112 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.290000 0.000000 0.000000 }, { 4.144995 13.185957 0.000000 }, { 4.144988 2.664390 16.340632 }] Cu 10.379324 7.602422 2.554204 0.610217 Cu 9.726401 7.864601 5.811873 0.577897 Cu 10.379320 13.508709 5.616112 0.609073 Cu 9.726402 13.246529 2.358443 0.578592 Cu 6.200659 8.247925 13.786428 0.610270 Cu 6.853582 7.985746 10.528759 0.577817 Cu 6.200663 2.341638 10.724520 0.609080 Cu 6.853581 2.603818 13.982189 0.578610 H 5.095030 8.388621 1.413465 0.092257 H 10.052439 10.972450 15.618376 0.129911 H 8.972254 9.781260 13.892805 0.083216 H 11.751895 9.207343 7.833699 0.097848 H 11.604331 9.926950 10.160605 0.123283 H 9.553385 9.506001 11.395957 0.080358 H 5.691078 9.273491 4.478967 0.105536 H 5.096684 10.329999 5.459405 0.125368 H 8.180566 8.010855 3.875998 0.301706 H 13.385025 12.722509 6.756851 0.092572 H 5.907443 12.803070 8.892572 0.129658 H 13.117255 13.994261 10.618143 0.084258 H 11.751899 11.903787 0.336617 0.097569 H 7.459327 13.848571 14.350343 0.124271 H 13.698382 14.269520 13.114991 0.080813 H 5.691078 11.837640 3.691349 0.105578 H 5.096686 10.781131 2.710911 0.125113 H 8.180564 13.100276 4.294318 0.302590 H 11.484953 7.461726 14.927167 0.092261 H 6.527544 4.877897 0.722256 0.129912 H 7.607729 6.069087 2.447827 0.083217 H 4.828088 6.643004 8.506933 0.097848 H 4.975652 5.923397 6.180027 0.123277 H 7.026598 6.344346 4.944675 0.080358 H 10.888905 6.576856 11.861665 0.105537 H 11.483299 5.520348 10.881227 0.125371 H 8.399417 7.839492 12.464634 0.301700 H 3.194958 3.127838 9.583781 0.092571 H 10.672540 3.047277 7.448060 0.129653 H 3.462728 1.856086 5.722489 0.084260 H 4.828084 3.946560 16.004015 0.097569 H 9.120656 2.001776 1.990289 0.124271 H 2.881601 1.580827 3.225641 0.080814 H 10.888905 4.012707 12.649283 0.105577 H 11.483297 5.069216 13.629721 0.125111 H 8.399419 2.750071 12.046314 0.302597 C 4.490689 8.068817 0.673234 0.152304 C 9.253283 10.593513 15.793221 -0.271998 C 8.590913 9.931491 14.789906 0.141731 C 10.944449 9.111703 8.363135 0.156477 C 10.846626 9.518968 9.680190 -0.231035 C 9.681052 9.255325 10.359961 0.133671 C 6.877370 9.461813 16.219711 0.202491 C 8.848737 8.261174 8.500397 0.216156 C 11.994795 9.098316 4.439750 0.664955 C 4.919279 9.977265 4.581913 -0.300338 C 12.780683 13.042314 7.497082 0.150504 C 13.398287 13.182007 8.717727 -0.269945 C 12.735915 13.844030 9.721042 0.138703 C 15.089442 14.663817 16.147813 0.157676 C 14.991621 14.256553 14.830758 -0.234857 C 13.826047 14.520195 14.150987 0.134778 C 11.022373 14.313707 8.291237 0.200448 C 12.993729 15.514347 16.010551 0.214320 C 11.994794 12.012814 3.730566 0.665175 C 4.919279 11.133866 3.588403 -0.299409 C 12.089294 7.781530 15.667398 0.152304 C 7.326700 5.256834 0.547411 -0.271997 C 7.989070 5.918856 1.550726 0.141725 C 5.635534 6.738644 7.977497 0.156471 C 5.733357 6.331379 6.660442 -0.231032 C 6.898931 6.595022 5.980671 0.133671 C 9.702613 6.388534 0.120921 0.202493 C 7.731246 7.589173 7.840235 0.216161 C 4.585188 6.752031 11.900882 0.664963 C 11.660704 5.873082 11.758719 -0.300355 C 3.799300 2.808033 8.843550 0.150505 C 3.181696 2.668340 7.622905 -0.269944 C 3.844068 2.006317 6.619590 0.138704 C 1.490541 1.186530 0.192819 0.157675 C 1.588362 1.593794 1.509874 -0.234857 C 2.753936 1.330152 2.189645 0.134778 C 5.557610 1.536640 8.049395 0.200453 C 3.586254 0.336000 0.330081 0.214316 C 4.585189 3.837533 12.610066 0.665174 C 11.660704 4.716481 12.752229 -0.299400 N 3.282008 7.544369 0.885662 -0.322600 N 7.388863 9.395442 15.003968 -0.315679 N 9.934728 8.474095 7.768336 -0.305073 N 8.676304 8.606116 9.766796 -0.319793 N 11.572001 13.566761 7.284654 -0.320395 N 11.533865 14.380078 9.506980 -0.314614 N 9.934731 12.637035 0.401980 -0.303187 N 12.821298 15.169404 14.744152 -0.319785 N 13.297975 8.305978 15.454970 -0.322620 N 9.191120 6.454905 1.336664 -0.315661 N 6.645255 7.376252 8.572296 -0.305061 N 7.903679 7.244231 6.573836 -0.319806 N 5.007982 2.283586 9.055978 -0.320394 N 5.046118 1.470269 6.833652 -0.314616 N 6.645252 3.213312 15.938652 -0.303187 N 3.758685 0.680943 1.596480 -0.319783 O 11.610968 8.883811 3.269760 -0.548328 O 11.481643 8.638015 5.482282 -0.566949 O 9.157128 7.592292 4.009991 -0.813728 O 11.610966 12.227319 4.900556 -0.547669 O 11.481643 12.473115 2.688034 -0.567419 O 9.157126 13.518839 4.160325 -0.814265 O 4.969015 6.966536 13.070872 -0.548338 O 5.098340 7.212332 10.858350 -0.566942 O 7.422855 8.258055 12.330641 -0.813718 O 4.969017 3.623028 11.440076 -0.547668 O 5.098340 3.377232 13.652598 -0.567427 O 7.422857 2.331508 12.180307 -0.814277 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 10.379324 7.602422 2.554204 0.610217 83.493039 0.13310321E+04 0.39208885E+05 17.024842 13.012028 0.443210 1.989175 0.997506 48.143119 129.782974 0.435891 0.477016 -1.085966 -0.016037 0.051008 0.107814 0.120345 0.066432 -0.033718 0.005018 0.004838 0.194003 -0.103240 0.024719 0.078522 20.543846 16.284446 3.417387 -2.085933 15.256412 8.826620 30.090681 -0.397715 2 Cu 9.726401 7.864601 5.811873 0.577897 83.059813 0.14138151E+04 0.42284010E+05 17.000002 13.441052 0.417629 1.974767 0.998018 49.004648 133.147795 0.427383 0.479187 -1.084642 0.047164 0.017383 -0.106187 0.117483 0.047679 -0.007227 0.036911 0.080154 0.154413 -0.097034 0.033707 0.063326 19.981761 20.120651 4.318106 -5.719236 11.146992 -0.552221 28.677639 -0.354768 3 Cu 10.379320 13.508709 5.616112 0.609073 83.527083 0.13318784E+04 0.39239646E+05 17.028050 13.015458 0.441358 1.988580 0.997504 48.159617 129.832710 0.435873 0.476964 -1.086007 -0.015961 -0.051919 -0.107869 0.120773 -0.065259 0.032553 0.004363 0.003142 0.192298 -0.101443 0.024200 0.077243 20.546312 16.284817 -3.417775 2.084962 15.259154 8.827133 30.094966 0.561994 4 Cu 9.726402 13.246529 2.358443 0.578592 82.973995 0.14121133E+04 0.42219401E+05 16.987760 13.432379 0.460891 1.985433 0.998039 48.979298 133.047068 0.427559 0.479146 -1.084691 0.047790 -0.017644 0.105933 0.117546 -0.047145 0.007864 0.036778 0.081021 0.154740 -0.097044 0.034018 0.063026 19.966064 20.106856 -4.315097 5.717316 11.140256 -0.552362 28.651081 -0.307614 5 Cu 6.200659 8.247925 13.786428 0.610270 83.489430 0.13309684E+04 0.39206343E+05 17.023937 13.011389 0.443319 1.989217 0.997506 48.143231 129.780052 0.435920 0.476992 -1.085985 0.016031 -0.051011 -0.107821 0.120352 0.066335 -0.033665 0.004917 0.004707 0.193894 -0.103095 0.024624 0.078471 20.542706 16.283650 3.417200 -2.085846 15.255573 8.826040 30.088895 -0.398118 6 Cu 6.853582 7.985746 10.528759 0.577817 83.067392 0.14139698E+04 0.42289874E+05 17.001066 13.441839 0.417566 1.974726 0.998018 49.006933 133.156778 0.427367 0.479191 -1.084638 -0.047163 -0.017391 0.106189 0.117486 0.047677 -0.007223 0.036909 0.080141 0.154417 -0.097028 0.033699 0.063328 19.983043 20.121962 4.318418 -5.719671 11.147655 -0.552302 28.679513 -0.354196 7 Cu 6.200663 2.341638 10.724520 0.609080 83.527237 0.13318801E+04 0.39239776E+05 17.028237 13.015595 0.441323 1.988569 0.997504 48.159175 129.832405 0.435864 0.476973 -1.085999 0.015963 0.051915 0.107861 0.120764 -0.065306 0.032577 0.004407 0.003193 0.192350 -0.101512 0.024244 0.077267 20.546536 16.284993 -3.417850 2.084921 15.259362 8.827264 30.095254 0.563208 8 Cu 6.853581 2.603818 13.982189 0.578610 82.970103 0.14120385E+04 0.42216522E+05 16.987125 13.431935 0.460898 1.985447 0.998039 48.978412 133.042805 0.427571 0.479139 -1.084697 -0.047789 0.017635 -0.105933 0.117544 -0.047090 0.007854 0.036766 0.080919 0.154594 -0.096947 0.033966 0.062981 19.965272 20.106050 -4.314899 5.717033 11.139862 -0.552319 28.649905 -0.307822 9 H 5.095030 8.388621 1.413465 0.092257 1.362997 0.10119484E+02 0.10473341E+03 1.989834 1.825387 -1.012224 2.380677 0.997346 3.718641 10.483686 0.479288 1.234761 -0.719557 0.039409 0.010674 0.033314 0.052695 0.013888 0.007104 0.002683 0.025291 0.014012 -0.021125 0.000965 0.020160 2.068307 2.007618 0.227717 0.485455 1.784834 0.476566 2.412468 -0.001140 10 H 10.052439 10.972450 15.618376 0.129911 0.998578 0.69756939E+01 0.65397095E+02 1.581334 1.494691 -0.805174 2.504589 0.999823 3.127029 8.230220 0.543987 1.201011 -0.728849 0.031445 0.014762 -0.008352 0.035728 0.014877 -0.005732 0.010372 0.024841 0.027468 -0.027747 0.012674 0.015074 1.612829 2.017180 0.293599 -0.132068 1.470391 -0.039524 1.350916 0.004212 11 H 8.972254 9.781260 13.892805 0.083216 1.417381 0.10211911E+02 0.10596055E+03 2.038395 1.828603 -1.197871 2.291244 0.995975 3.795277 10.723352 0.480735 1.227901 -0.720356 0.015662 -0.009043 -0.044467 0.048004 0.008847 -0.008291 0.004537 0.020068 0.017585 -0.018538 0.003242 0.015296 2.148719 1.838157 -0.072041 -0.513827 1.640531 0.320837 2.967469 -0.000997 12 H 11.751895 9.207343 7.833699 0.097848 1.231270 0.88894680E+01 0.89865450E+02 1.917522 1.756273 -1.023029 2.381902 0.997398 3.715089 10.656266 0.465639 1.301186 -0.703907 0.039271 0.002611 -0.029362 0.049104 0.008038 -0.004812 0.001993 0.023633 -0.009811 -0.013764 -0.002982 0.016746 2.000861 2.406378 0.111841 -0.586722 1.543345 -0.108458 2.052861 -0.000449 13 H 11.604331 9.926950 10.160605 0.123283 1.476427 0.11553036E+02 0.12375522E+03 2.115082 1.969655 -1.176676 2.310491 0.996243 3.740428 10.773028 0.454070 1.259260 -0.715115 0.027974 0.010459 0.022220 0.037224 0.009762 -0.001007 0.011521 0.022381 0.045446 -0.025500 0.006530 0.018970 2.164907 2.493389 0.435043 0.464008 2.013345 0.224902 1.987987 0.003542 14 H 9.553385 9.506001 11.395957 0.080358 1.800698 0.13990366E+02 0.15600909E+03 2.331988 2.095526 -1.264436 2.231781 0.995739 4.107086 11.770641 0.466656 1.177032 -0.732888 -0.009112 0.014121 0.053436 0.056016 0.008410 0.002449 0.013012 0.018576 0.036975 -0.022516 0.003133 0.019383 2.455926 1.909667 -0.009788 -0.338356 1.902125 0.342213 3.555986 -0.001069 15 H 5.691078 9.273491 4.478967 0.105536 1.251197 0.97574491E+01 0.10008845E+03 1.869501 1.778107 -0.794595 2.445579 0.999186 3.825895 10.744161 0.491414 1.215097 -0.722324 0.014851 -0.019966 0.003712 0.025158 -0.006806 -0.000628 -0.002203 -0.009131 -0.008733 -0.007333 -0.002533 0.009866 1.926525 2.197392 -0.584266 -0.013550 2.057100 0.009434 1.525084 0.000235 16 H 5.096684 10.329999 5.459405 0.125368 1.089759 0.84642461E+01 0.84253810E+02 1.754714 1.702675 -0.995478 2.402275 0.997535 3.528897 9.939488 0.479069 1.284418 -0.708463 0.008059 0.016046 0.022234 0.028579 0.006369 0.005059 -0.000836 -0.000556 0.020819 -0.010886 0.001677 0.009209 1.775170 1.498598 0.014640 0.128360 1.723991 0.252688 2.102920 -0.000481 17 H 8.180566 8.010855 3.875998 0.301706 1.461224 0.12810532E+02 0.14264311E+03 2.139469 2.089962 -1.791200 2.013622 0.998326 4.121549 12.623281 0.430211 1.278618 -0.703269 -0.028752 0.013096 -0.005041 0.031993 -0.010856 0.006086 -0.002761 0.009869 -0.009073 -0.010578 -0.005189 0.015768 2.155284 2.576338 -0.256785 -0.024485 1.871905 -0.001511 2.017609 0.000759 18 H 13.385025 12.722509 6.756851 0.092572 1.363474 0.10124121E+02 0.10479460E+03 1.990404 1.825871 -1.015420 2.379544 0.997420 3.718805 10.485198 0.479193 1.234849 -0.719536 0.039692 -0.010448 -0.033210 0.052797 -0.013898 -0.006894 0.002699 0.024915 0.013386 -0.020900 0.000938 0.019962 2.068906 2.008198 -0.227841 -0.485695 1.785340 0.476806 2.413181 0.000320 19 H 5.907443 12.803070 8.892572 0.129658 1.002477 0.70081126E+01 0.65771873E+02 1.584579 1.497438 -0.805407 2.503677 0.999828 3.133352 8.249116 0.543925 1.199852 -0.729084 0.031005 -0.014441 0.008009 0.035128 -0.015085 0.005794 0.010373 0.025068 0.027464 -0.027975 0.012668 0.015307 1.616282 2.022349 -0.294842 0.132592 1.473272 -0.039713 1.353224 0.004519 20 H 13.117255 13.994261 10.618143 0.084258 1.410414 0.10155651E+02 0.10524187E+03 2.032705 1.824357 -1.193745 2.294019 0.996068 3.786927 10.696399 0.480930 1.228976 -0.720126 0.015445 0.009062 0.044274 0.047758 -0.008876 0.008357 0.004660 0.019773 0.017438 -0.018531 0.003277 0.015254 2.142242 1.833435 0.071626 0.510947 1.636827 0.319152 2.956464 0.000089 21 H 11.751899 11.903787 0.336617 0.097569 1.234778 0.89166873E+01 0.90174690E+02 1.917682 1.756243 -1.012458 2.385489 0.997523 3.717628 10.652112 0.466904 1.297171 -0.704724 0.039567 -0.002581 0.029172 0.049226 -0.008101 0.004875 0.001937 0.023917 -0.009469 -0.013921 -0.002953 0.016874 2.001078 2.406972 -0.111951 0.587193 1.543262 -0.108553 2.053002 -0.000420 22 H 7.459327 13.848571 14.350343 0.124271 1.470852 0.11502295E+02 0.12308881E+03 2.110884 1.966220 -1.176226 2.311343 0.996300 3.733208 10.750475 0.454110 1.260408 -0.714879 0.027815 -0.010194 -0.022000 0.036900 -0.009777 0.000994 0.011597 0.022255 0.045181 -0.025463 0.006509 0.018955 2.160415 2.487616 -0.433327 -0.462136 2.009485 0.223959 1.984144 0.003615 23 H 13.698382 14.269520 13.114991 0.080813 1.798215 0.13967439E+02 0.15570157E+03 2.330658 2.094436 -1.261739 2.233413 0.995837 4.104387 11.763910 0.466532 1.177738 -0.732722 -0.009027 -0.014017 -0.053275 0.055823 -0.008638 -0.002462 0.012822 0.018038 0.037380 -0.022363 0.002949 0.019414 2.454421 1.908582 0.009842 0.337910 1.901141 0.342033 3.553541 -0.000834 24 H 5.691078 11.837640 3.691349 0.105578 1.248589 0.97315531E+01 0.99753183E+02 1.866900 1.775778 -0.782204 2.451421 0.999261 3.820469 10.724007 0.491740 1.215140 -0.722342 0.015066 0.020147 -0.003436 0.025390 0.006882 0.000661 -0.002352 -0.008924 -0.009589 -0.007337 -0.002698 0.010035 1.923750 2.193818 0.583077 0.013560 2.054243 0.009461 1.523189 0.000118 25 H 5.096686 10.781131 2.710911 0.125113 1.089667 0.84630710E+01 0.84237600E+02 1.754568 1.702536 -0.994097 2.402627 0.997607 3.528218 9.936697 0.479107 1.284387 -0.708481 0.007902 -0.015996 -0.022093 0.028397 -0.006435 -0.005157 -0.000650 -0.000367 0.021042 -0.010944 0.001531 0.009413 1.775009 1.498437 -0.014696 -0.128438 1.723719 0.252606 2.102872 0.000385 26 H 8.180564 13.100276 4.294318 0.302590 1.450903 0.12698103E+02 0.14111678E+03 2.132410 2.083336 -1.787394 2.016708 0.998277 4.106230 12.574859 0.429987 1.281773 -0.702652 -0.029424 -0.013269 0.005256 0.032702 0.010760 -0.006071 -0.002709 0.010735 -0.008776 -0.010694 -0.005113 0.015808 2.148055 2.566840 0.255464 0.024294 1.866345 -0.001557 2.010979 0.001270 27 H 11.484953 7.461726 14.927167 0.092261 1.363021 0.10119713E+02 0.10473646E+03 1.989861 1.825410 -1.012245 2.380667 0.997346 3.718689 10.483882 0.479284 1.234764 -0.719556 -0.039408 -0.010675 -0.033314 0.052695 0.013888 0.007104 0.002683 0.025290 0.014012 -0.021124 0.000965 0.020159 2.068336 2.007646 0.227722 0.485464 1.784857 0.476576 2.412504 -0.001143 28 H 6.527544 4.877897 0.722256 0.129912 0.998593 0.69758353E+01 0.65398845E+02 1.581359 1.494714 -0.805182 2.504585 0.999823 3.127060 8.230367 0.543978 1.201022 -0.728846 -0.031445 -0.014762 0.008353 0.035728 0.014877 -0.005731 0.010372 0.024842 0.027469 -0.027748 0.012674 0.015074 1.612855 2.017218 0.293607 -0.132072 1.470413 -0.039525 1.350936 0.004219 29 H 7.607729 6.069087 2.447827 0.083217 1.417353 0.10211670E+02 0.10595732E+03 2.038361 1.828576 -1.197832 2.291261 0.995976 3.795231 10.723152 0.480741 1.227894 -0.720358 -0.015661 0.009043 0.044466 0.048002 0.008848 -0.008291 0.004538 0.020067 0.017584 -0.018538 0.003243 0.015295 2.148681 1.838126 -0.072039 -0.513813 1.640507 0.320828 2.967410 -0.000988 30 H 4.828088 6.643004 8.506933 0.097848 1.231270 0.88894637E+01 0.89865382E+02 1.917520 1.756271 -1.023029 2.381902 0.997398 3.715086 10.656251 0.465640 1.301185 -0.703907 -0.039270 -0.002611 0.029362 0.049103 0.008038 -0.004811 0.001993 0.023632 -0.009812 -0.013763 -0.002982 0.016745 2.000859 2.406375 0.111841 -0.586720 1.543343 -0.108457 2.052858 -0.000451 31 H 4.975652 5.923397 6.180027 0.123277 1.476418 0.11552942E+02 0.12375385E+03 2.115069 1.969644 -1.176677 2.310491 0.996243 3.740406 10.772919 0.454073 1.259256 -0.715116 -0.027975 -0.010460 -0.022221 0.037225 0.009763 -0.001006 0.011521 0.022382 0.045445 -0.025501 0.006531 0.018970 2.164893 2.493372 0.435039 0.464005 2.013332 0.224901 1.987976 0.003551 32 H 7.026598 6.344346 4.944675 0.080358 1.800680 0.13990194E+02 0.15600657E+03 2.331967 2.095509 -1.264429 2.231786 0.995739 4.107056 11.770505 0.466660 1.177027 -0.732889 0.009111 -0.014120 -0.053436 0.056016 0.008411 0.002449 0.013012 0.018575 0.036973 -0.022516 0.003133 0.019383 2.455903 1.909651 -0.009788 -0.338351 1.902110 0.342210 3.555949 -0.001058 33 H 10.888905 6.576856 11.861665 0.105537 1.251240 0.97578696E+01 0.10009388E+03 1.869541 1.778143 -0.794627 2.445557 0.999186 3.825985 10.744486 0.491410 1.215093 -0.722324 -0.014849 0.019965 -0.003713 0.025157 -0.006805 -0.000627 -0.002203 -0.009132 -0.008731 -0.007333 -0.002532 0.009866 1.926568 2.197446 -0.584285 -0.013550 2.057145 0.009434 1.525114 0.000229 34 H 11.483299 5.520348 10.881227 0.125371 1.089765 0.84643138E+01 0.84254691E+02 1.754722 1.702683 -0.995496 2.402266 0.997535 3.528918 9.939574 0.479068 1.284420 -0.708463 -0.008058 -0.016046 -0.022234 0.028578 0.006369 0.005058 -0.000837 -0.000557 0.020819 -0.010885 0.001677 0.009208 1.775178 1.498605 0.014639 0.128359 1.724000 0.252690 2.102928 -0.000485 35 H 8.399417 7.839492 12.464634 0.301700 1.461353 0.12811914E+02 0.14266170E+03 2.139540 2.090029 -1.791152 2.013617 0.998327 4.121746 12.623840 0.430220 1.278562 -0.703279 0.028749 -0.013098 0.005040 0.031992 -0.010855 0.006087 -0.002760 0.009865 -0.009082 -0.010575 -0.005192 0.015767 2.155357 2.576436 -0.256799 -0.024485 1.871961 -0.001511 2.017675 0.000752 36 H 3.194958 3.127838 9.583781 0.092571 1.363467 0.10124061E+02 0.10479387E+03 1.990403 1.825870 -1.015420 2.379545 0.997420 3.718795 10.485182 0.479191 1.234856 -0.719535 -0.039692 0.010448 0.033211 0.052798 -0.013897 -0.006894 0.002699 0.024915 0.013387 -0.020900 0.000938 0.019962 2.068905 2.008198 -0.227842 -0.485695 1.785339 0.476806 2.413178 0.000313 37 H 10.672540 3.047277 7.448060 0.129653 1.002472 0.70080647E+01 0.65771260E+02 1.584570 1.497430 -0.805410 2.503676 0.999828 3.133338 8.249048 0.543929 1.199848 -0.729085 -0.031005 0.014441 -0.008009 0.035129 -0.015085 0.005794 0.010372 0.025068 0.027465 -0.027974 0.012668 0.015306 1.616273 2.022337 -0.294840 0.132591 1.473264 -0.039713 1.353217 0.004522 38 H 3.462728 1.856086 5.722489 0.084260 1.410400 0.10155526E+02 0.10524011E+03 2.032681 1.824338 -1.193734 2.294025 0.996068 3.786898 10.696249 0.480937 1.228964 -0.720129 -0.015445 -0.009061 -0.044274 0.047758 -0.008876 0.008357 0.004659 0.019772 0.017437 -0.018531 0.003277 0.015253 2.142215 1.833413 0.071625 0.510937 1.636810 0.319146 2.956422 0.000100 39 H 4.828084 3.946560 16.004015 0.097569 1.234783 0.89167317E+01 0.90175287E+02 1.917690 1.756249 -1.012472 2.385483 0.997523 3.717643 10.652177 0.466903 1.297173 -0.704723 -0.039567 0.002581 -0.029172 0.049226 -0.008101 0.004875 0.001936 0.023916 -0.009470 -0.013920 -0.002953 0.016873 2.001087 2.406983 -0.111952 0.587197 1.543267 -0.108554 2.053011 -0.000421 40 H 9.120656 2.001776 1.990289 0.124271 1.470859 0.11502361E+02 0.12308973E+03 2.110893 1.966228 -1.176229 2.311341 0.996300 3.733217 10.750518 0.454108 1.260410 -0.714879 -0.027814 0.010194 0.022000 0.036900 -0.009778 0.000994 0.011598 0.022253 0.045181 -0.025463 0.006508 0.018955 2.160424 2.487629 -0.433331 -0.462138 2.009493 0.223960 1.984150 0.003631 41 H 2.881601 1.580827 3.225641 0.080814 1.798218 0.13967471E+02 0.15570189E+03 2.330650 2.094431 -1.261741 2.233409 0.995838 4.104392 11.763892 0.466535 1.177729 -0.732724 0.009027 0.014019 0.053275 0.055823 -0.008638 -0.002462 0.012823 0.018038 0.037379 -0.022363 0.002948 0.019415 2.454412 1.908577 0.009842 0.337907 1.901135 0.342031 3.553524 -0.000820 42 H 10.888905 4.012707 12.649283 0.105577 1.248571 0.97313789E+01 0.99750905E+02 1.866881 1.775761 -0.782176 2.451436 0.999261 3.820430 10.723855 0.491742 1.215139 -0.722342 -0.015066 -0.020147 0.003436 0.025391 0.006883 0.000661 -0.002352 -0.008924 -0.009591 -0.007337 -0.002699 0.010036 1.923730 2.193792 0.583068 0.013560 2.054223 0.009461 1.523176 0.000109 43 H 11.483297 5.069216 13.629721 0.125111 1.089678 0.84631806E+01 0.84238980E+02 1.754581 1.702547 -0.994106 2.402621 0.997607 3.528241 9.936785 0.479105 1.284387 -0.708481 -0.007903 0.015996 0.022093 0.028397 -0.006436 -0.005157 -0.000650 -0.000367 0.021043 -0.010944 0.001530 0.009414 1.775023 1.498447 -0.014697 -0.128440 1.723730 0.252609 2.102891 0.000381 44 H 8.399419 2.750071 12.046314 0.302597 1.450830 0.12697314E+02 0.14110614E+03 2.132366 2.083294 -1.787405 2.016716 0.998277 4.106114 12.574515 0.429983 1.281801 -0.702647 0.029426 0.013268 -0.005251 0.032703 0.010760 -0.006070 -0.002708 0.010737 -0.008780 -0.010694 -0.005114 0.015808 2.148010 2.566782 0.255456 0.024294 1.866310 -0.001557 2.010937 0.001258 45 C 4.490689 8.068817 0.673234 0.152304 26.499113 0.33413198E+03 0.73604197E+04 7.748317 6.113558 0.280609 2.105438 0.999634 25.603767 71.417920 0.662858 0.419470 -1.061495 -0.054782 -0.008234 -0.017168 0.057996 -0.020276 0.021805 0.000324 -0.034736 -0.085769 -0.042664 0.000447 0.042217 8.524920 9.938891 2.069872 -0.567584 5.871970 1.764701 9.763898 -0.000057 46 C 9.253283 10.593513 15.793221 -0.271998 32.260552 0.45806038E+03 0.10895842E+05 8.716532 7.100920 0.221782 2.024426 0.999812 30.630375 88.186150 0.623778 0.412798 -1.067964 -0.018472 -0.007278 0.004142 0.020281 0.045087 -0.014840 0.016701 0.081170 -0.013342 -0.065865 0.002267 0.063597 9.425641 10.600256 2.153511 -0.845473 6.922593 2.002707 10.754073 0.114705 47 C 8.590913 9.931491 14.789906 0.141731 26.724042 0.32702952E+03 0.71761575E+04 7.821631 6.060481 0.287368 2.108051 0.999792 25.678717 71.840720 0.662739 0.421171 -1.058828 -0.044201 -0.007149 0.030166 0.053989 -0.025274 -0.014840 -0.019563 -0.001481 0.002776 -0.040163 0.014328 0.025835 8.654360 9.402932 2.158737 -0.846383 6.173682 2.067474 10.386467 0.003148 48 C 10.944449 9.111703 8.363135 0.156477 25.748641 0.32509085E+03 0.71323925E+04 7.714140 6.104546 0.227913 2.101232 0.999783 25.345175 71.206672 0.649445 0.429866 -1.052048 -0.051730 -0.015220 -0.003917 0.054065 -0.022003 0.001109 -0.038919 -0.023496 -0.082968 -0.049989 -0.003945 0.053934 8.483600 9.833180 1.827227 -0.887679 5.410989 1.136394 10.206631 0.004588 49 C 10.846626 9.518968 9.680190 -0.231035 32.895526 0.46673845E+03 0.11141685E+05 8.766689 7.085258 0.302792 2.055902 0.999773 30.313627 87.101809 0.636150 0.403338 -1.075405 -0.011729 -0.021331 -0.014511 0.028340 0.014855 0.019527 0.013334 0.043894 0.022977 -0.031960 -0.007244 0.039204 9.468413 10.985413 2.286449 -0.544963 6.477481 1.252761 10.942346 0.106659 50 C 9.681052 9.255325 10.359961 0.133671 27.932291 0.34998273E+03 0.77881086E+04 7.993025 6.218210 0.315015 2.107613 0.999721 26.093821 72.808040 0.664363 0.414300 -1.066340 -0.031609 -0.021278 -0.045685 0.059490 -0.032765 0.016672 -0.000573 -0.043632 0.012610 -0.045707 0.006295 0.039412 8.826149 10.058032 2.152800 -1.078348 5.747511 1.237253 10.672904 0.002213 51 C 6.877370 9.461813 16.219711 0.202491 34.287615 0.35304616E+03 0.79552908E+04 9.513981 6.494563 -0.157794 1.962978 0.999697 26.334527 76.482651 0.606711 0.448022 -1.034920 0.084823 0.039466 -0.018578 0.095381 -0.016372 0.014225 -0.012095 -0.033998 -0.066429 -0.030516 -0.008720 0.039236 11.524649 14.686546 4.376198 -1.995516 7.874285 2.079055 12.013116 0.142355 52 C 8.848737 8.261174 8.500397 0.216156 33.242418 0.34783191E+03 0.77896681E+04 9.288026 6.419546 -0.152269 1.967987 0.999581 25.910513 74.424342 0.615582 0.444294 -1.039617 0.069568 0.045162 0.042739 0.093305 -0.022878 0.015762 -0.020463 -0.056456 -0.070083 -0.036132 -0.019584 0.055716 11.189509 14.162994 4.077383 0.218747 6.856498 2.056275 12.549036 0.129979 53 C 11.994795 9.098316 4.439750 0.664955 21.043835 0.22933825E+03 0.46805768E+04 7.192984 5.497160 -0.079886 2.048463 0.999612 21.747613 61.870234 0.607368 0.494119 -1.001006 -0.039905 -0.008857 -0.006870 0.041449 -0.066976 -0.002604 -0.003434 -0.025587 -0.157080 -0.053852 -0.040521 0.094373 8.173096 7.367945 2.956020 -0.407496 6.844916 -0.538428 10.306425 -0.000328 54 C 4.919279 9.977265 4.581913 -0.300338 32.055990 0.49273300E+03 0.11980031E+05 8.792462 7.326248 -0.186016 1.907481 0.998911 31.353817 92.357718 0.616704 0.408491 -1.066864 -0.005777 0.082622 -0.067529 0.106864 -0.014661 0.002510 -0.033754 -0.031692 0.076673 -0.036882 -0.014443 0.051325 9.768060 9.169669 0.921692 0.835489 12.303781 -1.727076 7.830731 -0.002952 55 C 12.780683 13.042314 7.497082 0.150504 26.518734 0.33445346E+03 0.73682282E+04 7.746421 6.112122 0.266324 2.100244 0.999628 25.618662 71.429907 0.663742 0.418870 -1.062025 -0.055680 0.007356 0.017034 0.058690 0.020061 -0.021409 0.000208 -0.033964 -0.086851 -0.042350 0.000374 0.041976 8.522756 9.936840 -2.069790 0.566982 5.870660 1.764198 9.760768 -0.002586 56 C 13.398287 13.182007 8.717727 -0.269945 32.198749 0.45682271E+03 0.10859762E+05 8.707560 7.092844 0.220770 2.024516 0.999789 30.594676 88.075198 0.623891 0.412976 -1.067779 -0.019687 0.007623 -0.004147 0.021515 -0.045192 0.015955 0.016517 0.083609 -0.014087 -0.066742 0.001859 0.064883 9.416164 10.593520 -2.154155 0.843953 6.916201 1.999240 10.738771 0.125540 57 C 12.735915 13.844030 9.721042 0.138703 26.844062 0.32890499E+03 0.72284689E+04 7.847521 6.080319 0.280488 2.104790 0.999790 25.753882 72.133787 0.661175 0.421516 -1.058490 -0.044479 0.007087 -0.030176 0.054214 0.025734 0.015136 -0.020191 -0.001604 0.000212 -0.040994 0.014227 0.026767 8.683029 9.440087 -2.170717 0.845213 6.195813 2.073957 10.413188 0.001881 58 C 15.089442 14.663817 16.147813 0.157676 25.682647 0.32401592E+03 0.71023524E+04 7.699320 6.093491 0.226531 2.101369 0.999761 25.302776 71.036543 0.650239 0.429732 -1.052215 -0.051703 0.014771 0.002729 0.053841 0.022033 -0.000636 -0.038547 -0.025362 -0.081212 -0.049316 -0.004636 0.053952 8.466704 9.815216 -1.823218 0.888146 5.400712 1.132949 10.184185 0.004120 59 C 14.991621 14.256553 14.830758 -0.234857 32.992933 0.46866141E+03 0.11198686E+05 8.781793 7.098678 0.279947 2.049151 0.999808 30.375669 87.312976 0.635728 0.403206 -1.075532 -0.011695 0.021773 0.015177 0.029003 -0.015529 -0.018796 0.013495 0.042867 0.022601 -0.031861 -0.006812 0.038672 9.483976 11.003661 -2.289429 0.547862 6.488657 1.253281 10.959611 0.106563 60 C 13.826047 14.520195 14.150987 0.134778 27.906051 0.34959124E+03 0.77774748E+04 7.989399 6.215803 0.313119 2.107451 0.999705 26.077407 72.761028 0.664298 0.414443 -1.066213 -0.030211 0.021350 0.046074 0.059088 0.032563 -0.017002 -0.001303 -0.042655 0.010885 -0.045055 0.005398 0.039657 8.821617 10.052274 -2.151508 1.076257 5.745376 1.237258 10.667199 0.001552 61 C 11.022373 14.313707 8.291237 0.200448 34.349831 0.35375561E+03 0.79747996E+04 9.521043 6.498346 -0.148479 1.965077 0.999638 26.366911 76.578586 0.606954 0.447645 -1.035200 0.085233 -0.039886 0.019385 0.096080 0.015659 -0.014138 -0.010903 -0.032096 -0.062816 -0.029390 -0.007722 0.037112 11.533773 14.701630 -4.381299 1.999042 7.879954 2.078927 12.019735 0.140657 62 C 12.993729 15.514347 16.010551 0.214320 33.280702 0.34832274E+03 0.78028244E+04 9.290573 6.421267 -0.149395 1.968611 0.999575 25.933447 74.482265 0.615950 0.443906 -1.039923 0.068796 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-0.070747 0.062836 -0.058116 0.024138 0.033978 12.026208 13.280695 -3.620150 -0.058257 7.691556 2.374735 15.106373 0.038252 101 O 11.610968 8.883811 3.269760 -0.548328 42.432592 0.61103786E+03 0.15235072E+05 9.813094 7.768539 -0.062696 2.028006 0.995657 28.257900 76.766596 0.663266 0.370375 -1.125067 -0.029684 0.003477 0.019966 0.035942 -0.010464 0.020703 0.033978 -0.009229 0.023671 -0.043578 0.003452 0.040126 11.206608 7.881456 2.695815 3.241221 9.361886 4.417031 16.376483 -0.021607 102 O 11.481643 8.638015 5.482282 -0.566949 44.514332 0.63431445E+03 0.15938195E+05 10.063179 7.870691 0.106108 2.072585 0.996410 28.601359 77.590486 0.665609 0.366229 -1.130061 -0.032140 0.010289 -0.023159 0.040929 -0.007726 -0.037115 -0.022469 0.025633 0.028276 -0.045352 -0.002431 0.047783 11.585847 10.975094 3.071926 -5.091892 8.129606 -4.060613 15.652840 -0.017078 103 O 9.157128 7.592292 4.009991 -0.813728 52.652241 0.96242035E+03 0.26931675E+05 11.181991 9.498918 -0.271892 1.868966 0.997858 35.142735 101.750312 0.622577 0.351572 -1.137725 0.055077 -0.020595 0.006510 0.059161 -0.032733 0.015473 0.004613 0.150109 -0.003901 -0.081973 -0.002910 0.084883 12.483979 11.964018 -0.416541 -2.644971 7.135060 1.571763 18.352858 -0.051407 104 O 11.610966 12.227319 4.900556 -0.547669 42.352972 0.60970992E+03 0.15192314E+05 9.797724 7.757700 -0.001643 2.047968 0.995954 28.232877 76.651490 0.664097 0.370147 -1.125343 -0.030491 -0.004034 -0.020628 0.037034 0.010290 -0.020610 0.035022 -0.011058 0.027649 -0.044039 0.002098 0.041941 11.187954 7.868443 -2.689987 -3.234928 9.346918 4.408137 16.348500 0.030733 105 O 11.481643 12.473115 2.688034 -0.567419 44.532968 0.63472068E+03 0.15950959E+05 10.065887 7.873396 0.107958 2.073111 0.996324 28.609855 77.619801 0.665471 0.366246 -1.130047 -0.031313 -0.009891 0.023272 0.040248 0.008386 0.037381 -0.021508 0.025794 0.027962 -0.045233 -0.002429 0.047661 11.588322 10.977764 -3.073212 5.091995 8.133127 -4.061899 15.654076 -0.015341 106 O 9.157126 13.518839 4.160325 -0.814265 52.647003 0.96241658E+03 0.26929555E+05 11.178777 9.497065 -0.270762 1.869182 0.997776 35.137380 101.706465 0.622864 0.351437 -1.137919 0.056095 0.020172 -0.006193 0.059933 0.032514 -0.015506 0.005196 0.151839 -0.006002 -0.082438 -0.003438 0.085877 12.479879 11.955121 0.415334 2.644028 7.133964 1.572037 18.350551 0.014194 107 O 4.969015 6.966536 13.070872 -0.548338 42.433039 0.61104630E+03 0.15235315E+05 9.813097 7.768547 -0.062688 2.028007 0.995657 28.258204 76.767178 0.663273 0.370371 -1.125072 0.029664 -0.003492 -0.019961 0.035925 -0.010483 0.020703 0.033979 -0.009231 0.023717 -0.043590 0.003461 0.040129 11.206609 7.881467 2.695815 3.241210 9.361872 4.417020 16.376488 -0.021632 108 O 5.098340 7.212332 10.858350 -0.566942 44.514213 0.63431144E+03 0.15938098E+05 10.063141 7.870656 0.106133 2.072593 0.996409 28.601325 77.590292 0.665613 0.366227 -1.130062 0.032149 -0.010289 0.023152 0.040933 -0.007732 -0.037117 -0.022473 0.025626 0.028281 -0.045359 -0.002425 0.047784 11.585805 10.975091 3.071932 -5.091895 8.129583 -4.060607 15.652740 -0.017051 109 O 7.422855 8.258055 12.330641 -0.813718 52.652615 0.96242739E+03 0.26931890E+05 11.181937 9.498871 -0.271873 1.868970 0.997858 35.143182 101.751243 0.622587 0.351566 -1.137731 -0.055076 0.020607 -0.006549 0.059168 -0.032741 0.015485 0.004624 0.150086 -0.003987 -0.081955 -0.002937 0.084892 12.483911 11.964010 -0.416554 -2.644914 7.135024 1.571751 18.352698 -0.051411 110 O 4.969017 3.623028 11.440076 -0.547668 42.352910 0.60970851E+03 0.15192279E+05 9.797746 7.757713 -0.001650 2.047966 0.995954 28.232794 76.651413 0.664093 0.370149 -1.125341 0.030497 0.004029 0.020631 0.037040 0.010280 -0.020609 0.035021 -0.011056 0.027636 -0.044032 0.002091 0.041940 11.187982 7.868463 -2.690005 -3.234950 9.346961 4.408167 16.348524 0.030765 111 O 5.098340 3.377232 13.652598 -0.567427 44.532754 0.63471803E+03 0.15950860E+05 10.065817 7.873350 0.107989 2.073122 0.996324 28.609857 77.619487 0.665477 0.366243 -1.130050 0.031307 0.009892 -0.023269 0.040242 0.008393 0.037385 -0.021510 0.025782 0.027973 -0.045240 -0.002423 0.047663 11.588234 10.977656 -3.073176 5.091938 8.133071 -4.061865 15.653975 -0.015366 112 O 7.422857 2.331508 12.180307 -0.814277 52.646769 0.96241331E+03 0.26929422E+05 11.178724 9.497033 -0.270721 1.869195 0.997776 35.137273 101.705843 0.622867 0.351435 -1.137920 -0.056093 -0.020175 0.006181 0.059930 0.032512 -0.015491 0.005188 0.151848 -0.006005 -0.082439 -0.003437 0.085876 12.479811 11.955048 0.415324 2.644014 7.133939 1.572028 18.350446 0.014215 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.833897 The total net atomic charge of the unit cell is -0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 24813 The rms potential error without charges in kcal/mol is= 2.40119 The rms potential error with partial charges in kcal/mol is= 1.12761 The RRMSE value at monopole order= 0.46961 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.10507 The RRMSE value at monopole order with cloud penetration is= 0.46022 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.88964 The RRMSE value at dipole order= 0.37050 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.85789 The RRMSE value at dipole order with cloud penetration= 0.35728 ****************************************************** 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.