42 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.091500 0.000000 0.000000 }, { 2.288142 9.694634 0.000000 }, { 2.087818 4.456008 12.421809 }] Eu 6.631599 7.320674 9.986016 1.208899 Eu 3.835861 6.829968 2.435793 1.208899 H 5.201312 0.557618 0.332904 0.108088 H 3.293948 5.976148 7.835677 0.108789 H 2.808802 8.262432 9.549887 0.445230 H 8.664146 9.342950 10.394570 0.462241 H 5.266148 13.593024 12.088905 0.108087 H 7.173512 8.174494 4.586132 0.108790 H 7.658658 5.888210 2.871922 0.445230 H 1.803314 4.807692 2.027239 0.462241 C 3.607924 6.081057 10.660396 0.559383 C 4.418676 5.163415 11.569673 0.069122 C 4.307681 0.346569 0.185085 0.058731 C 5.934027 8.481644 6.961182 0.526394 C 7.175249 7.732559 6.551262 0.077059 C 2.819961 6.441191 7.183532 0.058219 C 5.791194 9.740574 12.005678 0.484631 C 6.859536 8.069585 1.761413 0.559383 C 6.048784 8.987227 0.852136 0.069131 C 6.159779 13.804073 12.236724 0.058742 C 4.533433 5.668998 5.460627 0.526398 C 3.292211 6.418083 5.870547 0.077059 C 7.647499 7.709451 5.238277 0.058221 C 4.676266 4.410068 0.416131 0.484623 N 5.702825 5.529663 11.760969 -0.213336 N 7.823594 7.097146 7.533827 -0.197418 N 4.764635 8.620979 0.660840 -0.213339 N 2.643866 7.053496 4.887982 -0.197419 O 4.243587 7.040725 10.125017 -0.586782 O 2.388042 5.867521 10.529967 -0.564647 O 5.637181 8.445181 8.164855 -0.466325 O 5.279102 9.064773 6.084202 -0.377991 O 3.164627 6.238546 0.167694 -0.482836 O 5.649084 9.399001 10.815669 -0.398390 O 8.447078 8.957869 9.677831 -0.879066 O 6.223873 7.109917 2.296792 -0.586782 O 8.079418 8.283121 1.891842 -0.564648 O 4.830279 5.705461 4.256954 -0.466326 O 5.188358 5.085869 6.337607 -0.377993 O 7.302833 7.912096 12.254115 -0.482836 O 4.818376 4.751641 1.606140 -0.398389 O 2.020382 5.192773 2.743978 -0.879066 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 Eu 6.631599 7.320674 9.986016 1.208899 245.097190 0.68656091E+04 0.29024289E+06 27.060048 23.605636 0.733430 1.876325 0.999755 98.943427 272.362117 0.476036 0.304357 -1.275968 -0.039248 0.017542 -0.012277 0.044708 -0.003481 0.113254 0.090283 -0.179351 -0.389359 -0.218746 0.033366 0.185381 30.730907 34.092859 1.632170 -3.701445 21.851696 -0.181097 36.248166 0.030985 2 Eu 3.835861 6.829968 2.435793 1.208899 245.097372 0.68656153E+04 0.29024321E+06 27.060054 23.605641 0.733438 1.876327 0.999755 98.943501 272.362329 0.476036 0.304357 -1.275968 0.039245 -0.017542 0.012275 0.044705 -0.003480 0.113253 0.090286 -0.179351 -0.389365 -0.218748 0.033364 0.185384 30.730913 34.092851 1.632174 -3.701442 21.851701 -0.181104 36.248186 0.030986 3 H 5.201312 0.557618 0.332904 0.108088 1.282056 0.91159624E+01 0.92574878E+02 1.951018 1.762939 -1.341845 2.245163 0.993828 3.722762 10.641719 0.471750 1.278508 -0.708243 0.038497 0.014516 0.007766 0.041869 0.007280 0.006018 0.002574 0.011481 -0.020033 -0.008717 -0.005901 0.014618 2.060050 2.924233 0.233682 0.097827 1.729846 -0.095172 1.526071 0.000615 4 H 3.293948 5.976148 7.835677 0.108789 1.267291 0.93544395E+01 0.95622620E+02 1.939710 1.790886 -1.342305 2.244979 0.993891 3.713732 10.654704 0.466030 1.285729 -0.707168 0.019323 -0.023535 0.031403 0.043743 -0.005653 0.005144 -0.010608 -0.007370 0.006128 -0.008330 -0.007481 0.015811 2.009823 1.882921 -0.303603 0.414673 1.703988 -0.366719 2.442560 0.001996 5 H 2.808802 8.262432 9.549887 0.445230 0.393286 0.23393384E+01 0.17938180E+02 1.110282 1.071690 -2.161244 2.044518 0.996626 2.642438 7.961697 0.433854 1.841098 -0.609420 0.002239 -0.003985 -0.009253 0.010320 -0.000577 0.000935 0.003719 -0.002428 0.014495 -0.004303 -0.002335 0.006638 1.128819 1.081001 -0.203482 -0.044009 1.269371 0.130273 1.036085 0.000156 6 H 8.664146 9.342950 10.394570 0.462241 0.374982 0.21425055E+01 0.15545278E+02 0.971383 0.948190 -1.304216 2.489611 0.999927 1.911388 5.024497 0.536450 1.573621 -0.655280 0.001033 0.021777 0.014447 0.026153 -0.006192 0.006088 0.011118 -0.011770 0.004555 -0.015975 0.001357 0.014618 0.979480 0.872615 0.024220 0.026311 0.989114 0.199394 1.076710 0.000177 7 H 5.266148 13.593024 12.088905 0.108087 1.282064 0.91160200E+01 0.92575600E+02 1.951025 1.762944 -1.341849 2.245160 0.993828 3.722770 10.641746 0.471750 1.278507 -0.708243 -0.038497 -0.014516 -0.007766 0.041870 0.007280 0.006018 0.002574 0.011481 -0.020033 -0.008717 -0.005901 0.014618 2.060057 2.924247 0.233684 0.097828 1.729851 -0.095172 1.526074 0.000615 8 H 7.173512 8.174494 4.586132 0.108790 1.267275 0.93542840E+01 0.95620625E+02 1.939694 1.790872 -1.342284 2.244990 0.993891 3.713700 10.654587 0.466031 1.285731 -0.707168 -0.019323 0.023535 -0.031403 0.043743 -0.005654 0.005143 -0.010608 -0.007369 0.006127 -0.008330 -0.007480 0.015810 2.009806 1.882905 -0.303600 0.414669 1.703975 -0.366715 2.442536 0.001996 9 H 7.658658 5.888210 2.871922 0.445230 0.393287 0.23393422E+01 0.17938215E+02 1.110283 1.071691 -2.161245 2.044518 0.996626 2.642440 7.961704 0.433854 1.841097 -0.609420 -0.002239 0.003985 0.009253 0.010320 -0.000577 0.000935 0.003719 -0.002428 0.014495 -0.004303 -0.002335 0.006638 1.128820 1.081001 -0.203482 -0.044009 1.269372 0.130273 1.036085 0.000156 10 H 1.803314 4.807692 2.027239 0.462241 0.374982 0.21425025E+01 0.15545251E+02 0.971382 0.948190 -1.304216 2.489611 0.999927 1.911387 5.024494 0.536450 1.573622 -0.655280 -0.001032 -0.021777 -0.014447 0.026153 -0.006192 0.006088 0.011118 -0.011770 0.004555 -0.015975 0.001357 0.014618 0.979479 0.872615 0.024220 0.026311 0.989114 0.199394 1.076710 0.000177 11 C 3.607924 6.081057 10.660396 0.559383 24.775210 0.25737232E+03 0.53507255E+04 7.714744 5.629676 0.158723 2.105153 0.999623 22.495033 62.444367 0.637998 0.461781 -1.028677 -0.040997 0.047582 -0.035565 0.072178 -0.011727 -0.028218 0.080540 -0.057500 0.157418 -0.065849 -0.051099 0.116948 9.173661 11.627784 -0.256909 1.507147 8.523339 -3.490532 7.369860 0.001097 12 C 4.418676 5.163415 11.569673 0.069122 33.625962 0.37750794E+03 0.84857936E+04 8.992175 6.440231 0.222427 2.091608 0.999224 25.476683 69.412144 0.661350 0.412010 -1.077299 0.052790 -0.004903 0.024898 0.058572 -0.015209 -0.020163 0.062343 -0.012183 0.068423 -0.055176 -0.024068 0.079244 10.994718 12.040841 -0.615064 2.606078 11.815828 -5.478754 9.127485 0.003952 13 C 4.307681 0.346569 0.185085 0.058731 28.112930 0.31994608E+03 0.69922534E+04 8.099457 6.017683 -0.002937 2.018737 0.999361 25.983909 72.882213 0.660317 0.424437 -1.055295 -0.028375 0.036037 -0.029404 0.054483 -0.018617 -0.018221 0.082704 -0.023053 0.065107 -0.072262 -0.027810 0.100072 9.450748 10.920270 0.433342 1.462029 10.051893 -4.052826 7.380081 0.002276 14 C 5.934027 8.481644 6.961182 0.526394 23.892162 0.26426486E+03 0.55337188E+04 7.561220 5.752347 -0.074357 2.029439 0.999269 22.694255 63.347127 0.622940 0.469550 -1.023788 -0.041527 0.049748 0.031501 0.072053 0.071077 0.007174 0.029673 -0.060502 -0.168515 -0.066998 -0.043306 0.110304 8.605383 9.164428 -2.494579 -0.889720 5.597829 -0.300832 11.053891 -0.001577 15 C 7.175249 7.732559 6.551262 0.077059 32.882560 0.40726364E+03 0.93946999E+04 9.075519 6.849918 0.006573 2.023199 0.999366 26.290342 74.219863 0.614572 0.432042 -1.057252 0.049522 -0.025796 0.025265 0.061288 0.044361 0.023515 0.019161 -0.055775 -0.090676 -0.048486 -0.026627 0.075113 10.624649 12.665418 -3.827639 -2.615445 6.465722 0.559563 12.742808 0.016398 16 C 2.819961 6.441191 7.183532 0.058219 27.324071 0.33608501E+03 0.74637098E+04 8.076596 6.260197 -0.010392 2.019997 0.998814 26.451822 75.710132 0.630728 0.437279 -1.043555 -0.041487 0.026629 0.011413 0.050601 0.055562 0.032287 0.007899 -0.086607 -0.147659 -0.074582 -0.023636 0.098219 9.146171 9.971562 -2.883228 -1.402679 5.750880 -0.126165 11.716071 0.009159 17 C 5.791194 9.740574 12.005678 0.484631 23.285474 0.26530019E+03 0.55193560E+04 7.211870 5.624853 0.422488 2.190337 0.999703 22.443421 60.934915 0.658323 0.447215 -1.044126 -0.055872 0.058545 -0.047097 0.093634 0.086678 -0.032603 -0.044717 0.043180 -0.163906 -0.081040 -0.050886 0.131925 8.128146 5.719880 -2.140144 0.007218 8.996825 3.434436 9.667734 0.064777 18 C 6.859536 8.069585 1.761413 0.559383 24.775206 0.25737229E+03 0.53507238E+04 7.714740 5.629673 0.158726 2.105154 0.999623 22.495027 62.444316 0.637998 0.461781 -1.028677 0.040997 -0.047583 0.035565 0.072178 -0.011727 -0.028218 0.080540 -0.057500 0.157419 -0.065849 -0.051099 0.116949 9.173655 11.627773 -0.256908 1.507144 8.523337 -3.490531 7.369855 0.001099 19 C 6.048784 8.987227 0.852136 0.069131 33.625798 0.37750581E+03 0.84857330E+04 8.992144 6.440210 0.222431 2.091610 0.999224 25.476611 69.411879 0.661352 0.412010 -1.077300 -0.052790 0.004903 -0.024898 0.058572 -0.015208 -0.020163 0.062342 -0.012183 0.068423 -0.055176 -0.024068 0.079244 10.994677 12.040790 -0.615055 2.606061 11.815790 -5.478733 9.127452 0.003953 20 C 6.159779 13.804073 12.236724 0.058742 28.112647 0.31994232E+03 0.69921475E+04 8.099386 6.017635 -0.002920 2.018744 0.999361 25.983758 72.881561 0.660322 0.424435 -1.055296 0.028375 -0.036037 0.029404 0.054484 -0.018617 -0.018221 0.082703 -0.023053 0.065105 -0.072261 -0.027809 0.100070 9.450661 10.920186 0.433345 1.462014 10.051788 -4.052775 7.380010 0.002275 21 C 4.533433 5.668998 5.460627 0.526398 23.892450 0.26426853E+03 0.55338160E+04 7.561278 5.752386 -0.074353 2.029436 0.999269 22.694451 63.347832 0.622938 0.469550 -1.023788 0.041529 -0.049750 -0.031500 0.072055 0.071084 0.007175 0.029674 -0.060509 -0.168527 -0.067001 -0.043313 0.110314 8.605451 9.164503 -2.494601 -0.889737 5.597868 -0.300829 11.053981 -0.001574 22 C 3.292211 6.418083 5.870547 0.077059 32.882681 0.40726504E+03 0.93947417E+04 9.075541 6.849929 0.006560 2.023194 0.999366 26.290408 74.220121 0.614571 0.432042 -1.057251 -0.049524 0.025797 -0.025264 0.061289 0.044363 0.023515 0.019162 -0.055777 -0.090680 -0.048487 -0.026628 0.075115 10.624678 12.665446 -3.827647 -2.615462 6.465734 0.559568 12.742855 0.016398 23 C 7.647499 7.709451 5.238277 0.058221 27.323930 0.33608322E+03 0.74636572E+04 8.076560 6.260175 -0.010371 2.020006 0.998814 26.451723 75.709688 0.630730 0.437278 -1.043556 0.041486 -0.026628 -0.011413 0.050601 0.055560 0.032287 0.007899 -0.086604 -0.147662 -0.074582 -0.023635 0.098217 9.146126 9.971515 -2.883214 -1.402667 5.750858 -0.126166 11.716006 0.009159 24 C 4.676266 4.410068 0.416131 0.484623 23.285543 0.26530109E+03 0.55193797E+04 7.211884 5.624863 0.422487 2.190335 0.999703 22.443465 60.935064 0.658323 0.447215 -1.044126 0.055872 -0.058545 0.047097 0.093634 0.086678 -0.032603 -0.044717 0.043180 -0.163907 -0.081040 -0.050886 0.131926 8.128163 5.719890 -2.140149 0.007218 8.996844 3.434446 9.667754 0.064778 25 N 5.702825 5.529663 11.760969 -0.213336 36.370763 0.47389884E+03 0.11123605E+05 9.038475 6.963734 0.297217 2.121143 0.999447 26.925538 71.712270 0.680011 0.383734 -1.111610 -0.062278 -0.138933 0.103342 0.184012 -0.064765 0.034218 0.091715 0.096962 0.072405 -0.148124 0.063628 0.084495 10.515860 13.563095 -0.571471 3.172106 9.574037 -3.575499 8.410447 0.010532 26 N 7.823594 7.097146 7.533827 -0.197418 34.925894 0.48710772E+03 0.11566546E+05 8.941222 7.179247 0.181767 2.096450 0.998008 27.051639 73.582724 0.650075 0.396793 -1.097198 0.076486 0.007551 -0.164419 0.181496 0.005934 0.065183 0.009874 -0.048378 -0.375499 -0.148196 0.058446 0.089750 10.033355 12.520396 -3.949907 -0.178657 6.781993 -0.122430 10.797677 0.037264 27 N 4.764635 8.620979 0.660840 -0.213339 36.370858 0.47390049E+03 0.11123653E+05 9.038490 6.963747 0.297217 2.121142 0.999447 26.925579 71.712398 0.680011 0.383734 -1.111610 0.062278 0.138933 -0.103342 0.184012 -0.064765 0.034218 0.091714 0.096962 0.072406 -0.148123 0.063628 0.084495 10.515877 13.563118 -0.571464 3.172106 9.574055 -3.575505 8.410458 0.010532 28 N 2.643866 7.053496 4.887982 -0.197419 34.925950 0.48710882E+03 0.11566577E+05 8.941222 7.179249 0.181770 2.096451 0.998008 27.051680 73.582808 0.650076 0.396792 -1.097198 -0.076486 -0.007550 0.164421 0.181498 0.005934 0.065183 0.009874 -0.048378 -0.375499 -0.148197 0.058447 0.089750 10.033354 12.520387 -3.949902 -0.178650 6.781992 -0.122435 10.797684 0.037262 29 O 4.243587 7.040725 10.125017 -0.586782 42.368861 0.64420820E+03 0.16180778E+05 9.670196 7.916399 0.158681 2.095330 0.996091 28.363978 75.873841 0.668456 0.364805 -1.135969 -0.025168 0.006306 0.004365 0.026311 0.047683 -0.058854 0.015263 -0.077956 0.026593 -0.099259 0.037004 0.062255 10.957996 12.360827 3.333974 -1.606663 11.245380 -3.556446 9.267781 0.012671 30 O 2.388042 5.867521 10.529967 -0.564647 36.048383 0.50774298E+03 0.12043960E+05 8.657613 6.992131 0.202181 2.120016 0.994882 27.499859 72.026247 0.715112 0.361083 -1.136272 0.032452 0.009910 0.007742 0.034803 0.004067 -0.011914 0.064792 0.079718 0.026996 -0.088561 0.033157 0.055404 9.901122 16.287071 -0.083205 0.824937 6.711964 -0.975170 6.704330 0.018354 31 O 5.637181 8.445181 8.164855 -0.466325 36.693222 0.50182996E+03 0.11891900E+05 8.898735 7.052658 0.088437 2.102507 0.995085 26.592242 70.056335 0.695394 0.371689 -1.125894 -0.011457 0.039190 -0.024820 0.047783 0.048841 -0.003391 -0.014873 -0.040671 0.153669 -0.078747 0.020700 0.058047 10.313035 7.695249 -0.217053 -2.560091 5.615173 0.044972 17.628684 0.142634 32 O 5.279102 9.064773 6.084202 -0.377991 22.443184 0.32819950E+03 0.69579395E+04 6.137485 5.483582 0.962111 2.388741 0.999649 24.649436 60.392485 0.840894 0.343575 -1.154209 0.018897 -0.005356 0.052269 0.055837 0.004092 0.003118 0.000356 0.016952 0.098241 -0.025788 -0.007205 0.032993 6.410269 6.523156 -1.368808 2.023374 5.481637 -1.561950 7.226014 0.300979 33 O 3.164627 6.238546 0.167694 -0.482836 32.987019 0.47167013E+03 0.10953835E+05 8.108546 6.706550 0.423719 2.197956 0.998837 26.386364 67.769434 0.737542 0.357595 -1.142174 -0.005833 0.000238 -0.055168 0.055476 0.005802 -0.042393 0.025154 -0.031658 -0.063584 -0.062438 0.019942 0.042496 9.204059 6.899461 -2.558661 -1.733491 12.013616 4.370463 8.699100 0.119242 34 O 5.649084 9.399001 10.815669 -0.398390 28.686170 0.40123434E+03 0.89508730E+04 7.401157 6.189407 0.433135 2.232650 0.997847 24.953315 62.860441 0.766845 0.358040 -1.141557 -0.029810 0.042991 -0.001987 0.052352 0.032071 -0.004794 0.021514 -0.001633 0.079228 -0.049876 0.011806 0.038069 8.232848 5.391340 0.003061 0.373328 7.391930 3.883905 11.915275 0.190878 35 O 8.447078 8.957869 9.677831 -0.879066 24.514603 0.44073716E+03 0.10162624E+05 6.587572 6.352725 0.119321 2.087168 0.994317 28.792588 76.086793 0.773585 0.343377 -1.142547 -0.044160 0.071240 -0.072402 0.110758 -0.031532 0.008574 0.067799 -0.052867 -0.008633 -0.072464 -0.013076 0.085540 6.689155 6.427544 -0.447912 -0.061743 6.923238 1.511817 6.716683 0.002347 36 O 6.223873 7.109917 2.296792 -0.586782 42.368848 0.64420789E+03 0.16180768E+05 9.670193 7.916397 0.158681 2.095330 0.996091 28.363975 75.873819 0.668456 0.364805 -1.135969 0.025168 -0.006306 -0.004366 0.026311 0.047683 -0.058855 0.015263 -0.077956 0.026592 -0.099259 0.037004 0.062255 10.957992 12.360823 3.333973 -1.606665 11.245377 -3.556446 9.267777 0.012669 37 O 8.079418 8.283121 1.891842 -0.564648 36.048370 0.50774281E+03 0.12043955E+05 8.657610 6.992129 0.202178 2.120015 0.994882 27.499861 72.026244 0.715112 0.361082 -1.136272 -0.032452 -0.009910 -0.007742 0.034803 0.004066 -0.011913 0.064792 0.079719 0.026995 -0.088561 0.033157 0.055404 9.901117 16.287061 -0.083207 0.824939 6.711964 -0.975170 6.704327 0.018354 38 O 4.830279 5.705461 4.256954 -0.466326 36.693413 0.50183288E+03 0.11891981E+05 8.898734 7.052654 0.088440 2.102507 0.995085 26.592399 70.056671 0.695399 0.371687 -1.125897 0.011458 -0.039190 0.024818 0.047782 0.048854 -0.003399 -0.014867 -0.040680 0.153675 -0.078761 0.020712 0.058050 10.313036 7.695248 -0.217053 -2.560097 5.615171 0.044974 17.628689 0.142631 39 O 5.188358 5.085869 6.337607 -0.377993 22.443455 0.32820446E+03 0.69580637E+04 6.137476 5.483574 0.962147 2.388746 0.999649 24.649895 60.393487 0.840907 0.343569 -1.154215 -0.018892 0.005351 -0.052269 0.055835 0.004106 0.003152 0.000342 0.016928 0.098181 -0.025773 -0.007204 0.032978 6.410259 6.523148 -1.368806 2.023370 5.481628 -1.561946 7.226002 0.300996 40 O 7.302833 7.912096 12.254115 -0.482836 32.987002 0.47166975E+03 0.10953824E+05 8.108543 6.706548 0.423718 2.197956 0.998837 26.386354 67.769404 0.737543 0.357595 -1.142174 0.005833 -0.000237 0.055168 0.055476 0.005802 -0.042393 0.025154 -0.031658 -0.063584 -0.062437 0.019942 0.042495 9.204057 6.899459 -2.558661 -1.733491 12.013614 4.370463 8.699098 0.119243 41 O 4.818376 4.751641 1.606140 -0.398389 28.686162 0.40123412E+03 0.89508670E+04 7.401156 6.189406 0.433133 2.232650 0.997847 24.953306 62.860417 0.766845 0.358040 -1.141557 0.029810 -0.042990 0.001987 0.052352 0.032071 -0.004795 0.021514 -0.001633 0.079228 -0.049876 0.011807 0.038069 8.232848 5.391339 0.003061 0.373327 7.391929 3.883906 11.915275 0.190877 42 O 2.020382 5.192773 2.743978 -0.879066 24.514623 0.44073768E+03 0.10162639E+05 6.587577 6.352730 0.119318 2.087167 0.994317 28.792595 76.086835 0.773585 0.343378 -1.142547 0.044161 -0.071240 0.072402 0.110758 -0.031532 0.008574 0.067799 -0.052867 -0.008634 -0.072464 -0.013076 0.085540 6.689161 6.427551 -0.447912 -0.061742 6.923243 1.511817 6.716688 0.002349 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.929841 The total net atomic charge of the unit cell is 0.000001 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= 34522 The rms potential error without charges in kcal/mol is= 7.14542 The rms potential error with partial charges in kcal/mol is= 1.14894 The RRMSE value at monopole order= 0.16079 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.14874 The RRMSE value at monopole order with cloud penetration is= 0.16077 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.59512 The RRMSE value at dipole order= 0.08329 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.57470 The RRMSE value at dipole order with cloud penetration= 0.08043 ****************************************************** 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.