142 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.530000 0.000000 0.000000 }, { 6.265001 14.864036 0.000000 }, { 6.264986 6.073496 18.983458 }] Cd 13.997002 15.619687 14.433882 0.727776 Cd 17.454905 15.009835 16.047476 0.701017 Cd 20.262003 15.786611 14.041305 0.727283 Cd 11.189908 16.396463 12.427711 0.699716 Cd 11.062985 5.317845 4.549576 0.727776 Cd 7.605082 5.927697 2.935982 0.701017 Cd 4.797984 5.150921 4.942153 0.727282 Cd 13.870079 4.541069 6.555747 0.699717 Cd 6.265000 0.000000 0.000000 0.826474 Cd 12.529994 10.468766 9.491729 0.825956 H 13.670218 14.958672 17.578682 0.116930 H 8.371293 7.779293 0.360686 0.079214 H 5.038313 5.834583 1.125719 0.090825 H 10.299647 12.897718 18.254493 0.126734 H 12.248064 10.365204 16.006852 0.146488 H 15.579789 10.266400 18.197543 0.147305 H 8.501605 2.240186 0.246785 0.100493 H 11.600262 8.398789 16.992093 0.089318 H 19.935223 16.447626 10.896505 0.115663 H 20.901287 17.553509 9.131043 0.078336 H 11.303307 4.634183 8.366010 0.091170 H 10.299652 3.644544 10.220694 0.126419 H 12.248066 6.177058 12.468335 0.147993 H 15.579795 6.275862 10.277644 0.148188 H 14.766599 8.228580 9.244944 0.099847 H 11.600266 8.143473 11.483094 0.088683 H 11.389769 5.978860 1.404776 0.116930 H 16.688694 13.158239 18.622772 0.079214 H 20.021674 15.102949 17.857739 0.090825 H 14.760340 8.039814 0.728965 0.126734 H 12.811923 10.572328 2.976606 0.146488 H 9.480198 10.671132 0.785915 0.147305 H 16.558382 18.697346 18.736673 0.100493 H 13.459725 12.538743 1.991365 0.089318 H 5.124764 4.489906 8.086953 0.115663 H 4.158700 3.384023 9.852415 0.078336 H 13.756680 16.303349 10.617448 0.091170 H 14.760335 17.292988 8.762764 0.126419 H 12.811921 14.760474 6.515123 0.147993 H 9.480192 14.661670 8.705814 0.148188 H 10.293388 12.708952 9.738514 0.099847 H 13.459721 12.794059 7.500364 0.088683 C 11.255687 14.706829 16.601034 0.216632 C 11.855874 14.059893 17.696380 0.100107 C 13.161499 14.323387 18.064659 -0.168189 C 7.464121 7.591479 0.149969 0.083320 C 5.537007 6.444279 0.592284 0.088910 C 11.194289 13.128702 18.474701 -0.172303 C 14.543559 11.708945 16.276417 0.192004 C 14.048624 10.473968 16.927549 0.128102 C 12.819431 9.940461 16.635204 -0.149683 C 14.752809 9.893217 17.918486 -0.126713 C 14.252862 8.718990 18.541143 0.082775 C 12.427241 8.776703 17.267353 0.085846 C 17.520691 16.699469 11.874153 0.215669 C 18.120879 17.346405 10.778807 0.101197 C 19.426505 17.082911 10.410528 -0.168077 C 19.994115 17.741323 9.341760 0.084938 C 11.802001 4.024487 8.899445 0.085909 C 11.194295 3.413560 10.000486 -0.170997 C 14.543562 4.833317 12.198770 0.192457 C 14.048628 6.068294 11.547638 0.129267 C 12.819434 6.601801 11.839983 -0.151813 C 14.752814 6.649045 10.556701 -0.129246 C 14.252868 7.823272 9.934044 0.083030 C 12.427246 7.765559 11.207834 0.085659 C 13.804300 6.230703 2.382424 0.216632 C 13.204113 6.877639 1.287078 0.100107 C 11.898488 6.614145 0.918799 -0.168189 C 17.595866 13.346053 18.833489 0.083320 C 19.522980 14.493253 18.391174 0.088910 C 13.865698 7.808830 0.508757 -0.172303 C 10.516428 9.228587 2.707041 0.192004 C 11.011363 10.463564 2.055909 0.128102 C 12.240556 10.997071 2.348254 -0.149683 C 10.307178 11.044315 1.064972 -0.126713 C 10.807125 12.218542 0.442315 0.082775 C 12.632746 12.160829 1.716105 0.085846 C 7.539296 4.238063 7.109305 0.215669 C 6.939108 3.591127 8.204651 0.101197 C 5.633482 3.854621 8.572930 -0.168077 C 5.065872 3.196209 9.641698 0.084938 C 13.257986 16.913045 10.084013 0.085909 C 13.865692 17.523972 8.982972 -0.170997 C 10.516425 16.104215 6.784688 0.192457 C 11.011359 14.869238 7.435820 0.129267 C 12.240553 14.335731 7.143475 -0.151813 C 10.307173 14.288487 8.426757 -0.129246 C 10.807119 13.114260 9.049414 0.083030 C 12.632741 13.171973 7.775624 0.085659 N 11.860887 15.291800 15.530367 -0.212025 N 10.886054 15.733021 14.744452 -0.056418 N 9.698209 15.468506 15.283582 -0.027151 N 9.868617 14.847622 16.451065 -0.245976 N 6.816320 6.707389 0.903613 -0.212612 N 15.772752 12.172735 16.545982 -0.255435 N 15.812849 13.351852 15.854984 -0.046679 N 14.646306 13.524242 15.232327 -0.026834 N 13.839374 12.493126 15.475315 -0.256133 N 13.068777 8.148547 18.193746 -0.233458 N 18.125889 16.114498 12.944820 -0.211167 N 17.151055 15.673277 13.730735 -0.057231 N 15.963211 15.937792 13.191605 -0.027577 N 16.133620 16.558676 12.024122 -0.244903 N 13.081314 3.761377 8.588116 -0.211364 N 15.772755 4.369527 11.929205 -0.255256 N 22.077852 18.054446 12.620203 -0.046388 N 20.911308 17.882056 13.242860 -0.025645 N 20.104376 18.913172 12.999872 -0.257395 N 13.068783 8.393715 10.281441 -0.231393 N 13.199100 5.645732 3.453091 -0.212025 N 14.173933 5.204511 4.239006 -0.056418 N 15.361778 5.469026 3.699876 -0.027151 N 15.191370 6.089910 2.532393 -0.245976 N 18.243667 14.230143 18.079845 -0.212613 N 9.287235 8.764797 2.437476 -0.255435 N 9.247138 7.585680 3.128474 -0.046679 N 10.413681 7.413290 3.751131 -0.026834 N 11.220613 8.444406 3.508143 -0.256133 N 11.991210 12.788985 0.789712 -0.233458 N 6.934098 4.823034 6.038638 -0.211167 N 7.908932 5.264255 5.252723 -0.057231 N 9.096776 4.999740 5.791853 -0.027577 N 8.926367 4.378856 6.959336 -0.244903 N 11.978673 17.176155 10.395342 -0.211364 N 9.287232 16.568005 7.054253 -0.255256 N 2.982135 2.883086 6.363255 -0.046388 N 4.148679 3.055476 5.740598 -0.025645 N 4.955611 2.024360 5.983586 -0.257395 N 11.991204 12.543817 8.702017 -0.231393 Cl 15.386829 16.587328 16.471567 -0.507915 Cl 12.874567 14.405779 12.352156 -0.538989 Cl 13.058757 17.875331 13.621390 -0.479916 Cl 9.121832 14.818970 12.003620 -0.507506 Cl 19.139564 17.000519 16.123031 -0.539171 Cl 19.323756 13.530967 14.853797 -0.479874 Cl 9.673158 4.350204 2.511891 -0.507915 Cl 12.185420 6.531753 6.631302 -0.538989 Cl 12.001230 3.062201 5.362068 -0.479917 Cl 15.938155 6.118562 6.979838 -0.507506 Cl 5.920423 3.937013 2.860427 -0.539171 Cl 5.736231 7.406565 4.129661 -0.479873 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 13.997002 15.619687 14.433882 0.727776 219.451128 0.53072131E+04 0.21387798E+06 29.674126 24.334168 0.851704 1.918888 0.998491 87.322195 247.693175 0.363253 0.418406 -1.159087 -0.026093 0.047653 -0.009484 0.055151 0.028839 0.079292 0.059980 -0.056195 0.109491 -0.094896 -0.028388 0.123284 36.684806 48.697036 -0.121848 2.392686 26.130930 -9.213046 35.226453 -0.000352 2 Cd 17.454905 15.009835 16.047476 0.701017 203.306065 0.50856301E+04 0.20301221E+06 28.372468 23.880520 0.905597 1.930453 0.998472 87.849453 248.958911 0.364884 0.420508 -1.156281 0.021953 0.036115 -0.002707 0.042350 -0.039280 -0.043751 0.033439 -0.029193 -0.309431 -0.118336 0.011579 0.106757 34.912775 39.810869 4.802790 0.091300 25.133122 -9.470627 39.794334 -0.000240 3 Cd 20.262003 15.786611 14.041305 0.727283 219.560954 0.53109590E+04 0.21405225E+06 29.673918 24.335325 0.855666 1.919983 0.998497 87.319711 247.645020 0.363435 0.418150 -1.159342 -0.025909 -0.047468 0.009320 0.054875 -0.029145 -0.079939 0.060228 -0.056851 0.111239 -0.095727 -0.028514 0.124241 36.682724 48.695768 0.122113 -2.394179 26.130389 -9.211017 35.222015 -0.000352 4 Cd 11.189908 16.396463 12.427711 0.699716 203.398760 0.50894288E+04 0.20322540E+06 28.393304 23.899199 0.903149 1.929308 0.998461 87.928187 249.314440 0.364475 0.420852 -1.155911 0.022507 -0.036145 0.002604 0.042660 0.039967 0.043939 0.033399 -0.028293 -0.309236 -0.118296 0.011012 0.107284 34.936172 39.845847 -4.806079 -0.090954 25.148010 -9.473104 39.814658 -0.000236 5 Cd 11.062985 5.317845 4.549576 0.727776 219.451102 0.53072125E+04 0.21387795E+06 29.674124 24.334167 0.851704 1.918888 0.998491 87.322188 247.693154 0.363253 0.418406 -1.159087 0.026093 -0.047654 0.009484 0.055151 0.028839 0.079292 0.059980 -0.056195 0.109491 -0.094896 -0.028388 0.123284 36.684804 48.697032 -0.121847 2.392684 26.130928 -9.213046 35.226450 -0.000352 6 Cd 7.605082 5.927697 2.935982 0.701017 203.306085 0.50856308E+04 0.20301224E+06 28.372469 23.880521 0.905597 1.930453 0.998472 87.849449 248.958897 0.364884 0.420508 -1.156281 -0.021952 -0.036115 0.002707 0.042350 -0.039280 -0.043751 0.033439 -0.029193 -0.309431 -0.118336 0.011579 0.106757 34.912776 39.810869 4.802792 0.091299 25.133123 -9.470628 39.794336 -0.000240 7 Cd 4.797984 5.150921 4.942153 0.727282 219.561003 0.53109605E+04 0.21405232E+06 29.673920 24.335327 0.855667 1.919983 0.998497 87.319712 247.645017 0.363435 0.418150 -1.159342 0.025909 0.047468 -0.009320 0.054875 -0.029146 -0.079939 0.060228 -0.056851 0.111239 -0.095727 -0.028514 0.124242 36.682727 48.695770 0.122114 -2.394179 26.130392 -9.211019 35.222018 -0.000353 8 Cd 13.870079 4.541069 6.555747 0.699717 203.398754 0.50894287E+04 0.20322540E+06 28.393304 23.899199 0.903149 1.929308 0.998461 87.928186 249.314437 0.364475 0.420852 -1.155911 -0.022508 0.036145 -0.002604 0.042659 0.039966 0.043939 0.033399 -0.028292 -0.309236 -0.118296 0.011012 0.107284 34.936171 39.845845 -4.806080 -0.090954 25.148010 -9.473105 39.814658 -0.000236 9 Cd 6.265000 0.000000 0.000000 0.826474 186.313778 0.38893345E+04 0.14446018E+06 25.196838 19.560526 0.768257 1.955677 0.997847 79.459886 213.668249 0.447009 0.368907 -1.200784 0.000000 -0.000000 -0.000000 0.000000 -0.086521 0.125942 0.158017 0.526051 0.272859 -0.389074 0.093693 0.295381 33.782379 18.089895 12.991293 -4.311639 63.122972 -10.046817 20.134271 0.095253 10 Cd 12.529994 10.468766 9.491729 0.825956 186.350959 0.38915226E+04 0.14456193E+06 25.199888 19.566090 0.768608 1.955573 0.997871 79.479641 213.737224 0.446943 0.368909 -1.200781 -0.000000 -0.000000 -0.000000 0.000000 0.086918 -0.126277 0.158367 0.527183 0.274270 -0.390091 0.094042 0.296049 33.781578 18.091727 -12.988086 4.310638 63.115630 -10.041754 20.137376 0.095315 11 H 13.670218 14.958672 17.578682 0.116930 1.178794 0.89836009E+01 0.92411765E+02 1.945572 1.827833 -1.549347 2.133462 0.991425 4.154941 12.616498 0.426948 1.394614 -0.681664 0.015152 0.023498 -0.016558 0.032495 -0.001386 0.005204 -0.005375 0.003775 -0.006298 -0.007850 -0.000380 0.008231 2.008377 2.076573 0.389140 -0.241053 1.973252 -0.398666 1.975305 0.000004 12 H 8.371293 7.779293 0.360686 0.079214 1.173332 0.81330588E+01 0.81474311E+02 1.936370 1.732050 -1.356317 2.212863 0.993037 4.101645 12.225169 0.442019 1.383243 -0.684180 0.042276 0.009804 0.005679 0.043768 0.003590 -0.001676 -0.019344 0.015634 -0.022121 -0.025204 0.008681 0.016522 2.112645 3.049136 0.283279 0.471937 1.530692 0.079979 1.758108 0.000001 13 H 5.038313 5.834583 1.125719 0.090825 1.552496 0.11581273E+02 0.12613643E+03 2.283186 2.034104 -1.660276 2.070543 0.991196 4.360966 13.344904 0.419759 1.339743 -0.692943 -0.026306 -0.028499 0.025484 0.046407 0.015387 0.009503 -0.006493 0.002830 0.004531 -0.021666 0.006264 0.015402 2.452078 2.438258 0.506187 -0.600452 2.339644 -0.745101 2.578332 -0.000010 14 H 10.299647 12.897718 18.254493 0.126734 1.299939 0.98981989E+01 0.10230116E+03 1.963338 1.838823 -1.219793 2.308418 0.995104 3.599731 10.279494 0.462623 1.281017 -0.710026 -0.036303 -0.010346 -0.009026 0.038813 0.014325 0.003818 -0.003710 0.007851 -0.010787 -0.015407 -0.001276 0.016683 2.029191 2.787961 0.147287 0.130754 1.596538 -0.073959 1.703074 0.000000 15 H 12.248064 10.365204 16.006852 0.146488 1.190384 0.89612314E+01 0.89406336E+02 1.790996 1.706396 -0.987762 2.433204 0.998147 3.233516 8.768569 0.503828 1.218493 -0.726497 -0.026096 0.023372 -0.024622 0.042819 0.000491 0.013455 -0.006681 0.020725 -0.014044 -0.016507 -0.003804 0.020311 1.797062 1.761027 -0.171007 0.347779 1.768494 -0.270041 1.861664 0.000184 16 H 15.579789 10.266400 18.197543 0.147305 1.238505 0.93650670E+01 0.95747751E+02 1.922183 1.805751 -1.219104 2.322299 0.995460 3.534659 10.138122 0.458830 1.305678 -0.704530 0.036560 0.017880 0.011880 0.042397 0.000132 0.010185 0.000785 0.016169 -0.027057 -0.013111 -0.003535 0.016646 1.972718 2.325737 0.458789 0.306938 1.896261 0.078628 1.696157 0.000160 17 H 8.501605 2.240186 0.246785 0.100493 1.648198 0.12856469E+02 0.14126276E+03 2.286899 2.089785 -1.160493 2.326429 0.995199 3.740355 10.864098 0.437610 1.273834 -0.713994 0.034610 -0.013326 0.039795 0.054398 -0.001191 0.010630 -0.014025 0.013578 -0.022359 -0.021247 0.002858 0.018389 2.344663 2.123393 -0.246115 0.547693 2.292307 -0.523824 2.618288 0.000989 18 H 11.600262 8.398789 16.992093 0.089318 1.334169 0.96952694E+01 0.97316750E+02 1.836215 1.697363 -0.803511 2.484742 0.999144 3.280048 8.533101 0.547593 1.114348 -0.753105 -0.044337 -0.011097 -0.017584 0.048970 0.005373 0.016234 -0.007967 0.013677 -0.014654 -0.021056 0.001146 0.019911 1.884894 2.253949 0.507940 0.262034 1.845066 0.133638 1.555667 0.001165 19 H 19.935223 16.447626 10.896505 0.115663 1.181957 0.90084982E+01 0.92663604E+02 1.942661 1.825377 -1.549842 2.132620 0.991464 4.154812 12.585439 0.429304 1.387024 -0.683099 0.015251 -0.023808 0.016506 0.032740 0.001307 -0.005259 -0.005270 0.003757 -0.006568 -0.007853 -0.000318 0.008171 2.005216 2.073276 -0.388047 0.240280 1.970169 -0.397509 1.972203 0.000003 20 H 20.901287 17.553509 9.131043 0.078336 1.177747 0.81665517E+01 0.81865594E+02 1.938245 1.733329 -1.347628 2.215639 0.993082 4.105336 12.226512 0.442883 1.379604 -0.684868 0.042446 -0.009567 -0.005351 0.043838 -0.003524 0.001504 -0.019338 0.015709 -0.022523 -0.025261 0.008887 0.016373 2.114985 3.053563 -0.284000 -0.472854 1.531860 0.080179 1.759531 0.000001 21 H 11.303307 4.634183 8.366010 0.091170 1.554477 0.11603078E+02 0.12647590E+03 2.288310 2.038399 -1.673480 2.065303 0.991052 4.366956 13.383325 0.418442 1.342878 -0.692306 -0.026898 0.028438 -0.025034 0.046464 -0.015018 -0.009611 -0.006486 0.002874 0.004306 -0.021410 0.006256 0.015155 2.457871 2.444173 -0.507542 0.602139 2.344770 -0.747309 2.584668 -0.000010 22 H 10.299652 3.644544 10.220694 0.126419 1.297764 0.98744587E+01 0.10196159E+03 1.958261 1.834371 -1.211608 2.311376 0.995111 3.596162 10.253732 0.464184 1.277887 -0.710690 -0.036551 0.010392 0.009292 0.039119 -0.014304 -0.003667 -0.004014 0.007570 -0.011138 -0.015444 -0.001220 0.016664 2.023744 2.779488 -0.146644 -0.130535 1.592805 -0.073555 1.698937 0.000000 23 H 12.248066 6.177058 12.468335 0.147993 1.186695 0.89275909E+01 0.88996213E+02 1.788117 1.703838 -0.991383 2.432417 0.998181 3.227716 8.752141 0.503866 1.219420 -0.726284 -0.025381 -0.023094 0.024123 0.041946 -0.000422 -0.013575 -0.006626 0.020565 -0.014435 -0.016514 -0.003863 0.020378 1.794135 1.758230 0.170527 -0.346844 1.765610 -0.269265 1.858564 0.000183 24 H 15.579795 6.275862 10.277644 0.148188 1.241742 0.93987684E+01 0.96214136E+02 1.928589 1.811363 -1.299516 2.286680 0.994666 3.539796 10.171540 0.457053 1.309096 -0.703810 0.036319 -0.017867 -0.011489 0.042075 0.000146 -0.010368 0.000803 0.015949 -0.027670 -0.013429 -0.003300 0.016730 1.979491 2.334225 -0.461134 -0.308577 1.902650 0.078964 1.701597 0.000160 25 H 14.766599 8.228580 9.244944 0.099847 1.643336 0.12809914E+02 0.14060007E+03 2.280717 2.084718 -1.152333 2.329859 0.995311 3.736368 10.840758 0.438619 1.272271 -0.714333 0.034985 0.013395 -0.039998 0.054802 0.001163 -0.010696 -0.013875 0.013515 -0.021843 -0.021065 0.002729 0.018336 2.338139 2.117706 0.245051 -0.545165 2.286193 -0.521659 2.610517 0.000987 26 H 11.600266 8.143473 11.483094 0.088683 1.333647 0.96908091E+01 0.97263651E+02 1.836204 1.697368 -0.806109 2.483916 0.999089 3.279332 8.531693 0.547384 1.114868 -0.752995 -0.044282 0.011589 0.017603 0.049042 -0.005219 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4.360967 13.344906 0.419759 1.339742 -0.692943 0.026306 0.028499 -0.025484 0.046407 0.015387 0.009503 -0.006493 0.002830 0.004531 -0.021666 0.006264 0.015402 2.452078 2.438258 0.506187 -0.600452 2.339644 -0.745101 2.578332 -0.000010 30 H 14.760340 8.039814 0.728965 0.126734 1.299939 0.98981989E+01 0.10230116E+03 1.963339 1.838823 -1.219793 2.308418 0.995104 3.599731 10.279496 0.462622 1.281018 -0.710026 0.036303 0.010346 0.009026 0.038813 0.014325 0.003818 -0.003710 0.007851 -0.010787 -0.015407 -0.001276 0.016683 2.029191 2.787962 0.147287 0.130755 1.596538 -0.073959 1.703074 0.000000 31 H 12.811923 10.572328 2.976606 0.146488 1.190384 0.89612320E+01 0.89406346E+02 1.790996 1.706396 -0.987762 2.433204 0.998147 3.233516 8.768570 0.503828 1.218494 -0.726497 0.026096 -0.023372 0.024622 0.042819 0.000491 0.013455 -0.006681 0.020725 -0.014044 -0.016507 -0.003804 0.020311 1.797062 1.761027 -0.171008 0.347779 1.768494 -0.270041 1.861664 0.000184 32 H 9.480198 10.671132 0.785915 0.147305 1.238505 0.93650681E+01 0.95747775E+02 1.922184 1.805752 -1.219103 2.322299 0.995460 3.534659 10.138126 0.458830 1.305680 -0.704529 -0.036560 -0.017880 -0.011880 0.042397 0.000132 0.010185 0.000785 0.016169 -0.027057 -0.013111 -0.003535 0.016646 1.972719 2.325738 0.458790 0.306939 1.896262 0.078628 1.696158 0.000160 33 H 16.558382 18.697346 18.736673 0.100493 1.648199 0.12856479E+02 0.14126290E+03 2.286901 2.089787 -1.160493 2.326429 0.995199 3.740355 10.864104 0.437609 1.273836 -0.713994 -0.034610 0.013326 -0.039795 0.054398 -0.001191 0.010630 -0.014025 0.013578 -0.022359 -0.021247 0.002858 0.018389 2.344665 2.123395 -0.246115 0.547694 2.292310 -0.523825 2.618291 0.000989 34 H 13.459725 12.538743 1.991365 0.089318 1.334169 0.96952747E+01 0.97316821E+02 1.836216 1.697364 -0.803512 2.484742 0.999144 3.280048 8.533103 0.547592 1.114349 -0.753105 0.044337 0.011097 0.017584 0.048970 0.005373 0.016234 -0.007967 0.013677 -0.014654 -0.021056 0.001146 0.019911 1.884895 2.253951 0.507940 0.262035 1.845067 0.133639 1.555667 0.001165 35 H 5.124764 4.489906 8.086953 0.115663 1.181957 0.90084983E+01 0.92663604E+02 1.942661 1.825377 -1.549842 2.132620 0.991464 4.154812 12.585439 0.429304 1.387024 -0.683099 -0.015251 0.023808 -0.016506 0.032740 0.001307 -0.005259 -0.005270 0.003757 -0.006568 -0.007853 -0.000318 0.008171 2.005216 2.073276 -0.388047 0.240280 1.970169 -0.397509 1.972203 0.000003 36 H 4.158700 3.384023 9.852415 0.078336 1.177747 0.81665507E+01 0.81865584E+02 1.938245 1.733329 -1.347628 2.215639 0.993082 4.105336 12.226513 0.442883 1.379604 -0.684868 -0.042446 0.009567 0.005351 0.043838 -0.003524 0.001504 -0.019338 0.015709 -0.022523 -0.025261 0.008887 0.016373 2.114985 3.053563 -0.284000 -0.472854 1.531860 0.080179 1.759531 0.000001 37 H 13.756680 16.303349 10.617448 0.091170 1.554477 0.11603076E+02 0.12647589E+03 2.288310 2.038400 -1.673480 2.065303 0.991052 4.366956 13.383327 0.418441 1.342879 -0.692305 0.026898 -0.028438 0.025034 0.046464 -0.015018 -0.009611 -0.006486 0.002874 0.004306 -0.021410 0.006256 0.015155 2.457871 2.444173 -0.507542 0.602139 2.344771 -0.747310 2.584668 -0.000010 38 H 14.760335 17.292988 8.762764 0.126419 1.297764 0.98744587E+01 0.10196158E+03 1.958260 1.834371 -1.211608 2.311376 0.995111 3.596162 10.253731 0.464184 1.277886 -0.710690 0.036551 -0.010392 -0.009292 0.039119 -0.014304 -0.003667 -0.004014 0.007570 -0.011138 -0.015444 -0.001220 0.016664 2.023743 2.779488 -0.146644 -0.130535 1.592805 -0.073555 1.698937 0.000000 39 H 12.811921 14.760474 6.515123 0.147993 1.186694 0.89275883E+01 0.88996176E+02 1.788116 1.703837 -0.991383 2.432417 0.998181 3.227716 8.752139 0.503867 1.219420 -0.726284 0.025381 0.023094 -0.024123 0.041946 -0.000422 -0.013575 -0.006626 0.020565 -0.014435 -0.016514 -0.003863 0.020378 1.794134 1.758229 0.170527 -0.346844 1.765609 -0.269264 1.858563 0.000183 40 H 9.480192 14.661670 8.705814 0.148188 1.241743 0.93987710E+01 0.96214179E+02 1.928591 1.811364 -1.299516 2.286680 0.994666 3.539796 10.171544 0.457053 1.309097 -0.703809 -0.036319 0.017867 0.011489 0.042075 0.000146 -0.010368 0.000803 0.015949 -0.027671 -0.013429 -0.003300 0.016730 1.979492 2.334226 -0.461134 -0.308577 1.902652 0.078964 1.701598 0.000160 41 H 10.293388 12.708952 9.738514 0.099847 1.643336 0.12809910E+02 0.14060003E+03 2.280716 2.084718 -1.152333 2.329859 0.995311 3.736368 10.840756 0.438619 1.272271 -0.714333 -0.034985 -0.013395 0.039998 0.054802 0.001164 -0.010696 -0.013875 0.013515 -0.021843 -0.021065 0.002728 0.018336 2.338138 2.117706 0.245051 -0.545165 2.286192 -0.521659 2.610516 0.000987 42 H 13.459721 12.794059 7.500364 0.088683 1.333647 0.96908091E+01 0.97263651E+02 1.836204 1.697368 -0.806109 2.483916 0.999089 3.279332 8.531693 0.547384 1.114868 -0.752995 0.044282 -0.011589 -0.017603 0.049042 -0.005219 -0.016235 -0.008069 0.013885 -0.014811 -0.021075 0.001088 0.019987 1.884904 2.253873 -0.507900 -0.261979 1.845134 0.133617 1.555706 0.001165 43 C 11.255687 14.706829 16.601034 0.216632 40.150043 0.36243846E+03 0.81783046E+04 10.574645 6.563392 -0.216329 1.955676 0.999532 25.632520 73.247631 0.609009 0.445711 -1.041632 0.002416 0.008662 -0.018859 0.020893 0.017941 0.013251 0.013496 -0.033799 -0.011298 -0.025676 -0.009102 0.034778 14.977132 14.136259 -4.350441 6.840729 10.164165 -8.685880 20.630973 -0.000002 44 C 11.855874 14.059893 17.696380 0.100107 38.102767 0.38403823E+03 0.87537868E+04 10.014363 6.632354 -0.180555 1.962087 0.999096 26.150073 74.043936 0.625594 0.429529 -1.055899 0.001421 -0.003102 0.010539 0.011078 -0.003800 -0.014703 0.016583 0.005459 0.002561 -0.020541 -0.003772 0.024313 13.406068 13.756765 -1.471499 5.169097 9.620714 -6.964073 16.840726 0.000002 45 C 13.161499 14.323387 18.064659 -0.168189 35.401182 0.46274974E+03 0.11138149E+05 9.641244 7.339617 -0.223507 1.909851 0.997462 30.365590 90.643122 0.582918 0.436548 -1.043422 -0.010347 -0.001572 0.006862 0.012514 -0.010682 -0.023294 0.021282 -0.030708 0.002320 -0.032545 -0.007210 0.039755 11.671187 14.272344 -0.046518 4.068888 7.747841 -3.893542 12.993377 0.000000 46 C 7.464121 7.591479 0.149969 0.083320 29.330971 0.35641476E+03 0.80441963E+04 8.553399 6.461041 0.038518 2.026155 0.999116 26.940811 78.113444 0.617872 0.439218 -1.040855 -0.043681 -0.015399 0.021690 0.051143 -0.008525 -0.022059 0.026659 0.008059 -0.029885 -0.035402 -0.002808 0.038211 10.278458 12.477294 1.256049 2.448439 7.107501 -3.235896 11.250579 0.000003 47 C 5.537007 6.444279 0.592284 0.088910 29.698282 0.36615772E+03 0.83322139E+04 8.618041 6.549350 -0.253973 1.925802 0.998557 27.445436 80.287690 0.612709 0.439298 -1.039282 0.038829 0.037507 0.009075 0.054744 0.005237 -0.007739 0.029533 -0.043027 -0.032852 -0.032380 -0.010753 0.043133 10.116128 11.471433 1.196825 0.966212 7.551210 -4.063332 11.325740 -0.000027 48 C 11.194289 13.128702 18.474701 -0.172303 34.987996 0.45047312E+03 0.10713903E+05 9.371858 7.110995 0.083298 2.004140 0.999032 29.831872 87.022004 0.611792 0.420943 -1.058476 0.006184 0.019585 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6.806382 0.121878 2.028574 0.999231 28.666956 81.870389 0.629386 0.418937 -1.062796 -0.002593 0.015793 0.017077 0.023404 -0.014146 -0.000953 -0.001124 0.008745 0.038701 -0.021320 0.008354 0.012966 9.759090 9.097849 3.535192 0.718618 12.944601 -2.792575 7.234821 0.001355 52 C 14.752809 9.893217 17.918486 -0.126713 31.915976 0.42630958E+03 0.10026442E+05 8.951619 7.019526 -0.133520 1.952595 0.998042 29.073636 85.056338 0.600845 0.433433 -1.048039 -0.006758 0.008468 0.010839 0.015325 -0.015261 -0.026530 0.024927 0.024611 -0.012369 -0.033540 -0.012871 0.046411 10.245074 8.501881 2.557032 1.117817 13.124137 -4.086876 9.109204 0.001105 53 C 14.252862 8.718990 18.541143 0.082775 27.708821 0.35454353E+03 0.79672980E+04 8.123590 6.361099 0.049972 2.024237 0.999473 26.876825 76.994253 0.636852 0.427982 -1.050794 -0.055767 0.023431 -0.014580 0.062222 -0.033041 0.015072 0.021322 0.061142 0.035080 -0.060017 0.019563 0.040454 9.198154 8.197359 2.668684 1.304626 11.533436 -2.761334 7.863667 0.001181 54 C 12.427241 8.776703 17.267353 0.085846 25.228427 0.30995066E+03 0.67020090E+04 7.464177 5.861125 0.289177 2.102425 0.999694 25.762633 71.241464 0.681543 0.415624 -1.063736 0.041458 0.015592 0.043477 0.062065 -0.011614 0.007161 0.041895 0.071750 -0.010193 -0.065225 0.025802 0.039423 8.345812 7.372852 2.277979 1.041784 10.781520 -2.646488 6.883063 0.001269 55 C 17.520691 16.699469 11.874153 0.215669 40.178750 0.36268199E+03 0.81852345E+04 10.581037 6.566155 -0.217885 1.955152 0.999521 25.639448 73.275614 0.608798 0.445787 -1.041580 0.002761 -0.008114 0.018716 0.020585 -0.018251 -0.013557 0.013441 -0.033046 -0.012310 -0.025671 -0.009276 0.034947 14.988566 14.146089 4.355220 -6.848841 10.171550 -8.693809 20.648060 -0.000003 56 C 18.120879 17.346405 10.778807 0.101197 38.082668 0.38375200E+03 0.87461960E+04 10.014371 6.632021 -0.184321 1.961025 0.999127 26.137942 74.020662 0.625266 0.429806 -1.055661 0.000645 0.003462 -0.010958 0.011510 0.003694 0.013864 0.016477 0.004970 0.001982 -0.020064 -0.003455 0.023519 13.406957 13.753718 1.473574 -5.170318 9.622388 -6.966652 16.844764 0.000002 57 C 19.426505 17.082911 10.410528 -0.168077 35.417011 0.46299725E+03 0.11145846E+05 9.646798 7.344702 -0.224048 1.909544 0.997539 30.373188 90.679494 0.582331 0.436919 -1.043177 -0.009004 0.000554 -0.005343 0.010485 0.010691 0.023920 0.020095 -0.030938 0.002347 -0.033090 -0.006012 0.039102 11.677946 14.281467 0.048096 -4.073369 7.751227 -3.894847 13.001143 -0.000001 58 C 19.994115 17.741323 9.341760 0.084938 29.255637 0.35521911E+03 0.80100685E+04 8.538345 6.449933 0.038042 2.027039 0.999126 26.892219 77.924786 0.618473 0.439183 -1.040929 -0.043134 0.014632 -0.021916 0.050547 0.007760 0.021586 0.026449 0.008072 -0.032039 -0.035574 -0.001666 0.037240 10.259716 12.459958 -1.256519 -2.442685 7.095000 -3.226940 11.224190 0.000003 59 C 11.802001 4.024487 8.899445 0.085909 29.820119 0.36798066E+03 0.83849819E+04 8.642040 6.565836 -0.258903 1.923321 0.998609 27.525122 80.602750 0.611847 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0.522529 0.286634 -1.245674 0.017478 0.027104 -0.008329 0.033308 0.034666 -0.045942 -0.036487 0.078363 0.038118 -0.065080 -0.023347 0.088427 22.196952 21.370155 2.850826 -4.990118 19.735081 -0.676265 25.485622 -0.000903 136 Cl 19.323756 13.530967 14.853797 -0.479874 142.653735 0.44366744E+04 0.17512689E+06 18.870967 18.379931 0.807262 1.920391 0.998173 76.888419 233.494242 0.543437 0.285536 -1.244950 0.031971 -0.113820 0.000592 0.118227 0.013411 -0.078156 -0.026995 -0.025024 -0.099204 -0.096220 0.015707 0.080513 19.579184 22.403719 1.091002 -3.530471 18.029378 -2.421112 18.304456 -0.001401 137 Cl 9.673158 4.350204 2.511891 -0.507915 143.452767 0.43531008E+04 0.17030808E+06 18.771572 18.019278 1.207916 2.034642 0.998553 75.696104 225.787147 0.559709 0.279710 -1.256564 0.018974 -0.082758 -0.008883 0.085368 -0.035730 0.027456 0.016150 0.139231 0.014603 -0.086263 0.003454 0.082810 19.846811 22.785853 1.263987 2.786204 15.660054 1.554629 21.094526 -0.000449 138 Cl 12.185420 6.531753 6.631302 -0.538989 164.037905 0.51458190E+04 0.21046827E+06 20.790082 19.833486 0.751530 1.894037 0.998137 79.221171 243.675158 0.522395 0.286665 -1.245621 -0.016707 0.026891 -0.008605 0.032807 -0.035372 0.046003 -0.036457 0.079014 0.038364 -0.065583 -0.023370 0.088953 22.205449 21.375397 -2.852243 4.992527 19.742828 -0.679631 25.498123 -0.000904 139 Cl 12.001230 3.062201 5.362068 -0.479917 142.675635 0.44376344E+04 0.17517508E+06 18.872892 18.381910 0.807585 1.920454 0.998165 76.892977 233.518536 0.543406 0.285536 -1.244945 -0.031898 -0.114023 0.000611 0.118402 -0.013180 0.077964 -0.026988 -0.024760 -0.098747 -0.095952 0.015708 0.080244 19.581054 22.403664 -1.091046 3.531528 18.031787 -2.421472 18.307712 -0.001389 140 Cl 15.938155 6.118562 6.979838 -0.507506 143.361838 0.43494969E+04 0.17013134E+06 18.762717 18.011307 1.207413 2.034665 0.998556 75.676472 225.702654 0.559858 0.279694 -1.256586 0.018715 0.082678 0.008895 0.085235 0.035425 -0.027523 0.016057 0.140262 0.016148 -0.086710 0.003713 0.082996 19.836761 22.773894 -1.261477 -2.784669 15.651781 1.553629 21.084607 -0.000450 141 Cl 5.920423 3.937013 2.860427 -0.539171 163.969479 0.51430738E+04 0.21032469E+06 20.782878 19.827121 0.753441 1.894609 0.998143 79.213009 243.619669 0.522529 0.286634 -1.245674 -0.017478 -0.027104 0.008329 0.033309 0.034665 -0.045942 -0.036487 0.078362 0.038118 -0.065080 -0.023347 0.088427 22.196951 21.370153 2.850826 -4.990118 19.735080 -0.676265 25.485621 -0.000903 142 Cl 5.736231 7.406565 4.129661 -0.479873 142.653654 0.44366713E+04 0.17512674E+06 18.870966 18.379930 0.807262 1.920391 0.998173 76.888363 233.494079 0.543437 0.285537 -1.244950 -0.031971 0.113821 -0.000592 0.118227 0.013410 -0.078155 -0.026995 -0.025023 -0.099203 -0.096219 0.015707 0.080511 19.579183 22.403717 1.091002 -3.530470 18.029377 -2.421112 18.304455 -0.001400 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.316575 The total net atomic charge of the unit cell is 0.000005 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= 342018 The rms potential error without charges in kcal/mol is= 10.08638 The rms potential error with partial charges in kcal/mol is= 1.17959 The RRMSE value at monopole order= 0.11695 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.17541 The RRMSE value at monopole order with cloud penetration is= 0.11653 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32057 The RRMSE value at dipole order= 0.03178 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31800 The RRMSE value at dipole order with cloud penetration= 0.03153 ****************************************************** 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.