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20.230006 -0.297847 C 10.700688 14.135391 9.959189 0.102757 C 8.561630 14.348813 10.199895 -0.022841 C 9.005584 15.315395 9.372470 -0.124922 C 11.114811 16.113228 8.566536 0.212931 C 12.458960 15.776967 8.444034 -0.290300 C 15.208674 9.015827 11.493687 0.128950 C -10.038899 10.709537 12.020230 -0.009865 C -9.143972 9.760317 11.897728 -0.149147 C -9.344030 7.374234 11.203551 0.230605 C 16.236950 6.535440 10.382573 -0.297830 C 6.675249 10.802591 11.321754 0.102798 C 7.484187 11.529687 9.451989 -0.022852 C 6.204959 11.153720 9.256415 -0.124906 C 4.467745 10.092841 10.517970 0.212940 C 4.078194 9.754112 11.809613 -0.290297 C 3.430702 -1.267911 20.743655 0.128960 C 4.669570 0.309152 20.217111 -0.009907 C 3.476331 0.836497 20.339613 -0.149156 C 1.293402 -0.147458 21.033791 0.230660 C 9.523164 11.282681 0.363207 -0.297853 C 7.959727 -8.717727 20.915587 0.102805 C 17.149361 4.695234 1.293792 -0.022828 C 17.221303 3.363848 1.489365 -0.124889 C 16.800143 1.372337 0.227811 0.212944 C 7.836880 -11.515756 20.427729 -0.290279 C 16.391346 3.314283 8.684740 0.128907 C 14.805031 3.892489 7.481212 -0.009915 C 15.054217 4.929812 8.242014 -0.149155 C 16.812506 5.339296 9.961339 0.230601 C 18.125073 5.017929 10.277264 -0.297847 C 9.760135 19.836882 7.051381 0.102757 C 10.674363 21.018117 5.486796 -0.022841 C 11.437684 19.931171 5.714606 -0.124922 C 11.486820 18.105955 7.264148 0.212931 C 10.721746 17.422278 8.203329 -0.290300 C 0.064945 3.661634 0.724266 0.128957 C -9.435273 -7.689100 20.586766 -0.009918 C 16.935353 -8.937357 20.191322 -0.149157 C -8.761450 -11.031832 21.390551 0.230662 C -0.015782 0.789166 1.156246 -0.297863 C 1.926817 9.123738 7.261998 0.102774 C -0.212244 8.808573 7.326473 -0.022834 C 0.231721 9.041857 8.577282 -0.124904 C 2.340959 9.340902 9.671202 0.212945 C 3.685110 9.615119 9.441243 -0.290274 C 6.434783 10.354571 2.061041 0.128960 C 7.508703 9.051733 3.264568 -0.009907 C 8.403631 9.632425 2.503767 -0.149156 C 8.203583 11.426618 0.784442 0.230660 C 7.463074 12.556993 0.468516 -0.297853 C -2.098639 9.610101 3.694399 0.102805 C -1.289677 10.865815 5.258985 -0.022828 C -2.568902 11.223166 5.031174 -0.124889 C -4.306133 10.661065 3.481633 0.212944 C -4.695701 9.711837 2.542452 -0.290279 C 12.204450 -4.922195 10.021515 0.128949 C 13.443325 -5.254716 11.650575 -0.009864 C 12.250085 -5.624474 12.046020 -0.149147 C 10.067147 -5.733676 10.846791 0.230605 C 0.749422 18.860389 9.589535 -0.297830 C 16.733473 -1.346245 3.483782 0.102798 C 8.375606 21.348153 3.419307 -0.022852 C 8.447545 21.844465 2.168499 -0.124906 C 8.026402 23.932736 1.074578 0.212940 C 16.610632 0.475242 1.304538 -0.290297 C -1.156246 3.230015 20.019389 0.128960 C -2.742544 3.983197 21.121906 -0.009907 C 6.280369 15.213562 0.148292 -0.149156 C -0.735102 1.111965 21.134801 0.230660 C 0.577460 0.999047 20.698522 -0.297853 C 0.986303 8.791261 13.653589 0.102805 C 1.900552 9.555617 15.458880 -0.022828 C 2.663870 9.901793 14.403644 -0.124889 C 2.712986 9.472450 12.048169 0.212944 C 1.947899 9.000933 10.986486 -0.290279 C -8.708802 22.358166 2.808947 0.128949 C -0.661523 -1.575785 4.539018 -0.009865 C -0.612392 -0.609203 3.655715 -0.149147 C 0.012289 -0.600540 1.242212 0.230605 C 17.531964 23.420273 0.105309 -0.297830 C -6.847017 13.965347 4.270373 0.102797 C 17.335420 14.067090 3.965193 -0.022852 C 17.779369 12.867224 3.541809 -0.124906 C 19.888592 11.770346 3.253822 0.212940 C -5.088754 11.832390 3.606284 -0.290297 C -2.338983 17.854077 7.936833 0.128906 C -1.265078 17.463206 6.206763 -0.009915 C -0.370140 17.831735 7.090066 -0.149154 C -0.570165 18.423623 9.503568 0.230602 C -1.310670 18.132044 10.640472 -0.297847 C 15.449073 16.811784 6.475407 0.102757 C 16.258015 14.828974 6.780587 -0.022841 C 14.978793 14.847590 7.203971 -0.124922 C 13.241582 16.470571 7.491958 0.212931 C 12.852027 17.758527 7.139497 -0.290300 C -5.343159 6.190512 12.217952 0.128957 C -4.104306 4.945970 11.115435 -0.009918 C -5.297552 4.788382 10.597489 -0.149157 C -7.480474 5.881540 11.102540 0.230662 C -8.024444 7.081407 11.538819 -0.297863 C -0.814049 10.064378 18.583753 0.102774 C -0.398177 11.181089 16.778462 -0.022834 C -0.326222 12.016164 17.833697 -0.124904 C -0.747350 11.919403 20.189172 0.212945 C -0.936862 11.040920 21.250856 -0.290274 S 4.001791 6.535619 3.062977 -0.478679 S 13.601773 -0.252556 7.682803 -0.478672 S 15.633804 -1.807762 10.239869 -0.478655 S 1.858156 7.932994 0.505911 -0.478668 S 12.775719 11.793033 14.300055 -0.478655 S 4.827987 -5.628141 17.868943 -0.478668 S 6.860019 -2.636054 17.937287 -0.478680 S 10.632085 8.879862 14.368398 -0.478672 S -4.771988 18.895824 4.128529 -0.478672 S -3.945805 5.881103 17.431375 -0.478679 S -1.913808 4.444222 14.805966 -0.478668 S -6.915588 20.411620 6.617252 -0.478654 S 8.388762 -5.872327 18.428584 -0.478672 S 9.214945 12.155593 13.808758 -0.478679 S 11.246942 10.600338 11.251692 -0.478667 S 6.245162 -4.474904 20.985650 -0.478655 S 17.162541 -0.615125 7.191506 -0.478679 S 0.441023 6.779815 3.622618 -0.478672 S 2.473054 9.771902 3.554274 -0.478655 S 15.018906 -3.528297 7.123163 -0.478667 S -0.385031 6.487858 17.363032 -0.478654 S -8.332763 18.289068 4.060186 -0.478667 S -6.300731 16.852236 6.685595 -0.478679 S -2.528665 8.003607 14.874309 -0.478672 Br 2.018896 3.163354 3.736523 -0.597999 Br 11.083316 -3.246139 7.009258 -0.597999 Br 18.434424 0.986295 10.567830 -0.598020 Br 3.558888 11.504784 0.177950 -0.597974 Br 10.792859 14.062497 16.883770 -0.598019 Br 2.309569 -4.714630 20.798243 -0.597974 Br 9.660605 -3.749084 15.353571 -0.597999 Br 12.332778 6.809917 11.439098 -0.597999 Br -6.754892 19.998625 0.871268 -0.597999 Br -6.464253 7.961175 15.175621 -0.597999 Br 0.886808 2.763195 17.061720 -0.597974 Br -5.214853 18.909776 9.874513 -0.598019 Br 6.405858 -9.244605 17.755038 -0.597999 Br 6.696497 9.162023 14.482303 -0.597998 Br 14.047558 13.394389 10.923731 -0.597974 Br 7.945897 -0.903108 21.313611 -0.598020 Br 15.179646 1.654290 4.607791 -0.597998 Br -2.077434 7.693271 0.693318 -0.597999 Br 5.273674 8.658920 6.137990 -0.598020 Br 16.719638 -5.598188 10.052463 -0.597974 Br -2.367891 7.590720 20.620293 -0.598020 Br -10.851181 20.369182 6.315940 -0.597974 Br -3.500145 15.171167 4.429841 -0.597998 Br -0.827972 6.501701 11.617048 -0.597999 N 2.385668 5.381697 6.317229 -0.240976 N 3.020908 5.556795 8.413731 0.028246 N -3.560125 -5.033638 21.175850 -0.240583 N -2.324596 -3.805248 20.022183 0.050103 N 13.052502 -2.160951 4.428551 -0.241008 N 4.232076 23.312467 2.332049 0.028160 N 13.988552 1.169567 11.061492 -0.240599 N 14.734868 2.743917 12.215159 0.050026 N 19.373557 -2.155443 9.586526 -0.240990 N 20.791054 -3.782016 10.004107 0.028143 N 12.075845 -0.987458 10.745136 -0.240610 N 10.142969 -1.722759 11.044728 0.049994 N 0.283797 11.342991 1.159255 -0.240997 N -1.722252 12.137229 0.741674 0.028247 N 3.817514 4.851936 0.000645 -0.240596 N -5.005192 -9.623391 21.192613 0.050020 N 11.159588 15.188253 13.672286 -0.240990 N 11.794812 16.916316 12.472413 0.028143 N -12.333945 8.447697 15.263092 -0.240610 N -11.098424 6.834392 14.776093 0.049994 N 4.278759 -7.492178 21.148771 -0.240996 N 13.005816 2.771472 0.136256 0.028247 N 5.214726 -3.413201 14.948025 -0.240597 N 5.961017 -3.201289 13.007767 0.050020 N 10.599780 -3.028019 18.565055 -0.240976 N 12.017293 -1.853086 19.764929 0.028246 N 3.302047 -2.608641 16.974250 -0.240584 N 1.369178 -1.981531 17.461249 0.050103 N 9.057683 7.740644 11.088571 -0.241008 N 7.051627 6.981885 10.609524 0.028160 N -13.730018 9.982845 17.289316 -0.240600 N -13.778961 10.757128 19.229574 0.050026 N -6.388154 16.654526 1.502045 -0.241008 N 20.568558 14.751365 0.605417 0.028160 N 5.213618 -3.413652 6.544180 -0.240599 N 6.449161 -3.028738 8.184846 0.050026 N -4.495033 9.653535 17.405800 -0.240975 N -4.541693 11.140536 19.023255 0.028246 N -3.559072 2.244040 16.973605 -0.240583 N -2.812771 0.457778 17.760196 0.050103 N 1.825953 5.183868 14.831541 -0.240996 N 3.243445 5.635508 13.214086 0.028247 N -5.471774 3.596505 15.263736 -0.240596 N -7.404654 3.704696 14.477145 0.050020 N -8.489956 18.140840 9.243735 -0.240990 N -10.496000 18.105362 10.140363 0.028143 N 3.817514 -2.426487 4.201600 -0.240610 N 3.768550 -1.133331 2.560934 0.049994 N 6.772596 -7.026310 15.174332 -0.241008 N 7.407808 -6.851252 13.077830 0.028160 N 18.374368 7.374256 0.315711 -0.240599 N 19.609911 8.602667 1.469378 0.050026 N 8.665717 10.247259 17.063010 -0.240976 N 8.619057 10.904535 19.159512 0.028246 N 9.601678 13.577652 10.430069 -0.240584 N 10.347979 15.151980 9.276402 0.050103 N 14.986703 10.252670 11.905035 -0.240996 N -9.917305 8.626089 11.487454 0.028247 N 7.688976 11.420633 10.746425 -0.240597 N 5.756096 10.685326 10.446833 0.050020 N 4.670794 -1.064918 20.332306 -0.240990 N 2.664750 -0.270673 20.749887 0.028143 N 16.978264 4.851936 -0.000645 -0.240611 N 16.929300 2.784503 0.298948 0.049994 N 15.546418 2.780107 7.819275 -0.240976 N 16.181658 4.508193 9.019148 0.028246 N 9.600625 20.855702 6.228469 -0.240583 N 10.836154 19.242407 6.715468 0.050103 N -0.108248 4.915717 0.342790 -0.241008 N -8.928674 -9.636418 21.355305 0.028160 N 0.827802 8.994811 6.543536 -0.240599 N 1.574118 9.206760 8.483794 0.050026 N 6.212807 9.379924 2.926506 -0.240990 N 7.630304 10.554835 1.726632 0.028143 N -1.084905 9.799333 4.517311 -0.240610 N -3.017781 10.426433 4.030312 0.049994 N 13.444547 -4.667453 10.402990 -0.240996 N 11.438498 -5.426204 10.882037 0.028247 N 16.978264 -2.425370 4.202245 -0.240596 N 8.155558 23.165059 2.261987 0.050020 N -2.001162 4.246610 19.989516 -0.240990 N -1.365938 2.343465 20.886144 0.028144 N 0.826805 8.994518 14.947381 -0.240610 N 2.062326 9.379402 13.306715 0.049994 N -8.881991 22.061500 4.085761 -0.240996 N -0.154934 -1.267711 2.468306 0.028247 N -7.946024 14.652013 4.517956 -0.240595 N 19.121767 12.865737 3.731365 0.050019 N -2.560970 17.591882 6.660020 -0.240976 N -1.143457 18.043552 8.277475 0.028246 N 16.462797 16.004511 6.227825 -0.240584 N 14.529928 16.112717 7.014416 0.050103 N -4.103067 5.732778 12.247826 -0.241008 N -6.109123 5.697282 11.351198 0.028160 N -0.569268 9.981728 17.289961 -0.240599 N -0.618211 11.274915 18.930627 0.050026 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 Cu 2.302128 5.528217 4.286062 0.390974 100.480556 0.20343350E+04 0.66618626E+05 19.292558 16.046365 0.500381 1.950949 0.998112 54.568960 155.007393 0.394068 0.474638 -1.087527 -0.008495 -0.046302 -0.013192 0.048888 0.020801 -0.026999 -0.010776 0.103728 -0.207596 -0.074693 -0.020745 0.095439 23.713199 13.416700 -0.651251 0.790381 23.769147 -3.904476 33.953750 -0.000001 2 Cu 13.218516 -2.190836 6.459718 0.390982 100.487367 0.20344831E+04 0.66624803E+05 19.293242 16.046800 0.500626 1.951023 0.998112 54.568734 155.009160 0.394067 0.474629 -1.087530 -0.040820 -0.023426 0.013208 0.048882 -0.016374 0.001487 0.029469 -0.106738 -0.207565 -0.074884 -0.020622 0.095506 23.714154 23.030140 2.746906 3.944886 14.157995 0.556357 33.954327 0.000001 3 Cu 17.673893 -1.041074 9.433721 0.390975 100.497036 0.20347015E+04 0.66633260E+05 19.293501 16.046825 0.500310 1.950924 0.998111 54.569177 155.008267 0.394100 0.474579 -1.087567 0.013887 0.042486 0.019790 0.048883 0.058432 -0.044981 -0.036219 0.010993 0.097815 -0.075147 -0.020234 0.095381 23.714784 31.780796 -5.807437 5.310464 21.881221 2.488469 17.482335 0.000001 4 Cu 1.900986 10.111986 1.312060 0.390981 100.506514 0.20350359E+04 0.66648031E+05 19.295702 16.048905 0.500447 1.950973 0.998111 54.570569 155.024902 0.394040 0.474624 -1.087523 0.035420 0.027258 -0.019801 0.048884 0.041989 0.019464 0.054920 -0.081872 0.097974 -0.075117 -0.020767 0.095884 23.717129 26.632970 -7.627948 -0.576527 27.033365 -5.837418 17.485052 0.000001 5 Cu 11.076060 13.355959 14.560962 0.390975 100.497108 0.20347029E+04 0.66633312E+05 19.293502 16.046824 0.500314 1.950925 0.998111 54.569206 155.008319 0.394101 0.474579 -1.087567 -0.008498 0.011725 0.046689 0.048883 -0.033796 -0.004235 0.028322 0.133276 -0.118694 -0.075146 -0.020234 0.095380 23.714786 13.417216 1.010272 0.168697 34.790553 -2.458612 22.936589 0.000001 6 Cu 4.444761 -5.718202 20.159084 0.390982 100.506241 0.20350304E+04 0.66647820E+05 19.295693 16.048903 0.500433 1.950969 0.998111 54.570457 155.024652 0.394040 0.474626 -1.087522 -0.040823 0.023135 0.013705 0.048883 0.009462 0.013813 0.053775 0.036585 0.222539 -0.075117 -0.020766 0.095883 23.717110 23.033515 2.042029 -4.351854 28.526760 -8.851064 19.591054 0.000001 7 Cu 8.900104 -3.717545 17.676379 0.390975 100.480298 0.20343295E+04 0.66618413E+05 19.292547 16.046361 0.500369 1.950947 0.998112 54.568858 155.007154 0.394067 0.474639 -1.087527 0.013886 -0.004101 -0.046694 0.048887 -0.068182 -0.027786 -0.005035 -0.061249 -0.118738 -0.074693 -0.020746 0.095439 23.713179 31.779460 7.502240 2.373415 16.426226 0.660058 22.933852 0.000001 8 Cu 10.674885 8.488489 12.078257 0.390982 100.487438 0.20344840E+04 0.66624836E+05 19.293245 16.046798 0.500629 1.951024 0.998112 54.568758 155.009208 0.394067 0.474628 -1.087531 0.035434 -0.030768 -0.013684 0.048883 -0.004148 -0.045785 -0.030439 -0.040414 0.222591 -0.074884 -0.020622 0.095506 23.714164 26.629162 3.315399 6.893609 24.924584 7.052492 19.588747 0.000000 9 Cu -6.471667 18.340300 2.644537 0.390982 100.487412 0.20344845E+04 0.66624858E+05 19.293243 16.046801 0.500628 1.951023 0.998112 54.568759 155.009222 0.394067 0.474629 -1.087531 -0.008480 0.034585 -0.033488 0.048882 0.013228 0.031665 -0.016896 0.152309 -0.061443 -0.074885 -0.020622 0.095506 23.714154 13.417251 -0.358656 -0.959608 28.026973 6.361941 29.698237 0.000000 10 Cu -4.329046 7.909444 16.364319 0.390975 100.480329 0.20343298E+04 0.66618428E+05 19.292555 16.046365 0.500368 1.950946 0.998112 54.568856 155.007171 0.394067 0.474639 -1.087526 -0.040821 0.000296 -0.026898 0.048887 0.007206 -0.014799 -0.082598 -0.014071 0.070669 -0.074693 -0.020746 0.095439 23.713191 23.028233 -4.789603 0.406613 29.486627 8.293716 18.624714 0.000000 11 Cu 0.126292 4.759025 15.873022 0.390981 100.506287 0.20350298E+04 0.66647797E+05 19.295697 16.048900 0.500434 1.950970 0.998111 54.570458 155.024648 0.394040 0.474625 -1.087522 0.013892 -0.038388 0.026888 0.048883 0.010029 0.073211 0.041900 0.001813 0.070733 -0.075118 -0.020766 0.095883 23.717125 31.783289 -1.696359 -7.684739 20.740322 -3.149080 18.627763 0.000001 12 Cu -6.872769 18.624001 8.101244 0.390975 100.497030 0.20347012E+04 0.66633249E+05 19.293503 16.046827 0.500308 1.950924 0.998111 54.569169 155.008256 0.394100 0.474579 -1.087567 0.035427 0.003511 0.033498 0.048882 -0.037584 0.026791 -0.023818 -0.135114 -0.061519 -0.075146 -0.020234 0.095380 23.714786 26.631318 4.312804 -6.318100 14.815072 -1.216303 29.697970 0.000000 13 Cu 6.689083 -6.879752 17.205499 0.390982 100.487320 0.20344820E+04 0.66624762E+05 19.293246 16.046803 0.500621 1.951021 0.998112 54.568706 155.009121 0.394067 0.474629 -1.087530 -0.008480 -0.046293 0.013208 0.048882 0.020809 0.027288 0.011224 0.103602 -0.207565 -0.074884 -0.020622 0.095506 23.714158 13.417249 -0.651726 -0.790405 23.770897 3.904733 33.954327 0.000000 14 Cu 8.831704 10.217336 15.031843 0.390976 100.480285 0.20343289E+04 0.66618389E+05 19.292549 16.046361 0.500368 1.950946 0.998112 54.568844 155.007119 0.394067 0.474639 -1.087526 -0.040821 -0.023442 -0.013193 0.048887 -0.016420 -0.001159 -0.029046 -0.106827 -0.207596 -0.074693 -0.020746 0.095439 23.713183 23.028221 2.746895 -3.944629 14.157606 -0.556295 33.953723 0.000001 15 Cu 13.287042 11.367042 12.057840 0.390981 100.506177 0.20350276E+04 0.66647713E+05 19.295692 16.048898 0.500429 1.950968 0.998111 54.570417 155.024551 0.394039 0.474626 -1.087522 0.013892 0.042479 -0.019801 0.048883 0.058388 0.045290 0.036657 0.010893 0.097976 -0.075118 -0.020765 0.095883 23.717114 31.783270 -5.807038 -5.311398 21.883033 -2.489350 17.485038 0.000001 16 Cu 6.287981 -2.295927 20.179501 0.390976 100.497024 0.20347014E+04 0.66633254E+05 19.293494 16.046820 0.500312 1.950925 0.998111 54.569186 155.008265 0.394101 0.474579 -1.087567 0.035427 0.027255 0.019790 0.048883 0.041993 -0.019154 -0.054481 -0.082004 0.097815 -0.075147 -0.020234 0.095381 23.714773 26.631293 -7.628024 0.576018 27.030688 5.836244 17.482337 0.000001 17 Cu 15.462878 0.947795 6.930599 0.390975 100.480386 0.20343321E+04 0.66618514E+05 19.292548 16.046363 0.500375 1.950948 0.998112 54.568908 155.007271 0.394067 0.474638 -1.087527 -0.008495 0.011725 -0.046694 0.048888 -0.033782 0.004515 -0.027876 0.133348 -0.118739 -0.074693 -0.020746 0.095439 23.713179 13.416698 1.010109 -0.168823 34.788989 2.457696 22.933849 0.000001 18 Cu 0.057766 6.689711 1.332477 0.390981 100.487289 0.20344817E+04 0.66624751E+05 19.293244 16.046803 0.500620 1.951021 0.998112 54.568699 155.009105 0.394067 0.474629 -1.087530 -0.040819 0.023151 -0.013683 0.048882 0.009474 -0.013437 -0.053313 0.036647 0.222589 -0.074884 -0.020622 0.095506 23.714152 23.030150 2.042959 4.351318 28.523568 8.850149 19.588739 0.000000 19 Cu 4.513143 8.690415 3.815182 0.390975 100.496928 0.20346991E+04 0.66633164E+05 19.293493 16.046820 0.500307 1.950924 0.998111 54.569137 155.008149 0.394100 0.474580 -1.087567 0.013887 -0.004104 0.046688 0.048883 -0.068171 0.028114 0.005447 -0.061177 -0.118692 -0.075147 -0.020234 0.095380 23.714771 31.780766 7.502687 -2.374223 16.426961 -0.660478 22.936585 0.000001 20 Cu 15.061736 -3.919627 9.413304 0.390981 100.506394 0.20350328E+04 0.66647916E+05 19.295703 16.048905 0.500439 1.950971 0.998111 54.570502 155.024755 0.394040 0.474625 -1.087523 0.035419 -0.030778 0.013705 0.048884 -0.004138 0.046096 0.030947 -0.040351 0.222540 -0.075118 -0.020765 0.095883 23.717130 26.632972 3.314619 -6.894292 24.927351 -7.053303 19.591066 0.000001 21 Cu -2.084690 5.932362 18.847024 0.390975 100.497086 0.20347024E+04 0.66633294E+05 19.293504 16.046826 0.500312 1.950925 0.998111 54.569194 155.008307 0.394101 0.474579 -1.087567 -0.008498 0.034571 0.033499 0.048883 0.013230 -0.031386 0.017319 0.152335 -0.061518 -0.075147 -0.020234 0.095381 23.714788 13.417219 -0.359029 0.959271 28.029166 -6.362201 29.697980 0.000001 22 Cu -8.715989 20.317429 5.127242 0.390981 100.506329 0.20350312E+04 0.66647851E+05 19.295700 16.048903 0.500435 1.950970 0.998111 54.570476 155.024697 0.394040 0.474625 -1.087522 -0.040823 0.000302 0.026888 0.048883 0.007231 0.015101 0.082990 -0.014017 0.070732 -0.075117 -0.020765 0.095883 23.717125 23.033516 -4.789842 -0.407431 29.490101 -8.294926 18.627757 0.000001 23 Cu -4.260646 17.167019 5.618539 0.390975 100.480504 0.20343343E+04 0.66618597E+05 19.292553 16.046363 0.500379 1.950949 0.998112 54.568950 155.007363 0.394068 0.474638 -1.087527 0.013886 -0.038389 -0.026898 0.048888 0.010027 -0.072940 -0.041486 0.001887 0.070667 -0.074693 -0.020746 0.095439 23.713190 31.779471 -1.695610 7.683864 20.735387 3.147895 18.624711 0.000000 24 Cu -2.485865 6.215960 13.390317 0.390981 100.487527 0.20344866E+04 0.66624941E+05 19.293251 16.046805 0.500632 1.951024 0.998112 54.568800 155.009339 0.394067 0.474628 -1.087531 0.035434 0.003533 -0.033488 0.048883 -0.037577 -0.026484 0.024222 -0.135092 -0.061443 -0.074884 -0.020622 0.095506 23.714168 26.629161 4.312398 6.317978 14.815097 1.215902 29.698247 0.000001 25 Cu 3.730840 6.667992 0.803569 0.350604 101.739824 0.18840191E+04 0.60197374E+05 18.873686 15.006007 0.763331 2.043919 0.996402 53.342194 147.052311 0.427698 0.448205 -1.109196 -0.005022 0.003579 0.006244 0.008776 -0.060121 0.072204 -0.033050 0.073148 0.138349 -0.093882 -0.032069 0.125951 24.608091 23.342321 -0.113131 -10.341930 26.109065 5.667152 24.372888 0.000001 26 Cu 13.816922 -0.463845 9.942211 0.350612 101.737796 0.18839552E+04 0.60194700E+05 18.873305 15.005665 0.763531 2.043978 0.996403 53.341666 147.049115 0.427708 0.448199 -1.109201 0.005018 -0.003582 -0.006232 0.008766 -0.069755 0.055530 -0.056637 0.018685 0.138348 -0.093819 -0.032070 0.125889 24.607746 25.873856 0.781950 -8.789814 23.578107 7.860886 24.371275 0.000001 27 Cu 12.504782 9.770151 15.315101 0.350613 101.737887 0.18839567E+04 0.60194749E+05 18.873297 15.005656 0.763540 2.043981 0.996403 53.341715 147.049168 0.427709 0.448198 -1.109202 -0.005072 0.003529 -0.006217 0.008766 0.092579 0.016236 -0.028886 -0.034877 -0.185461 -0.093820 -0.032069 0.125889 24.607739 23.340994 -8.898701 5.268790 19.898186 -2.080365 30.584037 -0.000001 28 Cu 5.043123 -3.565801 16.922240 0.350604 101.740134 0.18840262E+04 0.60197643E+05 18.873695 15.006013 0.763347 2.043922 0.996402 53.342332 147.052623 0.427699 0.448203 -1.109197 0.005085 -0.003528 0.006221 0.008775 0.082948 0.032914 -0.005299 -0.089337 -0.185453 -0.093884 -0.032068 0.125952 24.608105 25.875523 -8.004259 3.719104 17.365891 -4.273571 30.582901 0.000001 29 Cu -5.042908 20.786333 5.372890 0.350613 101.737748 0.18839534E+04 0.60194629E+05 18.873297 15.005656 0.763531 2.043978 0.996403 53.341644 147.049022 0.427708 0.448199 -1.109202 -0.005050 -0.007166 -0.000053 0.008766 -0.032211 -0.088024 0.062529 0.022830 -0.012623 -0.093819 -0.032070 0.125888 24.607738 23.341687 9.012451 5.072422 29.713590 -3.586523 20.767937 0.000002 30 Cu -3.730687 4.030052 16.118671 0.350604 101.739986 0.18840228E+04 0.60197518E+05 18.873697 15.006016 0.763338 2.043920 0.996402 53.342255 147.052475 0.427699 0.448204 -1.109196 0.005048 0.007178 0.000055 0.008775 -0.012954 -0.088019 0.062529 0.009209 0.109923 -0.093883 -0.032068 0.125952 24.608106 25.872763 7.221944 5.071903 30.982499 -3.586930 16.969057 0.000001 31 Cu 8.117842 -5.739912 20.687992 0.350613 101.737922 0.18839573E+04 0.60194776E+05 18.873300 15.005659 0.763541 2.043981 0.996403 53.341727 147.049213 0.427709 0.448198 -1.109202 -0.005049 0.003537 -0.006231 0.008765 -0.060126 -0.071907 0.033475 0.073153 0.138349 -0.093820 -0.032069 0.125889 24.607744 23.341687 -0.113276 10.341220 26.110285 -5.666861 24.371260 0.000001 32 Cu 9.430063 11.944262 11.549350 0.350604 101.740092 0.18840253E+04 0.60197612E+05 18.873699 15.006017 0.763341 2.043921 0.996402 53.342297 147.052554 0.427699 0.448204 -1.109197 0.005048 -0.003541 0.006244 0.008775 -0.069750 -0.055227 0.057058 0.018684 0.138352 -0.093883 -0.032068 0.125951 24.608110 25.872771 0.781509 8.790335 23.578644 -7.861454 24.372914 -0.000001 33 Cu 16.891590 -2.638026 6.176460 0.350604 101.739921 0.18840212E+04 0.60197457E+05 18.873695 15.006014 0.763334 2.043919 0.996402 53.342229 147.052420 0.427698 0.448204 -1.109196 -0.005022 0.003618 0.006221 0.008776 0.092591 -0.015966 0.029265 -0.034787 -0.185453 -0.093883 -0.032069 0.125952 24.608104 23.342336 -8.899864 -5.268868 19.899081 2.081904 30.582895 0.000001 34 Cu 0.656172 8.842173 4.569321 0.350613 101.737656 0.18839530E+04 0.60194618E+05 18.873294 15.005662 0.763525 2.043977 0.996403 53.341620 147.048992 0.427708 0.448200 -1.109201 0.005018 -0.003606 -0.006218 0.008766 0.082967 -0.032645 0.005678 -0.089251 -0.185461 -0.093818 -0.032070 0.125889 24.607725 25.873814 -8.003194 -3.717622 17.365321 4.274008 30.584040 0.000001 35 Cu -0.655968 8.378343 16.118671 0.350613 101.737664 0.18839522E+04 0.60194587E+05 18.873296 15.005659 0.763527 2.043977 0.996403 53.341612 147.048972 0.427708 0.448200 -1.109201 -0.005073 -0.007149 -0.000052 0.008766 -0.032228 0.088294 -0.062147 0.022736 -0.012623 -0.093819 -0.032070 0.125889 24.607734 23.340976 9.012204 -5.072183 29.714302 3.586843 20.767923 0.000000 36 Cu -8.117627 16.438042 5.372890 0.350604 101.739853 0.18840205E+04 0.60197427E+05 18.873685 15.006009 0.763335 2.043920 0.996402 53.342214 147.052349 0.427698 0.448204 -1.109196 0.005085 0.007152 0.000055 0.008776 -0.012970 0.088292 -0.062142 0.009123 0.109924 -0.093883 -0.032069 0.125951 24.608086 25.875490 7.222920 -5.072397 30.979729 3.586202 16.969040 0.000002 37 H 3.944786 6.408845 6.965415 0.082152 1.331576 0.10189682E+02 0.10705901E+03 2.026795 1.885782 -1.440281 2.168900 0.993176 4.141124 12.286067 0.445441 1.308740 -0.699782 0.035116 0.020902 -0.019679 0.045357 0.004731 0.000603 -0.002983 0.011993 0.029476 -0.012951 0.002704 0.010247 2.056675 2.210028 0.549314 -0.177200 2.005733 -0.208626 1.954263 0.000000 38 H 1.030108 3.924743 6.776289 0.115703 1.455619 0.10448975E+02 0.10865207E+03 2.077332 1.863906 -0.999303 2.413958 0.997829 3.456977 9.663549 0.472429 1.246825 -0.720196 -0.028011 -0.031822 -0.013458 0.044478 0.021459 -0.002721 -0.008833 0.001635 0.006820 -0.023439 -0.000046 0.023486 2.197716 2.178035 0.679320 0.462015 2.328858 0.547199 2.086255 -0.000001 39 H 1.446005 4.293286 9.112422 0.141723 1.284369 0.93293094E+01 0.94197732E+02 1.896104 1.751332 -0.959486 2.441866 0.998626 3.307577 9.078979 0.492036 1.232873 -0.723003 -0.030791 -0.022665 0.027941 0.047355 0.029876 -0.000882 -0.004185 0.003108 0.029944 -0.035038 0.009320 0.025718 1.945254 1.743813 0.272997 -0.374782 1.691675 -0.278802 2.400272 -0.000001 40 H 5.357385 6.493236 8.646055 0.147069 1.079980 0.82136146E+01 0.82095288E+02 1.810079 1.730260 -1.405954 2.230911 0.993286 3.694899 10.831833 0.448335 1.366847 -0.689474 0.014465 0.001854 -0.030145 0.033487 0.003165 -0.002306 0.007731 0.010186 0.015545 -0.012308 0.003404 0.008904 1.848021 1.888340 0.102403 -0.098631 1.420442 -0.028937 2.235283 0.000000 41 H -3.967401 -3.090659 20.844665 0.097591 1.272872 0.93738558E+01 0.96902640E+02 1.992485 1.827895 -1.529211 2.132210 0.992198 4.175706 12.476275 0.443275 1.336643 -0.692878 -0.031452 0.030229 0.010433 0.044854 0.001050 -0.010056 -0.006020 0.005764 -0.029338 -0.015814 0.002344 0.013469 2.051590 2.118100 -0.491975 -0.257801 2.415419 0.075262 1.621250 -0.000000 42 H -2.293364 -6.600903 21.285242 0.125914 1.251474 0.88405144E+01 0.87949287E+02 1.863135 1.704199 -0.834100 2.498985 0.999473 3.220202 8.734831 0.499755 1.231954 -0.724126 0.015798 -0.040201 0.021729 0.048351 -0.015214 -0.009154 -0.014352 -0.008351 -0.031295 -0.026840 0.004475 0.022365 1.960176 1.569504 -0.005001 0.011311 2.736796 -0.452583 1.574227 -0.000000 43 H -0.938689 -5.284420 19.697016 0.127335 1.456593 0.10857693E+02 0.11443096E+03 2.094702 1.912506 -1.174072 2.329194 0.996246 3.594880 10.245167 0.460046 1.263279 -0.715075 0.036298 -0.024166 -0.016389 0.046585 -0.013920 -0.018051 -0.006429 -0.019065 -0.027111 -0.029800 0.008041 0.021758 2.166634 2.742059 -0.205260 -0.623937 1.899282 0.070212 1.858559 -0.000001 44 H -3.191795 -1.476377 19.720656 0.140083 1.003528 0.75912990E+01 0.75361380E+02 1.796023 1.717086 -1.605651 2.124652 0.991570 4.035463 12.297603 0.423618 1.456463 -0.669915 -0.020172 0.008891 0.024079 0.032646 -0.002868 -0.003064 -0.005134 -0.009710 -0.006543 -0.008289 -0.000281 0.008569 1.846115 1.993876 -0.050367 -0.381699 1.735302 -0.186713 1.809168 0.000000 45 H 13.501199 -0.348632 3.780366 0.082156 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0.022307 -0.024076 0.001668 -0.011404 -0.086465 0.051442 -0.058079 0.012542 0.045537 12.267432 4.825417 -1.728428 1.112367 12.101426 -7.145114 19.875452 0.000000 603 N -2.001162 4.246610 19.989516 -0.240990 42.894421 0.55127397E+03 0.13548451E+05 10.412024 7.649316 -0.011561 2.010951 0.999103 28.628284 80.126226 0.626145 0.398024 -1.092549 -0.025661 -0.070986 0.083105 0.112267 -0.039222 -0.040819 0.022719 0.059042 -0.027934 -0.044767 -0.033778 0.078546 13.626634 8.195086 -3.906319 -0.232194 20.574839 -6.899628 12.109978 0.000000 604 N -1.365938 2.343465 20.886144 0.028144 33.297793 0.31305834E+03 0.66484068E+04 8.655112 5.618682 0.294929 2.190157 0.999141 22.718947 58.228859 0.762674 0.378159 -1.111715 -0.018083 0.004785 0.012908 0.022727 -0.031163 -0.042556 -0.022417 0.009173 -0.093669 -0.070537 0.017797 0.052740 12.245862 8.968570 -6.664170 0.406591 20.054586 -4.734796 7.714430 0.000000 605 N 0.826805 8.994518 14.947381 -0.240610 41.704942 0.51973385E+03 0.12603856E+05 10.186116 7.379143 -0.050811 1.990942 0.999584 28.612629 79.907388 0.642868 0.392882 -1.094600 0.095465 0.048850 -0.034427 0.112628 -0.009535 0.031196 0.021761 0.005764 0.112361 -0.045223 -0.010011 0.055234 13.768758 14.909330 2.767873 -7.644309 7.314007 0.449168 19.082938 0.000000 606 N 2.062326 9.379402 13.306715 0.049994 32.150011 0.29989612E+03 0.63067255E+04 8.461712 5.481722 0.282485 2.186904 0.999153 22.545552 57.676943 0.775137 0.375746 -1.112460 0.010624 -0.000809 0.019566 0.022280 0.028196 -0.005432 0.021089 0.035921 0.120522 -0.058069 0.012502 0.045567 12.267794 11.038759 2.097601 -7.227832 5.532077 -0.378308 20.232545 0.000000 607 N -8.881991 22.061500 4.085761 -0.240996 42.897653 0.55136325E+03 0.13551331E+05 10.412943 7.650346 -0.011486 2.010962 0.999103 28.629386 80.133982 0.626046 0.398067 -1.092508 -0.025854 0.107410 -0.020021 0.112277 -0.017105 -0.029317 0.038967 0.001234 0.154883 -0.044772 -0.033885 0.078658 13.627353 6.891654 -1.613877 -1.024800 17.983250 -8.016757 16.007155 0.000000 608 N -0.154934 -1.267711 2.468306 0.028247 33.299099 0.31303111E+03 0.66476400E+04 8.655297 5.618236 0.294394 2.189988 0.999141 22.717648 58.223445 0.762750 0.378132 -1.111743 -0.006760 0.012797 0.017501 0.022711 -0.006758 -0.021295 0.007691 -0.086347 0.139874 -0.070671 0.017819 0.052852 12.247726 5.078394 -0.095880 -1.796946 12.713523 -7.854847 18.951261 0.000000 609 N -7.946024 14.652013 4.517956 -0.240595 41.705609 0.51973937E+03 0.12603952E+05 10.186160 7.379139 -0.050822 1.990942 0.999585 28.612094 79.904307 0.642877 0.392877 -1.094610 -0.026727 -0.097443 -0.049756 0.112629 -0.019223 0.010341 -0.007735 0.089235 -0.025894 -0.045125 -0.009930 0.055055 13.768251 13.060316 -4.471853 -2.706990 18.477011 7.429054 9.767427 0.000000 610 N 19.121767 12.865737 3.731365 0.050019 32.149830 0.29989064E+03 0.63065583E+04 8.461594 5.481613 0.282497 2.186905 0.999153 22.545447 57.675753 0.775160 0.375738 -1.112470 -0.019175 0.006825 -0.009130 0.022307 -0.014017 0.001662 0.031135 0.039726 -0.121926 -0.058079 0.012542 0.045537 12.267435 12.379375 -6.626234 -2.737546 17.197923 5.970655 7.225007 0.000000 611 N -2.560970 17.591882 6.660020 -0.240976 42.893926 0.55130052E+03 0.13549336E+05 10.412214 7.649721 -0.011545 2.010952 0.999103 28.628937 80.130084 0.626098 0.398047 -1.092527 0.109854 0.011417 0.020031 0.112247 -0.013711 -0.046382 0.014866 0.020553 0.154929 -0.044693 -0.033939 0.078632 13.626570 17.765487 2.230620 7.217151 7.109075 3.637800 16.005149 0.000000 612 N -1.143457 18.043552 8.277475 0.028246 33.300734 0.31305465E+03 0.66483588E+04 8.655943 5.618746 0.294323 2.189966 0.999141 22.718402 58.229025 0.762644 0.378172 -1.111697 0.014289 -0.002121 -0.017485 0.022680 0.021869 -0.014271 0.017584 0.075644 0.139945 -0.070688 0.017849 0.052839 12.248232 11.926386 2.324791 6.806279 5.866654 4.312453 18.951655 0.000000 613 N 16.462797 16.004511 6.227825 -0.240584 41.702184 0.51969482E+03 0.12602762E+05 10.185913 7.378959 -0.050858 1.990930 0.999584 28.612460 79.908296 0.642859 0.392892 -1.094586 -0.082941 -0.057683 0.049754 0.112614 -0.043003 0.010849 -0.006991 -0.045300 -0.025850 -0.045209 -0.009824 0.055033 13.768883 20.690185 -1.774406 -7.909378 10.847409 0.077179 9.769054 0.000000 614 N 14.529928 16.112717 7.014416 0.050103 32.145826 0.29986760E+03 0.63060950E+04 8.461558 5.481921 0.282326 2.186861 0.999153 22.545050 57.679086 0.775011 0.375809 -1.112392 0.012854 -0.015783 0.009155 0.022319 -0.023393 -0.028734 -0.011867 -0.013243 -0.121903 -0.057990 0.012450 0.045540 12.266627 20.824953 -3.636757 -6.541881 8.749641 0.589832 7.225286 0.000000 615 N -4.103067 5.732778 12.247826 -0.241008 42.896259 0.55132558E+03 0.13550065E+05 10.412346 7.649777 -0.011736 2.010883 0.999102 28.629304 80.130647 0.626112 0.398034 -1.092539 -0.058361 -0.047838 -0.083099 0.112249 -0.049059 -0.034869 0.031072 0.003366 -0.027845 -0.044714 -0.033822 0.078535 13.626725 21.653884 0.851580 6.426764 7.115729 2.519032 12.110561 0.000000 616 N -6.109123 5.697282 11.351198 0.028160 33.300235 0.31306376E+03 0.66484368E+04 8.655113 5.618333 0.294845 2.190120 0.999141 22.718369 58.223751 0.762792 0.378106 -1.111774 0.010550 -0.015468 -0.012927 0.022752 -0.027128 0.007001 0.047689 0.032009 -0.093630 -0.070633 0.017879 0.052755 12.246774 23.014993 -1.699598 4.600421 6.011337 1.194102 7.713993 0.000000 617 N -0.569268 9.981728 17.289961 -0.240599 41.703227 0.51971966E+03 0.12603504E+05 10.186008 7.379130 -0.050947 1.990899 0.999585 28.612893 79.909732 0.642853 0.392891 -1.094587 0.014211 0.106283 0.034438 0.112623 -0.009222 -0.010020 -0.036473 0.007470 0.112319 -0.045045 -0.010023 0.055068 13.768903 6.418462 -0.234774 -2.971778 15.805102 7.059364 19.083146 0.000000 618 N -0.618211 11.274915 18.930627 0.050026 32.148151 0.29988737E+03 0.63065284E+04 8.461449 5.481733 0.282573 2.186937 0.999154 22.545402 57.677490 0.775113 0.375759 -1.112445 -0.004290 0.009764 -0.019598 0.022312 0.010638 -0.021656 -0.001843 -0.063383 0.120602 -0.058068 0.012509 0.045558 12.266929 4.825259 -0.099070 -2.052217 11.745833 6.940438 20.229694 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000107 The total net atomic charge of the unit cell is 0.000004 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= 1605473 The rms potential error without charges in kcal/mol is= 3.90976 The rms potential error with partial charges in kcal/mol is= 1.75039 The RRMSE value at monopole order= 0.44770 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.74865 The RRMSE value at monopole order with cloud penetration is= 0.44725 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.66261 The RRMSE value at dipole order= 0.16948 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.66098 The RRMSE value at dipole order with cloud penetration= 0.16906 ****************************************************** 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.