114 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.166300 0.000000 0.000000 }, { 0.000000 14.260400 0.000000 }, { 0.000000 -0.332367 10.558470 }] Cu 8.598250 -0.064606 2.496339 0.860365 Cu 5.105923 12.657888 5.008093 0.690761 Cu 3.515100 -0.101577 2.782896 0.860364 Cu 0.022773 1.436329 0.271142 0.690787 Cu 1.568050 -0.267761 8.062131 0.860374 Cu 5.060377 1.270145 5.550377 0.690753 Cu 6.651200 -0.230790 7.775574 0.860377 Cu -0.022773 12.491704 10.287328 0.690801 Cu 0.000000 6.964017 5.279235 0.923590 Cu 5.083150 7.130200 0.000000 0.923568 Cu 0.000000 7.130200 0.000000 0.901123 Cu 5.083150 6.964017 5.279235 0.902687 Cu 0.000000 -0.166184 5.279235 0.896960 Cu 5.083150 0.000000 0.000000 0.896949 H 8.905679 9.666638 3.684906 0.116833 H 0.660810 10.474289 2.037785 0.134720 H 2.409413 9.629539 3.051398 0.131623 H 1.779102 10.074082 5.691015 0.105597 H 8.448195 14.197043 0.200611 0.560695 H 8.326200 0.787332 4.434557 0.525480 H 3.822529 4.427578 1.594329 0.116908 H 5.743959 3.619928 3.241450 0.134712 H 7.492563 4.464678 2.227837 0.131622 H 6.862253 3.687768 10.146690 0.105528 H 3.365045 -0.102827 5.078624 0.560699 H 3.243050 13.306885 0.844678 0.525481 H 1.260621 4.261395 6.873564 0.116835 H 9.505490 3.453744 8.520685 0.134720 H 7.756887 4.298494 7.507072 0.131624 H 8.387197 3.853951 4.867455 0.105597 H 1.718105 -0.269010 10.357859 0.560693 H 1.840100 13.140701 6.123913 0.525479 H 6.343771 9.500455 8.964141 0.116910 H 4.422340 10.308105 7.317020 0.134713 H 2.673737 9.463355 8.330633 0.131623 H 3.304047 10.240265 0.411780 0.105528 H 6.801255 14.030860 5.479846 0.560698 H 6.923250 0.621148 9.713792 0.525482 C 9.886727 9.400473 3.546590 0.039019 C 0.587612 10.517060 2.953204 -0.180291 C 1.954979 10.208030 3.574042 -0.184989 C 1.644907 9.482831 4.889627 0.037575 C 9.985340 8.106232 2.734644 0.588477 C -0.004067 11.864217 3.379766 0.644385 C 2.871980 11.416168 3.728196 0.656649 C 2.477527 8.205069 5.094462 0.580793 C 4.803577 4.693744 1.732645 0.038952 C 5.670762 3.577157 2.326031 -0.180281 C 7.038129 3.886186 1.705193 -0.185006 C 6.728057 4.611385 0.389608 0.037629 C 4.902190 5.987985 2.544591 0.588540 C 5.079083 2.230000 1.899469 0.644389 C 7.955130 2.678049 1.551039 0.656658 C 7.560677 5.889148 0.184773 0.580735 C 0.279573 4.527560 7.011880 0.039018 C 9.578688 3.410973 7.605266 -0.180291 C 8.211321 3.720003 6.984428 -0.184989 C 8.521393 4.445202 5.668843 0.037574 C 0.180960 5.821801 7.823826 0.588478 C 0.004067 2.063816 7.178704 0.644386 C 7.294320 2.511865 6.830274 0.656651 C 7.688773 5.722964 5.464008 0.580792 C 5.362723 9.234289 8.825825 0.038951 C 4.495538 10.350876 8.232439 -0.180280 C 3.128171 10.041847 8.853277 -0.185007 C 3.438243 9.316648 10.168862 0.037630 C 5.264110 7.940048 8.013879 0.588540 C 5.087217 11.698033 8.659001 0.644391 C 2.211170 11.249984 9.007431 0.656660 C 2.605623 8.038885 10.373697 0.580735 O 0.221117 9.205895 4.885087 -0.267612 O 0.156154 7.038081 3.306913 -0.529806 O 9.714408 8.241567 1.520420 -0.518601 O 9.407691 12.403369 2.529176 -0.570001 O 0.267984 12.276794 4.529689 -0.532691 O 2.771333 12.305378 2.846986 -0.564416 O 3.670238 11.400556 4.704326 -0.536803 O 3.693315 8.322558 4.900186 -0.498654 O 1.910044 7.143239 5.484069 -0.546714 O 8.983654 14.156092 0.554742 -1.075812 O 8.472391 0.126612 4.422098 -1.027841 O 5.304267 4.888322 0.394148 -0.267605 O 5.239304 7.056135 1.972322 -0.529712 O 4.631258 5.852649 3.758815 -0.518912 O 4.324541 1.690848 2.750059 -0.569999 O 5.351134 1.817423 0.749546 -0.532678 O 7.854483 1.788839 2.432249 -0.564439 O 8.753388 2.693660 0.574909 -0.536777 O 8.776465 5.771658 0.379049 -0.498355 O 6.993194 6.618611 10.353636 -0.546784 O 3.900504 -0.061875 4.724493 -1.075792 O 3.389241 13.967605 0.857137 -1.027834 O 9.945183 4.722138 5.673383 -0.267612 O 10.010146 6.889952 7.251557 -0.529807 O 0.451892 5.686466 9.038050 -0.518601 O 0.758609 1.524664 8.029294 -0.570005 O 9.898316 1.651239 6.028781 -0.532693 O 7.394967 1.622655 7.711484 -0.564421 O 6.496062 2.527477 5.854144 -0.536802 O 6.472985 5.605475 5.658284 -0.498654 O 8.256256 6.784794 5.074401 -0.546714 O 1.182646 -0.228059 10.003728 -1.075820 O 1.693909 13.801421 6.136372 -1.027846 O 4.862033 9.039711 10.164322 -0.267605 O 4.926996 6.871898 8.586148 -0.529711 O 5.535042 8.075384 6.799655 -0.518912 O 5.841759 12.237185 7.808411 -0.570007 O 4.815166 12.110610 9.808924 -0.532678 O 2.311817 12.139194 8.126221 -0.564445 O 1.412912 11.234373 9.983561 -0.536778 O 1.389835 8.156375 10.179421 -0.498355 O 3.173106 7.309422 0.204834 -0.546784 O 6.265796 13.989908 5.833977 -1.075801 O 6.777059 -0.039572 9.701333 -1.027840 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 8.598250 -0.064606 2.496339 0.860365 61.467119 0.10475828E+04 0.28974357E+05 13.964808 11.551529 0.513501 2.078334 0.998171 42.260126 109.257806 0.463616 0.477663 -1.089029 -0.028738 -0.028655 -0.017179 0.044069 -0.121790 -0.057865 0.025479 -0.195116 0.393393 -0.226442 0.060422 0.166019 15.820006 10.997604 -5.403506 -0.108688 16.329135 -2.105300 20.133278 0.593986 2 Cu 5.105923 12.657888 5.008093 0.690761 62.488914 0.12426923E+04 0.36069943E+05 14.398608 12.817937 0.231451 1.949822 0.998841 45.998449 124.057690 0.425618 0.495797 -1.072955 -0.057838 0.078899 0.104264 0.142973 0.087466 0.058374 0.009176 -0.028252 -0.381123 -0.146034 -0.013306 0.159340 15.550516 17.838039 5.860906 4.904477 16.217431 2.597028 12.596080 0.262716 3 Cu 3.515100 -0.101577 2.782896 0.860364 61.467559 0.10475886E+04 0.28974549E+05 13.964850 11.551539 0.513541 2.078343 0.998171 42.260320 109.258273 0.463618 0.477661 -1.089030 -0.028735 0.028656 0.017175 0.044066 0.121786 0.057869 0.025475 -0.195112 0.393379 -0.226436 0.060422 0.166014 15.820089 10.997652 5.403551 0.108687 16.329248 -2.105375 20.133368 0.593966 4 Cu 0.022773 1.436329 0.271142 0.690787 62.480947 0.12425171E+04 0.36063490E+05 14.397279 12.816953 0.231557 1.949874 0.998841 45.995934 124.047443 0.425640 0.495791 -1.072961 -0.057793 -0.078849 -0.104271 0.142932 -0.087392 -0.058392 0.009166 -0.028304 -0.381321 -0.146100 -0.013202 0.159302 15.548887 17.835986 -5.859937 -4.903737 16.215870 2.596614 12.594803 0.262772 5 Cu 1.568050 -0.267761 8.062131 0.860374 61.465833 0.10475579E+04 0.28973481E+05 13.964601 11.551380 0.513517 2.078344 0.998171 42.259691 109.256135 0.463620 0.477662 -1.089030 0.028740 0.028655 0.017178 0.044070 -0.121789 -0.057863 0.025479 -0.195110 0.393381 -0.226436 0.060421 0.166015 15.819754 10.997434 -5.403397 -0.108690 16.328875 -2.105250 20.132953 0.593986 6 Cu 5.060377 1.270145 5.550377 0.690753 62.487731 0.12426652E+04 0.36068989E+05 14.398529 12.817884 0.231405 1.949815 0.998841 45.997666 124.055632 0.425615 0.495804 -1.072950 0.057807 -0.078865 -0.104269 0.142945 0.087418 0.058392 0.009172 -0.028273 -0.381283 -0.146088 -0.013233 0.159322 15.550419 17.837907 5.860839 4.904427 16.217347 2.596999 12.596003 0.262701 7 Cu 6.651200 -0.230790 7.775574 0.860377 61.466935 0.10475736E+04 0.28974024E+05 13.964744 11.551443 0.513568 2.078354 0.998171 42.260084 109.257355 0.463620 0.477660 -1.089031 0.028732 -0.028655 -0.017176 0.044064 0.121791 0.057869 0.025475 -0.195119 0.393389 -0.226443 0.060425 0.166018 15.819978 10.997570 5.403521 0.108694 16.329156 -2.105344 20.133209 0.593944 8 Cu -0.022773 12.491704 10.287328 0.690801 62.481482 0.12425289E+04 0.36063904E+05 14.397316 12.816975 0.231580 1.949878 0.998841 45.996279 124.048357 0.425642 0.495788 -1.072963 0.057801 0.078857 0.104272 0.142941 -0.087402 -0.058395 0.009169 -0.028305 -0.381315 -0.146100 -0.013213 0.159313 15.548935 17.836051 -5.859976 -4.903767 16.215909 2.596642 12.594846 0.262786 9 Cu 0.000000 6.964017 5.279235 0.923590 55.460360 0.89191252E+03 0.23226566E+05 12.215620 10.051651 1.583977 2.460423 0.998084 38.139047 89.619873 0.553681 0.424799 -1.144116 0.000000 -0.000000 -0.000000 0.000000 -0.026013 0.009661 0.028309 0.230925 0.205944 -0.156472 0.069586 0.086886 14.406109 15.293141 5.966159 -2.217481 13.340110 -5.374637 14.585076 0.749330 10 Cu 5.083150 7.130200 0.000000 0.923568 55.462889 0.89195673E+03 0.23228055E+05 12.216110 10.051987 1.583847 2.460378 0.998083 38.139534 89.622290 0.553663 0.424807 -1.144109 0.000000 -0.000000 0.000000 0.000000 0.026015 -0.009636 0.028321 0.230891 0.206083 -0.156481 0.069639 0.086841 14.406810 15.294319 -5.966456 2.217589 13.340679 -5.375055 14.585433 0.749308 11 Cu 0.000000 7.130200 0.000000 0.901123 57.732948 0.82085102E+03 0.21147934E+05 12.996849 9.948877 0.907850 2.237785 0.996214 39.022956 94.243552 0.525760 0.452184 -1.115147 0.000000 -0.000000 0.000000 0.000001 0.033629 -0.061324 0.049219 -0.113411 -0.091962 -0.115652 0.023145 0.092507 15.790563 16.715463 6.266530 -1.224032 13.107657 4.796224 17.548567 -0.002096 12 Cu 5.083150 6.964017 5.279235 0.902687 57.619940 0.81907820E+03 0.21087824E+05 12.970950 9.930819 0.913138 2.239730 0.996226 39.017826 94.154679 0.526895 0.451519 -1.115717 0.000000 -0.000000 0.000000 0.000000 -0.031446 0.059486 0.047539 -0.113482 -0.093083 -0.112516 0.021128 0.091388 15.757450 16.678923 -6.251312 1.222232 13.081277 4.785445 17.512150 -0.005857 13 Cu 0.000000 -0.166184 5.279235 0.896960 55.767527 0.94650907E+03 0.25431023E+05 12.862962 10.813108 0.745350 2.159464 0.998952 40.983352 103.206237 0.492107 0.463242 -1.101383 0.000001 0.000001 -0.000000 0.000002 -0.048309 0.116612 0.079330 0.039908 -0.510453 -0.240186 0.087381 0.152805 14.259538 14.923059 -3.555820 3.224803 14.571438 4.229345 13.284115 0.671075 14 Cu 5.083150 0.000000 0.000000 0.896949 55.768550 0.94653000E+03 0.25431746E+05 12.863152 10.813259 0.745336 2.159455 0.998952 40.983661 103.207603 0.492101 0.463244 -1.101381 -0.000000 -0.000000 0.000000 0.000000 0.048313 -0.116620 0.079339 0.039909 -0.510482 -0.240203 0.087388 0.152814 14.259747 14.923223 3.555835 -3.224873 14.571642 4.229440 13.284376 0.671048 15 H 8.905679 9.666638 3.684906 0.116833 1.216026 0.97862643E+01 0.10010463E+03 1.844209 1.799582 -0.691113 2.550721 0.999239 3.422494 9.488056 0.482515 1.240960 -0.721067 -0.049386 0.015626 0.015485 0.054064 -0.004065 -0.001851 0.000210 0.016450 0.011489 -0.011093 0.003025 0.008068 1.849441 2.381548 -0.139688 -0.098231 1.671208 0.015919 1.495567 0.000147 16 H 0.660810 10.474289 2.037785 0.134720 0.834498 0.61497495E+01 0.57546586E+02 1.566930 1.530834 -1.110828 2.373712 0.995871 3.535801 10.242692 0.458051 1.428993 -0.677475 0.007411 -0.002530 -0.038149 0.038944 -0.003025 -0.003361 -0.001276 0.007981 0.014939 -0.007925 0.000880 0.007044 1.586355 1.351230 -0.001914 -0.069652 1.438587 0.034466 1.969248 0.000614 17 H 2.409413 9.629539 3.051398 0.131623 0.765461 0.55574150E+01 0.49951582E+02 1.402629 1.394412 -0.668928 2.579892 0.999856 3.147993 8.511757 0.519385 1.312020 -0.702514 0.018758 -0.028022 -0.021779 0.040142 -0.004023 -0.004956 0.006343 0.002117 0.000554 -0.006884 -0.003383 0.010267 1.412203 1.339703 -0.145822 -0.127767 1.464011 0.152575 1.432896 0.000114 18 H 1.779102 10.074082 5.691015 0.105597 1.043053 0.81219204E+01 0.80413838E+02 1.733203 1.689854 -0.924087 2.434066 0.996563 3.646780 10.411260 0.469205 1.318472 -0.700363 -0.002506 0.032077 0.041154 0.052238 0.000621 -0.003466 0.007308 0.002904 0.028600 -0.009660 -0.003300 0.012959 1.756705 1.472589 0.106930 0.181192 1.763739 0.342190 2.033788 0.000220 19 H 8.448195 14.197043 0.200611 0.560695 0.161479 0.73668141E+00 0.41657359E+01 0.591150 0.587128 -1.556056 2.453448 0.999959 1.492680 3.669051 0.617273 1.754758 -0.626544 -0.006459 0.002019 -0.003933 0.007827 -0.000063 -0.000896 -0.001296 -0.002271 -0.003008 -0.002052 -0.000144 0.002196 0.594352 0.633392 -0.024255 0.045192 0.562146 -0.006234 0.587516 0.001414 20 H 8.326200 0.787332 4.434557 0.525480 0.198548 0.96673580E+00 0.58219481E+01 0.663387 0.660085 -1.564052 2.421440 0.999910 1.619011 4.040735 0.601759 1.690141 -0.635600 -0.009519 0.014578 0.005042 0.018126 -0.001200 -0.000125 0.000850 -0.007310 -0.012533 -0.004250 -0.001758 0.006008 0.666076 0.640526 -0.026365 0.002033 0.689775 0.004314 0.667927 0.001213 21 H 3.822529 4.427578 1.594329 0.116908 1.215946 0.97856479E+01 0.10009818E+03 1.844249 1.799623 -0.691459 2.550613 0.999237 3.422369 9.488145 0.482464 1.241094 -0.721038 -0.049371 -0.015621 -0.015497 0.054052 0.004062 0.001858 0.000214 0.016457 0.011463 -0.011090 0.003013 0.008077 1.849481 2.381604 0.139689 0.098231 1.671243 0.015917 1.495594 0.000151 22 H 5.743959 3.619928 3.241450 0.134712 0.834574 0.61505047E+01 0.57555614E+02 1.567034 1.530933 -1.110943 2.373639 0.995868 3.536115 10.243889 0.458032 1.429002 -0.677471 0.007421 0.002525 0.038146 0.038943 0.003032 0.003370 -0.001278 0.007961 0.014948 -0.007926 0.000874 0.007051 1.586462 1.351315 0.001912 0.069665 1.438684 0.034463 1.969388 0.000602 23 H 7.492563 4.464678 2.227837 0.131622 0.765382 0.55565963E+01 0.49941901E+02 1.402487 1.394273 -0.668884 2.579928 0.999856 3.147656 8.510379 0.519435 1.311953 -0.702530 0.018771 0.028024 0.021769 0.040144 0.004029 0.004949 0.006345 0.002137 0.000547 -0.006890 -0.003377 0.010268 1.412057 1.339573 0.145805 0.127749 1.463854 0.152551 1.432745 0.000115 24 H 6.862253 3.687768 10.146690 0.105528 1.043159 0.81228734E+01 0.80424954E+02 1.733255 1.689902 -0.923893 2.434120 0.996564 3.646958 10.411590 0.469224 1.318392 -0.700380 -0.002501 -0.032095 -0.041164 0.052257 -0.000622 0.003465 0.007311 0.002894 0.028600 -0.009659 -0.003303 0.012962 1.756760 1.472630 -0.106933 -0.181200 1.763795 0.342206 2.033855 0.000221 25 H 3.365045 -0.102827 5.078624 0.560699 0.161481 0.73668870E+00 0.41657848E+01 0.591150 0.587129 -1.556045 2.453451 0.999959 1.492683 3.669054 0.617276 1.754744 -0.626546 -0.006458 -0.002019 0.003933 0.007827 0.000064 0.000896 -0.001295 -0.002271 -0.003008 -0.002052 -0.000144 0.002196 0.594352 0.633393 0.024256 -0.045192 0.562147 -0.006234 0.587517 0.001415 26 H 3.243050 13.306885 0.844678 0.525481 0.198550 0.96674672E+00 0.58220280E+01 0.663389 0.660087 -1.564055 2.421437 0.999910 1.619016 4.040747 0.601760 1.690134 -0.635601 -0.009519 -0.014577 -0.005042 0.018125 0.001200 0.000124 0.000850 -0.007310 -0.012533 -0.004250 -0.001758 0.006008 0.666078 0.640528 0.026365 -0.002033 0.689777 0.004314 0.667930 0.001213 27 H 1.260621 4.261395 6.873564 0.116835 1.216017 0.97861700E+01 0.10010338E+03 1.844197 1.799571 -0.691107 2.550724 0.999239 3.422477 9.487982 0.482518 1.240956 -0.721068 0.049386 -0.015626 -0.015486 0.054065 -0.004065 -0.001851 0.000210 0.016450 0.011489 -0.011093 0.003025 0.008068 1.849428 2.381530 -0.139687 -0.098230 1.671197 0.015919 1.495558 0.000146 28 H 9.505490 3.453744 8.520685 0.134720 0.834494 0.61497128E+01 0.57546147E+02 1.566924 1.530829 -1.110823 2.373716 0.995871 3.535787 10.242637 0.458052 1.428992 -0.677475 -0.007411 0.002530 0.038149 0.038944 -0.003025 -0.003361 -0.001276 0.007981 0.014939 -0.007925 0.000881 0.007044 1.586349 1.351226 -0.001914 -0.069652 1.438582 0.034465 1.969241 0.000613 29 H 7.756887 4.298494 7.507072 0.131624 0.765461 0.55574135E+01 0.49951564E+02 1.402629 1.394411 -0.668929 2.579891 0.999856 3.147992 8.511753 0.519385 1.312019 -0.702514 -0.018758 0.028022 0.021779 0.040143 -0.004023 -0.004956 0.006343 0.002117 0.000555 -0.006884 -0.003383 0.010267 1.412203 1.339702 -0.145821 -0.127767 1.464011 0.152575 1.432895 0.000114 30 H 8.387197 3.853951 4.867455 0.105597 1.043050 0.81218956E+01 0.80413544E+02 1.733201 1.689853 -0.924089 2.434066 0.996563 3.646774 10.411245 0.469205 1.318474 -0.700363 0.002507 -0.032077 -0.041154 0.052238 0.000621 -0.003466 0.007308 0.002904 0.028600 -0.009660 -0.003300 0.012960 1.756704 1.472588 0.106930 0.181192 1.763738 0.342190 2.033786 0.000220 31 H 1.718105 -0.269010 10.357859 0.560693 0.161478 0.73667640E+00 0.41657003E+01 0.591148 0.587126 -1.556057 2.453449 0.999959 1.492675 3.669035 0.617273 1.754760 -0.626544 0.006459 -0.002018 0.003933 0.007827 -0.000063 -0.000896 -0.001295 -0.002271 -0.003008 -0.002052 -0.000144 0.002196 0.594350 0.633390 -0.024255 0.045191 0.562145 -0.006234 0.587515 0.001414 32 H 1.840100 13.140701 6.123913 0.525479 0.198548 0.96673246E+00 0.58219223E+01 0.663386 0.660084 -1.564052 2.421440 0.999910 1.619008 4.040724 0.601760 1.690140 -0.635600 0.009519 -0.014578 -0.005042 0.018126 -0.001200 -0.000124 0.000850 -0.007310 -0.012533 -0.004250 -0.001758 0.006008 0.666075 0.640525 -0.026365 0.002033 0.689773 0.004314 0.667926 0.001212 33 H 6.343771 9.500455 8.964141 0.116910 1.215944 0.97856324E+01 0.10009799E+03 1.844247 1.799622 -0.691458 2.550613 0.999237 3.422368 9.488144 0.482464 1.241094 -0.721037 0.049371 0.015621 0.015497 0.054052 0.004062 0.001858 0.000214 0.016456 0.011464 -0.011090 0.003013 0.008077 1.849479 2.381602 0.139689 0.098231 1.671242 0.015917 1.495594 0.000152 34 H 4.422340 10.308105 7.317020 0.134713 0.834572 0.61504900E+01 0.57555447E+02 1.567032 1.530932 -1.110942 2.373640 0.995868 3.536113 10.243883 0.458032 1.429003 -0.677471 -0.007421 -0.002525 -0.038146 0.038943 0.003032 0.003371 -0.001278 0.007960 0.014948 -0.007925 0.000874 0.007051 1.586461 1.351314 0.001912 0.069665 1.438682 0.034463 1.969385 0.000601 35 H 2.673737 9.463355 8.330633 0.131623 0.765381 0.55565895E+01 0.49941829E+02 1.402486 1.394273 -0.668885 2.579928 0.999856 3.147654 8.510375 0.519435 1.311954 -0.702530 -0.018771 -0.028024 -0.021769 0.040144 0.004029 0.004949 0.006345 0.002137 0.000547 -0.006890 -0.003377 0.010267 1.412057 1.339573 0.145805 0.127749 1.463853 0.152551 1.432744 0.000116 36 H 3.304047 10.240265 0.411780 0.105528 1.043155 0.81228265E+01 0.80424377E+02 1.733251 1.689898 -0.923888 2.434123 0.996564 3.646947 10.411553 0.469224 1.318393 -0.700379 0.002501 0.032095 0.041164 0.052258 -0.000622 0.003465 0.007311 0.002894 0.028600 -0.009659 -0.003303 0.012962 1.756755 1.472627 -0.106932 -0.181199 1.763790 0.342205 2.033850 0.000221 37 H 6.801255 14.030860 5.479846 0.560698 0.161480 0.73668770E+00 0.41657789E+01 0.591151 0.587129 -1.556048 2.453450 0.999959 1.492684 3.669060 0.617274 1.754750 -0.626545 0.006458 0.002019 -0.003933 0.007827 0.000063 0.000896 -0.001295 -0.002271 -0.003008 -0.002052 -0.000144 0.002196 0.594353 0.633394 0.024256 -0.045192 0.562148 -0.006234 0.587518 0.001414 38 H 6.923250 0.621148 9.713792 0.525482 0.198549 0.96674341E+00 0.58220041E+01 0.663389 0.660086 -1.564058 2.421436 0.999910 1.619014 4.040743 0.601760 1.690136 -0.635601 0.009519 0.014577 0.005042 0.018125 0.001200 0.000124 0.000850 -0.007310 -0.012533 -0.004250 -0.001758 0.006008 0.666078 0.640528 0.026365 -0.002033 0.689776 0.004314 0.667929 0.001213 39 C 9.886727 9.400473 3.546590 0.039019 25.784530 0.39416344E+03 0.90006190E+04 7.590819 6.567547 0.031053 2.044524 0.998286 26.023194 72.621486 0.653655 0.410356 -1.073077 0.050780 0.046803 0.056330 0.089119 0.011541 0.017311 -0.042963 0.077170 0.135922 -0.079346 0.015483 0.063863 8.352072 7.550158 1.681528 0.616504 10.380012 0.650327 7.126044 0.000331 40 C 0.587612 10.517060 2.953204 -0.180291 30.968006 0.48177259E+03 0.11708894E+05 8.952212 7.524375 -0.592570 1.815500 0.996136 29.925599 89.650719 0.571877 0.440687 -1.041364 0.036377 -0.055555 0.035302 0.075206 0.003434 0.015461 -0.022388 0.086411 0.002177 -0.053798 0.005722 0.048076 10.138545 8.930377 -0.676947 0.358193 13.654542 -0.484903 7.830716 0.012300 41 C 1.954979 10.208030 3.574042 -0.184989 30.150728 0.47157331E+03 0.11399525E+05 8.862675 7.497939 -0.543449 1.833417 0.996210 29.728541 88.812447 0.566765 0.447060 -1.037664 -0.070700 -0.019743 0.004272 0.073529 -0.019467 0.008930 -0.016486 0.057948 0.099052 -0.053479 0.011163 0.042316 10.033854 10.613962 2.433710 0.491379 11.685308 -1.484868 7.802291 0.005673 42 C 1.644907 9.482831 4.889627 0.037575 26.381699 0.40788480E+03 0.94107205E+04 7.767136 6.728078 -0.162327 1.977481 0.997991 26.389109 74.456427 0.637889 0.416175 -1.067403 -0.078277 0.029867 -0.048613 0.096864 0.035425 -0.013811 -0.008276 0.109447 0.069917 -0.077006 0.016853 0.060154 8.571837 8.271325 -0.354286 1.251347 9.732479 -1.807118 7.711708 0.001866 43 C 9.985340 8.106232 2.734644 0.588477 21.450676 0.25375052E+03 0.52764628E+04 7.192242 5.725282 0.036244 2.083641 0.999450 22.066872 62.014631 0.608068 0.484416 -1.012650 -0.003862 -0.056425 -0.045765 0.072754 0.041203 -0.024861 -0.013607 0.166815 -0.219477 -0.079259 -0.053968 0.133227 8.015052 4.246161 0.414712 1.250075 8.944491 0.375626 10.854505 -0.000511 44 C -0.004067 11.864217 3.379766 0.644385 21.506563 0.24628901E+03 0.51227284E+04 7.354907 5.730998 -0.199411 2.001989 0.999481 22.360398 64.457165 0.588848 0.500088 -0.996877 -0.030179 0.032489 0.017026 0.047499 0.048212 -0.047013 -0.026860 0.083767 -0.044595 -0.057637 -0.039625 0.097262 8.314832 6.546392 -2.903447 1.804864 10.259241 0.394490 8.138863 0.001347 45 C 2.871980 11.416168 3.728196 0.656649 21.044496 0.24042966E+03 0.49570982E+04 7.199544 5.624376 -0.052441 2.055796 0.999697 21.866536 62.192081 0.602108 0.493392 -1.003016 0.026923 0.030536 0.001149 0.040726 -0.062587 -0.051776 0.053635 -0.002590 0.060068 -0.072618 -0.039993 0.112611 8.142495 7.454352 2.760389 1.788246 9.293973 -1.388463 7.679161 0.001338 46 C 2.477527 8.205069 5.094462 0.580793 21.370456 0.25113447E+03 0.52087278E+04 7.137134 5.666697 0.114348 2.105796 0.999678 22.153418 62.185102 0.615880 0.479496 -1.015204 0.046224 -0.054502 0.008984 0.072027 0.015375 0.016449 0.048092 -0.034877 0.350921 -0.081753 -0.050629 0.132382 7.969694 10.427500 -0.013346 -0.271902 8.918486 -1.596684 4.563095 -0.000935 47 C 4.803577 4.693744 1.732645 0.038952 25.788399 0.39423410E+03 0.90025449E+04 7.591032 6.567708 0.031408 2.044606 0.998288 26.025744 72.627456 0.653718 0.410303 -1.073123 0.050740 -0.047007 -0.056453 0.089282 -0.011599 -0.017284 -0.042992 0.077269 0.136036 -0.079433 0.015547 0.063885 8.352301 7.550390 -1.681646 -0.616507 10.380411 0.650204 7.126103 0.000315 48 C 5.670762 3.577157 2.326031 -0.180281 30.969231 0.48179306E+03 0.11709561E+05 8.952558 7.524627 -0.592635 1.815458 0.996138 29.926914 89.656431 0.571854 0.440698 -1.041354 0.036379 0.055566 -0.035322 0.075224 -0.003432 -0.015407 -0.022405 0.086374 0.002190 -0.053793 0.005767 0.048026 10.138970 8.930689 0.676906 -0.358154 13.655241 -0.485094 7.830980 0.012289 49 C 7.038129 3.886186 1.705193 -0.185006 30.149171 0.47154921E+03 0.11398731E+05 8.862224 7.497633 -0.543319 1.833486 0.996207 29.726869 88.804952 0.566792 0.447046 -1.037678 -0.070662 0.019737 -0.004271 0.073491 0.019503 -0.008961 -0.016486 0.058008 0.098913 -0.053497 0.011176 0.042321 10.033279 10.613410 -2.433382 -0.491322 11.684539 -1.484924 7.801889 0.005675 50 C 6.728057 4.611385 0.389608 0.037629 26.378240 0.40782062E+03 0.94089935E+04 7.767102 6.728031 -0.162786 1.977355 0.997989 26.387090 74.452960 0.637814 0.416235 -1.067351 -0.078177 -0.029650 0.048619 0.096719 -0.035387 0.013811 -0.008268 0.109266 0.069708 -0.076874 0.016785 0.060089 8.571856 8.271487 0.354452 -1.251433 9.732439 -1.807090 7.711644 0.001883 51 C 4.902190 5.987985 2.544591 0.588540 21.455726 0.25382363E+03 0.52783282E+04 7.192779 5.725739 0.036882 2.083766 0.999450 22.071214 62.027526 0.608106 0.484353 -1.012690 -0.003864 0.056541 0.045890 0.072922 -0.041312 0.024971 -0.013669 0.167179 -0.219531 -0.079339 -0.054135 0.133474 8.015532 4.246531 -0.414829 -1.250141 8.945365 0.375336 10.854699 -0.000526 52 C 5.079083 2.230000 1.899469 0.644389 21.506616 0.24628926E+03 0.51227406E+04 7.354936 5.731014 -0.199385 2.001999 0.999481 22.360511 64.457770 0.588844 0.500091 -0.996875 -0.030181 -0.032492 -0.017031 0.047504 -0.048211 0.047019 -0.026871 0.083765 -0.044600 -0.057639 -0.039630 0.097269 8.314870 6.546383 2.903448 -1.804854 10.259340 0.394489 8.138886 0.001350 53 C 7.955130 2.678049 1.551039 0.656658 21.043494 0.24041772E+03 0.49567640E+04 7.199222 5.624180 -0.052169 2.055898 0.999697 21.865532 62.187579 0.602131 0.493382 -1.003026 0.026925 -0.030517 -0.001146 0.040713 0.062597 0.051769 0.053622 -0.002619 0.060025 -0.072621 -0.039981 0.112602 8.142077 7.453957 -2.760125 -1.788145 9.293443 -1.388471 7.678831 0.001338 54 C 7.560677 5.889148 0.184773 0.580735 21.366084 0.25107022E+03 0.52071096E+04 7.136772 5.666353 0.113634 2.105637 0.999678 22.149677 62.174752 0.615831 0.479560 -1.015161 0.046080 0.054394 -0.008969 0.071851 -0.015331 -0.016421 0.047954 -0.034973 0.350218 -0.081641 -0.050460 0.132101 7.969443 10.427657 0.013734 0.271868 8.917892 -1.596539 4.562779 -0.000923 55 C 0.279573 4.527560 7.011880 0.039018 25.784532 0.39416354E+03 0.90006195E+04 7.590813 6.567544 0.031055 2.044524 0.998286 26.023176 72.621362 0.653656 0.410356 -1.073078 -0.050780 -0.046803 -0.056330 0.089120 0.011541 0.017310 -0.042963 0.077170 0.135923 -0.079346 0.015483 0.063863 8.352064 7.550149 1.681530 0.616503 10.380005 0.650329 7.126039 0.000330 56 C 9.578688 3.410973 7.605266 -0.180291 30.967963 0.48177222E+03 0.11708881E+05 8.952200 7.524371 -0.592570 1.815501 0.996136 29.925553 89.650520 0.571877 0.440687 -1.041364 -0.036377 0.055555 -0.035302 0.075206 0.003435 0.015461 -0.022388 0.086411 0.002178 -0.053799 0.005723 0.048076 10.138528 8.930361 -0.676936 0.358190 13.654518 -0.484899 7.830705 0.012299 57 C 8.211321 3.720003 6.984428 -0.184989 30.150722 0.47157345E+03 0.11399529E+05 8.862675 7.497941 -0.543450 1.833417 0.996210 29.728538 88.812443 0.566764 0.447060 -1.037664 0.070700 0.019742 -0.004272 0.073529 -0.019467 0.008930 -0.016486 0.057948 0.099053 -0.053479 0.011163 0.042316 10.033852 10.613947 2.433711 0.491371 11.685316 -1.484873 7.802291 0.005673 58 C 8.521393 4.445202 5.668843 0.037574 26.381645 0.40788388E+03 0.94106943E+04 7.767131 6.728075 -0.162326 1.977481 0.997991 26.389068 74.456307 0.637888 0.416175 -1.067402 0.078277 -0.029867 0.048613 0.096864 0.035425 -0.013812 -0.008276 0.109448 0.069918 -0.077007 0.016853 0.060154 8.571830 8.271313 -0.354284 1.251345 9.732471 -1.807116 7.711705 0.001866 59 C 0.180960 5.821801 7.823826 0.588478 21.450689 0.25375070E+03 0.52764678E+04 7.192246 5.725285 0.036240 2.083639 0.999450 22.066886 62.014695 0.608067 0.484416 -1.012650 0.003862 0.056425 0.045765 0.072754 0.041204 -0.024861 -0.013607 0.166815 -0.219476 -0.079259 -0.053968 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-2.839824 0.367306 7.647510 -0.248174 6.004898 0.007488 101 O 8.256256 6.784794 5.074401 -0.546714 35.533879 0.54833276E+03 0.13242923E+05 8.535141 7.231843 0.460961 2.185188 0.999181 27.810248 73.201885 0.709057 0.357672 -1.140377 -0.015494 -0.009618 0.004361 0.018751 0.072889 -0.018722 0.011444 -0.033739 0.136272 -0.100772 0.047217 0.053556 9.364187 11.504700 4.304329 -1.502206 10.318223 -2.247126 6.269636 0.053205 102 O 1.182646 -0.228059 10.003728 -1.075820 50.847116 0.10561736E+04 0.30506518E+05 11.582375 10.550120 -0.639434 1.739956 0.998785 36.950275 111.730704 0.536584 0.395194 -1.095651 -0.097108 0.003812 -0.050219 0.109392 -0.026934 -0.042050 -0.051819 0.013617 -0.052939 -0.085033 0.036535 0.048497 12.346797 12.969061 -2.633800 -1.607524 10.584003 0.363491 13.487327 0.061942 103 O 1.693909 13.801421 6.136372 -1.027846 49.194951 0.99466885E+03 0.28169214E+05 11.320921 10.272420 -0.596716 1.777535 0.996226 35.164743 103.680132 0.543640 0.397831 -1.098999 0.049937 0.112983 -0.049623 0.133122 -0.032289 -0.005363 0.019421 -0.043694 -0.060792 -0.031716 -0.022604 0.054321 12.015552 12.434728 -1.633778 0.375883 8.749560 0.280467 14.862368 0.086960 104 O 4.862033 9.039711 10.164322 -0.267605 24.173217 0.39483604E+03 0.88030386E+04 6.695225 6.174624 0.243014 2.165460 0.999484 24.212571 61.665743 0.758673 0.362106 -1.134430 -0.093719 0.054481 -0.132751 0.171389 -0.033628 -0.097123 -0.029758 0.233880 0.104925 -0.151257 -0.018620 0.169877 7.078896 7.960154 -1.230408 -1.184251 6.272052 -1.113849 7.004483 0.001163 105 O 4.926996 6.871898 8.586148 -0.529711 30.464465 0.49716478E+03 0.11727366E+05 7.681586 6.881881 0.481069 2.198291 0.999217 27.366832 71.403085 0.726877 0.357228 -1.139691 0.004751 -0.000535 -0.018488 0.019096 0.001009 -0.006817 -0.068300 0.064309 -0.113079 -0.095024 0.041211 0.053812 8.093454 5.260764 -0.081961 -0.327108 9.072720 -3.024913 9.946877 0.052549 106 O 5.535042 8.075384 6.799655 -0.518912 35.659948 0.50371435E+03 0.11921104E+05 8.624211 6.948700 0.430162 2.193851 0.998480 27.061239 70.728133 0.719979 0.359463 -1.137886 0.008988 -0.012287 0.031709 0.035174 -0.021439 0.011169 -0.005498 0.080293 0.075785 -0.058227 0.016379 0.041848 9.738725 5.976850 -0.845829 -1.348378 6.862923 2.652616 16.376403 0.007583 107 O 5.841759 12.237185 7.808411 -0.570007 42.202587 0.61547547E+03 0.15393015E+05 9.787127 7.806416 0.060850 2.049777 0.996967 29.041878 79.345975 0.659583 0.371299 -1.122941 0.005134 -0.015657 0.023065 0.028346 0.001876 0.000686 -0.061012 0.021354 -0.015851 -0.067728 0.013343 0.054385 11.039742 9.935952 5.326840 -3.745700 12.563545 -4.158229 10.619729 0.045665 108 O 4.815166 12.110610 9.808924 -0.532678 35.565837 0.56090145E+03 0.13681377E+05 8.711187 7.452336 0.040110 2.075274 0.994169 27.617268 74.074705 0.676290 0.371304 -1.124979 0.014123 -0.020799 -0.006520 0.025972 -0.031525 -0.020860 0.025394 0.059089 0.008653 -0.049837 -0.008098 0.057935 9.414896 6.317772 0.706832 -0.915995 10.349689 4.482820 11.577226 0.048438 109 O 2.311817 12.139194 8.126221 -0.564445 39.788679 0.60909306E+03 0.15123959E+05 9.316496 7.701237 0.188140 2.110191 0.995391 28.100827 75.356894 0.675547 0.365148 -1.132844 0.007156 -0.019755 -0.000021 0.021011 0.024694 0.025363 -0.018669 -0.082026 0.148697 -0.079437 0.019879 0.059558 10.391329 7.105244 -2.759094 0.884309 13.258507 -4.929807 10.810238 0.037591 110 O 1.412912 11.234373 9.983561 -0.536778 37.181619 0.56568144E+03 0.13792259E+05 8.888159 7.389730 0.238492 2.133149 0.995239 27.599423 73.401089 0.693947 0.362007 -1.135007 0.024378 0.007247 0.004136 0.025766 0.031849 -0.023132 0.047354 0.000826 0.050816 -0.070041 0.016910 0.053131 9.792247 10.597130 -2.930444 -4.438051 8.576121 0.940934 10.203491 0.007791 111 O 1.389835 8.156375 10.179421 -0.498355 35.893660 0.52696273E+03 0.12628121E+05 8.745545 7.180790 0.290547 2.154575 0.997253 27.046345 71.415163 0.696549 0.366941 -1.130669 0.027117 -0.004761 0.002607 0.027655 -0.004025 -0.011570 0.022921 0.062459 0.085054 -0.051955 0.010843 0.041112 9.807829 15.772321 2.840318 -0.367289 7.647110 -0.248300 6.004056 0.007682 112 O 3.173106 7.309422 0.204834 -0.546784 35.531178 0.54829057E+03 0.13241610E+05 8.534710 7.231518 0.461148 2.185278 0.999180 27.808921 73.196852 0.709082 0.357667 -1.140384 -0.015555 0.009535 -0.004358 0.018758 -0.072839 0.018710 0.011377 -0.033812 0.135891 -0.100659 0.047084 0.053575 9.363782 11.504839 -4.304029 1.502127 10.317317 -2.246909 6.269188 0.053244 113 O 6.265796 13.989908 5.833977 -1.075801 50.847101 0.10561665E+04 0.30506281E+05 11.582364 10.550062 -0.639438 1.739955 0.998785 36.950315 111.731006 0.536587 0.395193 -1.095651 -0.097117 -0.003804 0.050221 0.109400 0.026940 0.042044 -0.051820 0.013619 -0.052924 -0.085032 0.036540 0.048492 12.346848 12.969115 2.633910 1.607564 10.584107 0.363508 13.487321 0.061938 114 O 6.777059 -0.039572 9.701333 -1.027840 49.195477 0.99468057E+03 0.28169638E+05 11.321006 10.272484 -0.596715 1.777532 0.996226 35.164962 103.681064 0.543638 0.397831 -1.098998 0.049933 -0.112984 0.049624 0.133121 0.032290 0.005364 0.019419 -0.043690 -0.060781 -0.031715 -0.022603 0.054318 12.015648 12.434785 1.633776 -0.375873 8.749620 0.280467 14.862538 0.086965 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 8.002519 The total net atomic charge of the unit cell is 0.000003 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= 10992 The rms potential error without charges in kcal/mol is= 4.73968 The rms potential error with partial charges in kcal/mol is= 1.09980 The RRMSE value at monopole order= 0.23204 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.09005 The RRMSE value at monopole order with cloud penetration is= 0.22998 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.13465 The RRMSE value at dipole order= 0.23939 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.13569 The RRMSE value at dipole order with cloud penetration= 0.23961 ****************************************************** 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.