288 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.484000 0.000000 0.000000 }, { 0.000000 24.008000 0.000000 }, { -1.948194 0.000000 24.920966 }] Cu 5.562105 12.093310 12.624712 0.857593 Cu 4.852278 6.278332 6.000470 0.181810 Cu 1.999604 0.089310 24.756737 0.857603 Cu 4.657625 18.282332 6.460013 0.181811 Cu 2.973701 11.914690 12.296254 0.857598 Cu 3.683528 17.729668 18.920496 0.181811 Cu 6.536202 23.918690 0.164229 0.857562 Cu 3.878181 5.725668 18.460953 0.181812 H 5.722562 10.537111 3.723192 0.140060 H 5.782003 8.851750 1.876549 0.141537 H 6.932820 10.369055 8.854419 0.121447 H 2.958750 10.570722 8.326095 0.124269 H 7.683314 9.151850 5.557375 0.052151 H 7.374677 7.276825 7.212128 0.141482 H 8.839381 7.452083 6.594088 0.151318 H 8.520000 8.001866 8.064425 0.156597 H 8.749551 10.601933 7.810231 0.151702 H 9.699979 9.989729 6.676327 0.149304 H 8.647058 11.134910 6.305004 0.149039 H 3.042554 9.283894 4.974225 0.051616 H 2.580006 11.569455 5.151164 0.149049 H 1.193158 10.779592 5.041511 0.147552 H 1.690378 11.329375 6.459514 0.151920 H 0.968490 8.573257 5.903777 0.142887 H 2.236361 7.687362 6.314973 0.143262 H 1.631311 8.748515 7.349193 0.151813 H 7.193521 3.675625 1.938851 0.126569 H 3.290360 4.170190 1.241064 0.126037 H 7.773584 6.861486 3.571174 0.052388 H 8.015304 4.083761 4.126912 0.153049 H 9.348546 4.948049 4.318803 0.151399 H 8.037003 5.300966 5.163624 0.147037 H 8.639391 6.847082 1.467845 0.145057 H 9.788305 6.230076 2.394905 0.142757 H 8.880477 5.264954 1.495258 0.152294 H 3.129926 7.540913 2.502065 0.053338 H 1.592015 5.783527 0.864758 0.148708 H 1.444664 7.372857 0.979394 0.147999 H 2.703259 6.736645 0.221797 0.151090 H 1.657161 5.183327 3.209820 0.151337 H 2.510509 6.040413 4.256501 0.137854 H 1.219961 6.681426 3.558714 0.145236 H 3.787341 22.541111 8.737291 0.140060 H 3.727900 20.855750 10.583934 0.141538 H 2.577083 22.373055 3.606064 0.121448 H 6.551153 22.574722 4.134388 0.124267 H 1.826589 21.155850 6.903108 0.052152 H 2.135226 19.280825 5.248355 0.141481 H 0.670522 19.456083 5.866395 0.151319 H 0.989903 20.005866 4.396058 0.156596 H 0.760352 22.605933 4.650252 0.151701 H -0.190076 21.993729 5.784156 0.149304 H 0.862845 23.138910 6.155479 0.149038 H 6.467349 21.287894 7.486258 0.051616 H 6.929897 23.573455 7.309319 0.149047 H 8.316745 22.783592 7.418972 0.147551 H 7.819525 23.333375 6.000969 0.151918 H 8.541413 20.577257 6.556706 0.142887 H 7.273542 19.691362 6.145510 0.143262 H 7.878592 20.752515 5.111290 0.151811 H 2.316382 15.679625 10.521632 0.126570 H 6.219543 16.174190 11.219419 0.126035 H 1.736319 18.865486 8.889309 0.052388 H 1.494599 16.087761 8.333571 0.153049 H 0.161357 16.952049 8.141680 0.151399 H 1.472900 17.304966 7.296859 0.147036 H 0.870512 18.851082 10.992638 0.145057 H -0.278402 18.234076 10.065578 0.142757 H 0.629426 17.268954 10.965225 0.152295 H 6.379977 19.544913 9.958418 0.053338 H 7.917888 17.787527 11.595725 0.148708 H 8.065239 19.376857 11.481089 0.148001 H 6.806644 18.740645 12.238686 0.151091 H 7.852742 17.187327 9.250663 0.151338 H 6.999394 18.044413 8.203982 0.137853 H 8.289942 18.685426 8.901769 0.145236 H 2.813244 13.470889 21.197774 0.140060 H 2.753803 15.156250 23.044417 0.141537 H 1.602986 13.638945 16.066547 0.121447 H 5.577056 13.437278 16.594871 0.124269 H 0.852492 14.856150 19.363591 0.052151 H 1.161129 16.731175 17.708838 0.141482 H -0.303575 16.555917 18.326878 0.151319 H 0.015806 16.006134 16.856541 0.156598 H -0.213745 13.406067 17.110735 0.151703 H -1.164173 14.018271 18.244639 0.149304 H -0.111252 12.873090 18.615962 0.149039 H 5.493252 14.724106 19.946741 0.051616 H 5.955800 12.438545 19.769802 0.149050 H 7.342648 13.228408 19.879455 0.147553 H 6.845428 12.678625 18.461452 0.151920 H 7.567316 15.434743 19.017189 0.142887 H 6.299445 16.320638 18.605993 0.143263 H 6.904495 15.259485 17.571773 0.151813 H 1.342285 20.332375 22.982115 0.126571 H 5.245446 19.837810 23.679902 0.126034 H 0.762222 17.146514 21.349792 0.052388 H 0.520502 19.924239 20.794054 0.153049 H -0.812740 19.059951 20.602163 0.151400 H 0.498803 18.707034 19.757342 0.147037 H -0.103585 17.160918 23.453121 0.145058 H -1.252499 17.777924 22.526061 0.142757 H -0.344671 18.743046 23.425708 0.152296 H 5.405880 16.467087 22.418901 0.053338 H 6.943791 18.224473 24.056208 0.148708 H 7.091142 16.635143 23.941572 0.148001 H 5.832547 17.271355 24.699169 0.151092 H 6.878645 18.824673 21.711146 0.151337 H 6.025297 17.967587 20.664465 0.137853 H 7.315845 17.326574 21.362252 0.145236 H 4.748465 1.466889 16.183675 0.140059 H 4.807906 3.152250 14.337032 0.141538 H 5.958723 1.634945 21.314902 0.121444 H 1.984653 1.433278 20.786578 0.124269 H 6.709217 2.852150 18.017858 0.052151 H 6.400580 4.727175 19.672611 0.141481 H 7.865284 4.551917 19.054571 0.151318 H 7.545903 4.002134 20.524908 0.156595 H 7.775454 1.402067 20.270714 0.151699 H 8.725882 2.014271 19.136810 0.149304 H 7.672961 0.869090 18.765487 0.149037 H 2.068457 2.720106 17.434708 0.051616 H 1.605909 0.434545 17.611647 0.149045 H 0.219061 1.224408 17.501994 0.147549 H 0.716281 0.674625 18.919997 0.151917 H -0.005607 3.430743 18.364260 0.142887 H 1.262264 4.316638 18.775456 0.143261 H 0.657214 3.255485 19.809676 0.151811 H 6.219424 8.328375 14.399334 0.126570 H 2.316263 7.833810 13.701547 0.126036 H 6.799487 5.142514 16.031657 0.052388 H 7.041207 7.920239 16.587395 0.153049 H 8.374449 7.055951 16.779286 0.151399 H 7.062906 6.703034 17.624107 0.147036 H 7.665294 5.156918 13.928328 0.145059 H 8.814208 5.773924 14.855388 0.142757 H 7.906380 6.739046 13.955741 0.152295 H 2.155829 4.463087 14.962548 0.053338 H 0.617918 6.220473 13.325241 0.148709 H 0.470567 4.631143 13.439877 0.148002 H 1.729162 5.267355 12.682280 0.151091 H 0.683064 6.820673 15.670303 0.151337 H 1.536412 5.963587 16.716984 0.137853 H 0.245864 5.322574 16.019197 0.145236 C 5.251633 7.593730 4.744952 -0.112973 C 5.608343 9.598398 3.802939 -0.115535 C 5.633387 8.683694 2.798624 -0.098289 C 5.245705 9.454350 6.282576 0.028928 C 6.361542 9.651216 7.042665 0.037040 C 6.175751 10.198598 8.306158 -0.154311 C 4.909426 10.498698 8.787133 0.002043 C 3.812238 10.323440 7.989662 -0.163828 C 3.895990 9.792863 6.703740 0.040666 C 7.732437 9.257485 6.551722 0.082835 C 8.157340 7.865021 7.164778 -0.480274 C 8.807662 10.347448 6.865726 -0.486388 C 2.718437 9.612803 5.861411 0.098399 C 1.978413 10.945247 5.604725 -0.483526 C 1.811036 8.566054 6.404688 -0.479453 C 4.712308 11.086894 10.155294 0.604668 C 5.343554 6.206068 2.683988 0.029420 C 6.502370 5.459419 2.599257 0.023520 C 6.415395 4.215805 2.008630 -0.165091 C 5.231609 3.752450 1.527655 0.007793 C 4.101221 4.513504 1.597434 -0.163979 C 4.102153 5.776325 2.175600 0.042208 C 7.903500 5.956385 3.169947 0.097420 C 8.369655 4.981660 4.301359 -0.481949 C 8.889963 6.086028 2.031059 -0.484008 C 2.860662 6.602200 2.285253 0.092835 C 2.079726 6.626208 0.969426 -0.480099 C 1.982648 6.078826 3.431617 -0.478402 C 5.211194 2.326375 0.917092 0.603004 C 4.258270 19.597730 7.715531 -0.112973 C 3.901560 21.602398 8.657544 -0.115535 C 3.876516 20.687694 9.661859 -0.098287 C 4.264198 21.458350 6.177907 0.028930 C 3.148361 21.655216 5.417818 0.037043 C 3.334152 22.202598 4.154325 -0.154310 C 4.600477 22.502698 3.673350 0.002041 C 5.697665 22.327440 4.470821 -0.163827 C 5.613913 21.796863 5.756743 0.040670 C 1.777466 21.261485 5.908761 0.082834 C 1.352563 19.869021 5.295705 -0.480274 C 0.702241 22.351448 5.594757 -0.486387 C 6.791466 21.616803 6.599072 0.098397 C 7.531490 22.949247 6.855758 -0.483524 C 7.698867 20.570054 6.055795 -0.479452 C 4.797595 23.090894 2.305189 0.604667 C 4.166349 18.210068 9.776495 0.029418 C 3.007533 17.463419 9.861226 0.023519 C 3.094508 16.219805 10.451853 -0.165092 C 4.278294 15.756450 10.932828 0.007795 C 5.408682 16.517504 10.863049 -0.163978 C 5.407750 17.780325 10.284883 0.042206 C 1.606403 17.960385 9.290536 0.097420 C 1.140248 16.985660 8.159124 -0.481949 C 0.619940 18.090028 10.429424 -0.484008 C 6.649241 18.606200 10.175230 0.092835 C 7.430177 18.630208 11.491057 -0.480100 C 7.527255 18.082826 9.028866 -0.478402 C 4.298709 14.330375 11.543391 0.603003 C 3.284173 16.414270 20.176014 -0.112973 C 2.927463 14.409602 21.118027 -0.115536 C 2.902419 15.324306 22.122342 -0.098289 C 3.290101 14.553650 18.638390 0.028928 C 2.174264 14.356784 17.878301 0.037041 C 2.360055 13.809402 16.614808 -0.154311 C 3.626380 13.509302 16.133833 0.002044 C 4.723568 13.684560 16.931304 -0.163828 C 4.639816 14.215137 18.217226 0.040666 C 0.803369 14.750515 18.369244 0.082835 C 0.378466 16.142979 17.756188 -0.480274 C -0.271856 13.660552 18.055240 -0.486388 C 5.817369 14.395197 19.059555 0.098399 C 6.557393 13.062753 19.316241 -0.483527 C 6.724770 15.441946 18.516278 -0.479453 C 3.823498 12.921106 14.765672 0.604668 C 3.192252 17.801932 22.236978 0.029420 C 2.033436 18.548581 22.321709 0.023520 C 2.120411 19.792195 22.912336 -0.165093 C 3.304197 20.255550 23.393311 0.007793 C 4.434585 19.494496 23.323532 -0.163977 C 4.433653 18.231675 22.745366 0.042207 C 0.632306 18.051615 21.751019 0.097421 C 0.166151 19.026340 20.619607 -0.481950 C -0.354157 17.921972 22.889907 -0.484008 C 5.675144 17.405800 22.635713 0.092835 C 6.456080 17.381792 23.951540 -0.480100 C 6.553158 17.929174 21.489349 -0.478402 C 3.324612 21.681625 24.003874 0.603003 C 4.277536 4.410270 17.205435 -0.112973 C 4.634246 2.405602 16.263422 -0.115535 C 4.659290 3.320306 15.259107 -0.098288 C 4.271608 2.549650 18.743059 0.028930 C 5.387445 2.352784 19.503148 0.037042 C 5.201654 1.805402 20.766641 -0.154308 C 3.935329 1.505302 21.247616 0.002040 C 2.838141 1.680560 20.450145 -0.163829 C 2.921893 2.211137 19.164223 0.040670 C 6.758340 2.746515 19.012205 0.082834 C 7.183243 4.138979 19.625261 -0.480274 C 7.833565 1.656552 19.326209 -0.486386 C 1.744340 2.391197 18.321894 0.098397 C 1.004316 1.058753 18.065208 -0.483524 C 0.836939 3.437946 18.865171 -0.479453 C 3.738211 0.917106 22.615777 0.604668 C 4.369457 5.797932 15.144471 0.029418 C 5.528273 6.544581 15.059740 0.023519 C 5.441298 7.788195 14.469113 -0.165093 C 4.257512 8.251550 13.988138 0.007796 C 3.127124 7.490496 14.057917 -0.163978 C 3.128056 6.227675 14.636083 0.042206 C 6.929403 6.047615 15.630430 0.097420 C 7.395558 7.022340 16.761842 -0.481949 C 7.915866 5.917972 14.491542 -0.484008 C 1.886565 5.401800 14.745736 0.092835 C 1.105629 5.377792 13.429909 -0.480100 C 1.008551 5.925174 15.892100 -0.478402 C 4.237097 9.677625 13.377575 0.603004 N 5.382898 8.892563 4.956780 0.051858 N 5.403086 7.483294 3.384267 0.035010 N 4.127005 20.896563 7.503703 0.051856 N 4.106817 19.487294 9.076216 0.035012 N 3.152908 15.115437 19.964186 0.051857 N 3.132720 16.524706 21.536699 0.035010 N 4.408801 3.111437 17.417263 0.051856 N 4.428989 4.520706 15.844750 0.035012 Cl 4.399180 4.894751 7.508936 -0.509353 Cl 5.110723 16.898751 4.951547 -0.509351 Cl 4.136626 19.113249 17.412030 -0.509351 Cl 3.425083 7.109249 19.969419 -0.509350 O 5.742984 11.382673 10.797756 -0.522901 O 3.516033 11.223740 10.558266 -0.545700 O 6.289228 1.732897 0.819651 -0.529926 O 4.075481 1.891110 0.572185 -0.530216 O 3.766919 23.386673 1.662727 -0.522896 O 5.993870 23.227740 1.902217 -0.545688 O 3.220675 13.736897 11.640832 -0.529936 O 5.434422 13.895110 11.888298 -0.530222 O 2.792822 12.625327 14.123210 -0.522903 O 5.019773 12.784260 14.362700 -0.545698 O 2.246578 22.275103 24.101315 -0.529930 O 4.460325 22.116890 24.348781 -0.530213 O 4.768887 0.621327 23.258239 -0.522893 O 2.541936 0.780260 23.018749 -0.545692 O 5.315131 10.271103 13.280134 -0.529935 O 3.101384 10.112890 13.032668 -0.530223 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 5.562105 12.093310 12.624712 0.857593 50.892044 0.75195031E+03 0.19004943E+05 12.005781 9.483228 1.008620 2.256599 0.996092 39.880856 96.256162 0.540349 0.448492 -1.114370 0.142877 0.006017 0.026600 0.145457 -0.011305 -0.022821 -0.001432 -0.172632 0.165021 -0.117586 0.058034 0.059552 15.877910 7.927806 -0.596407 -1.809977 19.738427 -0.056766 19.967499 0.640114 2 Cu 4.852278 6.278332 6.000470 0.181810 105.840033 0.24047531E+04 0.82227800E+05 19.945695 17.609843 0.518573 1.909873 0.999938 60.146270 175.390127 0.370413 0.483584 -1.080936 -0.030331 -0.114129 0.108984 0.160695 -0.021347 0.016508 0.087468 0.007883 -0.040146 -0.099573 0.016734 0.082840 20.176626 14.258664 2.931232 -2.959758 23.260499 -7.884880 23.010716 0.000013 3 Cu 1.999604 0.089310 24.756737 0.857603 50.890597 0.75192834E+03 0.19004222E+05 12.005463 9.483016 1.008692 2.256623 0.996093 39.880799 96.255154 0.540362 0.448485 -1.114376 -0.142872 0.006017 -0.026599 0.145452 0.011306 -0.022818 0.001432 -0.172618 0.165007 -0.117576 0.058029 0.059547 15.877434 7.927618 0.596384 -1.809914 19.737807 0.056760 19.966878 0.640080 4 Cu 4.657625 18.282332 6.460013 0.181811 105.840011 0.24047529E+04 0.82227786E+05 19.945689 17.609840 0.518576 1.909874 0.999938 60.146271 175.390104 0.370413 0.483584 -1.080936 0.030332 -0.114132 -0.108981 0.160695 0.021347 0.016507 -0.087468 0.007882 -0.040142 -0.099574 0.016733 0.082841 20.176619 14.258663 -2.931230 -2.959758 23.260488 7.884874 23.010707 0.000009 5 Cu 2.973701 11.914690 12.296254 0.857598 50.891652 0.75194332E+03 0.19004717E+05 12.005706 9.483171 1.008645 2.256607 0.996092 39.880767 96.255734 0.540352 0.448491 -1.114371 -0.142876 -0.006017 -0.026600 0.145456 -0.011306 -0.022823 -0.001432 -0.172645 0.165033 -0.117595 0.058039 0.059556 15.877806 7.927758 -0.596403 -1.809964 19.738296 -0.056766 19.967364 -0.640121 6 Cu 3.683528 17.729668 18.920496 0.181811 105.839989 0.24047524E+04 0.82227775E+05 19.945698 17.609847 0.518570 1.909872 0.999938 60.146240 175.390069 0.370413 0.483584 -1.080935 0.030331 0.114129 -0.108983 0.160694 -0.021347 0.016508 0.087469 0.007881 -0.040144 -0.099574 0.016733 0.082841 20.176628 14.258666 2.931231 -2.959758 23.260505 -7.884878 23.010712 -0.000032 7 Cu 6.536202 23.918690 0.164229 0.857562 50.894422 0.75199107E+03 0.19006259E+05 12.006225 9.483550 1.008537 2.256566 0.996092 39.881424 96.258726 0.540333 0.448498 -1.114365 0.142879 -0.006017 0.026600 0.145458 0.011307 -0.022826 0.001432 -0.172657 0.165044 -0.117603 0.058043 0.059561 15.878542 7.928083 0.596434 -1.810055 19.739220 0.056759 19.968324 -0.640063 8 Cu 3.878181 5.725668 18.460953 0.181812 105.839881 0.24047492E+04 0.82227636E+05 19.945689 17.609838 0.518570 1.909873 0.999938 60.146190 175.389909 0.370413 0.483584 -1.080935 -0.030332 0.114130 0.108980 0.160693 0.021347 0.016507 -0.087468 0.007883 -0.040143 -0.099573 0.016733 0.082840 20.176620 14.258663 -2.931229 -2.959758 23.260490 7.884874 23.010706 -0.000033 9 H 5.722562 10.537111 3.723192 0.140060 1.190759 0.84642950E+01 0.82648168E+02 1.746862 1.625590 -0.803566 2.512987 0.999693 3.088864 8.091676 0.535798 1.170746 -0.739159 0.006192 0.049403 -0.009078 0.050610 0.006282 -0.005818 -0.004880 -0.047284 0.033704 -0.030718 0.008800 0.021919 1.793125 1.418692 0.135114 -0.020041 2.499424 -0.097822 1.461259 0.000006 10 H 5.782003 8.851750 1.876549 0.141537 1.174450 0.83055126E+01 0.80592980E+02 1.720969 1.602565 -0.809483 2.513715 0.999623 3.054173 7.936629 0.544351 1.159568 -0.742053 0.008198 0.012767 -0.047314 0.049687 0.005499 -0.005880 -0.005725 -0.038518 0.049148 -0.028793 0.007468 0.021325 1.763508 1.410789 0.038705 -0.171850 1.468976 -0.191552 2.410760 0.000007 11 H 6.932820 10.369055 8.854419 0.121447 1.170870 0.87619135E+01 0.87119405E+02 1.762993 1.674618 -1.112473 2.348797 0.997036 3.461772 9.439251 0.513247 1.200228 -0.727639 0.028741 0.007110 0.023262 0.037653 -0.000704 0.007754 0.004866 0.015029 0.005301 -0.011210 -0.001385 0.012595 1.809554 2.097467 0.076084 0.203749 1.436702 0.229105 1.894493 0.000254 12 H 2.958750 10.570722 8.326095 0.124269 1.142182 0.86251466E+01 0.85727988E+02 1.757867 1.679903 -1.179438 2.321113 0.995888 3.492630 9.633172 0.502246 1.226968 -0.721067 -0.032257 0.009516 0.014462 0.036609 -0.004015 -0.002667 0.004760 0.020492 -0.009308 -0.011634 -0.001706 0.013339 1.800270 2.105444 -0.172386 -0.133467 1.479507 0.231732 1.815860 -0.000250 13 H 7.683314 9.151850 5.557375 0.052151 1.388921 0.11728331E+02 0.12582155E+03 2.000521 1.952600 -0.934724 2.389212 0.995652 3.990351 11.416691 0.468345 1.219051 -0.722575 0.003551 -0.006165 -0.039093 0.039735 0.000540 -0.003299 0.003106 -0.000545 0.013581 -0.004992 -0.001695 0.006688 2.035780 1.926922 0.051060 0.142949 1.674381 0.278557 2.506039 -0.000033 14 H 7.374677 7.276825 7.212128 0.141482 1.302911 0.10628014E+02 0.11211137E+03 1.966077 1.897346 -1.399854 2.198726 0.996527 3.887677 11.313118 0.457127 1.270200 -0.709653 -0.013195 -0.006890 0.004725 0.015618 -0.000628 -0.001286 -0.005770 -0.001176 -0.008756 -0.006974 0.001121 0.005853 1.982543 2.369768 0.483409 0.026117 1.983743 0.058856 1.594119 -0.000000 15 H 8.839381 7.452083 6.594088 0.151318 0.998588 0.72505169E+01 0.68686498E+02 1.593475 1.526935 -0.747013 2.525949 0.999899 3.163097 8.389869 0.536167 1.205878 -0.727549 0.008356 -0.005237 -0.011017 0.014786 -0.004471 -0.005017 -0.001181 -0.004223 0.011160 -0.008745 0.002362 0.006382 1.635587 1.852304 -0.267154 -0.349078 1.492268 0.279849 1.562188 -0.000002 16 H 8.520000 8.001866 8.064425 0.156597 1.029683 0.76539773E+01 0.72745121E+02 1.568301 1.525430 -0.769279 2.521006 0.999868 3.040303 7.810540 0.565277 1.140062 -0.745455 0.003389 0.006897 0.012616 0.014772 -0.000118 0.002073 0.001448 -0.010036 0.002212 -0.006050 0.000893 0.005157 1.580822 1.482586 0.038253 0.291845 1.330847 0.110950 1.929032 -0.000002 17 H 8.749551 10.601933 7.810231 0.151702 1.077985 0.81562539E+01 0.78877017E+02 1.618861 1.574466 -0.963739 2.422222 0.999119 3.173322 8.263184 0.555699 1.139743 -0.744405 -0.006774 0.000882 0.015817 0.017229 0.003288 -0.003171 0.001977 -0.002523 0.015142 -0.007185 0.000994 0.006191 1.632937 1.555530 0.020767 -0.122747 1.395636 0.248833 1.947645 -0.000012 18 H 9.699979 9.989729 6.676327 0.149304 0.990303 0.67738914E+01 0.63632839E+02 1.624103 1.498680 -1.048976 2.385101 0.997350 3.383002 9.189195 0.524387 1.243400 -0.715834 0.011059 -0.010057 -0.002836 0.015215 -0.000027 0.000066 0.002674 0.004774 -0.013481 -0.005766 0.001132 0.004634 1.731429 2.556222 -0.265496 -0.235633 1.385639 0.072147 1.252424 -0.000000 19 H 8.647058 11.134910 6.305004 0.149039 1.104311 0.85326472E+01 0.83132758E+02 1.626468 1.597839 -0.879421 2.456931 0.999682 3.136695 8.095920 0.560279 1.122053 -0.750201 -0.007409 0.008642 -0.009511 0.014834 -0.000082 0.004591 -0.002528 -0.000420 0.002764 -0.005086 -0.000415 0.005501 1.616340 1.477918 -0.035677 0.036078 1.875868 -0.309545 1.495235 0.000002 20 H 3.042554 9.283894 4.974225 0.051616 1.288422 0.10436263E+02 0.10929681E+03 1.937435 1.866980 -0.966413 2.381656 0.994460 3.989793 11.468100 0.466958 1.252466 -0.714053 0.005783 -0.017199 -0.036779 0.041012 0.000426 0.000772 0.006846 -0.002395 0.017142 -0.005749 -0.004110 0.009859 1.996347 1.918336 -0.179366 -0.314753 1.764285 0.427415 2.306420 0.000045 21 H 2.580006 11.569455 5.151164 0.149049 1.131797 0.86790301E+01 0.85172909E+02 1.674080 1.627935 -0.896524 2.451080 0.999465 3.173885 8.302067 0.545057 1.145076 -0.744179 0.013336 0.006140 -0.005910 0.015827 0.000119 -0.003391 -0.001448 0.004015 -0.009994 -0.005064 -0.000062 0.005126 1.675140 1.690007 0.292045 -0.221661 1.815640 -0.276985 1.519772 0.000003 22 H 1.193158 10.779592 5.041511 0.147552 1.086577 0.79692220E+01 0.76201973E+02 1.592913 1.528518 -0.914059 2.441551 0.999388 3.109001 7.906606 0.582639 1.099402 -0.755289 -0.008587 -0.007587 -0.007793 0.013857 -0.000216 0.005103 0.003935 -0.005019 -0.005141 -0.007622 0.001261 0.006361 1.623462 2.001130 0.082210 0.372822 1.355377 0.035102 1.513880 0.000006 23 H 1.690378 11.329375 6.459514 0.151920 1.069506 0.81594242E+01 0.79166085E+02 1.631627 1.592680 -0.894490 2.459542 0.999242 3.192960 8.414668 0.541499 1.165813 -0.737864 -0.000516 0.001236 0.016940 0.016993 -0.003394 -0.001412 -0.000042 -0.007474 0.017911 -0.008159 0.002010 0.006149 1.640644 1.538978 -0.136305 -0.164303 1.538980 0.283402 1.843974 0.000004 24 H 0.968490 8.573257 5.903777 0.142887 1.053038 0.75868094E+01 0.72821460E+02 1.659663 1.565509 -0.852516 2.468866 0.999393 3.292892 8.843036 0.526772 1.211388 -0.725424 -0.007547 0.004443 -0.010607 0.013755 0.002414 0.003880 -0.005039 0.003603 0.004083 -0.007947 0.002089 0.005858 1.734923 2.374485 0.047769 0.342244 1.368147 0.078803 1.462139 0.000002 25 H 2.236361 7.687362 6.314973 0.143262 1.211556 0.96572636E+01 0.99757030E+02 1.900568 1.829510 -1.367185 2.221618 0.996014 3.804849 11.063531 0.456215 1.299711 -0.703494 0.007958 -0.012795 -0.001506 0.015143 0.003509 -0.002324 -0.002110 -0.006536 -0.006907 -0.004679 -0.002177 0.006856 1.920902 1.821980 -0.392152 -0.099224 2.377511 0.249234 1.563216 -0.000000 26 H 1.631311 8.748515 7.349193 0.151813 1.102798 0.85477128E+01 0.84419810E+02 1.716242 1.671691 -0.841952 2.484209 0.999535 3.247372 8.809378 0.505846 1.226009 -0.724174 0.004402 0.006457 0.015748 0.017580 0.004104 -0.001188 0.001006 -0.009591 0.016354 -0.009184 0.003455 0.005728 1.729699 1.618586 0.021213 -0.151021 1.429982 0.210575 2.140528 0.000005 27 H 7.193521 3.675625 1.938851 0.126569 1.178709 0.88514256E+01 0.88373728E+02 1.783651 1.693242 -1.194547 2.315250 0.995774 3.472975 9.538785 0.505057 1.214664 -0.724315 0.029450 -0.021757 -0.002596 0.036707 -0.007959 0.002569 0.004095 0.011669 -0.034554 -0.013894 -0.001742 0.015635 1.831241 2.072366 -0.256658 0.015950 1.939701 0.222733 1.481654 -0.000190 28 H 3.290360 4.170190 1.241064 0.126037 1.155303 0.86755475E+01 0.86188617E+02 1.760336 1.677252 -1.114120 2.354447 0.996520 3.448029 9.448355 0.507016 1.215993 -0.724080 -0.030733 -0.014676 -0.014427 0.036987 0.002762 0.006161 0.006271 0.012077 -0.020052 -0.011866 -0.001086 0.012952 1.801506 2.086423 0.103501 0.260490 1.774649 0.247106 1.543446 0.000267 29 H 7.773584 6.861486 3.571174 0.052388 1.275734 0.10384381E+02 0.10835684E+03 1.905960 1.849227 -0.807458 2.450650 0.996810 3.928996 11.184421 0.475334 1.234898 -0.718307 0.002641 0.038194 0.018843 0.042672 0.000715 -0.000203 0.007606 -0.009215 -0.003579 -0.006382 -0.003892 0.010273 1.954134 1.804296 -0.207128 -0.102895 2.259185 0.467279 1.798922 0.000038 30 H 8.015304 4.083761 4.126912 0.153049 1.098374 0.83140327E+01 0.81085307E+02 1.663254 1.608726 -0.966437 2.418813 0.999300 3.225908 8.537206 0.538012 1.167303 -0.737267 -0.010012 -0.012097 -0.006227 0.016892 0.004240 0.002309 -0.000089 -0.008528 0.003355 -0.007145 0.001536 0.005609 1.685956 1.526138 0.304724 0.152031 2.105922 0.167000 1.425810 0.000011 31 H 9.348546 4.948049 4.318803 0.151399 1.003167 0.71422089E+01 0.66849202E+02 1.544176 1.471963 -0.826706 2.486937 0.999782 3.084611 7.914971 0.575241 1.137607 -0.744380 0.012969 0.002501 -0.004104 0.013831 0.000174 0.000542 -0.003916 0.006420 0.000220 -0.005861 0.002488 0.003373 1.589879 2.251019 -0.003999 0.013748 1.249896 -0.013422 1.268722 0.000004 32 H 8.037003 5.300966 5.163624 0.147037 1.190021 0.92550089E+01 0.93585436E+02 1.810352 1.740136 -1.152011 2.326591 0.997584 3.515207 9.766211 0.493689 1.226933 -0.721366 -0.005822 0.006505 0.013383 0.015978 -0.003473 0.000592 -0.000802 -0.008208 0.018982 -0.008546 0.002002 0.006544 1.831088 1.568764 -0.140446 -0.266583 1.649389 0.397298 2.275110 0.000002 33 H 8.639391 6.847082 1.467845 0.145057 1.158409 0.91220078E+01 0.90550745E+02 1.692745 1.663070 -0.941250 2.424509 0.999398 3.227523 8.463188 0.542678 1.137004 -0.746240 -0.008879 0.010235 -0.003572 0.014013 -0.003878 -0.000656 -0.001255 -0.001029 -0.001443 -0.004151 -0.000060 0.004211 1.676654 1.563265 -0.138592 0.064237 1.789192 -0.351986 1.677505 0.000004 34 H 9.788305 6.230076 2.394905 0.142757 1.038524 0.71764076E+01 0.68219310E+02 1.660172 1.529751 -1.086480 2.359540 0.997475 3.417798 9.261348 0.526914 1.222830 -0.720665 0.010839 0.000984 0.010536 0.015148 0.001486 -0.000839 0.002549 0.006965 0.001534 -0.005273 0.001696 0.003576 1.770545 2.652132 0.191884 0.276856 1.254143 0.041729 1.405359 0.000004 35 H 8.880477 5.264954 1.495258 0.152294 1.100549 0.84281363E+01 0.82318081E+02 1.656148 1.613071 -0.934833 2.437199 0.999285 3.197880 8.415440 0.541671 1.157729 -0.740228 -0.006858 -0.015584 -0.002675 0.017235 0.002981 -0.001215 0.000761 -0.011176 0.003008 -0.007066 0.001192 0.005874 1.669318 1.548547 0.091866 -0.028569 1.831255 0.396715 1.628150 0.000008 36 H 3.129926 7.540913 2.502065 0.053338 1.387897 0.11563912E+02 0.12338430E+03 1.989554 1.931058 -0.829283 2.440770 0.996864 3.914483 11.099616 0.474716 1.209253 -0.725421 0.003443 0.039199 0.009098 0.040388 -0.001701 -0.002269 0.002422 -0.009125 0.002588 -0.005847 -0.000182 0.006029 2.028505 1.913576 0.273564 0.168705 2.402619 0.346089 1.769321 -0.000034 37 H 1.592015 5.783527 0.864758 0.148708 1.103196 0.84712110E+01 0.82808116E+02 1.653159 1.612332 -0.903045 2.453007 0.999030 3.218778 8.461896 0.544483 1.150786 -0.741666 -0.004667 -0.015230 0.003696 0.016353 0.002777 0.003823 -0.001110 -0.008694 0.002064 -0.007450 0.002636 0.004814 1.664605 1.756294 0.306502 0.080310 1.797836 0.105837 1.439685 -0.000002 38 H 1.444664 7.372857 0.979394 0.147999 1.061723 0.77422883E+01 0.73348961E+02 1.556814 1.497680 -0.820981 2.485734 0.999713 3.054596 7.680796 0.595088 1.086426 -0.759086 -0.006391 0.012708 0.004757 0.014999 -0.003237 0.001705 0.004501 -0.005677 0.004624 -0.006709 0.000236 0.006473 1.579021 1.762188 -0.406518 0.032943 1.650989 -0.043877 1.323886 0.000005 39 H 2.703259 6.736645 0.221797 0.151090 1.113100 0.83863409E+01 0.81486671E+02 1.643517 1.589225 -0.940479 2.432073 0.999323 3.150694 8.164148 0.558165 1.129352 -0.747773 0.014784 0.000821 -0.008259 0.016955 0.003419 -0.001944 0.001197 0.007702 0.003023 -0.006124 0.000974 0.005151 1.657568 1.689478 0.021762 -0.367386 1.328019 -0.093486 1.955207 0.000001 40 H 1.657161 5.183327 3.209820 0.151337 1.136626 0.88622158E+01 0.88245961E+02 1.745079 1.697297 -0.871355 2.469738 0.999323 3.276200 8.899596 0.504602 1.219003 -0.725822 0.000768 -0.015084 -0.006991 0.016643 0.002223 -0.002799 0.002265 -0.012370 0.005048 -0.008415 0.001934 0.006481 1.762979 1.752188 0.288022 0.042339 2.054389 0.224115 1.482359 -0.000000 41 H 2.510509 6.040413 4.256501 0.137854 1.217661 0.97027697E+01 0.10057996E+03 1.917689 1.841032 -1.380611 2.207336 0.996287 3.916666 11.496205 0.451058 1.309961 -0.700474 0.009611 -0.001596 0.010649 0.014433 0.000996 -0.003139 -0.003386 -0.001236 0.005203 -0.003819 -0.001833 0.005653 1.944798 1.997009 0.046903 0.489075 1.527586 0.155063 2.309797 0.000002 42 H 1.219961 6.681426 3.558714 0.145236 1.028175 0.74756251E+01 0.71615443E+02 1.648159 1.567266 -0.754652 2.519205 0.999755 3.257865 8.790734 0.518893 1.232165 -0.721080 -0.006692 0.013453 -0.000434 0.015032 -0.004504 -0.003948 -0.003052 -0.005891 -0.005753 -0.008268 0.001822 0.006446 1.710017 2.187641 -0.373905 -0.121045 1.544311 0.163697 1.398101 -0.000002 43 H 3.787341 22.541111 8.737291 0.140060 1.190754 0.84642460E+01 0.82647542E+02 1.746854 1.625583 -0.803563 2.512988 0.999693 3.088859 8.091647 0.535800 1.170743 -0.739160 -0.006192 0.049403 0.009078 0.050610 -0.006282 -0.005818 0.004881 -0.047284 0.033704 -0.030718 0.008800 0.021919 1.793116 1.418686 -0.135113 -0.020041 2.499410 0.097821 1.461253 0.000010 44 H 3.727900 20.855750 10.583934 0.141538 1.174452 0.83055310E+01 0.80593217E+02 1.720972 1.602568 -0.809483 2.513715 0.999623 3.054174 7.936639 0.544350 1.159569 -0.742053 -0.008198 0.012767 0.047313 0.049687 -0.005499 -0.005880 0.005725 -0.038517 0.049147 -0.028793 0.007468 0.021325 1.763512 1.410791 -0.038706 -0.171850 1.468979 0.191553 2.410765 0.000004 45 H 2.577083 22.373055 3.606064 0.121448 1.170872 0.87619276E+01 0.87119514E+02 1.762989 1.674614 -1.112474 2.348796 0.997036 3.461771 9.439223 0.513250 1.200221 -0.727641 -0.028741 0.007110 -0.023262 0.037652 0.000704 0.007755 -0.004866 0.015029 0.005302 -0.011210 -0.001385 0.012595 1.809549 2.097461 -0.076083 0.203749 1.436699 -0.229104 1.894488 0.000259 46 H 6.551153 22.574722 4.134388 0.124267 1.142180 0.86251256E+01 0.85727735E+02 1.757866 1.679903 -1.179438 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-0.000005 273 O 5.742984 11.382673 10.797756 -0.522901 30.849429 0.46387831E+03 0.10752887E+05 7.830460 6.621057 0.405429 2.176379 0.999139 27.057284 69.953152 0.745595 0.354390 -1.142110 -0.012488 -0.005054 -0.013830 0.019307 0.017261 0.044061 -0.016640 -0.069855 -0.009595 -0.070111 0.027493 0.042617 9.241869 6.980215 0.713057 1.380646 7.201451 3.589064 13.543940 0.054640 274 O 3.516033 11.223740 10.558266 -0.545700 33.281462 0.50343768E+03 0.11899988E+05 8.242274 6.894920 0.392689 2.163076 0.999106 27.572046 71.764072 0.731748 0.354115 -1.143399 0.017705 -0.006682 -0.012863 0.022882 -0.019966 -0.049777 -0.030694 -0.027168 -0.079872 -0.077687 0.035993 0.041695 9.863354 8.536605 -1.486862 -3.595176 7.192239 3.260237 13.861217 -0.052802 275 O 6.289228 1.732897 0.819651 -0.529926 32.152046 0.48037992E+03 0.11239103E+05 8.067187 6.754835 0.348324 2.154564 0.999152 27.269340 70.951882 0.734993 0.356185 -1.140063 -0.014446 0.015530 0.001731 0.021280 -0.042083 -0.028972 -0.032997 -0.010334 0.112758 -0.077697 0.022792 0.054904 9.595909 7.445904 -2.572649 -0.982816 14.083411 3.478844 7.258413 -0.046605 276 O 4.075481 1.891110 0.572185 -0.530216 30.802025 0.47167307E+03 0.10973602E+05 7.793602 6.663505 0.415756 2.176006 0.999258 27.222516 70.391367 0.745766 0.353017 -1.143804 0.014547 0.010678 0.003300 0.018344 0.048323 0.013628 -0.014432 0.007562 0.087635 -0.067164 0.033234 0.033930 9.067630 7.523888 2.116713 1.267342 12.377889 3.359570 7.301114 0.058070 277 O 3.766919 23.386673 1.662727 -0.522896 30.849068 0.46387231E+03 0.10752707E+05 7.830371 6.620994 0.405435 2.176380 0.999139 27.057257 69.952822 0.745603 0.354388 -1.142112 0.012489 -0.005055 0.013834 0.019310 -0.017261 0.044062 0.016641 -0.069855 -0.009601 -0.070112 0.027493 0.042619 9.241747 6.980148 -0.713052 1.380637 7.201363 -3.588996 13.543730 0.054650 278 O 5.993870 23.227740 1.902217 -0.545688 33.281127 0.50343069E+03 0.11899779E+05 8.242216 6.894866 0.392700 2.163082 0.999106 27.571867 71.763431 0.731751 0.354114 -1.143400 -0.017701 -0.006681 0.012861 0.022878 0.019966 -0.049778 0.030693 -0.027164 -0.079874 -0.077688 0.035994 0.041694 9.863287 8.536548 1.486856 -3.595161 7.192187 -3.260217 13.861125 -0.052780 279 O 3.220675 13.736897 11.640832 -0.529936 32.152372 0.48038655E+03 0.11239299E+05 8.067246 6.754888 0.348317 2.154559 0.999152 27.269512 70.952508 0.734989 0.356186 -1.140062 0.014449 0.015533 -0.001732 0.021284 0.042082 -0.028972 0.032997 -0.010336 0.112762 -0.077696 0.022790 0.054906 9.595980 7.445956 2.572657 -0.982821 14.083515 -3.478872 7.258470 -0.046627 280 O 5.434422 13.895110 11.888298 -0.530222 30.802298 0.47167760E+03 0.10973739E+05 7.793669 6.663553 0.415752 2.176004 0.999258 27.222530 70.391599 0.745760 0.353019 -1.143802 -0.014545 0.010675 -0.003299 0.018341 -0.048323 0.013628 0.014430 0.007560 0.087631 -0.067163 0.033232 0.033931 9.067724 7.523944 -2.116738 1.267355 12.378047 -3.359623 7.301181 0.058061 281 O 2.792822 12.625327 14.123210 -0.522903 30.849497 0.46387961E+03 0.10752925E+05 7.830474 6.621069 0.405427 2.176377 0.999139 27.057315 69.953274 0.745594 0.354391 -1.142109 0.012488 0.005053 0.013830 0.019307 0.017261 0.044061 -0.016640 -0.069856 -0.009596 -0.070111 0.027493 0.042618 9.241886 6.980226 0.713058 1.380646 7.201465 3.589072 13.543967 -0.054667 282 O 5.019773 12.784260 14.362700 -0.545698 33.281368 0.50343592E+03 0.11899935E+05 8.242254 6.894904 0.392692 2.163077 0.999106 27.572015 71.763929 0.731749 0.354114 -1.143400 -0.017705 0.006682 0.012864 0.022882 -0.019966 -0.049777 -0.030693 -0.027166 -0.079873 -0.077688 0.035993 0.041694 9.863327 8.536587 -1.486859 -3.595167 7.192220 3.260226 13.861175 0.052782 283 O 2.246578 22.275103 24.101315 -0.529930 32.152039 0.48038117E+03 0.11239137E+05 8.067167 6.754833 0.348321 2.154561 0.999152 27.269469 70.952171 0.734995 0.356184 -1.140064 0.014450 -0.015536 -0.001733 0.021288 -0.042082 -0.028972 -0.032998 -0.010334 0.112765 -0.077697 0.022790 0.054907 9.595868 7.445895 -2.572627 -0.982807 14.083319 3.478807 7.258390 0.046613 284 O 4.460325 22.116890 24.348781 -0.530213 30.802086 0.47167307E+03 0.10973606E+05 7.793633 6.663518 0.415754 2.176007 0.999258 27.222405 70.391170 0.745762 0.353018 -1.143802 -0.014543 -0.010672 -0.003297 0.018337 0.048324 0.013629 -0.014430 0.007561 0.087629 -0.067164 0.033231 0.033932 9.067683 7.523907 2.116734 1.267352 12.377995 3.359611 7.301148 -0.058061 285 O 4.768887 0.621327 23.258239 -0.522893 30.849250 0.46387441E+03 0.10752773E+05 7.830431 6.621029 0.405431 2.176382 0.999139 27.057165 69.952760 0.745597 0.354390 -1.142110 -0.012486 0.005052 -0.013827 0.019303 -0.017262 0.044062 0.016639 -0.069854 -0.009595 -0.070111 0.027495 0.042616 9.241839 6.980187 -0.713056 1.380646 7.201423 -3.589058 13.543907 -0.054640 286 O 2.541936 0.780260 23.018749 -0.545692 33.281195 0.50343339E+03 0.11899858E+05 8.242214 6.894880 0.392694 2.163078 0.999106 27.572004 71.763801 0.731752 0.354114 -1.143400 0.017707 0.006683 -0.012867 0.022886 0.019966 -0.049777 0.030695 -0.027168 -0.079875 -0.077688 0.035992 0.041696 9.863267 8.536549 1.486845 -3.595134 7.192181 -3.260193 13.861071 0.052789 287 O 5.315131 10.271103 13.280134 -0.529935 32.152301 0.48038521E+03 0.11239259E+05 8.067232 6.754876 0.348320 2.154560 0.999152 27.269482 70.952383 0.734990 0.356186 -1.140062 -0.014448 -0.015533 0.001732 0.021285 0.042082 -0.028972 0.032997 -0.010336 0.112760 -0.077696 0.022791 0.054905 9.595961 7.445945 2.572654 -0.982819 14.083484 -3.478863 7.258456 0.046605 288 O 3.101384 10.112890 13.032668 -0.530223 30.802396 0.47167946E+03 0.10973794E+05 7.793690 6.663570 0.415749 2.176002 0.999258 27.222565 70.391754 0.745758 0.353019 -1.143801 0.014546 -0.010675 0.003299 0.018341 -0.048322 0.013628 0.014430 0.007559 0.087632 -0.067162 0.033233 0.033930 9.067750 7.523961 -2.116743 1.267358 12.378086 -3.359636 7.301203 -0.058088 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000085 The total net atomic charge of the unit cell is 0.000001 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= 522784 The rms potential error without charges in kcal/mol is= 7.81039 The rms potential error with partial charges in kcal/mol is= 1.03891 The RRMSE value at monopole order= 0.13302 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.03071 The RRMSE value at monopole order with cloud penetration is= 0.13197 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.53760 The RRMSE value at dipole order= 0.06883 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.52610 The RRMSE value at dipole order with cloud penetration= 0.06736 ****************************************************** 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.