108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.644400 0.000000 0.000000 }, { -0.236167 7.896869 0.000000 }, { 0.000000 0.000000 24.942000 }] Cu 4.116091 1.945631 17.176807 0.824273 Cu 0.688613 5.650289 19.136750 0.797327 Cu 2.292142 5.951238 4.705807 0.824559 Cu 5.719620 2.246580 6.665749 0.797022 H 3.964991 3.256669 14.476337 0.098879 H 5.304685 3.539377 12.595710 0.126022 H 1.585924 1.491719 14.521232 0.128820 H 0.219341 1.352734 16.356964 0.109201 H 0.730360 3.127950 11.378540 0.117043 H 2.541332 1.426964 12.588227 0.118220 H 4.681516 1.092927 11.391011 0.122363 H 5.988596 1.310880 9.532832 0.095411 H 3.013152 2.891044 7.510036 0.100987 H 1.609393 2.817603 9.393157 0.134827 H 0.482853 4.761022 15.611198 0.072493 H 1.099528 6.935820 15.224597 0.135228 H 2.413613 6.030839 15.209632 0.147875 H 3.806439 2.515153 20.751744 0.075299 H 5.575630 1.033700 21.188229 0.140195 H 4.256883 0.206108 20.844029 0.138197 H 5.837819 4.975027 17.534226 0.299323 H 2.571732 2.432236 19.230282 0.298942 H 6.057306 6.522814 17.384574 0.303244 H 2.797183 0.892346 18.980862 0.306376 H 2.443242 4.640200 2.005337 0.098897 H 1.103548 4.357492 0.124710 0.126082 H 4.822309 6.405150 2.050232 0.128830 H 6.188892 6.544135 3.885964 0.109210 H 5.677873 4.768919 23.849540 0.117088 H 3.866901 6.469905 0.117227 0.118218 H 1.726717 6.803942 23.862011 0.122341 H 0.419637 6.585989 22.003832 0.095426 H 3.395081 5.005825 19.981036 0.101045 H 4.798840 5.079266 21.864157 0.134840 H 5.925380 3.135847 3.140198 0.072417 H 5.308705 0.961049 2.753597 0.135244 H 3.994620 1.866030 2.738632 0.147903 H 2.601794 5.381716 8.280744 0.075391 H 0.832603 6.863169 8.717229 0.140324 H 2.151350 7.690761 8.373029 0.138262 H 0.570414 2.921842 5.063226 0.299315 H 3.836501 5.464633 6.759282 0.299007 H 0.350927 1.374055 4.913574 0.303237 H 3.611050 7.004523 6.509862 0.306442 C 4.842308 2.892623 14.473843 0.091036 C 5.632825 3.053719 13.343970 -0.208950 C 0.251969 2.505677 13.314040 0.146402 C 0.710506 1.858923 14.488808 -0.177715 C 6.536421 1.766530 15.568796 0.093306 C 1.059013 2.580697 12.081905 -0.132198 C 2.202115 1.949737 11.872392 -0.138897 C 2.996529 1.980535 10.637763 0.151328 C 4.317912 1.498036 10.612821 -0.203756 C 5.084904 1.601485 9.492925 0.083907 C 3.357375 2.534105 8.318157 0.101604 C 2.501381 2.496200 9.450524 -0.187691 C 1.869156 4.240619 17.105224 0.579274 C 0.918155 5.246680 16.369435 0.091481 C 1.706868 6.401202 15.795769 -0.385705 C 2.367006 7.344878 16.805920 0.680479 C 5.265845 3.082938 19.414853 0.594744 C 4.266266 2.091881 19.971059 0.050549 C 4.950833 0.796794 20.457428 -0.381675 C 5.713783 0.013425 19.422335 0.674675 C 1.565925 5.004246 2.002843 0.091073 C 0.775408 4.843150 0.872970 -0.208925 C 6.156264 5.391192 0.843040 0.146439 C 5.697727 6.037946 2.017808 -0.177705 C -0.128188 6.130339 3.097796 0.093353 C 5.349220 5.316172 24.552905 -0.132207 C 4.206118 5.947132 24.343392 -0.138820 C 3.411704 5.916334 23.108763 0.151310 C 2.090321 6.398833 23.083821 -0.203766 C 1.323329 6.295384 21.963925 0.083956 C 3.050858 5.362764 20.789157 0.101697 C 3.906852 5.400669 21.921524 -0.187622 C 4.539077 3.656250 4.634224 0.579273 C 5.490078 2.650189 3.898435 0.091489 C 4.701365 1.495667 3.324769 -0.385710 C 4.041227 0.551991 4.334920 0.680474 C 1.142388 4.813931 6.943853 0.594737 C 2.141967 5.804988 7.500059 0.050545 C 1.457400 7.100075 7.986428 -0.381732 C 0.930617 -0.013425 6.951335 0.674667 N 5.273033 2.242711 15.556325 -0.192715 N 4.616237 2.098198 8.330628 -0.203934 N -0.142636 5.658107 17.319725 -0.613911 N 3.244073 1.768109 18.950932 -0.603309 N 1.135200 5.654158 3.085325 -0.192723 N 1.791996 5.798671 20.801628 -0.203864 N -0.093531 2.238762 4.848725 -0.614080 N 3.164160 6.128760 6.479932 -0.603275 O 2.624644 3.551222 16.404852 -0.570798 O 1.807525 4.212980 18.382503 -0.541704 O 3.228196 0.432748 16.228762 -0.619167 O 2.282425 7.129293 17.990665 -0.565796 O 5.179688 3.297732 18.155282 -0.562871 O 6.032691 3.657830 20.154882 -0.570467 O 5.752179 0.351411 18.233101 -0.573759 O 6.049930 6.880542 19.922921 -0.594907 O 3.783589 4.345647 3.933852 -0.570631 O 4.600708 3.683889 5.911503 -0.541774 O 3.180037 7.464121 3.757762 -0.619172 O 4.125808 0.767576 5.519665 -0.565697 O 1.228545 4.599137 5.684282 -0.562872 O 0.375542 4.239039 7.683882 -0.570171 O 0.656054 7.545458 5.762101 -0.573861 O 0.358303 1.016327 7.451921 -0.594906 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 4.116091 1.945631 17.176807 0.824273 58.072084 0.11101513E+04 0.30639514E+05 12.674868 11.316751 1.258064 2.332579 0.994061 40.660125 99.455743 0.512996 0.432606 -1.135066 -0.019787 0.001008 0.000775 0.019827 0.044038 0.037471 0.033370 -0.033975 0.043097 -0.057429 -0.020548 0.077977 13.953577 13.609734 2.455803 -0.623045 14.262305 1.135246 13.988692 0.762078 2 Cu 0.688613 5.650289 19.136750 0.797327 59.494752 0.11304066E+04 0.31392533E+05 12.928569 11.460222 1.162975 2.293585 0.994411 41.314073 101.926219 0.506211 0.435695 -1.131148 -0.012452 -0.016685 0.001674 0.020887 -0.061325 -0.042885 0.031916 0.013780 -0.022725 -0.058732 -0.034836 0.093568 14.282338 14.528836 -2.351851 0.686360 13.898797 2.552446 14.419380 -0.783228 3 Cu 2.292142 5.951238 4.705807 0.824559 58.058911 0.11098271E+04 0.30628058E+05 12.672573 11.314763 1.258824 2.332852 0.994068 40.655837 99.438271 0.513068 0.432580 -1.135093 0.019682 -0.000927 0.000786 0.019719 0.043868 -0.037501 -0.033299 -0.033951 0.042939 -0.057299 -0.020533 0.077832 13.951004 13.607204 2.455425 0.622907 14.259797 -1.135113 13.986010 0.765343 4 Cu 5.719620 2.246580 6.665749 0.797022 59.511515 0.11308065E+04 0.31406754E+05 12.931383 11.462580 1.162358 2.293326 0.994408 41.319713 101.948784 0.506132 0.435720 -1.131120 0.012435 0.016669 0.001629 0.020860 -0.061308 0.042879 -0.031889 0.013808 -0.022602 -0.058739 -0.034793 0.093531 14.285526 14.532088 -2.352478 -0.686843 13.901595 -2.553096 14.422894 0.737389 5 H 3.964991 3.256669 14.476337 0.098879 1.217393 0.86982783E+01 0.87197339E+02 1.875857 1.715201 -1.151059 2.321522 0.996066 3.688538 10.434328 0.481735 1.268317 -0.710526 -0.044121 0.018189 -0.000130 0.047724 -0.006204 0.003538 -0.011751 0.008283 -0.001618 -0.014405 0.000072 0.014333 1.954786 2.641682 -0.394446 -0.137928 1.582953 0.074685 1.639724 0.000417 6 H 5.304685 3.539377 12.595710 0.126022 1.193090 0.88748175E+01 0.88186261E+02 1.768847 1.676222 -1.025605 2.396588 0.997565 3.336776 8.982385 0.519194 1.187230 -0.732425 -0.011986 0.021206 -0.027326 0.036607 -0.010108 -0.003277 -0.013107 0.010233 0.007532 -0.020106 0.006524 0.013581 1.797224 1.649005 -0.143921 0.262106 1.567864 -0.285505 2.174803 0.000365 7 H 1.585924 1.491719 14.521232 0.128820 1.014084 0.74334741E+01 0.72847739E+02 1.760620 1.664780 -1.365719 2.236646 0.992900 3.831733 11.314859 0.447022 1.398148 -0.681999 0.034758 -0.009924 0.003893 0.036356 -0.004714 -0.004816 -0.002257 0.015094 0.007399 -0.011094 0.001106 0.009988 1.797516 2.181360 -0.299159 -0.000375 1.558610 -0.082739 1.652579 0.000378 8 H 0.219341 1.352734 16.356964 0.109201 0.979049 0.69318589E+01 0.66632298E+02 1.716588 1.604575 -1.194224 2.318564 0.994680 3.698538 10.751383 0.457477 1.392841 -0.683912 0.023052 -0.017937 0.040952 0.050301 -0.006603 0.008623 -0.005332 0.009351 0.011615 -0.010105 -0.005092 0.015197 1.774140 1.550866 -0.156084 0.200486 1.652770 -0.426584 2.118784 0.000477 9 H 0.730360 3.127950 11.378540 0.117043 1.161585 0.88958194E+01 0.89246742E+02 1.796553 1.720123 -1.008869 2.402546 0.997250 3.508268 9.772510 0.489481 1.247280 -0.716964 -0.007403 0.022162 -0.028154 0.036587 -0.007635 -0.003257 -0.007958 -0.002468 0.009153 -0.013070 0.002984 0.010087 1.826310 1.678551 -0.148255 0.064756 1.582162 -0.289831 2.218218 0.000086 10 H 2.541332 1.426964 12.588227 0.118220 1.121342 0.84692344E+01 0.84143221E+02 1.770228 1.689798 -1.007572 2.403822 0.997281 3.508946 9.808003 0.487612 1.264319 -0.712722 0.008610 -0.019581 0.028928 0.035978 -0.008106 -0.002633 -0.007748 -0.000710 0.009386 -0.013082 0.003107 0.009974 1.804995 1.665116 -0.140759 0.071531 1.530509 -0.291166 2.219359 0.000072 11 H 4.681516 1.092927 11.391011 0.122363 1.216791 0.90527672E+01 0.90548903E+02 1.799836 1.697841 -1.052821 2.379740 0.997078 3.409127 9.256363 0.512815 1.194109 -0.730181 0.013542 -0.019764 0.029012 0.037626 -0.009119 -0.002409 -0.013159 0.013446 0.010757 -0.020191 0.006746 0.013445 1.837137 1.707063 -0.122727 0.315492 1.504227 -0.240599 2.300120 0.000273 12 H 5.988596 1.310880 9.532832 0.095411 1.199958 0.85928165E+01 0.86064165E+02 1.873826 1.716218 -1.110204 2.340227 0.996190 3.722388 10.600226 0.475750 1.285408 -0.706619 0.046044 -0.014370 0.004472 0.048441 -0.006816 0.006055 -0.011511 0.014472 -0.006050 -0.015913 -0.001050 0.016963 1.950830 2.705323 -0.317722 -0.090709 1.499098 0.070528 1.648070 0.000335 13 H 3.013152 2.891044 7.510036 0.100987 1.008190 0.72304528E+01 0.70288833E+02 1.749998 1.637740 -1.246729 2.285381 0.994060 3.819620 11.191789 0.452929 1.391091 -0.683644 -0.021945 0.015475 -0.043724 0.051312 -0.004953 0.009748 -0.004217 0.009888 0.019268 -0.010213 -0.005594 0.015807 1.811089 1.608619 -0.173682 0.231400 1.671446 -0.390212 2.153202 0.000330 14 H 1.609393 2.817603 9.393157 0.134827 1.021379 0.75630775E+01 0.74548834E+02 1.780488 1.688504 -1.408037 2.220910 0.992629 3.841251 11.430906 0.439569 1.413633 -0.679120 -0.036060 0.008644 -0.002814 0.037188 -0.003152 -0.002841 -0.000578 0.022675 0.008127 -0.013181 0.001891 0.011290 1.815853 2.224820 -0.237468 0.032383 1.528632 -0.076984 1.694107 0.000366 15 H 0.482853 4.761022 15.611198 0.072493 1.218017 0.97397860E+01 0.10072695E+03 1.898785 1.828921 -1.150290 2.311493 0.992760 3.967092 11.505881 0.459873 1.287869 -0.705783 -0.025183 -0.016855 -0.032140 0.044173 0.004241 -0.001005 0.003408 0.005908 0.002926 -0.007157 0.002304 0.004854 1.938506 1.764620 0.320612 0.313532 2.019176 0.473144 2.031721 -0.002142 16 H 1.099528 6.935820 15.224597 0.135228 1.128075 0.88594027E+01 0.88877991E+02 1.770494 1.721503 -0.979864 2.406905 0.997635 3.517517 9.829734 0.486714 1.254418 -0.715235 -0.018602 0.010742 -0.008465 0.023089 0.001709 0.003572 -0.002761 0.005947 -0.008016 -0.006363 0.000510 0.005852 1.784771 1.724053 -0.293985 0.285542 1.941288 -0.326977 1.688974 -0.000170 17 H 2.413613 6.030839 15.209632 0.147875 1.136248 0.90877149E+01 0.91123993E+02 1.735539 1.710838 -1.068958 2.371071 0.997763 3.392370 9.268030 0.505748 1.207798 -0.727002 0.021154 -0.010739 -0.010454 0.025925 -0.000271 -0.007595 0.003123 0.012196 -0.004414 -0.008311 -0.003228 0.011539 1.726213 1.826783 -0.216230 -0.292758 1.698239 0.172934 1.653618 -0.000186 18 H 3.806439 2.515153 20.751744 0.075299 1.323557 0.10979054E+02 0.11566035E+03 1.935524 1.889712 -0.911663 2.421073 0.996620 3.767596 10.623188 0.476682 1.219712 -0.723695 -0.024586 0.013175 0.034355 0.044253 -0.002042 -0.001179 0.001990 0.014458 0.014934 -0.010218 0.003676 0.006542 1.950322 1.780972 -0.253808 -0.281922 2.015138 0.371618 2.054857 0.001138 19 H 5.575630 1.033700 21.188229 0.140195 1.186870 0.97489494E+01 0.99554779E+02 1.793883 1.778723 -1.032121 2.383915 0.997739 3.469246 9.586585 0.492847 1.216998 -0.725122 0.017545 0.008535 0.015454 0.024890 -0.002952 0.006678 0.003080 0.010295 0.006535 -0.009389 -0.000476 0.009865 1.774254 1.806127 0.060679 0.340956 1.658970 0.091932 1.857665 0.000375 20 H 4.256883 0.206108 20.844029 0.138197 1.034638 0.80692766E+01 0.80273087E+02 1.759680 1.711245 -1.221749 2.297909 0.994325 3.756502 10.976274 0.452428 1.360884 -0.690425 -0.021136 -0.011623 0.003837 0.024425 0.001396 -0.003468 0.000184 0.008382 -0.016898 -0.006576 -0.001501 0.008077 1.782473 1.848075 0.378821 -0.237012 1.934719 -0.304376 1.564624 0.000253 21 H 5.837819 4.975027 17.534226 0.299323 0.681912 0.46357213E+01 0.41020119E+02 1.450395 1.389336 -1.324372 2.320727 0.997087 3.169030 9.367526 0.443300 1.561453 -0.652929 -0.021508 -0.013136 0.002788 0.025356 -0.007471 -0.009916 0.008780 0.014480 -0.020186 -0.014626 -0.005224 0.019850 1.493674 1.549815 0.382355 -0.154001 1.710973 -0.141380 1.220234 0.000057 22 H 2.571732 2.432236 19.230282 0.298942 0.674040 0.46950348E+01 0.41364407E+02 1.409013 1.376864 -1.192442 2.399120 0.998453 2.947546 8.482532 0.459139 1.514169 -0.662943 -0.017506 0.019109 0.017370 0.031199 0.003438 -0.002596 0.010433 0.013872 -0.004644 -0.015344 0.006821 0.008524 1.432281 1.530238 -0.314856 0.035941 1.596033 0.036643 1.170573 0.001588 23 H 6.057306 6.522814 17.384574 0.303244 0.697706 0.47516467E+01 0.42091929E+02 1.442375 1.384441 -1.259241 2.347063 0.998727 3.101750 9.022670 0.457104 1.512641 -0.661486 -0.016162 0.017646 0.001719 0.023990 0.002478 -0.012714 -0.008059 0.014657 -0.013446 -0.015488 -0.003283 0.018771 1.476793 1.359873 -0.287533 -0.082018 1.870299 0.111654 1.200206 -0.001177 24 H 2.797183 0.892346 18.980862 0.306376 0.665541 0.45279134E+01 0.39742823E+02 1.419854 1.369584 -1.241020 2.372236 0.997982 3.038643 8.881151 0.449195 1.553496 -0.655216 -0.015188 -0.018197 -0.000641 0.023711 -0.001791 0.005086 -0.007574 0.017926 -0.015533 -0.013567 -0.000204 0.013771 1.453174 1.339520 0.273257 0.081821 1.831968 0.122938 1.188034 0.001157 25 H 2.443242 4.640200 2.005337 0.098897 1.217320 0.86976366E+01 0.87189367E+02 1.875792 1.715146 -1.150874 2.321615 0.996068 3.688400 10.433872 0.481739 1.268330 -0.710523 0.044125 -0.018195 -0.000135 0.047730 -0.006211 -0.003538 0.011752 0.008289 -0.001637 -0.014409 0.000071 0.014338 1.954716 2.641575 -0.394426 0.137915 1.582905 -0.074680 1.639667 0.000763 26 H 1.103548 4.357492 0.124710 0.126082 1.192919 0.88732528E+01 0.88167180E+02 1.768710 1.676100 -1.025520 2.396659 0.997566 3.336502 8.981585 0.519199 1.187266 -0.732416 0.011984 -0.021209 -0.027335 0.036615 -0.010109 0.003277 0.013110 0.010229 0.007535 -0.020107 0.006523 0.013584 1.797083 1.648880 -0.143902 -0.262073 1.567753 0.285471 2.174615 0.000366 27 H 4.822309 6.405150 2.050232 0.128830 1.014108 0.74336880E+01 0.72850270E+02 1.760633 1.664792 -1.365742 2.236631 0.992900 3.831778 11.314980 0.447026 1.398127 -0.682002 -0.034755 0.009925 0.003889 0.036353 -0.004716 0.004817 0.002258 0.015089 0.007394 -0.011093 0.001106 0.009987 1.797529 2.181377 -0.299164 0.000376 1.558622 0.082740 1.652589 0.000334 28 H 6.188892 6.544135 3.885964 0.109210 0.979058 0.69319451E+01 0.66633410E+02 1.716603 1.604588 -1.194249 2.318553 0.994680 3.698577 10.751560 0.457473 1.392847 -0.683911 -0.023054 0.017942 0.040953 0.050304 -0.006606 -0.008623 0.005332 0.009349 0.011607 -0.010105 -0.005093 0.015198 1.774155 1.550878 -0.156087 -0.200488 1.652788 0.426590 2.118800 0.000472 29 H 5.677873 4.768919 23.849540 0.117088 1.161522 0.88952609E+01 0.89240399E+02 1.796546 1.720115 -1.008937 2.402544 0.997250 3.508165 9.772419 0.489458 1.247348 -0.716949 0.007402 -0.022165 -0.028161 0.036594 -0.007636 0.003258 0.007956 -0.002471 0.009145 -0.013070 0.002985 0.010085 1.826305 1.678540 -0.148255 -0.064759 1.582160 0.289837 2.218215 0.000071 30 H 3.866901 6.469905 0.117227 0.118218 1.121396 0.84697115E+01 0.84148859E+02 1.770253 1.689819 -1.007524 2.403829 0.997281 3.509026 9.808169 0.487622 1.264279 -0.712730 -0.008611 0.019586 0.028920 0.035974 -0.008105 0.002633 0.007747 -0.000712 0.009386 -0.013080 0.003106 0.009974 1.805021 1.665134 -0.140765 -0.071538 1.530530 0.291179 2.219398 -0.000004 31 H 1.726717 6.803942 23.862011 0.122341 1.216899 0.90537563E+01 0.90561065E+02 1.799919 1.697914 -1.052813 2.379720 0.997078 3.409308 9.256902 0.512814 1.194081 -0.730187 -0.013541 0.019770 0.029001 0.037620 -0.009119 0.002409 0.013155 0.013450 0.010754 -0.020188 0.006747 0.013441 1.837223 1.707142 -0.122738 -0.315517 1.504288 0.240616 2.300239 -0.000283 32 H 0.419637 6.585989 22.003832 0.095426 1.199888 0.85921889E+01 0.86056399E+02 1.873766 1.716165 -1.110117 2.340274 0.996191 3.722259 10.599804 0.475753 1.285422 -0.706616 -0.046042 0.014379 0.004465 0.048442 -0.006814 -0.006057 0.011509 0.014470 -0.006065 -0.015910 -0.001052 0.016962 1.950767 2.705233 -0.317712 0.090707 1.499056 -0.070526 1.648011 -0.000365 33 H 3.395081 5.005825 19.981036 0.101045 1.008061 0.72293107E+01 0.70275117E+02 1.749870 1.637627 -1.246734 2.285409 0.994062 3.819297 11.190718 0.452936 1.391120 -0.683639 0.021951 -0.015482 -0.043726 0.051317 -0.004954 -0.009752 0.004216 0.009874 0.019260 -0.010207 -0.005601 0.015807 1.810953 1.608500 -0.173664 -0.231379 1.671333 0.390173 2.153027 -0.000468 34 H 4.798840 5.079266 21.864157 0.134840 1.021363 0.75629596E+01 0.74547866E+02 1.780513 1.688526 -1.408113 2.220880 0.992629 3.841309 11.431337 0.439550 1.413692 -0.679108 0.036057 -0.008647 -0.002822 0.037187 -0.003145 0.002843 0.000579 0.022674 0.008135 -0.013180 0.001892 0.011288 1.815880 2.224855 -0.237480 -0.032392 1.528658 0.076990 1.694126 -0.000194 35 H 5.925380 3.135847 3.140198 0.072417 1.218230 0.97418391E+01 0.10075267E+03 1.898932 1.829053 -1.150085 2.311535 0.992760 3.967481 11.506961 0.459883 1.287783 -0.705801 0.025189 0.016836 -0.032139 0.044168 0.004251 0.001016 -0.003404 0.005940 0.002941 -0.007175 0.002313 0.004861 1.938661 1.764748 0.320652 -0.313568 2.019347 -0.473207 2.031888 0.002664 36 H 5.308705 0.961049 2.753597 0.135244 1.128180 0.88604869E+01 0.88891701E+02 1.770599 1.721602 -0.979967 2.406845 0.997633 3.517728 9.830521 0.486702 1.254410 -0.715236 0.018603 -0.010739 -0.008461 0.023086 0.001704 -0.003572 0.002758 0.005933 -0.008004 -0.006356 0.000511 0.005845 1.784879 1.724149 -0.294006 -0.285567 1.941410 0.327008 1.689077 -0.000038 37 H 3.994620 1.866030 2.738632 0.147903 1.136163 0.90868631E+01 0.91113523E+02 1.735466 1.710769 -1.068593 2.371243 0.997765 3.392260 9.267700 0.505752 1.207813 -0.726998 -0.021142 0.010747 -0.010447 0.025916 -0.000272 0.007590 -0.003129 0.012168 -0.004417 -0.008309 -0.003216 0.011525 1.726141 1.826711 -0.216217 0.292737 1.698166 -0.172920 1.653546 0.000027 38 H 2.601794 5.381716 8.280744 0.075391 1.323183 0.10974990E+02 0.11560615E+03 1.935110 1.889323 -0.911303 2.421271 0.996625 3.766941 10.620610 0.476749 1.219662 -0.723707 0.024590 -0.013162 0.034370 0.044263 -0.002042 0.001171 -0.001987 0.014495 0.014953 -0.010238 0.003695 0.006543 1.949898 1.780600 -0.253722 0.281826 2.014692 -0.371495 2.054403 0.001762 39 H 0.832603 6.863169 8.717229 0.140324 1.186406 0.97439548E+01 0.99490553E+02 1.793375 1.778234 -1.031656 2.384178 0.997743 3.468449 9.583596 0.492930 1.216953 -0.725132 -0.017542 -0.008524 0.015460 0.024888 -0.002952 -0.006681 -0.003084 0.010284 0.006546 -0.009391 -0.000474 0.009865 1.773751 1.805612 0.060657 -0.340799 1.658517 -0.091892 1.857123 0.000061 40 H 2.151350 7.690761 8.373029 0.138262 1.034517 0.80681237E+01 0.80258931E+02 1.759558 1.711135 -1.221854 2.297896 0.994323 3.756234 10.975388 0.452437 1.360903 -0.690421 0.021130 0.011632 0.003843 0.024424 0.001396 0.003463 -0.000184 0.008374 -0.016894 -0.006572 -0.001499 0.008071 1.782345 1.847927 0.378760 0.236991 1.934568 0.304345 1.564538 -0.000026 41 H 0.570414 2.921842 5.063226 0.299315 0.681927 0.46358826E+01 0.41022076E+02 1.450441 1.389379 -1.324451 2.320690 0.997086 3.169157 9.368091 0.443282 1.561495 -0.652922 0.021499 0.013135 0.002809 0.025350 -0.007473 0.009926 -0.008779 0.014479 -0.020195 -0.014628 -0.005230 0.019858 1.493723 1.549859 0.382367 0.154004 1.711039 0.141384 1.220271 0.000338 42 H 3.836501 5.464633 6.759282 0.299007 0.673892 0.46937101E+01 0.41349828E+02 1.408815 1.376678 -1.192233 2.399266 0.998454 2.947098 8.480951 0.459165 1.514187 -0.662941 0.017509 -0.019107 0.017390 0.031210 0.003440 0.002609 -0.010437 0.013876 -0.004624 -0.015352 0.006828 0.008525 1.432075 1.530006 -0.314778 -0.035930 1.595788 -0.036637 1.170430 0.001869 43 H 0.350927 1.374055 4.913574 0.303237 0.697831 0.47527694E+01 0.42104555E+02 1.442559 1.384610 -1.259598 2.346864 0.998726 3.102187 9.024364 0.457072 1.512653 -0.661482 0.016164 -0.017644 0.001733 0.023991 0.002482 0.012723 0.008058 0.014666 -0.013497 -0.015498 -0.003286 0.018784 1.476985 1.360045 -0.287588 0.082034 1.870564 -0.111676 1.200345 0.001094 44 H 3.611050 7.004523 6.509862 0.306442 0.665413 0.45268475E+01 0.39731361E+02 1.419708 1.369453 -1.241006 2.372290 0.997982 3.038315 8.880126 0.449199 1.553566 -0.655205 0.015193 0.018196 -0.000619 0.023713 -0.001794 -0.005080 0.007571 0.017934 -0.015523 -0.013564 -0.000206 0.013770 1.453018 1.339390 0.273206 -0.081805 1.831735 -0.122911 1.187928 0.001179 45 C 4.842308 2.892623 14.473843 0.091036 27.784316 0.34141949E+03 0.75812995E+04 8.079071 6.244457 0.240106 2.094860 0.999720 26.147285 73.850039 0.644048 0.428284 -1.053251 0.032453 -0.021751 0.030733 0.049707 0.003157 0.014693 0.019006 -0.035482 -0.083724 -0.038576 0.000056 0.038520 9.098023 10.451804 -1.506813 -1.904168 5.371357 -1.342824 11.470909 -0.000645 46 C 5.632825 3.053719 13.343970 -0.208950 33.805874 0.44918529E+03 0.10624494E+05 8.975151 7.003729 0.237677 2.039215 0.999810 29.932235 85.719209 0.632352 0.409510 -1.070917 -0.008521 0.002130 0.009095 0.012644 -0.000745 0.008045 -0.018065 -0.026175 0.026012 -0.020610 -0.007036 0.027646 10.081582 11.888461 -1.695054 -2.543377 5.632773 -0.892913 12.723512 0.003151 47 C 0.251969 2.505677 13.314040 0.146402 35.244456 0.39419355E+03 0.89997541E+04 9.447647 6.669226 -0.091685 1.987619 0.999100 25.746651 71.798605 0.634034 0.423129 -1.065090 0.016501 0.002371 -0.010271 0.019580 0.000919 -0.011518 -0.007799 0.012212 0.026131 -0.014052 -0.004824 0.018876 11.704325 12.552433 -1.765989 -4.641221 5.666266 -0.904061 16.894275 -0.002397 48 C 0.710506 1.858923 14.488808 -0.177715 35.012483 0.47823112E+03 0.11559031E+05 9.439298 7.401652 -0.158746 1.925097 0.998213 30.335959 89.553525 0.589891 0.429587 -1.051869 0.005179 0.018627 0.007471 0.020727 0.005373 0.004853 0.018117 0.011116 -0.028513 -0.023794 0.004503 0.019292 10.715751 10.665270 -1.314929 -2.002924 6.271829 -2.142392 15.210155 0.002868 49 C 6.536421 1.766530 15.568796 0.093306 27.264786 0.35244050E+03 0.79233898E+04 8.124308 6.452235 -0.042741 2.009322 0.998288 26.495169 76.392197 0.615056 0.442961 -1.039808 -0.039132 0.031793 -0.005929 0.050767 0.016189 0.034091 0.015716 -0.040078 -0.058721 -0.049341 0.001557 0.047785 9.045370 10.558098 -1.450109 -1.706547 5.848969 -1.724386 10.729041 -0.000275 50 C 1.059013 2.580697 12.081905 -0.132198 38.239551 0.42821296E+03 0.10019984E+05 9.862573 6.874727 0.170570 2.029166 0.999665 29.153017 83.362369 0.632436 0.413888 -1.066806 -0.012869 0.001728 0.020103 0.023932 0.010990 0.015419 -0.003507 -0.022392 0.029755 -0.027230 0.009892 0.017338 12.342954 14.210648 -2.290793 -7.293005 6.049640 0.498329 16.768575 -0.000318 51 C 2.202115 1.949737 11.872392 -0.138897 38.879848 0.43164859E+03 0.10120062E+05 9.969284 6.903599 0.171401 2.028175 0.999698 29.235081 83.664596 0.630959 0.414049 -1.066756 0.012065 -0.000153 -0.021452 0.024613 0.012719 0.017393 -0.007899 -0.020066 0.024793 -0.029891 0.012037 0.017854 12.534648 14.268313 -2.379722 -7.365592 6.042999 0.646295 17.292632 -0.000745 52 C 2.996529 1.980535 10.637763 0.151328 35.207910 0.38692134E+03 0.87901261E+04 9.423142 6.596518 -0.064657 1.998052 0.999076 25.575503 71.077197 0.639287 0.421733 -1.066282 -0.009360 -0.005752 0.018319 0.021361 -0.002270 -0.013137 -0.007483 0.010194 0.015811 -0.015504 -0.002262 0.017765 11.727588 12.700435 -1.684205 -4.417746 5.317541 -0.515103 17.164788 -0.001731 53 C 4.317912 1.498036 10.612821 -0.203756 34.377533 0.44757882E+03 0.10580349E+05 9.082884 6.996035 0.205496 2.029818 0.999737 29.926583 85.766289 0.631844 0.410077 -1.070209 -0.006121 0.000571 -0.005857 0.008491 -0.002795 0.012679 -0.019761 -0.022062 0.028707 -0.022394 -0.008124 0.030518 10.269299 12.351200 -1.632613 -2.425128 5.252434 -0.607017 13.204265 0.002622 54 C 5.084904 1.601485 9.492925 0.083907 28.337148 0.34227021E+03 0.76042354E+04 8.157024 6.230153 0.195245 2.072833 0.999794 26.341721 74.397121 0.648276 0.425265 -1.055211 -0.027073 0.025052 -0.043245 0.056839 0.003077 0.015582 0.008015 -0.035928 -0.098275 -0.039741 0.003759 0.035982 9.230602 10.718118 -1.410106 -1.665855 4.841409 -0.910621 12.132280 0.000199 55 C 3.357375 2.534105 8.318157 0.101604 28.045156 0.36435723E+03 0.82530775E+04 8.286522 6.563785 -0.081043 1.995526 0.998348 26.599276 76.780338 0.609825 0.443417 -1.040372 0.030124 -0.026602 0.015763 0.043170 0.026304 0.032860 0.008743 -0.047157 -0.042379 -0.050493 -0.000083 0.050576 9.279795 10.858764 -1.661036 -1.542119 5.839934 -1.530779 11.140687 -0.000476 56 C 2.501381 2.496200 9.450524 -0.187691 35.815505 0.49293948E+03 0.11990772E+05 9.556473 7.491904 -0.119425 1.934881 0.998196 30.522604 90.040157 0.589699 0.426994 -1.054721 -0.003978 -0.011311 -0.015336 0.019467 0.008102 -0.005870 0.018077 0.001941 -0.033910 -0.025793 0.007928 0.017865 10.909410 10.812159 -1.186178 -1.676117 5.979832 -1.753903 15.936240 0.003017 57 C 1.869156 4.240619 17.105224 0.579274 20.688686 0.26023042E+03 0.54534712E+04 7.003670 5.783491 -0.125108 2.022282 0.998945 22.591081 64.043427 0.606370 0.482007 -1.012417 0.050976 -0.048685 0.047218 0.084843 0.096473 0.000360 -0.008822 -0.001590 -0.181237 -0.070495 -0.056380 0.126875 7.682551 7.121544 -3.378563 -0.904634 8.183179 0.930756 7.742930 -0.003371 58 C 0.918155 5.246680 16.369435 0.091481 25.013867 0.38388305E+03 0.87479115E+04 7.519211 6.543582 -0.214147 1.962742 0.998351 26.062972 73.747397 0.642595 0.418276 -1.063106 -0.065685 0.113562 0.037421 0.136423 0.014143 -0.066261 0.017700 0.032689 -0.010509 -0.069226 -0.005211 0.074438 8.164318 8.175177 0.456520 -0.626323 9.474213 -0.224452 6.843566 -0.000407 59 C 1.706868 6.401202 15.795769 -0.385705 30.366179 0.49871154E+03 0.12139508E+05 8.414386 7.337404 -0.187033 1.914332 0.998380 31.699699 92.867581 0.621567 0.404824 -1.071254 -0.037377 -0.044310 0.044497 0.073077 0.005443 -0.024328 -0.019688 0.037025 -0.047982 -0.037143 -0.003989 0.041132 9.132936 8.018477 2.430765 0.295737 12.164084 -0.125355 7.216245 0.005890 60 C 2.367006 7.344878 16.805920 0.680479 18.946379 0.22869416E+03 0.46461162E+04 6.676390 5.471768 0.049882 2.098858 0.999732 21.235414 59.517007 0.614101 0.490944 -1.006512 0.021454 0.024501 0.012146 0.034758 -0.062157 0.000759 0.006759 0.052950 -0.179332 -0.061385 -0.036126 0.097510 7.352516 5.783609 3.161401 0.226377 9.102107 -0.393025 7.171833 0.000967 61 C 5.265845 3.082938 19.414853 0.594744 19.698612 0.24781050E+03 0.51462229E+04 6.843883 5.692290 -0.193141 2.004209 0.999009 22.449869 64.007695 0.601522 0.490327 -1.004935 0.050993 0.038648 -0.041175 0.076087 -0.088813 -0.017706 0.005522 -0.015408 -0.163316 -0.068682 -0.049181 0.117863 7.439556 6.993466 3.258272 0.698662 8.117832 0.301140 7.207370 0.001980 62 C 4.266266 2.091881 19.971059 0.050549 25.344599 0.38788118E+03 0.88695362E+04 7.580593 6.561591 -0.218071 1.952771 0.998876 26.543846 75.448311 0.643507 0.416247 -1.063489 -0.061317 -0.103316 -0.049032 0.129762 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0.054113 11.586426 11.644824 -6.692352 0.903686 15.444789 -2.127688 7.669664 -0.062541 101 O 3.783589 4.345647 3.933852 -0.570631 39.501427 0.59868204E+03 0.14741762E+05 9.151190 7.567359 0.464647 2.191880 0.997361 27.961375 73.690160 0.693472 0.358694 -1.142518 -0.002555 -0.001187 0.033256 0.033375 0.029441 0.050832 -0.048313 -0.008849 -0.125389 -0.097336 0.045704 0.051633 10.333765 11.254888 -5.240954 2.581945 11.522177 -3.132427 8.224228 0.013144 102 O 4.600708 3.683889 5.911503 -0.541774 35.677837 0.62964593E+03 0.15737304E+05 8.609444 7.823547 0.118811 2.091079 0.995756 27.857354 74.527476 0.672249 0.364538 -1.135280 -0.005008 0.011646 -0.027436 0.030223 0.025907 0.015164 -0.023195 -0.012214 0.100101 -0.051558 0.007954 0.043604 9.049867 7.547432 -2.051086 0.702453 8.623747 -1.181699 10.978422 0.056788 103 O 3.180037 7.464121 3.757762 -0.619172 40.226920 0.59612371E+03 0.14661483E+05 9.224562 7.468521 0.511348 2.186836 0.998804 28.698017 75.560433 0.709742 0.350884 -1.148947 0.004378 0.006812 0.031872 0.032885 0.018547 0.008203 0.023517 -0.042445 -0.165796 -0.060597 -0.000547 0.061144 10.604093 9.747950 5.683308 0.492936 15.054718 1.774035 7.009610 0.056505 104 O 4.125808 0.767576 5.519665 -0.565697 31.659690 0.56061010E+03 0.13578426E+05 7.834024 7.333275 0.483478 2.219380 0.995618 27.167237 70.992654 0.702993 0.359721 -1.141783 -0.019268 -0.004925 -0.012214 0.023338 -0.061632 -0.000713 0.002547 0.024115 -0.000968 -0.062676 -0.000360 0.063036 8.031918 6.277928 1.824132 0.216219 8.116373 1.206952 9.701454 0.000534 105 O 1.228545 4.599137 5.684282 -0.562872 35.657838 0.63701753E+03 0.15956281E+05 8.579122 7.836740 0.183133 2.107002 0.996567 28.020345 74.866301 0.676356 0.361535 -1.138461 -0.007376 -0.003168 0.027480 0.028629 -0.019783 -0.013576 0.001190 -0.015031 0.103983 -0.040004 0.001716 0.038287 9.003562 7.442987 2.397860 -0.421747 8.909375 0.111660 10.658325 0.063002 106 O 0.375542 4.239039 7.683882 -0.570171 32.475347 0.50141276E+03 0.11846024E+05 7.985813 6.906791 0.628643 2.243292 0.997713 27.697983 72.189405 0.726675 0.356770 -1.140704 0.000636 0.002234 -0.040202 0.040269 -0.050238 -0.024372 -0.065855 -0.001976 -0.158649 -0.106536 0.021006 0.085530 8.640970 9.120170 3.611452 -1.872503 9.552183 -2.384460 7.250557 0.014599 107 O 0.656054 7.545458 5.762101 -0.573861 33.167254 0.57688397E+03 0.14048153E+05 8.078631 7.413596 0.556637 2.241661 0.995333 27.295274 71.109701 0.704003 0.357273 -1.145749 -0.002451 0.005669 0.006327 0.008842 0.066429 -0.004884 0.008109 0.014734 0.060495 -0.077801 0.020961 0.056840 8.396643 6.411513 -1.546396 -0.026032 8.666690 2.308637 10.111726 -0.000560 108 O 0.358303 1.016327 7.451921 -0.594906 44.411881 0.64536503E+03 0.16201634E+05 9.919328 7.839520 0.223565 2.108617 0.997021 28.430116 75.794824 0.683200 0.357112 -1.143128 0.009042 -0.004762 -0.025576 0.027542 -0.023313 -0.032105 0.011582 -0.023598 -0.118211 -0.055628 0.001523 0.054105 11.586297 11.644819 -6.692309 -0.903742 15.444408 2.127719 7.669665 0.058587 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 2.000426 The total net atomic charge of the unit cell is 0.000005 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= 15032 The rms potential error without charges in kcal/mol is= 2.75332 The rms potential error with partial charges in kcal/mol is= 0.58024 The RRMSE value at monopole order= 0.21074 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.57489 The RRMSE value at monopole order with cloud penetration is= 0.20880 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.27027 The RRMSE value at dipole order= 0.09816 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.25520 The RRMSE value at dipole order with cloud penetration= 0.09269 ****************************************************** 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.