42 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.589800 0.000000 0.000000 }, { 0.000000 7.481400 0.000000 }, { -2.678280 -3.740617 9.508389 }] Al 0.000000 0.000000 0.000000 1.629028 Al 3.294900 0.000000 0.000000 1.595796 C -0.082071 5.297625 5.227712 -0.071151 C 4.172710 -1.559823 5.609950 0.280129 C -1.173574 -2.008703 6.108189 -0.176131 C -0.234084 5.572180 3.848996 -0.121666 C 4.020697 -1.285268 4.231233 -0.189395 C 5.112200 6.021060 3.350756 -0.016009 C -1.022096 -2.283258 7.488807 0.638819 C 4.960723 6.295615 1.970138 0.650517 C 3.212829 2.183866 5.227712 -0.080829 C 0.877810 1.559921 5.609950 0.291570 C 2.121326 2.008809 6.108189 -0.183137 C 3.060816 1.909287 3.848996 -0.130456 C 0.725797 1.285341 4.231233 -0.196500 C 1.817300 1.460399 3.350756 -0.018561 C 2.272804 2.283389 7.488807 0.637390 C 1.665823 1.185819 1.970138 0.646689 N 3.081207 -1.385499 6.490426 -0.593841 N -0.213693 1.385612 6.490426 -0.599127 O -1.977630 -2.130631 8.260888 -0.449498 O 0.073816 -2.677524 7.926193 -0.544591 O 3.864811 6.689881 1.532752 -0.576692 O 5.916257 6.142988 1.198057 -0.565362 O 2.072480 -2.876516 9.439929 -1.151125 O 1.317270 2.130775 8.260888 -0.403485 O 3.368716 2.677662 7.926193 -0.550543 O 0.569911 0.791545 1.532752 -0.608737 O 2.621357 1.338433 1.198057 -0.579172 O -1.222420 2.876681 9.439929 -1.159831 H 0.921416 4.934930 5.628966 0.101278 H 0.646813 5.431299 3.139290 0.131361 H 3.017411 -0.922535 3.829504 0.121214 H 4.216316 2.546568 5.628966 0.104898 H 3.941740 2.050118 3.139195 0.127757 H -0.277489 0.922602 3.829504 0.119835 H 2.044701 -1.549644 6.128727 0.278367 H 3.260383 -1.084400 7.543671 0.327503 H -1.199756 1.063721 6.095163 0.283673 H -0.084986 1.570524 7.577330 0.324184 H -1.600854 -1.832039 9.261361 0.386633 H 1.639187 2.360725 9.297968 0.289197 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 Al 0.000000 0.000000 0.000000 1.629028 37.764210 0.55447477E+03 0.14236084E+05 12.738337 10.142671 -0.438140 1.779257 0.999949 31.432614 103.233113 0.342881 0.695751 -0.910849 0.005076 -0.008706 -0.003610 0.010705 -0.056791 -0.016545 -0.019512 -0.160852 0.136560 -0.124002 0.042774 0.081228 15.108711 18.984840 2.242417 2.093258 10.272580 0.806477 16.068713 0.000003 2 Al 3.294900 0.000000 0.000000 1.595796 37.928374 0.55125031E+03 0.14138409E+05 12.770775 10.107488 -0.421692 1.778754 0.999953 31.995245 105.164927 0.343626 0.694974 -0.910734 -0.003861 0.016690 0.000770 0.017148 0.057857 -0.018227 0.012298 -0.176404 0.142652 -0.131719 0.048718 0.083001 15.203816 19.000738 -2.787817 1.695319 10.707567 -0.593092 15.903144 -0.000003 3 C -0.082071 5.297625 5.227712 -0.071151 37.345944 0.55005968E+03 0.13719651E+05 9.769043 7.890851 -0.004529 1.960118 0.999070 30.756605 91.168970 0.578500 0.424492 -1.058766 -0.047579 -0.000543 0.010505 0.048728 -0.004793 0.009231 0.000700 -0.010235 -0.073436 -0.027062 0.007616 0.019446 10.637272 11.535778 -1.444940 -0.215430 6.614591 -2.310189 13.761449 0.000170 4 C 4.172710 -1.559823 5.609950 0.280129 29.754679 0.38462029E+03 0.88274826E+04 8.667307 6.806021 -0.242830 1.936375 0.999375 26.124512 75.816492 0.590902 0.451633 -1.035989 -0.055431 -0.007909 0.045395 0.072082 0.004176 -0.029815 0.011998 0.052147 0.028859 -0.037429 -0.008650 0.046080 9.612229 11.076611 -1.660192 -0.414570 5.849322 -2.009244 11.910753 0.000133 5 C -1.173574 -2.008703 6.108189 -0.176131 40.937748 0.52300067E+03 0.12869331E+05 10.364244 7.674095 -0.197938 1.926555 0.997973 29.912394 87.802069 0.589480 0.422263 -1.061144 0.022354 -0.005702 -0.054919 0.059567 -0.001682 -0.023080 0.001741 0.004912 0.023149 -0.020372 -0.006487 0.026859 12.011750 12.219253 -1.994824 0.448213 7.083003 -3.547438 16.732995 -0.000059 6 C -0.234084 5.572180 3.848996 -0.121666 36.343910 0.53864516E+03 0.13309252E+05 9.414227 7.684695 0.107116 1.993247 0.999703 30.601192 89.065164 0.602939 0.411132 -1.071711 -0.041669 0.006737 0.004026 0.042401 0.006867 -0.020728 0.003325 -0.010626 0.000636 -0.025302 0.006654 0.018648 10.191128 10.326959 -1.779236 1.281788 6.660225 -2.627013 13.586202 -0.000116 7 C 4.020697 -1.285268 4.231233 -0.189395 39.905121 0.58778553E+03 0.14871637E+05 10.090705 8.085997 -0.046410 1.945003 0.999272 31.655810 93.802234 0.580346 0.417138 -1.065843 0.011775 -0.013503 -0.026082 0.031643 0.003855 -0.003715 -0.003057 0.001445 -0.072344 -0.024684 0.008135 0.016548 11.050037 10.923550 -1.443750 -1.378205 6.593482 -2.329713 15.633080 -0.000233 8 C 5.112200 6.021060 3.350756 -0.016009 37.456715 0.44038402E+03 0.10355617E+05 9.776137 7.030825 -0.120723 1.968337 0.999105 27.503708 78.304694 0.618799 0.420932 -1.064532 0.011167 -0.015537 0.054539 0.057798 0.006655 0.000372 0.005467 -0.034446 -0.046862 -0.016386 -0.010584 0.026970 11.643097 10.334078 -1.545319 0.583999 6.318446 -3.269061 18.276767 0.000160 9 C -1.022096 -2.283258 7.488807 0.638819 20.888214 0.22161695E+03 0.44895731E+04 7.174927 5.397665 -0.125195 2.030200 0.999516 21.792994 62.001477 0.613287 0.492992 -1.000430 -0.029585 -0.009980 0.060658 0.068222 0.034646 -0.006132 0.046899 -0.032014 -0.234436 -0.095362 0.009558 0.085803 8.202227 8.185940 -1.331563 0.280814 4.954841 -2.227188 11.465899 0.000017 10 C 4.960723 6.295615 1.970138 0.650517 22.287905 0.21622305E+03 0.43411948E+04 7.448710 5.294054 -0.072939 2.053193 0.999488 21.344055 59.900585 0.627614 0.486078 -1.006793 -0.015436 0.018132 -0.050197 0.055559 0.023375 0.002191 0.037253 -0.125937 -0.275126 -0.098455 -0.021070 0.119525 8.869939 8.258918 -1.096787 0.645680 4.748273 -2.263015 13.602627 -0.000021 11 C 3.212829 2.183866 5.227712 -0.080829 37.486987 0.55682048E+03 0.13933524E+05 9.767653 7.928076 -0.019630 1.950321 0.999320 31.056767 92.268296 0.578241 0.423303 -1.059299 -0.049984 -0.002208 0.008626 0.050771 0.004493 0.008181 -0.002074 -0.009872 -0.063945 -0.023861 0.006498 0.017363 10.600845 11.298214 1.421803 -0.395401 6.659090 2.329631 13.845231 0.000126 12 C 0.877810 1.559921 5.609950 0.291570 29.647925 0.38331301E+03 0.87974443E+04 8.673003 6.813900 -0.268988 1.925288 0.999089 26.134207 76.054664 0.587535 0.454223 -1.033633 -0.049409 -0.002724 0.044832 0.066773 0.006554 -0.031634 -0.003910 0.045591 0.031518 -0.028988 -0.017617 0.046605 9.612563 10.956992 1.729903 -0.458101 5.837391 1.992546 12.043306 0.000101 13 C 2.121326 2.008809 6.108189 -0.183137 41.423809 0.52876086E+03 0.13050849E+05 10.445918 7.717691 -0.246008 1.909014 0.997782 30.124601 88.650990 0.587462 0.422422 -1.060711 0.024036 0.002158 -0.055049 0.060107 0.004366 -0.019695 -0.002905 0.021512 0.051332 -0.020206 -0.010979 0.031185 12.123951 12.208459 1.971137 0.360513 7.107856 3.567108 17.055538 -0.000022 14 C 3.060816 1.909287 3.848996 -0.130456 36.718508 0.54606802E+03 0.13544090E+05 9.476969 7.737529 0.097436 1.986633 0.999699 30.877734 90.153766 0.600640 0.411139 -1.071296 -0.042096 -0.006288 0.003122 0.042677 -0.001364 -0.022023 -0.002322 0.002922 0.013751 -0.020700 -0.003391 0.024091 10.247176 10.363757 1.758305 1.201180 6.707561 2.686896 13.670210 -0.000066 15 C 0.725797 1.285341 4.231233 -0.196500 40.294309 0.59384331E+03 0.15071003E+05 10.167209 8.136878 -0.079944 1.933464 0.999176 31.851670 94.681786 0.577246 0.418095 -1.064700 0.016804 0.007901 -0.021668 0.028536 -0.003349 -0.000730 -0.003050 0.012577 -0.059389 -0.020224 0.003201 0.017023 11.141426 10.982248 1.421089 -1.490098 6.618082 2.380815 15.823950 -0.000204 16 C 1.817300 1.460399 3.350756 -0.018561 37.666342 0.44393459E+03 0.10466514E+05 9.819774 7.064372 -0.126486 1.964328 0.999121 27.675145 79.054630 0.616259 0.421560 -1.063482 0.009860 0.014887 0.055292 0.058104 -0.009329 -0.000129 -0.004593 -0.032195 -0.043816 -0.015488 -0.010894 0.026381 11.673901 10.375198 1.531178 0.482440 6.353337 3.331362 18.293169 0.000130 17 C 2.272804 2.283389 7.488807 0.637390 21.001760 0.22144935E+03 0.44834572E+04 7.208409 5.394637 -0.121891 2.033711 0.999594 21.705241 61.648962 0.613884 0.492812 -1.000940 -0.019649 -0.003823 0.065284 0.068284 -0.021045 -0.007640 -0.051966 -0.039394 -0.201202 -0.088498 0.011245 0.077253 8.282813 8.229617 1.156569 0.177816 4.926594 2.353146 11.692227 0.000007 18 C 1.665823 1.185819 1.970138 0.646689 22.437158 0.21918263E+03 0.44188488E+04 7.473345 5.327524 -0.099895 2.038358 0.999417 21.618555 60.942869 0.625644 0.485597 -1.006301 -0.006323 -0.024486 -0.046184 0.052655 -0.023841 -0.000753 -0.027370 -0.122766 -0.290971 -0.100722 -0.016964 0.117686 8.860991 8.357786 1.091978 0.491014 4.792850 2.257487 13.432337 -0.000021 19 N 3.081207 -1.385499 6.490426 -0.593841 39.797429 0.69271896E+03 0.17868089E+05 9.343163 8.177755 0.272337 2.073425 0.997149 31.874124 88.819690 0.655908 0.362028 -1.128576 0.049781 -0.035113 -0.033595 0.069568 -0.002199 -0.031893 0.045551 0.215154 0.170734 -0.146352 0.041008 0.105344 9.797545 13.664171 -0.289210 -1.529337 6.272805 0.123860 9.455658 -0.000026 20 N -0.213693 1.385612 6.490426 -0.599127 40.553624 0.69161791E+03 0.17852739E+05 9.473524 8.179517 0.230130 2.057846 0.996984 32.100517 89.813871 0.654104 0.362761 -1.126733 0.044088 0.020160 -0.047114 0.067601 0.047615 -0.030117 0.008591 0.198815 0.119198 -0.131439 0.028885 0.102553 9.968846 13.148533 1.734492 -1.440599 6.741391 1.118055 10.016615 -0.000041 21 O -1.977630 -2.130631 8.260888 -0.449498 29.814566 0.45685413E+03 0.10583139E+05 7.618535 6.564145 -0.088649 2.060774 0.994789 25.461284 66.488250 0.747582 0.353680 -1.139077 0.013630 0.005711 -0.077429 0.078827 0.012914 -0.019935 0.067738 -0.022076 0.064269 -0.068782 -0.011113 0.079894 8.213647 8.215229 -0.055860 -1.729224 5.447113 -1.185775 10.978598 -0.000003 22 O 0.073816 -2.677524 7.926193 -0.544591 41.144768 0.60051948E+03 0.14875712E+05 9.620754 7.690152 -0.067673 2.037689 0.996275 27.694432 74.462907 0.669548 0.369296 -1.128329 0.019165 0.049380 -0.023727 0.058040 0.020746 0.064768 0.044848 -0.023654 -0.232456 -0.114793 0.020027 0.094766 10.996397 13.347749 -3.623342 4.615141 7.965371 -3.647220 11.676071 -0.000014 23 O 3.864811 6.689881 1.532752 -0.576692 40.708474 0.56846026E+03 0.13900512E+05 9.515881 7.410457 -0.048387 2.040586 0.997289 27.693182 74.166960 0.691440 0.362261 -1.132889 0.033792 0.004569 0.076169 0.083453 0.017475 0.029777 0.028416 -0.065352 -0.270991 -0.101341 0.012143 0.089198 11.015976 12.468179 -3.336522 4.668063 7.080432 -2.942916 13.499317 0.000018 24 O 5.916257 6.142988 1.198057 -0.565362 35.055716 0.52365319E+03 0.12521560E+05 8.507562 7.078474 -0.024129 2.049844 0.997713 27.230598 71.683192 0.713879 0.358812 -1.137700 0.015144 -0.042694 0.037861 0.059039 0.021577 -0.062400 0.067504 -0.008167 -0.130811 -0.116124 0.042404 0.073720 9.396315 10.263760 0.762474 -3.942819 6.007659 -1.237407 11.917525 0.000013 25 O 2.072480 -2.876516 9.439929 -1.151125 61.144263 0.12117085E+04 0.35398602E+05 11.966018 10.383967 0.064413 1.951984 0.997043 37.663233 106.248232 0.628288 0.333703 -1.169553 -0.013369 0.225290 0.033821 0.228206 -0.036372 0.014007 0.001053 -0.057445 0.198168 -0.080540 0.012834 0.067706 13.236845 20.382704 0.468491 -0.455925 9.400915 -0.936855 9.926917 0.000000 26 O 1.317270 2.130775 8.260888 -0.403485 29.802073 0.42081343E+03 0.95794408E+04 7.749065 6.343754 -0.186485 2.035437 0.994746 25.068581 65.548665 0.750276 0.358620 -1.131648 0.033485 -0.048339 -0.044114 0.073512 -0.006723 -0.009005 -0.049857 -0.008289 0.119185 -0.049311 -0.019945 0.069257 8.579360 8.316987 0.301851 -1.412788 5.618942 2.362728 11.802152 0.000008 27 O 3.368716 2.677662 7.926193 -0.550543 40.996379 0.60090185E+03 0.14881576E+05 9.584129 7.682402 -0.070393 2.037632 0.995958 27.677852 74.311770 0.671489 0.368317 -1.129532 0.017457 -0.051261 -0.026460 0.060270 -0.010021 0.058046 -0.047193 -0.020336 -0.222706 -0.110500 0.027398 0.083103 10.918262 13.379413 3.404295 4.572514 7.701035 3.450768 11.674339 -0.000001 28 O 0.569911 0.791545 1.532752 -0.608737 41.926124 0.59531600E+03 0.14730652E+05 9.679279 7.583359 -0.039557 2.032674 0.997595 28.300968 76.320545 0.683321 0.362249 -1.132554 0.036417 -0.013204 0.075646 0.084987 -0.025799 0.033596 -0.015323 -0.053773 -0.289834 -0.105889 0.016300 0.089589 11.136425 12.962881 3.507761 4.832816 7.326235 3.087204 13.120158 0.000019 29 O 2.621357 1.338433 1.198057 -0.579172 36.025903 0.53792129E+03 0.12953245E+05 8.669035 7.173895 -0.001038 2.050550 0.998010 27.566447 72.891422 0.708963 0.358775 -1.137398 0.023536 0.030795 0.045441 0.059725 -0.009439 -0.070708 -0.058133 -0.009435 -0.136017 -0.112436 0.032753 0.079684 9.609280 10.508206 -0.889530 -4.203912 6.162450 1.254696 12.157183 0.000004 30 O -1.222420 2.876681 9.439929 -1.159831 61.852784 0.12228557E+04 0.35800341E+05 12.055896 10.426206 0.041796 1.944976 0.996744 37.761467 106.582424 0.627604 0.333356 -1.170046 -0.016779 -0.195683 0.040367 0.200506 0.037308 0.015629 0.002238 -0.047002 0.195013 -0.077716 0.009999 0.067717 13.353285 20.686784 -0.487416 -0.682462 9.213106 0.994808 10.159964 -0.000006 31 H 0.921416 4.934930 5.628966 0.101278 1.454071 0.11868296E+02 0.12988627E+03 2.172191 2.040840 -1.575631 2.088539 0.990407 4.597224 14.041724 0.425276 1.316015 -0.696956 0.044523 -0.024779 0.015317 0.053206 -0.010066 -0.002429 -0.000539 0.026157 0.000523 -0.016691 -0.000000 0.016691 2.232623 2.903882 -0.144841 0.421784 1.944867 -0.111897 1.849121 -0.000015 32 H 0.646813 5.431299 3.139290 0.131361 1.466140 0.12470311E+02 0.13632009E+03 2.096281 2.033595 -1.193951 2.278740 0.995683 4.037852 11.794312 0.450548 1.243606 -0.716497 0.045123 -0.007414 -0.042911 0.062709 -0.008401 -0.013982 -0.001637 0.028823 0.011031 -0.019977 -0.003696 0.023674 2.094002 2.359822 -0.093463 -0.420973 1.771284 0.006811 2.150898 -0.000008 33 H 3.017411 -0.922535 3.829504 0.121214 1.459272 0.12514318E+02 0.13885058E+03 2.173483 2.096355 -1.674140 2.044985 0.991438 4.641830 14.298346 0.419191 1.316902 -0.696500 -0.043572 0.015205 -0.022575 0.051375 -0.006437 0.005931 -0.005304 0.024788 0.013169 -0.016879 0.000748 0.016130 2.193011 2.666009 -0.365604 0.281308 1.934442 -0.191032 1.978583 -0.000001 34 H 4.216316 2.546568 5.628966 0.104898 1.485390 0.12531354E+02 0.13877600E+03 2.178856 2.080846 -1.547346 2.088400 0.993607 4.668087 14.260960 0.426851 1.295726 -0.700895 0.047119 0.024714 0.016730 0.055775 0.012557 -0.003583 0.002123 0.022643 0.008017 -0.018785 0.002767 0.016018 2.217609 2.804817 0.242398 0.357929 1.973693 0.148091 1.874318 -0.000015 35 H 3.941740 2.050118 3.139195 0.127757 1.485074 0.12674714E+02 0.13906446E+03 2.109873 2.046421 -1.191548 2.276759 0.995889 4.068753 11.891223 0.450552 1.239033 -0.717438 0.045880 0.006578 -0.042960 0.063197 0.009258 -0.013449 0.001740 0.030367 0.014638 -0.021496 -0.002345 0.023841 2.107981 2.378573 0.088294 -0.428402 1.781193 -0.002941 2.164178 -0.000010 36 H -0.277489 0.922602 3.829504 0.119835 1.460308 0.12542944E+02 0.13923944E+03 2.173150 2.097875 -1.666588 2.046434 0.991838 4.652542 14.332226 0.419327 1.315803 -0.696687 -0.041549 -0.013921 -0.022657 0.049330 0.005596 0.005915 0.004319 0.025874 0.014803 -0.017013 0.001191 0.015822 2.191156 2.657929 0.362714 0.274204 1.928707 0.187742 1.986830 -0.000002 37 H 2.044701 -1.549644 6.128727 0.278367 1.004676 0.74178786E+01 0.73455769E+02 1.819536 1.705627 -1.727106 2.080747 0.995587 3.881514 11.940752 0.420572 1.470686 -0.666104 -0.028444 -0.008289 -0.004122 0.029912 -0.002663 -0.009478 0.012119 0.021677 0.039241 -0.021628 -0.000965 0.022594 1.875609 2.632995 0.283122 0.277135 1.533047 0.048144 1.460786 -0.000002 38 H 3.260383 -1.084400 7.543671 0.327503 0.846255 0.64037384E+01 0.60599243E+02 1.593526 1.571923 -1.462955 2.254177 0.997262 3.132699 9.158835 0.447314 1.446973 -0.674618 0.003185 0.011240 0.042463 0.044041 0.002386 -0.007207 0.019685 0.020422 0.027541 -0.026846 0.004933 0.021913 1.588133 1.465060 -0.076710 0.123429 1.462681 0.051935 1.836659 -0.000002 39 H -1.199756 1.063721 6.095163 0.283673 1.006605 0.77537702E+01 0.77749123E+02 1.827925 1.753607 -1.925305 2.003736 0.992837 3.920663 12.194383 0.410715 1.487246 -0.663282 -0.032984 -0.009463 -0.007373 0.035098 0.011359 -0.009933 0.001962 0.027836 0.043001 -0.025837 0.004047 0.021790 1.858637 2.392363 0.178325 0.230474 1.677681 0.073293 1.505868 0.000001 40 H -0.084986 1.570524 7.577330 0.324184 0.966899 0.72438940E+01 0.70581391E+02 1.701024 1.632778 -1.744932 2.085081 0.996516 3.479991 10.269636 0.455485 1.380110 -0.683746 -0.000665 0.001977 0.033385 0.033450 0.006508 -0.009091 -0.010083 0.021558 0.022453 -0.018792 -0.001558 0.020351 1.721252 1.638295 0.119808 0.170040 1.475254 0.256266 2.050208 -0.000005 41 H -1.600854 -1.832039 9.261361 0.386633 0.903687 0.67073669E+01 0.64210572E+02 1.655664 1.594882 -1.597024 2.188504 0.999380 3.128856 9.200024 0.449899 1.422120 -0.677560 0.005208 0.037575 0.027542 0.046878 0.002655 -0.006126 0.016275 -0.011635 -0.010136 -0.018144 -0.001172 0.019316 1.691743 1.382111 0.020354 0.144625 1.427473 0.028764 2.265644 -0.000002 42 H 1.639187 2.360725 9.297968 0.289197 1.280181 0.93612101E+01 0.96218948E+02 1.934732 1.752299 -1.572402 2.085730 0.999709 4.003726 11.719914 0.484464 1.230031 -0.711252 0.008098 -0.030772 0.018123 0.036619 -0.002738 -0.002558 -0.012487 -0.010762 -0.011552 -0.013296 -0.002153 0.015448 2.064237 1.609603 -0.057803 0.140813 1.634019 0.361828 2.949089 -0.000011 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000001 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= 318 The rms potential error without charges in kcal/mol is= 1.95245 The rms potential error with partial charges in kcal/mol is= 0.84018 The RRMSE value at monopole order= 0.43032 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.83895 The RRMSE value at monopole order with cloud penetration is= 0.42969 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.29010 The RRMSE value at dipole order= 0.14858 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.28569 The RRMSE value at dipole order with cloud penetration= 0.14632 ****************************************************** 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.