146 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.458800 0.000000 0.000000 }, { -0.116674 13.458294 0.000000 }, { -6.228167 -6.282395 14.655878 }] Cd 6.816114 3.471147 3.663969 0.422728 Cd 0.297845 3.704752 10.991908 0.422723 H 6.580865 1.720942 0.826592 0.051464 H 9.855379 3.164057 2.737718 0.059524 H 1.814714 -5.774752 13.980242 0.108983 H 11.284866 2.059136 1.280924 0.119524 H 3.905449 6.768688 13.659278 0.145004 H 4.332444 -5.526726 12.999764 0.147435 H 5.563280 3.738233 6.628854 0.072015 H 6.135213 6.495448 4.033298 0.072701 H 5.033157 5.383797 8.249794 0.122563 H 5.697106 8.146943 5.583890 0.122789 H 4.566047 7.578943 8.893187 0.139114 H 5.878772 8.324761 8.503340 0.141599 H 8.564215 3.721561 6.501347 0.051463 H 7.149541 0.434659 4.590221 0.059524 H 9.790142 2.270117 8.003575 0.108982 H 8.266812 -0.985196 6.047015 0.119524 H -2.734702 0.070722 8.324539 0.145004 H 9.563952 -0.249669 8.984053 0.147434 H 6.538178 4.721619 0.699085 0.072014 H 3.786024 4.125806 3.294641 0.072700 H -1.340087 -1.044938 13.734023 0.122562 H 2.130793 4.549580 1.744049 0.122788 H -3.539200 -0.596875 13.090630 0.139113 H -4.273610 -1.916017 13.480477 0.141599 H 0.533094 5.454957 13.829286 0.051464 H -2.741420 4.011842 11.918160 0.059524 H 5.299245 12.950651 0.675636 0.108983 H -4.170907 5.116763 13.374954 0.119525 H 3.208510 0.407211 0.996600 0.145004 H 2.781515 12.702625 1.656114 0.147434 H 1.550679 3.437666 8.027024 0.072015 H 0.978746 0.680451 10.622580 0.072702 H 2.080802 1.792102 6.406084 0.122563 H 1.416853 -0.971044 9.071988 0.122789 H 2.547912 -0.403044 5.762691 0.139114 H 1.235187 -1.148862 6.152538 0.141599 H -1.450256 3.454338 8.154531 0.051463 H -0.035582 6.741240 10.065657 0.059523 H -2.676183 4.905782 6.652303 0.108982 H -1.152853 8.161095 8.608863 0.119523 H 9.848661 7.105177 6.331339 0.145003 H -2.449993 7.425568 5.671825 0.147434 H 0.575781 2.454280 13.956793 0.072017 H 3.327935 3.050093 11.361237 0.072702 H 8.454046 8.220837 0.921855 0.122564 H 4.983166 2.626319 12.911829 0.122790 H 10.653159 7.772774 1.565248 0.139115 H 11.387569 9.091916 1.175401 0.141599 C 7.663178 1.769500 0.964796 0.078539 C 9.481386 2.621996 2.003898 0.064996 C 8.445200 1.078549 0.059649 -0.231225 C 10.333997 1.957176 1.141400 -0.209686 C 9.813129 1.139889 0.155792 0.181561 C 4.436517 -5.927045 13.829726 -0.307474 C 5.878638 -6.099042 14.253574 -0.041848 C 12.373584 12.645317 0.478075 0.113143 C 0.226175 12.472867 0.862792 0.115591 C 5.558127 4.675752 6.446095 0.050127 C 5.921223 6.309191 4.912064 0.053355 C 5.235770 5.608810 7.408400 -0.230911 C 5.621839 7.291217 5.818530 -0.234722 C 5.302499 6.953348 7.118800 0.177789 C 5.044835 7.981802 8.197326 -0.286801 C 4.256508 9.180923 7.733321 -0.054982 C 2.873007 9.196735 7.777435 0.113567 C 2.263385 -3.155176 7.396968 0.111554 C 8.525041 2.638867 6.363143 0.078539 C 7.688339 0.813337 5.324041 0.064998 C 9.222745 1.862864 7.268290 -0.231224 C 8.360525 -0.033479 6.186539 -0.209686 C 9.173266 0.494455 7.172147 0.181563 C -3.493642 -0.350267 8.154091 -0.307474 C -3.309150 -1.790843 7.730243 -0.041848 C -2.309533 -2.165644 6.849864 0.113143 C -2.242395 9.982803 6.465147 0.115591 C 5.600650 4.718644 0.881844 0.050130 C 3.970419 4.341402 2.415875 0.053356 C -1.563335 -1.249494 14.575417 -0.230911 C 2.985834 4.632261 1.509409 -0.234722 C 3.320923 4.954519 0.209139 0.177793 C -3.937893 -1.079138 13.786491 -0.286801 C -5.143803 -0.301236 14.250496 -0.054982 C -5.171608 1.082076 14.206382 0.113567 C -6.284246 1.798754 14.586849 0.111555 C -0.549219 5.406399 13.691082 0.078537 C -2.367427 4.553903 12.651980 0.064995 C -1.331241 6.097350 14.596229 -0.231225 C -3.220038 5.218723 13.514478 -0.209687 C -2.699170 6.036010 14.500086 0.181561 C 2.794116 -0.355350 0.826152 -0.307475 C 1.351995 -0.183353 0.402304 -0.041838 C -5.259625 -5.469418 14.177803 0.113141 C 6.887784 -5.296968 13.793086 0.115599 C 1.555832 2.500147 8.209783 0.050128 C 1.192736 0.866708 9.743814 0.053355 C 1.878189 1.567089 7.247478 -0.230910 C 1.492120 -0.115318 8.837348 -0.234722 C 1.811460 0.222551 7.537078 0.177790 C 2.069124 -0.805903 6.458552 -0.286802 C 2.857451 -2.005024 6.922557 -0.054979 C 4.240952 -2.020836 6.878443 0.113566 C 4.967248 -3.127219 7.258910 0.111557 C -1.411082 4.537032 8.292735 0.078539 C -0.574380 6.362562 9.331837 0.064999 C -2.108786 5.313035 7.387588 -0.231224 C -1.246566 7.209378 8.469339 -0.209686 C -2.059307 6.681444 7.483731 0.181565 C -2.851199 7.526166 6.501787 -0.307474 C -3.035691 8.966742 6.925635 -0.041839 C 9.423492 9.341543 7.806014 0.113141 C 9.356354 -2.806904 8.190731 0.115599 C 1.513309 2.457255 13.774034 0.050125 C 3.143540 2.834497 12.240003 0.053352 C 8.677294 8.425393 0.080461 -0.230911 C 4.128125 2.543638 13.146469 -0.234723 C 3.793036 2.221380 14.446739 0.177785 C 11.051852 8.255037 0.869387 -0.286802 C 12.257762 7.477135 0.405382 -0.054979 C 12.285567 6.093823 0.449496 0.113566 C -0.060595 5.377145 0.069029 0.111557 N 8.155743 2.515881 1.942197 -0.252016 N 5.921947 5.003098 5.208992 -0.253852 N 7.782958 2.139850 5.385742 -0.252015 N 5.276470 4.352000 2.118947 -0.253849 N -1.041784 4.660018 12.713681 -0.252014 N 1.192012 2.172801 9.446886 -0.253849 N -0.668999 5.036049 9.270136 -0.252012 N 1.837489 2.823899 12.536931 -0.253852 F 11.436572 11.820430 0.978280 -0.108489 F 0.501431 11.499629 1.758998 -0.122273 F 2.212093 8.112470 8.223413 -0.122092 F 0.918213 -3.209309 7.497508 -0.117942 F -1.492800 -1.221517 6.349659 -0.108489 F -1.266808 9.715994 5.568941 -0.122274 F -4.093113 1.752365 13.760404 -0.122093 F -6.241776 3.144345 14.486309 -0.117942 F -4.322613 -4.644531 13.677598 -0.108489 F 6.612528 -4.323730 12.896880 -0.122274 F 4.901866 -0.936571 6.432465 -0.122092 F 6.312420 -3.073086 7.158370 -0.117942 F 8.606759 8.397416 8.306219 -0.108489 F 8.380767 -2.540095 9.086937 -0.122274 F 11.207072 5.423534 0.895474 -0.122092 F -0.103065 4.031554 0.169569 -0.117942 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 Cd 6.816114 3.471147 3.663969 0.422728 305.551979 0.76304300E+04 0.33720211E+06 34.898214 27.733969 0.512176 1.782277 0.998128 98.414202 293.695206 0.366656 0.378013 -1.187183 -0.012321 0.012200 -0.000002 0.017339 -0.030504 -0.060990 -0.061520 0.000527 0.011361 -0.102804 0.028611 0.074193 42.848187 38.155809 -18.251447 2.587027 37.839391 2.609684 52.549360 0.231204 2 Cd 0.297845 3.704752 10.991908 0.422723 305.560042 0.76306731E+04 0.33721571E+06 34.898842 27.734440 0.512154 1.782266 0.998128 98.415398 293.700502 0.366652 0.378013 -1.187182 0.012310 -0.012212 -0.000001 0.017340 -0.030538 -0.060993 -0.061524 0.000537 0.011418 -0.102827 0.028636 0.074191 42.848981 38.156570 -18.251835 2.587175 37.840095 2.609680 52.550277 0.231207 3 H 6.580865 1.720942 0.826592 0.051464 2.475120 0.20862386E+02 0.25973553E+03 2.957950 2.609723 -1.705104 1.999121 0.991625 5.132349 16.072506 0.401867 1.224211 -0.718303 -0.051454 0.001771 -0.020719 0.055497 -0.001977 0.017444 0.022485 0.029120 -0.040710 -0.037027 0.006870 0.030158 3.204061 4.920811 0.104365 0.285865 2.454939 0.202073 2.236433 0.007294 4 H 9.855379 3.164057 2.737718 0.059524 2.340139 0.19765593E+02 0.24328174E+03 2.901440 2.591308 -1.688588 2.045451 0.990256 4.763347 14.932135 0.390613 1.273971 -0.709719 0.025632 0.009174 0.031470 0.041611 0.008905 0.007654 -0.001898 0.065558 0.013527 -0.036430 0.002858 0.033572 3.040731 2.590650 0.466503 0.444081 2.904466 0.991450 3.627078 0.011913 5 H 1.814714 -5.774752 13.980242 0.108983 1.727351 0.13853969E+02 0.15674829E+03 2.419390 2.203110 -1.420756 2.179458 0.992552 4.261536 13.003649 0.412048 1.313800 -0.701021 -0.008345 -0.020468 -0.021015 0.030499 -0.000486 -0.003362 0.010930 0.021858 -0.027823 -0.018957 0.002739 0.016218 2.543161 2.585727 0.518401 0.503806 2.427363 0.750849 2.616392 0.004290 6 H 11.284866 2.059136 1.280924 0.119524 1.492635 0.11830555E+02 0.12834859E+03 2.183120 2.032579 -1.315905 2.248360 0.994155 3.893685 11.538364 0.431121 1.309547 -0.703369 0.034411 0.008092 0.010128 0.036772 0.003424 0.008902 0.012949 0.021687 0.011388 -0.019899 0.000460 0.019439 2.262332 3.205890 0.080972 -0.044878 1.838644 0.112764 1.742461 0.000325 7 H 3.905449 6.768688 13.659278 0.145004 0.868337 0.61765921E+01 0.57231606E+02 1.555697 1.492920 -0.739350 2.550563 0.999845 3.222763 8.964125 0.488499 1.353180 -0.694320 -0.013776 -0.018209 -0.008165 0.024249 0.001169 -0.003764 0.002893 0.004000 -0.027929 -0.010855 0.003298 0.007557 1.588024 1.565847 0.239723 0.050466 1.865544 0.104794 1.332681 0.002180 8 H 4.332444 -5.526726 12.999764 0.147435 0.992404 0.73751277E+01 0.70840405E+02 1.656025 1.597530 -0.682589 2.572319 0.999904 3.199921 8.818029 0.491400 1.297656 -0.707521 -0.009429 0.006266 -0.021188 0.024023 -0.007336 0.001935 -0.004699 0.004721 0.010663 -0.010052 0.000677 0.009375 1.680503 1.493507 -0.011423 0.025532 1.522896 -0.284080 2.025107 0.004378 9 H 5.563280 3.738233 6.628854 0.072015 1.741578 0.13469413E+02 0.15094285E+03 2.410828 2.159451 -1.443858 2.178718 0.992394 4.198798 12.645074 0.420991 1.298283 -0.704903 0.007111 -0.044736 0.009306 0.046244 -0.006674 -0.010791 -0.009362 -0.039906 0.033502 -0.030296 0.007943 0.022353 2.556551 1.915608 -0.124367 -0.079904 3.792095 -0.269783 1.961951 0.005626 10 H 6.135213 6.495448 4.033298 0.072701 1.559838 0.11974378E+02 0.13068236E+03 2.266469 2.057004 -1.241245 2.270699 0.994129 4.077429 12.234731 0.423539 1.325100 -0.699255 0.001197 0.008734 -0.042016 0.042930 0.003724 -0.000975 -0.006850 -0.050322 0.036379 -0.031503 0.007957 0.023546 2.360962 1.772012 0.054839 -0.321352 1.910506 -0.095802 3.400369 0.005036 11 H 5.033157 5.383797 8.249794 0.122563 1.118373 0.82387160E+01 0.81473037E+02 1.791013 1.691558 -0.884635 2.466854 0.999394 3.404344 9.563429 0.475561 1.302404 -0.705866 -0.003736 -0.004401 0.030205 0.030752 -0.001628 -0.001108 0.001106 -0.029507 0.023192 -0.018750 0.007393 0.011356 1.825611 1.470267 0.055223 -0.269459 1.705445 -0.203799 2.301122 0.001603 12 H 5.697106 8.146943 5.583890 0.122789 1.120714 0.83122416E+01 0.82586156E+02 1.806847 1.708962 -1.058506 2.385554 0.997776 3.473922 9.860818 0.467885 1.317582 -0.702092 0.006773 0.030646 -0.009045 0.032663 0.003719 -0.008412 -0.004810 -0.023147 0.033261 -0.019651 0.003173 0.016478 1.845535 1.429604 -0.009368 -0.067503 2.532102 -0.046247 1.574898 0.001432 13 H 4.566047 7.578943 8.893187 0.139114 1.064228 0.80085282E+01 0.78966095E+02 1.769466 1.689905 -0.875217 2.476582 0.998842 3.413424 9.706227 0.464531 1.337221 -0.698309 -0.012801 -0.010254 0.015043 0.022255 -0.005266 -0.000301 0.001487 -0.012404 0.005993 -0.009140 0.001597 0.007543 1.807906 1.711034 0.097835 -0.313971 1.726250 -0.230908 1.986432 0.001187 14 H 5.878772 8.324761 8.503340 0.141599 1.080550 0.81166234E+01 0.80390943E+02 1.787256 1.699492 -1.026477 2.399635 0.997480 3.504966 10.025598 0.463426 1.334424 -0.697890 0.021205 0.012256 0.007099 0.025500 -0.001634 0.005627 0.001925 -0.001921 0.002382 -0.006846 0.001355 0.005492 1.833441 2.239103 0.259090 0.270257 1.673414 0.101287 1.587805 0.004654 15 H 8.564215 3.721561 6.501347 0.051463 2.475149 0.20862674E+02 0.25973998E+03 2.957970 2.609739 -1.705114 1.999115 0.991625 5.132380 16.072625 0.401866 1.224209 -0.718304 -0.002216 0.051436 0.020720 0.055497 -0.002229 0.022333 0.017639 -0.029048 -0.040712 -0.037028 0.006870 0.030159 3.204084 2.453330 0.082974 0.199590 4.922476 0.287608 2.236447 0.007295 16 H 7.149541 0.434659 4.590221 0.059524 2.340118 0.19765381E+02 0.24327850E+03 2.901426 2.591297 -1.688578 2.045457 0.990256 4.763323 14.932044 0.390613 1.273973 -0.709718 -0.008951 -0.025710 -0.031470 0.041611 0.008334 -0.001964 0.007637 -0.065856 0.013527 -0.036429 0.002858 0.033571 3.040716 2.896339 0.469150 0.987556 2.598749 0.452658 3.627059 0.011913 17 H 9.790142 2.270117 8.003575 0.108982 1.727335 0.13853813E+02 0.15674604E+03 2.419374 2.203096 -1.420744 2.179464 0.992552 4.261510 13.003536 0.412050 1.313799 -0.701021 0.020395 0.008522 0.021015 0.030499 -0.000676 0.010958 -0.003267 -0.021838 -0.027822 -0.018957 0.002739 0.016218 2.543142 2.418370 0.516944 0.746446 2.594682 0.510290 2.616375 0.004291 18 H 8.266812 -0.985196 6.047015 0.119524 1.492633 0.11830537E+02 0.12834834E+03 2.183118 2.032577 -1.315903 2.248360 0.994155 3.893683 11.538354 0.431121 1.309546 -0.703369 -0.007793 -0.034480 -0.010128 0.036772 0.003236 0.012871 0.009014 -0.021803 0.011388 -0.019899 0.000460 0.019439 2.262330 1.837341 0.069108 0.113148 3.207188 -0.043899 1.742460 0.000326 19 H -2.734702 0.070722 8.324539 0.145004 0.868336 0.61765828E+01 0.57231480E+02 1.555695 1.492917 -0.739349 2.550563 0.999845 3.222757 8.964096 0.488500 1.353177 -0.694320 0.018089 0.013934 0.008165 0.024249 0.001135 0.002926 -0.003739 -0.004040 -0.027928 -0.010855 0.003298 0.007557 1.588021 1.861361 0.242284 0.104353 1.570023 0.051372 1.332678 0.002181 20 H 9.563952 -0.249669 8.984053 0.147434 0.992403 0.73751139E+01 0.70840237E+02 1.656024 1.597529 -0.682589 2.572319 0.999904 3.199917 8.818015 0.491400 1.297657 -0.707521 -0.006347 0.009374 0.021188 0.024023 -0.007376 -0.004715 0.001895 -0.004465 0.010663 -0.010052 0.000677 0.009375 1.680502 1.523091 -0.011166 -0.284291 1.493310 0.023068 2.025106 0.004378 21 H 6.538178 4.721619 0.699085 0.072014 1.741558 0.13469231E+02 0.15094027E+03 2.410809 2.159435 -1.443837 2.178728 0.992394 4.198772 12.644962 0.420993 1.298282 -0.704903 0.044795 -0.006723 -0.009306 0.046243 -0.006328 -0.009268 -0.010871 0.040129 0.033499 -0.030294 0.007942 0.022352 2.556529 3.794072 -0.108079 -0.269077 1.913579 -0.082238 1.961936 0.005626 22 H 3.786024 4.125806 3.294641 0.072700 1.559814 0.11974147E+02 0.13067910E+03 2.266439 2.056980 -1.241216 2.270713 0.994130 4.077387 12.234537 0.423543 1.325094 -0.699256 -0.008724 -0.001273 0.042015 0.042930 0.004159 -0.006841 -0.001034 0.050183 0.036377 -0.031502 0.007957 0.023545 2.360930 1.909521 0.056030 -0.093012 1.772953 -0.322163 3.400316 0.005037 23 H -1.340087 -1.044938 13.734023 0.122562 1.118374 0.82387233E+01 0.81473084E+02 1.791010 1.691556 -0.884626 2.466857 0.999394 3.404343 9.563408 0.475563 1.302398 -0.705867 0.004369 0.003773 -0.030205 0.030751 -0.001372 0.001116 -0.001098 0.029559 0.023192 -0.018750 0.007393 0.011356 1.825608 1.704467 0.057253 -0.201455 1.471240 -0.271215 2.301118 0.001605 24 H 2.130793 4.549580 1.744049 0.122788 1.120702 0.83121151E+01 0.82584490E+02 1.806825 1.708942 -1.058486 2.385562 0.997776 3.473894 9.860677 0.467891 1.317572 -0.702095 -0.030586 -0.007039 0.009045 0.032663 0.003918 -0.004737 -0.008453 0.023014 0.033260 -0.019650 0.003173 0.016477 1.845512 2.532146 0.000190 -0.045660 1.429510 -0.067900 1.574880 0.001433 25 H -3.539200 -0.596875 13.090630 0.139113 1.064231 0.80085569E+01 0.78966430E+02 1.769467 1.689907 -0.875214 2.476582 0.998842 3.413428 9.706234 0.464532 1.337219 -0.698310 0.010142 0.012889 -0.015043 0.022255 -0.005158 0.001489 -0.000288 0.012584 0.005993 -0.009140 0.001597 0.007543 1.807907 1.724554 0.097953 -0.228178 1.712733 -0.315961 1.986434 0.001188 26 H -4.273610 -1.916017 13.480477 0.141599 1.080546 0.81165873E+01 0.80390503E+02 1.787253 1.699489 -1.026473 2.399638 0.997480 3.504957 10.025570 0.463426 1.334426 -0.697890 -0.012072 -0.021310 -0.007099 0.025500 -0.001617 0.001876 0.005644 0.001978 0.002381 -0.006847 0.001355 0.005492 1.833438 1.668961 0.254147 0.098940 2.243549 0.271124 1.587802 0.004654 27 H 0.533094 5.454957 13.829286 0.051464 2.475192 0.20863109E+02 0.25974689E+03 2.958006 2.609767 -1.705137 1.999103 0.991625 5.132443 16.072894 0.401864 1.224210 -0.718303 0.051453 -0.001770 0.020720 0.055497 -0.001977 0.017445 0.022486 0.029121 -0.040716 -0.037030 0.006871 0.030160 3.204127 4.920927 0.104368 0.285873 2.454983 0.202080 2.236471 0.007293 28 H -2.741420 4.011842 11.918160 0.059524 2.340165 0.19765860E+02 0.24328592E+03 2.901463 2.591327 -1.688600 2.045445 0.990256 4.763382 14.932287 0.390611 1.273972 -0.709718 -0.025632 -0.009173 -0.031469 0.041611 0.008905 0.007654 -0.001899 0.065560 0.013527 -0.036431 0.002859 0.033573 3.040756 2.590671 0.466508 0.444087 2.904489 0.991461 3.627108 0.011914 29 H 5.299245 12.950651 0.675636 0.108983 1.727336 0.13853830E+02 0.15674631E+03 2.419376 2.203099 -1.420749 2.179462 0.992552 4.261516 13.003567 0.412049 1.313801 -0.701021 0.008345 0.020468 0.021015 0.030500 -0.000486 -0.003362 0.010931 0.021858 -0.027821 -0.018958 0.002740 0.016218 2.543145 2.585710 0.518394 0.503799 2.427348 0.750841 2.616377 0.004290 30 H -4.170907 5.116763 13.374954 0.119525 1.492641 0.11830613E+02 0.12834940E+03 2.183127 2.032585 -1.315912 2.248356 0.994155 3.893695 11.538410 0.431120 1.309548 -0.703369 -0.034411 -0.008092 -0.010128 0.036772 0.003425 0.008902 0.012949 0.021687 0.011388 -0.019899 0.000460 0.019439 2.262340 3.205904 0.080972 -0.044879 1.838649 0.112764 1.742466 0.000325 31 H 3.208510 0.407211 0.996600 0.145004 0.868334 0.61765577E+01 0.57231172E+02 1.555690 1.492913 -0.739349 2.550564 0.999845 3.222748 8.964056 0.488502 1.353175 -0.694321 0.013777 0.018209 0.008165 0.024249 0.001169 -0.003764 0.002893 0.004000 -0.027928 -0.010855 0.003298 0.007557 1.588016 1.565839 0.239720 0.050465 1.865533 0.104793 1.332675 0.002180 32 H 2.781515 12.702625 1.656114 0.147434 0.992402 0.73751039E+01 0.70840093E+02 1.656020 1.597526 -0.682588 2.572319 0.999904 3.199915 8.817997 0.491401 1.297654 -0.707521 0.009429 -0.006266 0.021188 0.024023 -0.007336 0.001936 -0.004699 0.004721 0.010663 -0.010051 0.000677 0.009375 1.680498 1.493503 -0.011423 0.025532 1.522892 -0.284078 2.025101 0.004378 33 H 1.550679 3.437666 8.027024 0.072015 1.741579 0.13469421E+02 0.15094296E+03 2.410829 2.159451 -1.443860 2.178717 0.992394 4.198798 12.645073 0.420991 1.298282 -0.704903 -0.007111 0.044736 -0.009306 0.046244 -0.006675 -0.010791 -0.009362 -0.039906 0.033503 -0.030296 0.007942 0.022353 2.556552 1.915608 -0.124366 -0.079904 3.792096 -0.269784 1.961952 0.005626 34 H 0.978746 0.680451 10.622580 0.072702 1.559848 0.11974479E+02 0.13068380E+03 2.266482 2.057016 -1.241252 2.270696 0.994129 4.077450 12.234830 0.423537 1.325103 -0.699254 -0.001197 -0.008734 0.042015 0.042930 0.003724 -0.000975 -0.006850 -0.050323 0.036378 -0.031504 0.007958 0.023546 2.360976 1.772021 0.054839 -0.321354 1.910517 -0.095802 3.400391 0.005035 35 H 2.080802 1.792102 6.406084 0.122563 1.118365 0.82386386E+01 0.81472032E+02 1.791001 1.691547 -0.884628 2.466858 0.999394 3.404325 9.563343 0.475564 1.302399 -0.705867 0.003736 0.004401 -0.030205 0.030752 -0.001628 -0.001108 0.001106 -0.029507 0.023192 -0.018749 0.007393 0.011356 1.825599 1.470258 0.055222 -0.269456 1.705433 -0.203796 2.301105 0.001603 36 H 1.416853 -0.971044 9.071988 0.122789 1.120710 0.83122079E+01 0.82585735E+02 1.806843 1.708958 -1.058501 2.385556 0.997776 3.473916 9.860795 0.467886 1.317582 -0.702092 -0.006774 -0.030646 0.009045 0.032663 0.003719 -0.008412 -0.004810 -0.023147 0.033260 -0.019650 0.003173 0.016478 1.845531 1.429602 -0.009368 -0.067503 2.532096 -0.046246 1.574895 0.001433 37 H 2.547912 -0.403044 5.762691 0.139114 1.064225 0.80084962E+01 0.78965670E+02 1.769460 1.689900 -0.875214 2.476583 0.998842 3.413414 9.706180 0.464533 1.337218 -0.698310 0.012801 0.010254 -0.015043 0.022255 -0.005266 -0.000301 0.001486 -0.012404 0.005993 -0.009140 0.001597 0.007543 1.807899 1.711029 0.097835 -0.313969 1.726244 -0.230907 1.986426 0.001187 38 H 1.235187 -1.148862 6.152538 0.141599 1.080549 0.81166139E+01 0.80390823E+02 1.787254 1.699491 -1.026477 2.399636 0.997480 3.504963 10.025587 0.463426 1.334424 -0.697890 -0.021205 -0.012256 -0.007099 0.025500 -0.001634 0.005627 0.001925 -0.001921 0.002382 -0.006847 0.001355 0.005492 1.833440 2.239101 0.259090 0.270257 1.673413 0.101287 1.587805 0.004654 39 H -1.450256 3.454338 8.154531 0.051463 2.475143 0.20862618E+02 0.25973909E+03 2.957965 2.609736 -1.705107 1.999118 0.991625 5.132372 16.072590 0.401867 1.224209 -0.718304 0.002217 -0.051436 -0.020721 0.055497 -0.002229 0.022333 0.017639 -0.029047 -0.040711 -0.037028 0.006870 0.030159 3.204079 2.453327 0.082975 0.199590 4.922467 0.287609 2.236444 0.007296 40 H -0.035582 6.741240 10.065657 0.059523 2.340145 0.19765661E+02 0.24328284E+03 2.901447 2.591315 -1.688589 2.045451 0.990256 4.763359 14.932192 0.390612 1.273973 -0.709718 0.008950 0.025710 0.031469 0.041610 0.008335 -0.001967 0.007638 -0.065857 0.013527 -0.036430 0.002859 0.033572 3.040739 2.896360 0.469155 0.987566 2.598769 0.452661 3.627088 0.011915 41 H -2.676183 4.905782 6.652303 0.108982 1.727323 0.13853693E+02 0.15674426E+03 2.419359 2.203084 -1.420731 2.179470 0.992553 4.261488 13.003429 0.412052 1.313795 -0.701022 -0.020394 -0.008523 -0.021015 0.030499 -0.000676 0.010958 -0.003267 -0.021838 -0.027821 -0.018957 0.002739 0.016218 2.543125 2.418355 0.516939 0.746439 2.594664 0.510285 2.616358 0.004292 42 H -1.152853 8.161095 8.608863 0.119523 1.492632 0.11830521E+02 0.12834807E+03 2.183113 2.032573 -1.315898 2.248362 0.994155 3.893681 11.538329 0.431123 1.309542 -0.703370 0.007793 0.034480 0.010128 0.036772 0.003236 0.012871 0.009014 -0.021803 0.011388 -0.019899 0.000460 0.019439 2.262324 1.837337 0.069107 0.113148 3.207180 -0.043899 1.742456 0.000327 43 H 9.848661 7.105177 6.331339 0.145003 0.868335 0.61765723E+01 0.57231338E+02 1.555691 1.492915 -0.739347 2.550564 0.999845 3.222751 8.964065 0.488502 1.353174 -0.694321 -0.018089 -0.013934 -0.008165 0.024249 0.001135 0.002926 -0.003739 -0.004040 -0.027928 -0.010855 0.003298 0.007557 1.588018 1.861357 0.242283 0.104352 1.570019 0.051372 1.332676 0.002180 44 H -2.449993 7.425568 5.671825 0.147434 0.992398 0.73750666E+01 0.70839632E+02 1.656015 1.597521 -0.682587 2.572320 0.999904 3.199905 8.817958 0.491402 1.297653 -0.707522 0.006347 -0.009374 -0.021188 0.024023 -0.007376 -0.004715 0.001895 -0.004465 0.010664 -0.010052 0.000677 0.009375 1.680493 1.523083 -0.011166 -0.284288 1.493302 0.023068 2.025094 0.004378 45 H 0.575781 2.454280 13.956793 0.072017 1.741602 0.13469640E+02 0.15094612E+03 2.410853 2.159471 -1.443882 2.178706 0.992393 4.198837 12.645245 0.420988 1.298285 -0.704902 -0.044796 0.006723 0.009306 0.046244 -0.006328 -0.009269 -0.010873 0.040133 0.033504 -0.030297 0.007943 0.022354 2.556579 3.794157 -0.108083 -0.269085 1.913610 -0.082241 1.961970 0.005624 46 H 3.327935 3.050093 11.361237 0.072702 1.559863 0.11974624E+02 0.13068585E+03 2.266500 2.057031 -1.241271 2.270687 0.994129 4.077478 12.234957 0.423534 1.325107 -0.699253 0.008723 0.001273 -0.042016 0.042931 0.004160 -0.006841 -0.001035 0.050188 0.036380 -0.031505 0.007958 0.023547 2.360996 1.909571 0.056032 -0.093013 1.772994 -0.322175 3.400422 0.005035 47 H 8.454046 8.220837 0.921855 0.122564 1.118367 0.82386652E+01 0.81472418E+02 1.791008 1.691554 -0.884636 2.466855 0.999394 3.404335 9.563400 0.475561 1.302405 -0.705866 -0.004369 -0.003774 0.030206 0.030753 -0.001371 0.001116 -0.001098 0.029559 0.023192 -0.018750 0.007394 0.011356 1.825606 1.704466 0.057253 -0.201453 1.471239 -0.271214 2.301113 0.001601 48 H 4.983166 2.626319 12.911829 0.122790 1.120721 0.83123155E+01 0.82587145E+02 1.806861 1.708974 -1.058517 2.385549 0.997776 3.473941 9.860915 0.467881 1.317590 -0.702091 0.030587 0.007039 -0.009045 0.032664 0.003919 -0.004737 -0.008454 0.023015 0.033261 -0.019651 0.003173 0.016478 1.845549 2.532204 0.000189 -0.045659 1.429534 -0.067902 1.574910 0.001431 49 H 10.653159 7.772774 1.565248 0.139115 1.064222 0.80084713E+01 0.78965373E+02 1.769458 1.689898 -0.875215 2.476583 0.998842 3.413410 9.706169 0.464533 1.337220 -0.698309 -0.010143 -0.012889 0.015043 0.022255 -0.005158 0.001489 -0.000288 0.012585 0.005993 -0.009140 0.001597 0.007543 1.807897 1.724544 0.097952 -0.228176 1.712725 -0.315958 1.986423 0.001186 50 H 11.387569 9.091916 1.175401 0.141599 1.080553 0.81166472E+01 0.80391226E+02 1.787257 1.699493 -1.026479 2.399634 0.997480 3.504970 10.025608 0.463426 1.334422 -0.697890 0.012072 0.021310 0.007099 0.025500 -0.001617 0.001876 0.005643 0.001978 0.002382 -0.006846 0.001355 0.005492 1.833442 1.668966 0.254147 0.098941 2.243554 0.271125 1.587807 0.004654 51 C 7.663178 1.769500 0.964796 0.078539 32.178513 0.39584475E+03 0.91480016E+04 8.919958 6.666312 0.073087 2.009475 0.999719 28.167773 81.950779 0.629545 0.420996 -1.054651 0.057373 0.033359 0.027874 0.071982 -0.002408 0.028540 -0.021542 0.005226 -0.061421 -0.043159 0.007139 0.036020 10.359051 13.742364 -0.661748 -0.398983 7.781830 3.965275 9.552959 0.026774 52 C 9.481386 2.621996 2.003898 0.064996 29.565792 0.36331946E+03 0.82695976E+04 8.514312 6.439672 0.013391 1.997553 0.999621 28.167444 82.999575 0.628695 0.428026 -1.043776 -0.049044 -0.030274 -0.026079 0.063261 0.024077 0.027180 -0.025669 0.028842 0.051856 -0.054824 0.014956 0.039868 9.664521 12.249487 -0.420725 -1.323910 7.257659 3.605906 9.486415 0.061487 53 C 8.445200 1.078549 0.059649 -0.231225 38.328783 0.48985629E+03 0.11900987E+05 9.874435 7.325996 0.129686 1.998294 0.999625 31.391318 92.644232 0.613615 0.410862 -1.064577 0.007658 0.005963 0.008515 0.012912 0.009871 0.004562 0.025290 -0.041944 0.015571 -0.025841 -0.013856 0.039697 11.677062 16.768380 -0.954190 -1.335932 8.380006 4.182829 9.882799 0.020830 54 C 10.333997 1.957176 1.141400 -0.209686 34.803731 0.47068086E+03 0.11334127E+05 9.321281 7.237482 0.108966 1.998923 0.999125 30.845433 90.959977 0.609488 0.417330 -1.059250 -0.008632 0.010841 -0.002202 0.014032 0.008464 0.004425 -0.017704 0.049783 -0.023437 -0.034703 0.004437 0.030266 10.522450 13.274687 -1.188349 -2.125520 8.532616 4.284711 9.760047 0.002544 55 C 9.813129 1.139889 0.155792 0.181561 31.805219 0.37829576E+03 0.85933734E+04 9.067274 6.662568 -0.019141 2.025276 0.999597 25.352896 71.742728 0.612761 0.440031 -1.049188 0.020177 -0.020397 -0.025195 0.038183 -0.021425 -0.030341 0.020429 -0.005930 0.020573 -0.031680 -0.017149 0.048829 11.002679 15.735021 -2.302870 -2.436468 8.129817 4.148021 9.143198 0.081905 56 C 4.436517 -5.927045 13.829726 -0.307474 31.932623 0.42758539E+03 0.10157456E+05 9.250469 7.131339 -0.484037 1.831760 0.996348 31.346846 94.992458 0.578087 0.446016 -1.030990 0.063298 0.017990 0.056573 0.086780 -0.011605 0.006364 0.020812 0.053606 -0.048650 -0.040489 0.003084 0.037405 11.131365 16.629599 -2.899563 -0.941629 8.140647 1.469646 8.623848 0.005910 57 C 5.878638 -6.099042 14.253574 -0.041848 39.093416 0.46516570E+03 0.11110805E+05 10.102993 7.249165 -0.241205 1.912511 0.999021 28.547513 82.439619 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29.507844 0.36489566E+03 0.82990917E+04 8.483137 6.455747 -0.014346 1.984111 0.999659 28.147985 82.410599 0.628765 0.428307 -1.045538 0.017609 0.046713 -0.037195 0.062255 -0.012566 0.003265 -0.027936 -0.044387 -0.011310 -0.025743 -0.018033 0.043777 9.720766 5.342551 -1.322397 -2.054646 13.187367 1.511526 10.632380 0.067817 61 C 5.921223 6.309191 4.912064 0.053355 29.201290 0.35798546E+03 0.81256564E+04 8.499705 6.450582 -0.046927 1.975769 0.999580 28.232447 83.328312 0.619084 0.435877 -1.038080 -0.028215 -0.040785 0.033280 0.059725 0.027954 0.015589 -0.031200 -0.034534 0.094492 -0.058397 0.007234 0.051163 9.700872 4.965963 -1.091458 -1.733393 12.281879 2.546365 11.854774 0.042125 62 C 5.235770 5.608810 7.408400 -0.230911 34.341650 0.44646339E+03 0.10620150E+05 9.270254 7.086604 0.140865 2.006264 0.999547 30.788804 90.523377 0.610435 0.421815 -1.055406 0.003478 -0.008289 -0.010017 0.013459 0.000606 -0.007257 -0.010515 -0.001455 0.138498 -0.024801 -0.023673 0.048474 10.728622 5.632945 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0.57284197E+03 0.14308785E+05 9.947231 7.968863 -0.263957 1.931133 0.996546 29.476248 84.992069 0.589860 0.415709 -1.073598 0.035152 -0.095094 -0.095918 0.139567 -0.014341 0.008454 -0.048185 -0.057852 0.056351 -0.041995 -0.027763 0.069757 11.230175 6.244178 -1.265787 -1.872026 14.001085 0.198617 13.445262 0.095811 129 N -0.668999 5.036049 9.270136 -0.252012 40.222882 0.56841071E+03 0.14179697E+05 10.156312 7.957473 -0.246820 1.934275 0.997014 29.564276 85.370163 0.587736 0.417753 -1.071592 -0.074081 0.085694 -0.082055 0.139873 0.005921 -0.023452 0.033326 -0.028892 0.038848 -0.043228 -0.003460 0.046688 11.601263 8.259410 0.034452 3.835814 15.203431 0.111774 11.340947 0.089952 130 N 1.837489 2.823899 12.536931 -0.253852 39.190534 0.57284762E+03 0.14308964E+05 9.947285 7.968898 -0.263966 1.931128 0.996546 29.476433 84.992761 0.589859 0.415708 -1.073598 0.095398 -0.034327 0.095922 0.139571 -0.013838 -0.048257 0.008033 0.058354 0.056361 -0.042003 -0.027759 0.069762 11.230243 14.022546 -1.198371 0.214835 6.222848 -1.870249 13.445333 0.095828 131 F 11.436572 11.820430 0.978280 -0.108489 13.267115 0.17135098E+03 0.30566145E+04 4.284597 3.922526 1.152565 2.633916 0.999197 18.092528 39.329998 1.019708 0.336726 -1.171917 0.079311 0.072563 -0.050312 0.118688 0.081581 -0.043141 -0.040579 0.008332 -0.133823 -0.065338 -0.059370 0.124708 4.490625 4.934751 1.388309 -0.680331 5.123182 -0.692984 3.413943 0.000238 132 F 0.501431 11.499629 1.758998 -0.122273 12.925904 0.16786036E+03 0.29810167E+04 4.187694 3.867886 0.903607 2.531001 0.999099 18.336441 39.860282 1.031952 0.334219 -1.173306 -0.017748 0.079069 -0.080005 0.113875 -0.031497 0.022101 -0.091282 -0.094938 0.055929 -0.068615 -0.059480 0.128094 4.327966 3.466624 -0.241697 0.327075 4.901859 -1.431156 4.615414 0.000708 133 F 2.212093 8.112470 8.223413 -0.122092 16.047408 0.21092417E+03 0.39701476E+04 4.968280 4.432005 0.817276 2.503402 0.999184 18.748553 42.107418 0.931795 0.349225 -1.159240 0.060688 0.096421 -0.049814 0.124345 0.069359 -0.032489 -0.036810 -0.054926 -0.142239 -0.064726 -0.048379 0.113104 5.291231 5.478439 1.872513 -0.887386 6.613981 -1.260018 3.781274 0.003793 134 F 0.918213 -3.209309 7.497508 -0.117942 15.800646 0.20016922E+03 0.37039344E+04 4.858841 4.259700 0.994633 2.573276 0.998496 18.338168 40.307139 0.973751 0.339932 -1.171746 0.114015 0.009492 -0.019578 0.116072 0.006811 -0.010909 0.000789 0.175858 -0.192414 -0.064942 -0.055958 0.120900 5.280029 8.591307 0.408712 -0.106873 4.066262 -0.082189 3.182519 0.001252 135 F -1.492800 -1.221517 6.349659 -0.108489 13.267096 0.17135065E+03 0.30566070E+04 4.284592 3.922521 1.152567 2.633917 0.999197 18.092523 39.329975 1.019709 0.336726 -1.171917 -0.071873 -0.079937 0.050312 0.118688 0.081497 -0.040204 -0.043491 -0.011160 -0.133823 -0.065338 -0.059370 0.124708 4.490620 5.099093 1.389731 -0.687060 4.958827 -0.686312 3.413939 0.000241 136 F -1.266808 9.715994 5.568941 -0.122274 12.925901 0.16786028E+03 0.29810150E+04 4.187693 3.867885 0.903606 2.531001 0.999099 18.336441 39.860280 1.031952 0.334219 -1.173306 -0.079220 0.017062 0.080005 0.113875 -0.030669 -0.091470 0.021309 0.096015 0.055929 -0.068614 -0.059480 0.128094 4.327965 4.905941 -0.229220 -1.433938 3.462540 0.314656 4.615414 0.000709 137 F -4.093113 1.752365 13.760404 -0.122093 16.047476 0.21092525E+03 0.39701732E+04 4.968296 4.432018 0.817262 2.503396 0.999184 18.748582 42.107522 0.931793 0.349225 -1.159239 -0.095892 -0.061523 0.049815 0.124345 0.069823 -0.036526 -0.032806 0.052512 -0.142237 -0.064725 -0.048378 0.113103 5.291251 6.581459 1.882086 -1.252282 5.511010 -0.898279 3.781284 0.003792 138 F -6.241776 3.144345 14.486309 -0.117942 15.800633 0.20016907E+03 0.37039306E+04 4.858838 4.259698 0.994638 2.573278 0.998496 18.338159 40.307107 0.973752 0.339932 -1.171746 -0.008503 -0.114093 0.019578 0.116072 0.005285 0.000883 -0.010902 -0.176067 -0.192414 -0.064942 -0.055958 0.120900 5.280025 4.059516 0.369428 -0.081259 8.598041 -0.107581 3.182517 0.001251 139 F -4.322613 -4.644531 13.677598 -0.108489 13.267099 0.17135072E+03 0.30566086E+04 4.284593 3.922522 1.152563 2.633915 0.999197 18.092525 39.329982 1.019709 0.336726 -1.171917 -0.079311 -0.072563 0.050311 0.118688 0.081581 -0.043141 -0.040579 0.008332 -0.133822 -0.065338 -0.059370 0.124709 4.490621 4.934747 1.388305 -0.680330 5.123177 -0.692983 3.413939 0.000239 140 F 6.612528 -4.323730 12.896880 -0.122274 12.925937 0.16786087E+03 0.29810282E+04 4.187703 3.867894 0.903608 2.531002 0.999099 18.336448 39.860319 1.031950 0.334219 -1.173306 0.017748 -0.079069 0.080004 0.113875 -0.031497 0.022101 -0.091282 -0.094937 0.055929 -0.068614 -0.059480 0.128094 4.327975 3.466629 -0.241697 0.327075 4.901873 -1.431162 4.615423 0.000708 141 F 4.901866 -0.936571 6.432465 -0.122092 16.047360 0.21092342E+03 0.39701296E+04 4.968266 4.431994 0.817271 2.503399 0.999184 18.748549 42.107374 0.931797 0.349225 -1.159240 -0.060689 -0.096421 0.049814 0.124345 0.069358 -0.032488 -0.036810 -0.054926 -0.142237 -0.064725 -0.048379 0.113104 5.291216 5.478422 1.872505 -0.887381 6.613960 -1.260012 3.781265 0.003793 142 F 6.312420 -3.073086 7.158370 -0.117942 15.800662 0.20016945E+03 0.37039397E+04 4.858845 4.259703 0.994634 2.573276 0.998496 18.338170 40.307153 0.973751 0.339932 -1.171746 -0.114015 -0.009492 0.019578 0.116072 0.006811 -0.010909 0.000789 0.175858 -0.192414 -0.064942 -0.055958 0.120900 5.280034 8.591316 0.408715 -0.106874 4.066265 -0.082190 3.182521 0.001252 143 F 8.606759 8.397416 8.306219 -0.108489 13.267110 0.17135086E+03 0.30566118E+04 4.284596 3.922524 1.152567 2.633917 0.999197 18.092527 39.329994 1.019708 0.336726 -1.171917 0.071873 0.079937 -0.050312 0.118688 0.081497 -0.040204 -0.043491 -0.011160 -0.133823 -0.065338 -0.059370 0.124708 4.490624 5.099097 1.389733 -0.687060 4.958834 -0.686313 3.413942 0.000240 144 F 8.380767 -2.540095 9.086937 -0.122274 12.925934 0.16786082E+03 0.29810270E+04 4.187702 3.867893 0.903607 2.531001 0.999099 18.336450 39.860321 1.031950 0.334219 -1.173306 0.079219 -0.017062 -0.080004 0.113875 -0.030669 -0.091470 0.021309 0.096015 0.055929 -0.068614 -0.059480 0.128094 4.327974 4.905952 -0.229219 -1.433943 3.462546 0.314656 4.615423 0.000708 145 F 11.207072 5.423534 0.895474 -0.122092 16.047369 0.21092361E+03 0.39701340E+04 4.968268 4.431996 0.817265 2.503397 0.999184 18.748555 42.107392 0.931797 0.349225 -1.159240 0.095892 0.061522 -0.049814 0.124345 0.069823 -0.036527 -0.032806 0.052513 -0.142237 -0.064725 -0.048379 0.113103 5.291217 6.581409 1.882068 -1.252272 5.510977 -0.898273 3.781266 0.003790 146 F -0.103065 4.031554 0.169569 -0.117942 15.800658 0.20016940E+03 0.37039386E+04 4.858844 4.259702 0.994631 2.573275 0.998496 18.338175 40.307162 0.973751 0.339932 -1.171746 0.008503 0.114093 -0.019578 0.116072 0.005285 0.000883 -0.010902 -0.176068 -0.192414 -0.064942 -0.055958 0.120900 5.280033 4.059517 0.369428 -0.081261 8.598062 -0.107583 3.182521 0.001252 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.356009 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= 94426 The rms potential error without charges in kcal/mol is= 3.57189 The rms potential error with partial charges in kcal/mol is= 0.52570 The RRMSE value at monopole order= 0.14718 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.52725 The RRMSE value at monopole order with cloud penetration is= 0.14761 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.42041 The RRMSE value at dipole order= 0.11770 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.42461 The RRMSE value at dipole order with cloud penetration= 0.11888 ****************************************************** 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.