209178 0.688626 -1.030860 10.838503 -4.297322 15.179304 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000314 The total net atomic charge of the unit cell is 0.000003 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= 18066 The rms potential error without charges in kcal/mol is= 3.00580 The rms potential error with partial charges in kcal/mol is= 1.02940 The RRMSE value at monopole order= 0.34247 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.04329 The RRMSE value at monopole order with cloud penetration is= 0.34709 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.28485 The RRMSE value at dipole order= 0.09477 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.27673 The RRMSE value at dipole order with cloud penetration= 0.09206 ****************************************************** 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.