156 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 17.583800 0.000000 0.000000 }, { -2.091103 17.459018 0.000000 }, { -2.091103 -2.356504 17.299254 }] Cu 1.617741 13.662640 15.649943 0.835699 Cu 13.373299 3.231052 15.649943 0.835554 Cu 13.373299 15.070628 5.313812 0.862137 Cu 12.855164 0.841565 14.735159 0.856767 Cu 12.855164 14.486732 2.822719 0.880447 Cu -0.693171 12.864019 14.735159 0.856629 H 0.973260 6.546054 14.503695 0.100720 H 0.219707 8.669189 14.361841 0.124678 H 4.354786 7.723278 16.038138 0.103491 H 3.564962 9.896690 16.039868 0.118276 H 1.454583 4.635305 15.508781 0.112928 H 0.106320 3.109976 15.363467 0.126514 H 13.275976 2.570307 8.443766 0.100690 H 12.941499 1.771307 10.528326 0.124658 H 14.225685 6.089750 9.817327 0.103537 H 14.030043 5.270849 11.971084 0.118277 H 14.463629 3.197318 6.686162 0.112801 H 14.685423 1.865983 5.155178 0.126177 H 6.383858 14.135470 3.686471 0.100520 H 8.581540 14.061823 3.176143 0.124351 H 7.150590 15.183799 7.359103 0.103302 H 9.402506 15.256475 6.838395 0.117847 H 4.429428 15.097524 4.070514 0.112933 H 3.075263 15.158712 2.544720 0.126467 H 6.383858 1.744824 14.503695 0.100721 H 8.581540 1.249106 14.361841 0.124693 H 7.150590 5.242351 16.038138 0.103493 H 9.402506 4.716599 16.039868 0.118276 H 4.429428 1.995501 15.508781 0.112929 H 3.075263 0.475410 15.363467 0.126509 H 0.973260 13.487431 8.443766 0.100692 H 0.219707 13.060308 10.528326 0.124645 H 4.354786 14.848940 9.817327 0.103532 H 3.564962 14.557301 11.971084 0.118274 H 1.454583 14.741221 6.686162 0.112801 H 0.106320 14.803116 5.155178 0.126177 H 13.275976 8.019576 3.686471 0.100516 H 12.941499 10.192904 3.176143 0.124349 H 14.225685 8.905536 7.359103 0.103305 H 14.030043 11.150114 6.838395 0.117849 H 14.463629 6.193425 4.070514 0.112932 H 14.685423 4.856146 2.544720 0.126469 H 5.183662 5.841568 15.285621 0.109829 H -0.740184 -0.834127 15.114358 0.144696 H 13.638951 6.854276 7.851266 0.109821 H 15.069584 1.059441 1.213543 0.144549 H 5.183662 14.357289 7.851266 0.109818 H -0.740184 15.088635 1.213543 0.144539 C 1.817099 9.512231 15.273511 -0.003876 C 1.521044 7.224790 14.827191 -0.140549 C 1.043626 8.491973 14.752804 -0.099438 C 2.767972 6.842618 15.351358 0.086357 C 3.487839 7.877765 15.737131 -0.142774 C 3.014583 9.217011 15.723292 -0.105905 C 1.363403 10.950800 15.235453 0.583933 C -2.016647 1.478480 15.228533 0.588735 C 3.272451 5.463259 15.339249 0.103167 C 2.358857 4.423804 15.446504 -0.202520 C -0.528658 1.251052 15.296000 0.006740 C 0.388386 2.223058 15.363467 -0.144701 C 13.535471 3.451257 11.486705 -0.003930 C 13.438133 3.141428 9.159955 -0.140617 C 13.251903 2.638293 10.405501 -0.099540 C 13.856748 4.447407 8.852028 0.086448 C 14.011944 5.191007 9.929772 -0.142774 C 13.875130 4.697982 11.254895 -0.105915 C 13.359192 2.973206 12.906973 0.583920 C 15.023786 -0.231631 3.520398 0.592166 C 13.969696 4.969020 7.483657 0.103066 C 14.323165 4.091231 6.468191 -0.202698 C 14.943685 1.257400 3.304158 0.003390 C 14.770740 2.160284 4.276376 -0.143846 C 9.228634 14.737543 4.970076 -0.007606 C 6.992634 14.371699 4.349032 -0.140956 C 8.307600 14.341635 4.018617 -0.098683 C 6.464887 14.730097 5.601498 0.086264 C 7.407079 14.999251 6.483760 -0.143188 C 8.793102 15.027465 6.174104 -0.105299 C 10.710950 14.737545 4.688098 0.587325 C 1.707812 15.335711 0.245649 0.588757 C 5.035323 14.672630 5.933644 0.103267 C 4.111891 14.918025 4.926828 -0.202534 C 1.305043 15.206798 1.691867 0.006321 C 2.161095 15.135147 2.717713 -0.144627 C 9.228634 2.935418 15.273511 -0.003868 C 6.992634 2.369438 14.827191 -0.140548 C 8.307600 2.046103 14.752804 -0.099446 C 6.464887 3.562068 15.351358 0.086358 C 7.407079 4.399928 15.737131 -0.142774 C 8.793102 4.089297 15.723292 -0.105905 C 10.710950 2.656021 15.235453 0.583926 C 1.707812 -1.826512 15.228533 0.588776 C 5.035323 3.898931 15.339249 0.103166 C 4.111891 2.868206 15.446504 -0.202521 C 1.305043 -0.376129 15.296000 0.006576 C 2.161095 0.650001 15.363467 -0.144650 C 1.817099 13.849848 11.486705 -0.003940 C 1.521044 13.716355 9.159955 -0.140620 C 1.043626 13.471613 10.405501 -0.099535 C 2.767972 14.287309 8.852028 0.086448 C 3.487839 14.529835 9.929772 -0.142777 C 3.014583 14.335360 11.254895 -0.105920 C 1.363403 13.617970 12.906973 0.583927 C -2.016647 14.889625 3.520398 0.592166 C 3.272451 14.461488 7.483657 0.103066 C 2.358857 14.708060 6.468191 -0.202696 C -0.528658 14.987171 3.304158 0.003386 C 0.388386 14.922826 4.276376 -0.143845 C 13.535471 10.915764 4.970076 -0.007604 C 13.438133 8.652125 4.349032 -0.140956 C 13.251903 9.954183 4.018617 -0.098681 C 13.856748 8.170744 5.601498 0.086263 C 14.011944 9.138259 6.483760 -0.143186 C 13.875130 10.517801 6.174104 -0.105295 C 13.359192 12.387561 4.688098 0.587325 C 15.023786 3.519448 0.245649 0.588752 C 13.969696 6.744490 5.933644 0.103269 C 14.323165 5.856794 4.926828 -0.202536 C 14.943685 3.104206 1.691867 0.006330 C 14.770740 3.945662 2.717713 -0.144631 C 4.566387 5.145950 15.316759 -0.198608 C 2.724913 3.070757 15.465533 0.078829 C 1.734046 1.954130 15.434394 0.090784 C -0.127170 -0.143112 15.213137 -0.144412 C 13.836218 6.256216 7.166216 -0.198669 C 14.479684 4.478651 5.130094 0.078799 C 14.716531 3.509069 4.019482 0.090402 C 15.001278 1.668677 1.911395 -0.144104 C 4.566387 14.482033 7.166216 -0.198669 C 2.724913 14.909541 5.130094 0.078800 C 1.734046 15.029402 4.019482 0.090403 C -0.127149 15.093265 1.911395 -0.144100 O 2.128295 11.836549 15.590088 -0.496802 O 14.772863 0.583380 14.827191 -0.517984 O -2.345930 2.660348 15.581784 -0.535668 O 0.129412 11.118881 14.815427 -0.551821 O 13.498421 3.760240 13.832483 -0.496798 O 12.752251 16.405811 2.579319 -0.524005 O 15.252091 -0.535922 4.739131 -0.541522 O 13.070186 1.695781 13.016824 -0.551914 O 11.499451 14.972209 5.592849 -0.502986 O -1.177580 12.702352 16.603824 -0.518073 O 2.920452 15.710888 0.108639 -0.535794 O 11.024587 14.484038 3.437189 -0.557604 O 11.499451 3.520819 15.590088 -0.496767 O -1.177580 14.737406 14.827191 -0.517979 O 2.920452 -2.012908 15.581784 -0.535698 O 11.024587 1.450775 14.815427 -0.551840 O 2.128295 13.849806 13.832483 -0.496835 O 14.772863 14.612770 2.579319 -0.524004 O -2.345930 15.080122 4.739131 -0.541522 O 0.129412 13.179101 13.016824 -0.551896 O 13.498421 13.198373 5.592849 -0.502984 O 12.752251 0.341367 16.603824 -0.518091 O 15.252091 4.768099 0.108639 -0.535763 O 13.070186 12.668824 3.437189 -0.557602 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 1.617741 13.662640 15.649943 0.835699 53.761889 0.77672452E+03 0.19813986E+05 12.472121 9.664328 0.891419 2.219397 0.995427 40.270182 98.021327 0.532468 0.450928 -1.111561 0.119850 0.042992 0.049243 0.136518 -0.047042 -0.053867 -0.018424 -0.127828 0.117729 -0.119407 0.059043 0.060364 17.079525 10.115308 -3.322933 -3.805825 20.838821 -2.033601 20.284446 0.000805 2 Cu 13.373299 3.231052 15.649943 0.835554 53.774682 0.77692875E+03 0.19820694E+05 12.474632 9.666059 0.890936 2.219218 0.995425 40.272331 98.033414 0.532377 0.450971 -1.111524 0.028437 0.124117 0.049248 0.136525 -0.030645 -0.011899 -0.055725 0.146555 0.117830 -0.119511 0.059094 0.060417 17.083295 21.476733 -1.963256 -1.566994 9.484124 -4.021651 20.289028 0.001643 3 Cu 13.373299 15.070628 5.313812 0.862137 51.646447 0.74073986E+03 0.18649840E+05 12.094532 9.389183 0.983112 2.253284 0.995797 39.710887 95.635305 0.545099 0.446294 -1.115835 0.029158 0.032859 0.133620 0.140656 -0.007785 -0.032177 -0.036262 0.001864 -0.313966 -0.119029 0.058860 0.060169 16.529011 20.768155 -1.238230 -2.084596 20.471525 -2.349164 8.347355 0.654958 4 Cu 12.855164 0.841565 14.735159 0.856767 51.497102 0.75600366E+03 0.19156935E+05 12.128632 9.537030 0.932342 2.234942 0.995757 39.955127 96.954090 0.535760 0.451163 -1.111332 -0.028286 -0.135549 -0.050640 0.147438 -0.034453 -0.016516 -0.060330 0.145011 0.111697 -0.123230 0.058968 0.064262 16.349793 20.253672 -2.227331 -0.795141 9.565682 -4.047179 19.230026 -0.000755 5 Cu 12.855164 14.486732 2.822719 0.880447 49.623284 0.72344852E+03 0.18110559E+05 11.787481 9.284606 1.013327 2.265038 0.996039 39.451604 94.795971 0.547559 0.446838 -1.115291 -0.028857 -0.032520 -0.145550 0.151905 -0.012120 -0.036960 -0.041650 0.002902 -0.313507 -0.123466 0.059008 0.064458 15.859304 19.636335 -0.473289 -2.241189 19.522891 -2.525614 8.418685 -0.653788 6 Cu -0.693171 12.864019 14.735159 0.856629 51.511207 0.75622866E+03 0.19164273E+05 12.131446 9.538962 0.931892 2.234779 0.995755 39.957353 96.967124 0.535657 0.451212 -1.111290 -0.131259 -0.044214 -0.050652 0.147477 -0.050626 -0.057966 -0.023584 -0.124687 0.111738 -0.123285 0.058996 0.064289 16.354053 10.245228 -3.427340 -3.925075 19.581794 -1.271177 19.235138 0.000224 7 H 0.973260 6.546054 14.503695 0.100720 1.177145 0.84083411E+01 0.81942790E+02 1.709605 1.594442 -0.897157 2.440117 0.998861 3.302578 8.635224 0.554329 1.133805 -0.745317 -0.023883 -0.024301 -0.012964 0.036456 0.002432 0.012717 0.003160 0.002643 -0.037916 -0.018900 0.003859 0.015041 1.785291 1.667346 0.291512 0.210019 2.264229 0.185689 1.424297 0.000002 8 H 0.219707 8.669189 14.361841 0.124678 1.137017 0.81070003E+01 0.78245907E+02 1.673965 1.570634 -0.904404 2.457315 0.999064 3.164442 8.219508 0.556139 1.141093 -0.744529 -0.036137 0.007071 -0.017977 0.040976 0.002378 0.014558 0.002753 0.010533 -0.028392 -0.017348 -0.001041 0.018389 1.718294 2.000012 -0.240183 0.334463 1.679626 -0.074410 1.475244 -0.000007 9 H 4.354786 7.723278 16.038138 0.103491 1.161348 0.83245149E+01 0.80729012E+02 1.677968 1.574544 -0.842264 2.466657 0.999245 3.261125 8.439561 0.565527 1.116817 -0.749932 0.031764 -0.005488 0.010337 0.033852 0.001117 0.010512 0.002381 0.002353 -0.042385 -0.018427 0.005493 0.012934 1.728506 2.088890 -0.269771 0.260115 1.712192 0.003810 1.384437 -0.000004 10 H 3.564962 9.896690 16.039868 0.118276 1.145794 0.81553447E+01 0.78675713E+02 1.666976 1.561978 -0.916368 2.445743 0.998894 3.185583 8.219854 0.565938 1.121860 -0.749162 0.023442 0.028518 0.012576 0.039000 0.005277 0.010336 0.005681 0.006906 -0.033926 -0.016241 -0.000652 0.016893 1.728379 1.633399 0.259680 0.195830 2.116969 0.240004 1.434769 0.000000 11 H 1.454583 4.635305 15.508781 0.112928 1.126371 0.81909779E+01 0.80198633E+02 1.728082 1.625395 -1.065286 2.370954 0.997341 3.437698 9.346001 0.517204 1.209520 -0.725183 -0.033591 0.007536 0.005566 0.034873 -0.001649 -0.004109 0.000419 0.011423 -0.030181 -0.010844 -0.000912 0.011756 1.792470 2.193395 -0.018983 -0.035531 1.885946 -0.026529 1.298068 -0.000001 12 H 0.106320 3.109976 15.363467 0.126514 1.043551 0.74477535E+01 0.71315837E+02 1.652120 1.557670 -1.081135 2.375060 0.997386 3.332394 9.003794 0.523587 1.221678 -0.722279 -0.012272 0.033618 -0.000417 0.035790 -0.004229 0.002568 -0.000084 -0.015747 -0.019626 -0.008627 -0.003608 0.012236 1.707084 1.723158 -0.025966 0.011655 2.142622 -0.003364 1.255472 0.000001 13 H 13.275976 2.570307 8.443766 0.100690 1.177494 0.84115718E+01 0.81983157E+02 1.710009 1.594798 -0.897572 2.439889 0.998858 3.303261 8.637825 0.554234 1.133876 -0.745296 -0.006679 -0.024823 -0.025835 0.036445 0.009477 0.000195 0.004173 -0.026000 0.016582 -0.018902 0.003866 0.015036 1.785725 1.354300 0.131285 0.028396 1.703632 0.322892 2.299244 0.000004 14 H 12.941499 1.771307 10.528326 0.124658 1.137291 0.81094791E+01 0.78276137E+02 1.674241 1.570876 -0.904663 2.457158 0.999062 3.164965 8.221308 0.556093 1.141096 -0.744525 -0.014354 -0.038100 0.004585 0.040971 0.011346 0.000939 0.004462 -0.026130 0.000128 -0.017353 -0.001038 0.018391 1.718597 1.420268 0.294431 -0.075424 2.079203 -0.203335 1.656322 0.000002 15 H 14.225685 6.089750 9.817327 0.103537 1.161197 0.83232398E+01 0.80714351E+02 1.677902 1.574488 -0.842179 2.466731 0.999246 3.260893 8.439112 0.565497 1.116908 -0.749909 0.007122 0.032854 -0.004050 0.033860 0.007302 -0.000683 0.002463 -0.026850 0.018464 -0.018425 0.005489 0.012936 1.728433 1.329778 0.203219 -0.012261 2.148343 -0.235299 1.707177 -0.000001 16 H 14.030043 5.270849 11.971084 0.118277 1.145815 0.81555375E+01 0.78678267E+02 1.667021 1.562015 -0.916360 2.445748 0.998894 3.185608 8.220033 0.565919 1.121887 -0.749155 0.005755 0.024308 0.029952 0.039001 0.006700 0.002852 0.007013 -0.025583 0.010423 -0.016244 -0.000651 0.016895 1.728430 1.349034 0.124933 0.105294 1.667459 0.298386 2.168796 -0.000002 17 H 14.463629 3.197318 6.686162 0.112801 1.127396 0.82004269E+01 0.80314261E+02 1.729043 1.626256 -1.066513 2.370229 0.997327 3.439741 9.352888 0.517103 1.209408 -0.725200 0.008440 -0.032785 0.008207 0.034835 -0.006180 -0.000591 -0.002277 -0.018332 -0.002157 -0.010848 -0.000891 0.011739 1.793481 1.336645 -0.135411 -0.100748 2.174439 -0.035883 1.869361 -0.000004 18 H 14.685423 1.865983 5.155178 0.126177 1.043163 0.74439856E+01 0.71268743E+02 1.651552 1.557156 -1.076804 2.376940 0.997409 3.332002 9.001215 0.523748 1.221490 -0.722327 -0.003454 -0.012851 0.033192 0.035760 0.002773 -0.001997 -0.004098 -0.003375 0.032175 -0.008613 -0.003565 0.012178 1.706467 1.274971 -0.038523 -0.118116 1.719545 -0.038550 2.124886 0.000228 19 H 6.383858 14.135470 3.686471 0.100520 1.178695 0.84225487E+01 0.82119023E+02 1.711321 1.595957 -0.898206 2.439443 0.998852 3.305306 8.645419 0.553957 1.134044 -0.745249 -0.021278 -0.009244 -0.028099 0.036439 0.001325 0.002253 0.009747 0.020197 0.033866 -0.018905 0.003854 0.015051 1.787086 2.189209 0.110323 0.372492 1.369662 0.179648 1.802386 0.000104 20 H 8.581540 14.061823 3.176143 0.124351 1.136521 0.81021986E+01 0.78184288E+02 1.673122 1.569890 -0.899791 2.459271 0.999085 3.164187 8.216775 0.556445 1.140688 -0.744630 0.011438 -0.013049 -0.037068 0.040929 0.000867 0.001134 0.011607 0.012472 0.041764 -0.017497 -0.000812 0.018309 1.717401 1.739853 -0.075988 -0.283929 1.396616 0.249302 2.015734 -0.000282 21 H 7.150590 15.183799 7.359103 0.103302 1.162784 0.83378680E+01 0.80894101E+02 1.679585 1.575992 -0.843068 2.466106 0.999238 3.263637 8.449008 0.565145 1.117079 -0.749858 -0.009196 0.006061 0.031977 0.033821 0.001000 0.000967 0.007301 0.022226 0.032781 -0.018417 0.005481 0.012936 1.730184 1.783024 0.014541 -0.307799 1.327935 0.164544 2.079594 -0.000078 22 H 9.402506 15.256475 6.838395 0.117847 1.146682 0.81630018E+01 0.78767004E+02 1.667693 1.562593 -0.913767 2.446678 0.998901 3.187442 8.225200 0.565899 1.121690 -0.749201 0.025560 0.008816 0.028006 0.038928 0.003767 0.004761 0.007678 0.015188 0.038256 -0.016370 -0.000444 0.016814 1.729167 2.049854 0.171430 0.335924 1.380525 0.179305 1.757123 0.000246 23 H 4.429428 15.097524 4.070514 0.112933 1.126464 0.81920714E+01 0.80213853E+02 1.728330 1.625623 -1.065542 2.370834 0.997338 3.438127 9.348129 0.517098 1.209699 -0.725140 0.011479 0.009888 -0.031403 0.034867 0.001298 -0.002797 -0.006591 0.008476 0.026221 -0.010839 -0.000912 0.011751 1.792710 1.894983 -0.014540 -0.057217 1.324664 -0.155636 2.158483 0.000005 24 H 3.075263 15.158712 2.544720 0.126467 1.043661 0.74491378E+01 0.71333399E+02 1.652316 1.557883 -1.081139 2.375027 0.997385 3.332879 9.005785 0.523509 1.221785 -0.722253 0.034837 0.000686 -0.008166 0.035788 -0.000083 -0.002281 0.002284 0.019120 -0.014140 -0.008620 -0.003612 0.012232 1.707235 2.142831 -0.007975 0.023521 1.261146 -0.051776 1.717728 -0.000004 25 H 6.383858 1.744824 14.503695 0.100721 1.177139 0.84082801E+01 0.81942027E+02 1.709597 1.594435 -0.897149 2.440121 0.998861 3.302565 8.635174 0.554331 1.133803 -0.745317 -0.021288 -0.026604 -0.012964 0.036456 0.002051 0.001626 0.013002 -0.003717 -0.037916 -0.018900 0.003859 0.015041 1.785281 2.186929 0.353743 0.159395 1.744623 0.230611 1.424292 0.000007 26 H 8.581540 1.249106 14.361841 0.124693 1.136941 0.81063054E+01 0.78237074E+02 1.673841 1.570527 -0.904387 2.457323 0.999064 3.164352 8.219008 0.556183 1.141035 -0.744543 0.011317 -0.035039 -0.017977 0.040975 0.001067 0.001002 0.014782 -0.011361 -0.028392 -0.017347 -0.001043 0.018390 1.718162 1.740738 -0.271185 -0.113643 1.938604 0.323202 1.475144 0.000005 27 H 7.150590 5.242351 16.038138 0.103493 1.161336 0.83244168E+01 0.80727857E+02 1.677960 1.574538 -0.842254 2.466663 0.999246 3.261106 8.439513 0.565526 1.116822 -0.749931 -0.009226 0.030887 0.010337 0.033852 0.000808 0.001114 0.010720 -0.002815 -0.042385 -0.018427 0.005493 0.012934 1.728498 1.781219 -0.306617 -0.027149 2.019843 0.258720 1.384432 -0.000005 28 H 9.402506 4.716599 16.039868 0.118276 1.145800 0.81554049E+01 0.78676596E+02 1.666999 1.561998 -0.916362 2.445749 0.998894 3.185581 8.219918 0.565926 1.121880 -0.749157 0.025528 0.026668 0.012577 0.039000 0.004312 0.004412 0.010938 -0.009203 -0.033925 -0.016241 -0.000652 0.016893 1.728404 2.048840 0.309440 0.215017 1.701585 0.222986 1.434786 -0.000004 29 H 4.429428 1.995501 15.508781 0.112929 1.126372 0.81909912E+01 0.80198725E+02 1.728074 1.625390 -1.065291 2.370949 0.997341 3.437701 9.345980 0.517208 1.209511 -0.725185 0.011477 -0.032457 0.005566 0.034873 -0.002951 0.000904 -0.004030 -0.010321 -0.030182 -0.010844 -0.000912 0.011756 1.792459 1.894762 -0.054751 -0.022115 2.184552 -0.038434 1.298064 0.000001 30 H 3.075263 0.475410 15.363467 0.126509 1.043544 0.74477493E+01 0.71315718E+02 1.652105 1.557664 -1.081097 2.375075 0.997387 3.332396 9.003766 0.523591 1.221669 -0.722281 0.034838 -0.008188 -0.000417 0.035790 -0.002250 -0.000389 0.002540 0.017299 -0.019625 -0.008627 -0.003608 0.012235 1.707062 2.142780 0.024288 -0.004727 1.722940 0.011172 1.255464 0.000002 31 H 0.973260 13.487431 8.443766 0.100692 1.177492 0.84115514E+01 0.81982837E+02 1.709999 1.594790 -0.897575 2.439886 0.998858 3.303261 8.637794 0.554239 1.133867 -0.745298 -0.023852 -0.009584 -0.025835 0.036445 0.012279 0.004120 0.000690 0.020788 0.016582 -0.018902 0.003866 0.015036 1.785714 1.667676 0.168818 0.317220 1.390237 0.066592 2.299228 0.000002 32 H 0.219707 13.060308 10.528326 0.124645 1.137363 0.81101431E+01 0.78284585E+02 1.674359 1.570978 -0.904677 2.457151 0.999062 3.165054 8.221796 0.556052 1.141151 -0.744512 -0.036122 -0.018783 0.004586 0.040971 0.014111 0.004319 0.001463 0.020031 0.000133 -0.017354 -0.001037 0.018390 1.718723 2.000510 0.363951 -0.192947 1.499217 -0.099083 1.656443 -0.000006 33 H 4.354786 14.848940 9.817327 0.103532 1.161211 0.83233634E+01 0.80715781E+02 1.677909 1.574493 -0.842198 2.466720 0.999246 3.260922 8.439176 0.565500 1.116899 -0.749911 0.031773 0.010978 -0.004050 0.033860 0.010265 0.002527 -0.000385 0.022642 0.018465 -0.018425 0.005489 0.012936 1.728440 2.088785 0.294128 -0.232174 1.389351 -0.040157 1.707185 0.000009 34 H 3.564962 14.557301 11.971084 0.118274 1.145816 0.81555337E+01 0.78678056E+02 1.667003 1.562000 -0.916374 2.445737 0.998894 3.185626 8.220014 0.565932 1.121865 -0.749161 0.023451 0.008604 0.029952 0.039001 0.009531 0.006624 0.003665 0.021697 0.010423 -0.016245 -0.000651 0.016895 1.728409 1.633434 0.158996 0.283741 1.383028 0.140030 2.168765 0.000007 35 H 1.454583 14.741221 6.686162 0.112801 1.127392 0.82003725E+01 0.80313429E+02 1.729022 1.626237 -1.066522 2.370224 0.997327 3.439731 9.352780 0.517114 1.209388 -0.725205 -0.033556 0.004481 0.008207 0.034835 -0.003841 -0.002191 -0.000858 0.020732 -0.002157 -0.010847 -0.000891 0.011739 1.793458 2.194540 -0.032655 -0.023647 1.316501 -0.104298 1.869334 -0.000002 36 H 0.106320 14.803116 5.155178 0.126177 1.043167 0.74440114E+01 0.71268962E+02 1.651547 1.557151 -1.076811 2.376935 0.997409 3.332004 9.001182 0.523754 1.221478 -0.722329 -0.012349 -0.004958 0.033192 0.035760 0.003093 -0.003832 -0.002470 0.001970 0.032175 -0.008613 -0.003565 0.012177 1.706461 1.722348 0.015061 -0.024230 1.272157 -0.121862 2.124879 0.000228 37 H 13.275976 8.019576 3.686471 0.100516 1.178707 0.84226669E+01 0.82120582E+02 1.711345 1.595977 -0.898211 2.439441 0.998852 3.305325 8.645531 0.553947 1.134058 -0.745246 -0.006648 -0.022226 -0.028100 0.036439 -0.001097 0.009410 0.003396 -0.020253 0.033867 -0.018905 0.003854 0.015051 1.787112 1.355216 0.010432 0.134079 2.203709 0.391222 1.802412 0.000101 38 H 12.941499 10.192904 3.176143 0.124349 1.136531 0.81022946E+01 0.78185513E+02 1.673140 1.569905 -0.899796 2.459269 0.999085 3.164198 8.216842 0.556439 1.140697 -0.744628 -0.014317 0.009805 -0.037068 0.040929 -0.000630 0.011390 0.002507 -0.012529 0.041764 -0.017497 -0.000812 0.018309 1.717420 1.419429 -0.114370 0.281303 1.717073 -0.252273 2.015758 -0.000287 39 H 14.225685 8.905536 7.359103 0.103305 1.162783 0.83378622E+01 0.80894073E+02 1.679589 1.575995 -0.843059 2.466110 0.999238 3.263630 8.449006 0.565143 1.117084 -0.749857 0.007112 -0.008410 0.031978 0.033821 -0.001652 0.007134 0.001828 -0.022070 0.032781 -0.018417 0.005481 0.012936 1.730188 1.330939 -0.039607 0.199981 1.780025 -0.286048 2.079600 -0.000088 40 H 14.030043 11.150114 6.838395 0.117849 1.146678 0.81629695E+01 0.78766648E+02 1.667694 1.562593 -0.913759 2.446682 0.998901 3.187429 8.225176 0.565896 1.121695 -0.749199 0.005714 0.026427 0.028006 0.038928 0.001867 0.007057 0.005640 -0.016537 0.038255 -0.016369 -0.000444 0.016814 1.729169 1.349507 0.087548 0.138084 2.080874 0.354866 1.757125 0.000240 41 H 14.463629 6.193425 4.070514 0.112932 1.126466 0.81921040E+01 0.80214441E+02 1.728352 1.625642 -1.065534 2.370839 0.997338 3.438134 9.348236 0.517086 1.209723 -0.725134 0.008453 0.012574 -0.031403 0.034867 0.000261 -0.006211 -0.003561 -0.008850 0.026222 -0.010839 -0.000912 0.011751 1.792733 1.336178 -0.081473 -0.147731 1.883511 -0.075320 2.158511 0.000001 42 H 14.685423 4.856146 2.544720 0.126469 1.043651 0.74490660E+01 0.71332683E+02 1.652322 1.557888 -1.081123 2.375037 0.997385 3.332868 9.005813 0.523501 1.221806 -0.722248 -0.003462 0.034672 -0.008166 0.035789 -0.002339 0.002539 -0.001993 -0.018540 -0.014140 -0.008620 -0.003612 0.012232 1.707241 1.275503 -0.111857 -0.054207 2.128484 0.017197 1.717736 -0.000005 43 H 5.183662 5.841568 15.285621 0.109829 1.193744 0.87991354E+01 0.87383748E+02 1.772678 1.666294 -1.056603 2.370029 0.997452 3.457558 9.352478 0.521220 1.183300 -0.731887 0.019490 0.021964 -0.001649 0.029411 0.004150 -0.001952 -0.002200 -0.000994 -0.030927 -0.010740 0.000975 0.009765 1.830037 2.066780 0.154404 -0.000854 2.103764 -0.000962 1.319566 -0.000001 44 H -0.740184 -0.834127 15.114358 0.144696 1.087890 0.80033326E+01 0.77786709E+02 1.682590 1.605610 -1.185577 2.338615 0.996662 3.272925 8.820092 0.521712 1.207927 -0.726560 -0.030498 -0.034370 -0.006953 0.046473 0.012644 0.000593 0.000662 -0.003045 -0.022809 -0.008934 -0.007636 0.016570 1.722755 1.885924 0.201594 0.024707 1.934461 0.027858 1.347880 -0.000007 45 H 13.638951 6.854276 7.851266 0.109821 1.193914 0.88008738E+01 0.87406681E+02 1.772944 1.666534 -1.056893 2.369872 0.997449 3.458043 9.354566 0.521139 1.183406 -0.731859 -0.006882 0.018813 0.021528 0.029407 -0.004092 -0.004681 0.003311 -0.012509 0.014340 -0.010744 0.000980 0.009764 1.830307 1.349766 -0.107595 -0.123265 2.051618 0.139209 2.089536 -0.000006 46 H 15.069584 1.059441 1.213543 0.144549 1.087113 0.79960044E+01 0.77698312E+02 1.681890 1.604963 -1.183832 2.339500 0.996670 3.272016 8.816899 0.521770 1.208060 -0.726534 0.001384 -0.030561 -0.034875 0.046392 -0.002228 -0.002584 0.012319 -0.009300 0.015770 -0.008786 -0.007766 0.016552 1.722028 1.358846 -0.065785 -0.075355 1.876985 0.195553 1.930254 -0.000227 47 H 5.183662 14.357289 7.851266 0.109818 1.193929 0.88010154E+01 0.87408516E+02 1.772966 1.666553 -1.056902 2.369867 0.997449 3.458067 9.354681 0.521133 1.183414 -0.731857 0.019498 -0.004596 0.021529 0.029407 -0.002499 0.003844 -0.004254 0.014088 0.014340 -0.010744 0.000980 0.009764 1.830330 2.067130 -0.021678 0.152882 1.334296 -0.105837 2.089565 -0.000001 48 H -0.740184 15.088635 1.213543 0.144539 1.087143 0.79963033E+01 0.77702205E+02 1.681948 1.605015 -1.183849 2.339493 0.996670 3.272074 8.817209 0.521749 1.208093 -0.726526 -0.030509 -0.002260 -0.034876 0.046392 -0.001067 0.012538 -0.001102 0.010090 0.015770 -0.008785 -0.007766 0.016551 1.722091 1.885264 -0.002744 0.203136 1.350678 -0.051569 1.930329 -0.000232 49 C 1.817099 9.512231 15.273511 -0.003876 38.109837 0.39283797E+03 0.89326340E+04 9.866446 6.543979 0.064603 2.035111 0.999389 26.338656 72.543793 0.658929 0.408791 -1.077730 -0.005298 -0.035640 -0.003682 0.036220 -0.000069 -0.004235 -0.000839 -0.005183 -0.000465 -0.005768 0.002234 0.003534 14.575207 10.496434 -5.526974 1.610783 27.067517 0.633833 6.161670 -0.000003 50 C 1.521044 7.224790 14.827191 -0.140549 37.184345 0.42061522E+03 0.98138121E+04 9.735217 6.855613 0.094604 1.998639 0.999694 29.403869 84.394691 0.626490 0.419024 -1.061835 0.016064 0.027280 0.009351 0.033011 0.035282 0.017145 0.015073 0.000546 -0.033667 -0.029840 -0.019616 0.049455 12.981699 10.946570 -4.949564 2.040567 22.028003 -0.314290 5.970524 0.000003 51 C 1.043626 8.491973 14.752804 -0.099438 34.613143 0.39580732E+03 0.90995093E+04 9.290785 6.662421 0.009337 1.980215 0.999670 28.688674 81.847476 0.633520 0.420544 -1.060430 0.021407 0.001627 0.008018 0.022917 0.001232 0.014697 -0.000416 0.048966 -0.011716 -0.022604 -0.009801 0.032405 12.142807 9.121705 -2.884403 1.751364 21.329356 0.777446 5.977361 -0.000005 52 C 2.767972 6.842618 15.351358 0.086357 40.626166 0.37952185E+03 0.85833092E+04 10.414943 6.517624 -0.106137 1.984565 0.999324 25.861865 71.788130 0.645231 0.419733 -1.067201 -0.012129 -0.011632 -0.002605 0.017006 -0.005028 -0.011443 -0.010928 0.003636 -0.029128 -0.021483 0.008867 0.012616 16.099501 11.615184 -6.745208 1.576840 30.516636 0.326603 6.166682 -0.000004 53 C 3.487839 7.877765 15.737131 -0.142774 36.486107 0.40627146E+03 0.93994537E+04 9.633149 6.738834 0.107123 2.007105 0.999713 29.133630 83.329923 0.631590 0.419164 -1.061500 -0.017449 0.040413 -0.007293 0.044618 -0.019793 0.013191 -0.005700 0.045728 -0.031365 -0.025062 -0.014524 0.039586 13.059961 9.815761 -3.632902 1.357535 23.569946 1.213801 5.794176 -0.000006 54 C 3.014583 9.217011 15.723292 -0.105905 34.521989 0.39400596E+03 0.90461532E+04 9.288920 6.642265 0.032086 1.985289 0.999701 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0.086476 -0.073870 0.035912 0.037958 9.416716 13.937263 -3.538736 -0.718543 8.406833 0.525064 5.906053 0.000121 136 O 0.129412 11.118881 14.815427 -0.551821 33.254020 0.51898679E+03 0.12361937E+05 8.238522 7.001723 0.375593 2.151803 0.999048 27.957178 73.060660 0.725924 0.354230 -1.143236 0.014469 -0.008407 0.002912 0.016986 -0.041193 0.001992 -0.019574 0.093832 0.046375 -0.073668 0.016983 0.056685 9.832628 9.583951 -4.473639 0.847741 13.593114 -0.728996 6.320819 -0.000013 137 O 13.498421 3.760240 13.832483 -0.496798 30.688077 0.44331727E+03 0.10179746E+05 7.851099 6.492647 0.308939 2.152192 0.999032 26.686789 69.097195 0.748038 0.356583 -1.138190 -0.004880 -0.014629 -0.012323 0.019740 -0.025734 0.006875 0.030726 0.105977 0.027113 -0.075195 0.020806 0.054389 9.660510 5.903318 0.242770 -0.555835 6.211108 -0.397305 16.867103 0.000125 138 O 12.752251 16.405811 2.579319 -0.524005 31.372302 0.47138446E+03 0.10974780E+05 7.929850 6.682662 0.384169 2.166999 0.999227 27.206761 70.576777 0.740509 0.355267 -1.140992 -0.001273 0.014738 0.009127 0.017382 0.015629 -0.018414 0.051232 0.031919 -0.104737 -0.076352 0.036016 0.040336 9.410501 5.909203 -0.017879 0.067574 15.654151 0.945104 6.668149 -0.048947 139 O 15.252091 -0.535922 4.739131 -0.541522 31.860910 0.49194597E+03 0.11568672E+05 8.001853 6.819563 0.406743 2.169375 0.999061 27.523131 71.599224 0.734705 0.354509 -1.142365 -0.009306 0.010543 -0.015925 0.021245 -0.010784 -0.005461 -0.044923 0.083419 0.030054 -0.072813 0.034726 0.038087 9.442271 6.003681 -1.188716 0.598909 13.795385 -3.566039 8.527746 0.058244 140 O 13.070186 1.695781 13.016824 -0.551914 33.258758 0.51907150E+03 0.12364466E+05 8.239280 7.002261 0.375397 2.151705 0.999048 27.959488 73.068331 0.725901 0.354226 -1.143238 0.002231 0.014865 -0.007960 0.017009 0.004990 -0.004563 -0.041382 -0.022781 -0.175902 -0.073687 0.016993 0.056694 9.833670 6.349535 1.056362 -1.149575 9.884581 -4.487645 13.266895 -0.000045 141 O 11.499451 14.972209 5.592849 -0.502986 30.827238 0.44603901E+03 0.10258688E+05 7.877738 6.515554 0.305892 2.149695 0.999053 26.770060 69.385190 0.746150 0.356912 -1.137843 -0.012437 -0.006134 -0.015193 0.020570 0.004115 0.041014 -0.020090 -0.054577 -0.143254 -0.075183 0.019755 0.055428 9.693239 16.816359 0.719121 1.021028 5.943750 0.288522 6.319607 0.050031 142 O -1.177580 12.702352 16.603824 -0.518073 31.252560 0.46887976E+03 0.10901285E+05 7.907781 6.662622 0.386613 2.169109 0.999210 27.130679 70.316758 0.742044 0.355026 -1.141254 0.008594 0.000052 0.013420 0.015936 -0.029462 0.042352 0.018343 -0.068820 0.049086 -0.076392 0.035699 0.040693 9.385884 6.535083 0.148171 -0.290177 5.914223 -0.044392 15.708346 -0.000007 143 O 2.920452 15.710888 0.108639 -0.535794 31.738021 0.48928566E+03 0.11489799E+05 7.979178 6.798601 0.409331 2.171616 0.999038 27.444941 71.330457 0.736289 0.354248 -1.142647 -0.015210 -0.010898 0.005162 0.019410 -0.005225 -0.035686 -0.016216 -0.012032 -0.172979 -0.073868 0.035900 0.037967 9.416952 9.319765 1.153270 -3.971491 6.210471 -1.579303 12.720620 0.000100 144 O 11.024587 14.484038 3.437189 -0.557604 33.378063 0.52168953E+03 0.12443167E+05 8.260897 7.022246 0.373177 2.149717 0.999069 28.034179 73.325122 0.724463 0.354463 -1.142983 -0.013364 0.001038 0.014015 0.019393 -0.011779 -0.050870 -0.002187 -0.061368 0.083130 -0.072284 0.017978 0.054306 9.857445 14.619834 -0.296323 -3.959399 6.182546 0.425280 8.769955 -0.063300 145 O 11.499451 3.520819 15.590088 -0.496767 30.685963 0.44328584E+03 0.10178828E+05 7.850698 6.492397 0.309063 2.152244 0.999033 26.685988 69.094123 0.748057 0.356580 -1.138193 -0.009571 -0.015210 -0.008151 0.019733 0.040222 0.009727 -0.032241 0.038865 0.129416 -0.075214 0.020804 0.054411 9.660080 16.762676 0.909212 0.847508 6.214568 0.328565 6.002997 0.000107 146 O -1.177580 14.737406 14.827191 -0.517979 31.245521 0.46875802E+03 0.10897712E+05 7.906555 6.661746 0.387286 2.169379 0.999211 27.127676 70.305834 0.742097 0.355025 -1.141259 0.008558 0.013225 0.001891 0.015865 0.045938 -0.023475 0.016361 -0.054136 0.092858 -0.076368 0.035689 0.040678 9.384478 6.534675 -0.309105 0.107620 15.539082 1.266836 6.079678 -0.000017 147 O 2.920452 -2.012908 15.581784 -0.535698 31.733926 0.48920120E+03 0.11487285E+05 7.978488 6.797965 0.409380 2.171653 0.999038 27.443243 71.323710 0.736334 0.354243 -1.142654 -0.015192 0.006510 -0.010061 0.019350 -0.034664 -0.009993 -0.027981 0.074504 0.086519 -0.073890 0.035922 0.037968 9.416743 9.320650 -4.091566 0.606772 13.023471 -0.650986 5.906109 0.000042 148 O 11.024587 1.450775 14.815427 -0.551840 33.252985 0.51897343E+03 0.12361506E+05 8.238194 7.001519 0.375563 2.151784 0.999048 27.957650 73.060913 0.725954 0.354218 -1.143248 -0.010080 0.013370 0.002914 0.016996 -0.051101 -0.019673 -0.000350 -0.071779 0.046433 -0.073688 0.017002 0.056686 9.832112 14.591865 -3.873418 -0.824578 8.583865 0.755009 6.320607 -0.000081 149 O 2.128295 13.849806 13.832483 -0.496835 30.688366 0.44332640E+03 0.10179995E+05 7.851073 6.492667 0.308927 2.152178 0.999032 26.687400 69.098636 0.748046 0.356578 -1.138195 -0.013926 -0.006579 -0.012342 0.019737 -0.037526 0.029706 0.010485 -0.090833 0.027073 -0.075207 0.020804 0.054403 9.660426 6.149423 0.272250 -0.328336 5.964998 -0.599105 16.866855 0.000059 150 O 14.772863 14.612770 2.579319 -0.524004 31.372616 0.47138987E+03 0.10974942E+05 7.929922 6.682717 0.384164 2.166997 0.999227 27.206797 70.577078 0.740503 0.355269 -1.140991 0.014786 0.000489 0.009126 0.017383 0.011417 0.053057 -0.012191 -0.038397 -0.104743 -0.076352 0.036015 0.040336 9.410601 15.520751 1.133308 0.930346 6.042851 0.179486 6.668201 -0.048956 151 O -2.345930 15.080122 4.739131 -0.541522 31.860889 0.49194549E+03 0.11568658E+05 8.001846 6.819556 0.406742 2.169374 0.999061 27.523143 71.599231 0.734706 0.354508 -1.142365 0.011576 -0.007986 -0.015925 0.021245 -0.020329 -0.043954 -0.010764 -0.075964 0.030054 -0.072812 0.034726 0.038086 9.442264 13.965896 -0.235062 -3.611962 5.833146 0.170576 8.527751 0.058245 152 O 0.129412 13.179101 13.016824 -0.551896 33.259976 0.51908820E+03 0.12364999E+05 8.239649 7.002496 0.375423 2.151723 0.999048 27.959048 73.068283 0.725867 0.354239 -1.143225 0.014489 0.003981 -0.007950 0.016999 0.007540 -0.040559 -0.009458 0.019780 -0.175797 -0.073667 0.016974 0.056693 9.834231 9.585556 1.443977 -4.319469 6.649272 -1.675246 13.267865 0.000028 153 O 13.498421 13.198373 5.592849 -0.502984 30.827147 0.44603755E+03 0.10258645E+05 7.877719 6.515541 0.305896 2.149697 0.999053 26.770036 69.385077 0.746151 0.356912 -1.137843 -0.004611 -0.013077 -0.015193 0.020570 0.010443 -0.024824 0.038334 0.051090 -0.143253 -0.075183 0.019755 0.055428 9.693210 5.927680 -0.585036 0.165051 16.832354 1.048098 6.319596 0.050029 154 O 12.752251 0.341367 16.603824 -0.518091 31.251961 0.46887442E+03 0.10901109E+05 7.907564 6.662504 0.386585 2.169090 0.999210 27.131148 70.317350 0.742066 0.355017 -1.141263 -0.000972 0.008535 0.013434 0.015946 -0.020503 0.013181 0.044249 0.080797 0.049026 -0.076404 0.035706 0.040698 9.385538 5.887868 0.070669 -0.009548 6.561133 -0.293280 15.707612 -0.000061 155 O 15.252091 4.768099 0.108639 -0.535763 31.737489 0.48927188E+03 0.11489405E+05 7.979157 6.798547 0.409343 2.171629 0.999038 27.444256 71.328672 0.736284 0.354253 -1.142642 -0.009011 -0.016398 0.005134 0.019402 -0.003656 -0.011859 -0.037365 0.014152 -0.172892 -0.073848 0.035890 0.037958 9.416965 5.982057 0.753513 -1.095812 9.548128 -4.131197 12.720710 0.000179 156 O 13.070186 12.668824 3.437189 -0.557602 33.377926 0.52168726E+03 0.12443097E+05 8.260868 7.022227 0.373180 2.149719 0.999069 28.034141 73.324942 0.724464 0.354463 -1.142983 0.002621 -0.013146 0.014015 0.019393 -0.004200 0.003877 -0.050769 0.065196 0.083132 -0.072284 0.017978 0.054306 9.857403 6.371828 -1.284192 0.893116 14.430455 -3.880698 8.769924 -0.063306 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.001208 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= 827283 The rms potential error without charges in kcal/mol is= 2.20789 The rms potential error with partial charges in kcal/mol is= 0.95893 The RRMSE value at monopole order= 0.43432 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.96355 The RRMSE value at monopole order with cloud penetration is= 0.43641 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.35010 The RRMSE value at dipole order= 0.15857 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33671 The RRMSE value at dipole order with cloud penetration= 0.15250 ****************************************************** 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.