176 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.048200 0.000000 0.000000 }, { 5.024095 16.248598 0.000000 }, { 5.024095 6.009894 15.096294 }] Cu 8.918777 10.730960 8.135393 0.851414 Cu 11.177613 11.527532 6.960901 0.851796 Cu 6.153513 15.850312 0.587246 0.851556 Cu 13.942877 6.408180 14.509048 0.852076 H 6.737312 14.454114 8.026700 0.111243 H 16.024863 16.638193 8.088594 0.122712 H 9.595019 17.944704 6.962411 0.105729 H 10.338587 15.757063 6.809938 0.120152 H 14.947697 11.502571 8.392030 0.263450 H 5.899294 7.826628 11.023314 0.149941 H 13.569084 9.696463 11.055016 0.132081 H 13.359076 12.803635 10.460222 0.111799 H 14.119724 13.668969 12.466520 0.120731 H 10.501367 13.105892 14.096919 0.104892 H 9.757801 12.155086 12.120814 0.120402 H 15.196892 12.051365 7.582868 0.262421 H 14.197097 13.136420 3.194376 0.149533 H 6.527305 13.857473 4.919882 0.131190 H 13.359078 7.804378 7.069594 0.111243 H 4.071527 5.620299 7.007700 0.122712 H 10.501371 4.313788 8.133883 0.105730 H 9.757803 6.501429 8.286356 0.120152 H 5.148693 10.755921 6.704264 0.263468 H 14.197096 14.431864 4.072980 0.149929 H 6.527306 12.562029 4.041278 0.132075 H 6.737314 9.454857 4.636072 0.111797 H 5.976666 8.589523 2.629774 0.120728 H 9.595023 9.152600 0.999375 0.104896 H 10.338589 10.103406 2.975480 0.120404 H 4.899498 10.207127 7.513426 0.262403 H 5.899293 9.122072 11.901918 0.149545 H 13.569085 8.401019 10.176412 0.131196 H 6.139445 11.164058 7.496820 0.184521 H 7.031725 8.894137 10.843668 0.134298 H 13.427405 9.806405 9.498588 0.137846 H 13.956945 11.094434 7.599474 0.184532 H 13.064665 13.364355 4.252626 0.134290 H 6.668985 12.452087 5.597706 0.137840 H 13.359073 20.584103 12.184219 0.111211 H 14.119722 19.718769 10.177921 0.122677 H 5.477271 4.033248 8.547522 0.105691 H 4.733703 4.984054 10.523627 0.120102 H 15.196888 21.336373 15.061573 0.263523 H 9.172996 14.241424 4.353771 0.149923 H 11.551406 13.520371 2.628265 0.132082 H 16.785509 18.933624 14.617741 0.111785 H 16.024861 16.749545 14.555847 0.120686 H 4.570923 9.433140 0.585736 0.104867 H 5.314489 11.620781 0.738209 0.120341 H 14.947693 21.885167 14.252411 0.262457 H 10.923393 9.312512 11.621127 0.149547 H 8.544985 7.442677 11.589425 0.131211 H 6.737317 1.674389 2.912075 0.111218 H 5.976668 2.539723 4.918373 0.122675 H 14.619119 18.225244 6.548772 0.105696 H 15.362687 17.274438 4.572667 0.120098 H 4.899502 0.922119 0.034721 0.263500 H 10.923394 8.017068 10.742523 0.149937 H 8.544984 8.738121 12.468029 0.132098 H 3.310881 3.324868 0.478553 0.111784 H 4.071529 5.508947 0.540447 0.120699 H 15.525467 12.825352 14.510558 0.104867 H 14.781901 10.637711 14.358085 0.120354 H 5.148697 0.373325 0.843883 0.262481 H 9.172997 12.945980 3.475167 0.149533 H 11.551405 14.815815 3.506869 0.131195 H 8.932845 6.044706 15.044967 0.184589 H 8.040565 14.013489 3.295521 0.134333 H 11.693085 14.925757 1.950441 0.137880 H 11.163545 16.213786 0.051327 0.184564 H 12.055825 8.245003 11.800773 0.134341 H 8.403305 7.332735 13.145853 0.137886 C 8.605272 14.877062 7.394467 -0.014953 C 7.315083 15.156675 7.789084 -0.101711 C 6.865928 16.457186 7.837996 -0.156309 C 7.699929 17.481735 7.530031 0.176688 C 9.013229 17.233151 7.158663 -0.157521 C 9.455350 15.933841 7.079709 -0.088697 C 9.113712 13.461964 7.384654 0.580871 C 11.491115 12.372675 11.087020 -0.014216 C 12.781304 12.842728 11.200846 -0.103170 C 13.230458 13.369193 12.391038 -0.153430 C 12.396457 13.462020 13.456836 0.177677 C 11.083158 13.025043 13.363239 -0.157159 C 10.641037 12.471111 12.185276 -0.088961 C 10.982677 11.840154 9.775907 0.579556 C 11.491118 7.381430 7.701827 -0.014960 C 12.781307 7.101817 7.307210 -0.101730 C 13.230462 5.801306 7.258298 -0.156305 C 12.396461 4.776757 7.566263 0.176673 C 11.083161 5.025341 7.937631 -0.157522 C 10.641040 6.324651 8.016585 -0.088685 C 10.982678 8.796528 7.711640 0.580861 C 8.605275 9.885817 4.009274 -0.014208 C 7.315086 9.415764 3.895448 -0.103153 C 6.865932 8.889299 2.705256 -0.153432 C 7.699933 8.796472 1.639458 0.177669 C 9.013232 9.233449 1.733055 -0.157159 C 9.455353 9.787381 2.911018 -0.088966 C 9.113713 10.418338 5.320387 0.579567 C 6.048007 10.030633 9.167979 0.517192 C 5.405927 10.771915 8.075008 -0.653094 C 6.038963 8.730318 11.085209 -0.375355 C 13.936848 9.339521 10.186979 -0.330387 C 14.048383 12.227859 5.928315 0.517237 C 14.690463 11.486577 7.021286 -0.653090 C 14.057427 13.528174 4.011085 -0.375362 C 6.159542 12.918971 4.909315 -0.330382 C 6.467018 4.766465 11.557421 -0.014987 C 12.781302 20.545010 11.443595 -0.101772 C 13.230457 20.018545 10.253403 -0.156376 C 7.372361 3.677120 9.187605 0.176657 C 6.059061 4.114097 9.281202 -0.157595 C 5.616940 4.668029 10.459165 -0.088711 C 5.958578 5.298986 12.868534 0.580902 C 13.629375 12.500782 0.153680 -0.014141 C 17.363281 18.231063 14.855357 -0.103230 C 16.914127 16.930552 14.806445 -0.153510 C 12.724033 9.896109 0.018116 0.177787 C 3.989132 10.144693 0.389484 -0.157262 C 4.431253 11.444003 0.468438 -0.088974 C 14.137813 13.915880 0.163493 0.579202 C 13.629372 17.492027 3.538873 -0.014975 C 7.315088 1.713482 3.652699 -0.101748 C 6.865933 2.239947 4.842891 -0.156381 C 7.699934 2.332774 5.908689 0.176647 C 14.037329 18.144395 5.815092 -0.157588 C 14.479450 17.590463 4.637129 -0.088734 C 14.137812 16.959506 2.227760 0.580905 C 6.467015 9.757710 14.942614 -0.014149 C 2.733109 4.027429 0.240937 -0.103255 C 3.182263 5.327940 0.289849 -0.153515 C 2.348262 6.352489 -0.018116 0.177778 C 16.107258 12.113799 14.706810 -0.157262 C 15.665137 10.814489 14.627856 -0.088967 C 5.958577 8.342612 14.932801 0.579197 C 9.024283 15.149985 1.619832 0.517261 C 9.666363 15.891267 0.526861 -0.652995 C 9.033327 13.849670 3.537062 -0.375356 C 11.183642 14.458873 2.638832 -0.330390 C 11.072107 7.108507 13.476462 0.517258 C 10.430027 6.367225 14.569433 -0.653001 C 11.063063 8.408822 11.559232 -0.375345 C 8.912748 7.799619 12.457462 -0.330400 N 17.178395 18.799297 7.632384 -0.122079 N 12.966190 14.044443 14.643103 -0.123317 N 2.917995 3.459195 7.463910 -0.122005 N 7.130200 8.214049 0.453191 -0.123229 N 5.355686 9.413239 10.078286 -0.009237 N 14.740704 12.845253 5.018008 -0.009274 N 12.966190 19.343295 8.001338 -0.122163 N 17.178395 14.588441 15.012057 -0.123586 N 7.130200 2.915197 7.094956 -0.122084 N 2.917995 7.670051 0.084237 -0.123505 N 9.716604 14.532591 2.530139 -0.009322 N 10.379786 7.725901 12.566155 -0.009272 O 8.354068 12.593559 7.870151 -0.562941 O 9.841202 11.325714 9.770171 -0.533899 O 11.742321 11.970022 8.789515 -0.562388 O 10.255187 13.266358 6.908819 -0.535115 O 11.742322 9.664933 7.226143 -0.562929 O 10.255188 10.932778 5.326123 -0.533876 O 8.354069 10.288470 6.306779 -0.562392 O 9.841203 8.992134 8.187475 -0.535150 O 7.209578 10.009132 9.199682 -0.501851 O 12.886811 12.249360 5.896612 -0.502161 O 11.742317 21.417716 13.854926 -0.563124 O 5.231088 14.111486 0.639328 -0.533939 O 18.402264 20.794179 14.774290 -0.562535 O 4.817103 5.813426 12.874270 -0.535405 O 8.354073 0.840776 1.241368 -0.563231 O 14.865302 8.147006 14.456966 -0.534050 O 1.694126 1.464313 0.322004 -0.562455 O 15.279287 16.445066 2.222024 -0.535274 O 7.862711 15.128484 1.651535 -0.502006 O 12.233678 7.130008 13.444759 -0.501814 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Cu 8.918777 10.730960 8.135393 0.851414 64.750119 0.10922606E+04 0.30029250E+05 13.653317 11.235460 1.080256 2.273199 0.994285 40.448458 98.807948 0.514045 0.433398 -1.134331 -0.118507 -0.054795 0.079926 0.153084 -0.062086 0.091378 0.036234 -0.214451 0.154416 -0.189314 0.083605 0.105709 16.429699 15.950903 -1.795904 2.645914 16.631352 -0.098518 16.706843 0.666971 2 Cu 11.177613 11.527532 6.960901 0.851796 64.729839 0.10918467E+04 0.30013917E+05 13.648361 11.231621 1.081524 2.273679 0.994290 40.445071 98.781235 0.514269 0.433266 -1.134460 0.118640 0.054800 -0.079934 0.153193 -0.061991 0.091239 0.036182 -0.214324 0.154363 -0.189116 0.083498 0.105618 16.423454 15.945042 -1.794878 2.644423 16.624908 -0.098484 16.700411 -0.636984 3 Cu 6.153513 15.850312 0.587246 0.851556 64.743573 0.10921027E+04 0.30023253E+05 13.651260 11.233712 1.080981 2.273469 0.994287 40.447854 98.797603 0.514159 0.433326 -1.134400 0.118630 -0.053994 0.080471 0.153180 0.061831 -0.091367 0.036566 -0.213217 0.157533 -0.189104 0.083534 0.105570 16.427429 15.947960 1.794045 -2.646882 16.627138 -0.097521 16.707189 -0.631995 4 Cu 13.942877 6.408180 14.509048 0.852076 64.696224 0.10911130E+04 0.29988956E+05 13.644807 11.228639 1.082729 2.274113 0.994298 40.432150 98.744451 0.514279 0.433327 -1.134410 -0.118444 0.053976 -0.080445 0.153015 0.061994 -0.091609 0.036650 -0.213484 0.157667 -0.189466 0.083729 0.105737 16.419427 15.939872 1.793221 -2.645712 16.619221 -0.097302 16.699188 0.671741 5 H 6.737312 14.454114 8.026700 0.111243 1.048164 0.73994729E+01 0.70269761E+02 1.615454 1.521514 -0.847915 2.471097 0.999331 3.259418 8.581889 0.549738 1.173228 -0.734489 -0.023694 -0.026383 0.012947 0.037750 0.006103 -0.009674 -0.004239 0.007351 -0.038708 -0.016630 -0.000616 0.017246 1.660824 1.628286 0.375430 -0.115111 2.029188 -0.132185 1.324997 0.000175 6 H 16.024863 16.638193 8.088594 0.122712 1.273505 0.94404713E+01 0.95638627E+02 1.877712 1.749761 -1.078841 2.372270 0.996789 3.453473 9.506897 0.497132 1.216172 -0.725201 -0.035525 0.001535 0.009231 0.036737 0.004953 -0.007233 -0.004554 0.017179 -0.032881 -0.013910 -0.003832 0.017742 1.913595 2.467353 -0.250095 -0.212911 1.751168 0.030898 1.522265 -0.000077 7 H 9.595019 17.944704 6.962411 0.105729 1.311862 0.97895610E+01 0.10204175E+03 2.007010 1.842402 -1.772069 2.015302 0.991481 4.287305 12.755563 0.451913 1.300280 -0.699464 0.022483 0.014655 -0.006695 0.027660 -0.002010 -0.005240 -0.003674 0.022805 0.017816 -0.015381 0.002789 0.012592 2.077634 2.183368 0.535077 -0.187036 2.492885 -0.067887 1.556650 0.000046 8 H 10.338587 15.757063 6.809938 0.120152 1.116472 0.82821820E+01 0.81486984E+02 1.738129 1.653845 -0.994409 2.411057 0.998191 3.389732 9.301481 0.502674 1.238443 -0.719403 0.039224 -0.005659 -0.009906 0.040850 0.000907 -0.006493 -0.001105 0.015343 -0.032835 -0.012653 -0.002207 0.014861 1.760714 2.174808 -0.178821 -0.265118 1.650331 0.066725 1.457002 -0.000182 9 H 14.947697 11.502571 8.392030 0.263450 0.592791 0.37677912E+01 0.31115244E+02 1.242155 1.187205 -0.978707 2.508827 0.999970 2.660260 7.180829 0.528717 1.402801 -0.682314 -0.021699 0.034795 -0.009715 0.042141 0.001126 -0.004142 0.011343 -0.011955 -0.074708 -0.028223 0.007004 0.021219 1.295327 1.131783 -0.079688 -0.028233 1.178176 -0.146685 1.576021 0.001453 10 H 5.899294 7.826628 11.023314 0.149941 0.822707 0.58191322E+01 0.53161319E+02 1.499944 1.447407 -0.801115 2.518106 0.999733 3.242448 8.977047 0.496609 1.350064 -0.694203 -0.003942 -0.017124 -0.006169 0.018623 -0.000660 0.006577 0.002432 -0.008125 0.019563 -0.010162 0.000549 0.009614 1.526709 1.292858 0.095260 0.036675 2.049718 -0.113258 1.237552 -0.000012 11 H 13.569084 9.696463 11.055016 0.132081 1.076373 0.83720546E+01 0.83201574E+02 1.745313 1.695037 -0.947394 2.417329 0.998477 3.578627 10.108396 0.478905 1.286937 -0.707322 -0.011366 0.001687 0.019905 0.022984 -0.000757 0.000287 0.004426 0.020875 0.017126 -0.014301 0.006674 0.007627 1.775815 1.709958 -0.081575 -0.359500 1.520032 0.199995 2.097456 -0.000014 12 H 13.359076 12.803635 10.460222 0.111799 1.044621 0.73674038E+01 0.69866049E+02 1.609283 1.516211 -0.828997 2.478819 0.999411 3.253562 8.551105 0.551973 1.170136 -0.735218 0.023458 0.002545 -0.029286 0.037609 0.006597 -0.009153 0.002354 0.023749 0.010453 -0.016516 -0.000595 0.017111 1.654240 1.621983 -0.031650 -0.388612 1.326246 0.144970 2.014493 -0.000205 13 H 14.119724 13.668969 12.466520 0.120731 1.271054 0.94130480E+01 0.95230385E+02 1.869654 1.742773 -1.056669 2.380279 0.997042 3.452680 9.478334 0.500355 1.209992 -0.726591 0.036249 0.009371 -0.001932 0.037490 0.005107 -0.007303 -0.000608 0.027647 -0.002941 -0.014288 -0.003742 0.018029 1.905201 2.455194 0.288350 0.152578 1.568773 0.100362 1.691634 0.000045 14 H 10.501367 13.105892 14.096919 0.104892 1.310864 0.97844311E+01 0.10203225E+03 2.011153 1.845917 -1.753986 2.023252 0.991519 4.292488 12.797208 0.449764 1.305930 -0.698313 -0.022788 -0.000902 0.016537 0.028170 0.005506 -0.000104 -0.009538 0.008071 -0.027248 -0.015307 0.002782 0.012525 2.082056 2.188107 -0.024295 -0.568004 1.641072 0.273423 2.416990 -0.000069 15 H 9.757801 12.155086 12.120814 0.120402 1.115802 0.82776674E+01 0.81447763E+02 1.739082 1.654730 -0.999110 2.409674 0.998087 3.389045 9.305974 0.501831 1.240444 -0.718968 -0.039195 -0.011059 -0.001979 0.040773 0.005846 -0.003464 0.002312 0.023573 -0.008032 -0.012763 -0.002200 0.014963 1.761677 2.176033 0.312710 0.068211 1.530093 0.115056 1.578906 0.000155 16 H 15.196892 12.051365 7.582868 0.262421 0.594378 0.37804866E+01 0.31244488E+02 1.244023 1.188913 -0.974734 2.509728 0.999958 2.664560 7.193845 0.528562 1.402116 -0.682438 0.021963 0.003842 0.036102 0.042432 0.003364 -0.002640 0.023166 0.017552 0.013738 -0.028221 0.007010 0.021211 1.297336 1.133518 0.055806 0.063855 1.423149 -0.243778 1.335340 0.001482 17 H 14.197097 13.136420 3.194376 0.149533 0.822432 0.58166562E+01 0.53133239E+02 1.499737 1.447219 -0.803999 2.517088 0.999741 3.242016 8.975496 0.496577 1.350287 -0.694172 0.004137 -0.012530 -0.013687 0.019012 -0.005883 0.003164 -0.000358 -0.014848 -0.000917 -0.010164 0.000342 0.009821 1.526494 1.292705 -0.069301 -0.074933 1.270676 0.196800 2.016100 -0.000019 18 H 6.527305 13.857473 4.919882 0.131190 1.078051 0.83850976E+01 0.83328946E+02 1.743966 1.693796 -0.928552 2.424699 0.998577 3.578771 10.094934 0.480367 1.283056 -0.708151 0.011447 0.019495 -0.005570 0.023284 0.000089 0.000900 -0.003496 0.001540 -0.041686 -0.014524 0.006765 0.007758 1.774403 1.708565 0.363678 -0.057092 2.154065 -0.053017 1.460579 -0.000019 19 H 13.359078 7.804378 7.069594 0.111243 1.048195 0.73997478E+01 0.70272974E+02 1.615476 1.521534 -0.847973 2.471062 0.999331 3.259482 8.582074 0.549739 1.173216 -0.734491 0.023695 0.026380 -0.012948 0.037749 0.006103 -0.009675 -0.004239 0.007354 -0.038702 -0.016629 -0.000618 0.017246 1.660847 1.628308 0.375435 -0.115113 2.029218 -0.132187 1.325014 -0.000206 20 H 4.071527 5.620299 7.007700 0.122712 1.273526 0.94406604E+01 0.95641056E+02 1.877735 1.749780 -1.078856 2.372263 0.996789 3.453500 9.507008 0.497128 1.216174 -0.725200 0.035525 -0.001534 -0.009232 0.036737 0.004953 -0.007233 -0.004555 0.017180 -0.032879 -0.013910 -0.003832 0.017742 1.913619 2.467389 -0.250102 -0.212915 1.751188 0.030899 1.522281 0.000048 21 H 10.501371 4.313788 8.133883 0.105730 1.311823 0.97892023E+01 0.10203713E+03 2.006979 1.842374 -1.772053 2.015314 0.991481 4.287239 12.755333 0.451914 1.300289 -0.699462 -0.022483 -0.014657 0.006694 0.027661 -0.002009 -0.005240 -0.003674 0.022803 0.017811 -0.015380 0.002789 0.012591 2.077601 2.183331 0.535062 -0.187032 2.492843 -0.067887 1.556629 -0.000068 22 H 9.757803 6.501429 8.286356 0.120152 1.116449 0.82819598E+01 0.81484206E+02 1.738104 1.653821 -0.994399 2.411064 0.998192 3.389686 9.301304 0.502679 1.238440 -0.719403 -0.039225 0.005661 0.009904 0.040850 0.000905 -0.006493 -0.001104 0.015343 -0.032840 -0.012655 -0.002206 0.014861 1.760688 2.174775 -0.178817 -0.265113 1.650307 0.066723 1.456982 0.000156 23 H 5.148693 10.755921 6.704264 0.263468 0.592746 0.37674386E+01 0.31111705E+02 1.242113 1.187167 -0.978778 2.508814 0.999970 2.660154 7.180546 0.528713 1.402841 -0.682307 0.021699 -0.034792 0.009707 0.042137 0.001127 -0.004143 0.011344 -0.011954 -0.074700 -0.028222 0.007004 0.021218 1.295282 1.131745 -0.079682 -0.028233 1.178137 -0.146682 1.575962 0.001479 24 H 14.197096 14.431864 4.072980 0.149929 0.822748 0.58195001E+01 0.53165541E+02 1.499991 1.447451 -0.801104 2.518098 0.999733 3.242575 8.977482 0.496602 1.350061 -0.694204 0.003941 0.017122 0.006172 0.018622 -0.000661 0.006577 0.002433 -0.008126 0.019569 -0.010164 0.000548 0.009615 1.526759 1.292898 0.095267 0.036676 2.049791 -0.113266 1.237588 -0.000019 25 H 6.527306 12.562029 4.041278 0.132075 1.076413 0.83724584E+01 0.83206669E+02 1.745361 1.695080 -0.947450 2.417297 0.998477 3.578727 10.108776 0.478897 1.286941 -0.707321 0.011365 -0.001685 -0.019905 0.022983 -0.000757 0.000288 0.004425 0.020874 0.017124 -0.014300 0.006673 0.007627 1.775866 1.710013 -0.081579 -0.359521 1.520070 0.200005 2.097516 -0.000020 26 H 6.737314 9.454857 4.636072 0.111797 1.044591 0.73671410E+01 0.69863001E+02 1.609264 1.516194 -0.828940 2.478853 0.999411 3.253502 8.550940 0.551971 1.170151 -0.735215 -0.023457 -0.002542 0.029288 0.037610 0.006597 -0.009153 0.002355 0.023750 0.010457 -0.016517 -0.000593 0.017110 1.654220 1.621963 -0.031650 -0.388606 1.326231 0.144967 2.014466 0.000175 27 H 5.976666 8.589523 2.629774 0.120728 1.271094 0.94134237E+01 0.95235209E+02 1.869698 1.742811 -1.056701 2.380262 0.997042 3.452741 9.478576 0.500347 1.209997 -0.726590 -0.036249 -0.009370 0.001933 0.037490 0.005107 -0.007304 -0.000609 0.027648 -0.002944 -0.014287 -0.003743 0.018031 1.905246 2.455260 0.288360 0.152584 1.568807 0.100365 1.691672 -0.000083 28 H 9.595023 9.152600 0.999375 0.104896 1.310802 0.97838479E+01 0.10202452E+03 2.011084 1.845858 -1.753948 2.023275 0.991519 4.292354 12.796653 0.449773 1.305924 -0.698315 0.022788 0.000903 -0.016539 0.028171 0.005505 -0.000105 -0.009536 0.008072 -0.027244 -0.015305 0.002781 0.012524 2.081983 2.188027 -0.024295 -0.567973 1.641022 0.273410 2.416900 0.000047 29 H 10.338589 10.103406 2.975480 0.120404 1.115820 0.82778349E+01 0.81449836E+02 1.739099 1.654745 -0.999115 2.409669 0.998087 3.389079 9.306096 0.501829 1.240443 -0.718968 0.039194 0.011060 0.001976 0.040773 0.005846 -0.003465 0.002312 0.023572 -0.008034 -0.012762 -0.002201 0.014964 1.761695 2.176058 0.312714 0.068211 1.530108 0.115058 1.578919 -0.000183 30 H 4.899498 10.207127 7.513426 0.262403 0.594422 0.37808315E+01 0.31247951E+02 1.244064 1.188951 -0.974662 2.509741 0.999958 2.664663 7.194118 0.528567 1.402077 -0.682445 -0.021963 -0.003836 -0.036108 0.042436 0.003363 -0.002638 0.023167 0.017556 0.013745 -0.028222 0.007010 0.021212 1.297380 1.133555 0.055808 0.063860 1.423200 -0.243787 1.335383 0.001456 31 H 5.899293 9.122072 11.901918 0.149545 0.822394 0.58163088E+01 0.53129246E+02 1.499692 1.447176 -0.804011 2.517095 0.999742 3.241895 8.975078 0.496584 1.350289 -0.694172 -0.004138 0.012528 0.013690 0.019013 -0.005884 0.003163 -0.000358 -0.014844 -0.000914 -0.010162 0.000343 0.009820 1.526446 1.292667 -0.069297 -0.074927 1.270641 0.196792 2.016029 -0.000013 32 H 13.569085 8.401019 10.176412 0.131196 1.078002 0.83846062E+01 0.83322742E+02 1.743908 1.693743 -0.928484 2.424738 0.998577 3.578652 10.094479 0.480376 1.283051 -0.708153 -0.011448 -0.019497 0.005568 0.023285 0.000090 0.000900 -0.003496 0.001539 -0.041689 -0.014525 0.006766 0.007758 1.774341 1.708500 0.363654 -0.057087 2.153988 -0.053016 1.460536 -0.000013 33 H 6.139445 11.164058 7.496820 0.184521 0.856709 0.60211694E+01 0.56158792E+02 1.604034 1.511779 -1.670578 2.120212 0.992542 3.592009 10.456573 0.461362 1.423401 -0.676784 -0.007272 0.019902 -0.029058 0.035963 0.001352 -0.002135 0.005401 -0.033092 0.024368 -0.020859 0.004731 0.016128 1.690133 2.234649 0.070149 -0.103441 1.338177 -0.200387 1.497573 0.000906 34 H 7.031725 8.894137 10.843668 0.134298 1.148433 0.87528860E+01 0.87648378E+02 1.781075 1.693180 -1.245102 2.250528 0.998421 3.764391 10.550853 0.497997 1.228249 -0.718161 0.014852 0.008327 -0.012240 0.020970 -0.001158 0.001670 0.001048 0.012341 -0.014373 -0.005736 -0.003119 0.008855 1.846766 2.430630 0.011920 -0.017552 1.459869 -0.238542 1.649799 0.000149 35 H 13.427405 9.806405 9.498588 0.137846 0.888912 0.64242762E+01 0.60770150E+02 1.631084 1.558514 -1.147696 2.339481 0.994385 3.676482 10.705020 0.456679 1.417845 -0.678861 -0.021061 0.009758 -0.014368 0.027299 0.001206 -0.001601 -0.009920 0.023809 -0.008451 -0.017294 0.003569 0.013725 1.674797 1.627897 -0.172604 0.254526 1.550212 -0.371698 1.846281 0.000047 36 H 13.956945 11.094434 7.599474 0.184532 0.856667 0.60208531E+01 0.56155477E+02 1.604028 1.511777 -1.670622 2.120209 0.992540 3.591986 10.456699 0.461343 1.423471 -0.676771 0.007263 -0.019897 0.029051 0.035953 0.001352 -0.002136 0.005402 -0.033079 0.024353 -0.020850 0.004725 0.016125 1.690125 2.234631 0.070144 -0.103434 1.338175 -0.200387 1.497570 0.001092 37 H 13.064665 13.364355 4.252626 0.134290 1.148529 0.87538103E+01 0.87660077E+02 1.781174 1.693268 -1.245170 2.250475 0.998422 3.764638 10.551743 0.497985 1.228246 -0.718160 -0.014850 -0.008326 0.012239 0.020968 -0.001161 0.001675 0.001052 0.012341 -0.014380 -0.005742 -0.003115 0.008858 1.846875 2.430784 0.011920 -0.017551 1.459945 -0.238566 1.649894 0.000108 38 H 6.668985 12.452087 5.597706 0.137840 0.888906 0.64242089E+01 0.60769262E+02 1.631069 1.558500 -1.147631 2.339510 0.994385 3.676447 10.704843 0.456685 1.417834 -0.678864 0.021060 -0.009758 0.014368 0.027298 0.001207 -0.001602 -0.009919 0.023809 -0.008451 -0.017293 0.003568 0.013725 1.674782 1.627884 -0.172603 0.254524 1.550198 -0.371693 1.846263 0.000032 39 H 13.359073 20.584103 12.184219 0.111211 1.048248 0.74002185E+01 0.70278696E+02 1.615546 1.521596 -0.848036 2.471023 0.999330 3.259600 8.582515 0.549720 1.173236 -0.734487 0.023692 -0.002274 0.029301 0.037749 -0.006728 0.009251 0.002308 0.023800 0.010617 -0.016627 -0.000622 0.017248 1.660925 1.628375 0.031914 0.391407 1.330559 0.145987 2.023841 -0.000189 40 H 14.119722 19.718769 10.177921 0.122677 1.273665 0.94419792E+01 0.95657889E+02 1.877878 1.749907 -1.078938 2.372205 0.996787 3.453760 9.507939 0.497107 1.216180 -0.725198 0.035521 -0.009146 0.001992 0.036734 -0.004888 0.007279 -0.000610 0.027090 -0.003153 -0.013913 -0.003831 0.017744 1.913767 2.467583 -0.290347 -0.153624 1.574944 0.101120 1.698775 0.000048 41 H 5.477271 4.033248 8.547522 0.105691 1.312025 0.97910581E+01 0.10206065E+03 2.007116 1.842496 -1.772135 2.015244 0.991481 4.287602 12.756405 0.451921 1.300214 -0.699477 -0.022480 0.000796 -0.016091 0.027657 -0.005615 0.000073 -0.009648 0.007804 -0.027211 -0.015383 0.002787 0.012596 2.077746 2.183483 0.024131 0.566329 1.638162 0.272440 2.411592 -0.000069 42 H 4.733703 4.984054 10.523627 0.120102 1.116540 0.82828050E+01 0.81494747E+02 1.738216 1.653920 -0.994466 2.411021 0.998191 3.389869 9.301988 0.502656 1.238462 -0.719399 -0.039221 0.011296 0.001609 0.040847 -0.005699 0.003243 0.002206 0.023649 -0.007895 -0.012656 -0.002201 0.014857 1.760806 2.174928 -0.312486 -0.068094 1.529384 0.114917 1.578106 0.000144 43 H 15.196888 21.336373 15.061573 0.263523 0.592559 0.37659713E+01 0.31096883E+02 1.241928 1.187002 -0.978900 2.508844 0.999970 2.659651 7.179121 0.528700 1.402998 -0.682281 0.021697 -0.003862 -0.035899 0.042124 -0.003434 0.002582 0.023130 0.017634 0.014093 -0.028219 0.007000 0.021219 1.295080 1.131580 -0.055699 -0.063571 1.420494 -0.243191 1.333166 0.001749 44 H 9.172996 14.241424 4.353771 0.149923 0.822780 0.58197943E+01 0.53168844E+02 1.500022 1.447480 -0.801075 2.518105 0.999733 3.242635 8.977669 0.496601 1.350047 -0.694206 0.003938 0.012072 0.013620 0.018621 0.005866 -0.003048 -0.000197 -0.014740 -0.000268 -0.010165 0.000549 0.009617 1.526789 1.292920 0.069312 0.074941 1.270880 0.196841 2.016566 -0.000001 45 H 11.551406 13.520371 2.628265 0.132082 1.076532 0.83737270E+01 0.83223215E+02 1.745546 1.695251 -0.947766 2.417148 0.998474 3.579071 10.110299 0.478850 1.287006 -0.707306 0.011375 -0.019112 0.005790 0.022982 -0.000018 -0.000808 -0.003313 0.001435 -0.041203 -0.014301 0.006674 0.007627 1.776060 1.710201 -0.364264 0.057193 2.156227 -0.053152 1.461753 -0.000020 46 H 16.785509 18.933624 14.617741 0.111785 1.044643 0.73676664E+01 0.69869821E+02 1.609379 1.516296 -0.829134 2.478772 0.999410 3.253642 8.551657 0.551921 1.170225 -0.735197 -0.023447 0.026277 -0.013192 0.037606 -0.006063 0.009514 -0.004161 0.007375 -0.038705 -0.016520 -0.000591 0.017111 1.654346 1.622074 -0.372778 0.114338 2.020121 -0.131216 1.320842 0.000199 47 H 16.024861 16.749545 14.555847 0.120686 1.271352 0.94158251E+01 0.95265692E+02 1.869954 1.743035 -1.056978 2.380110 0.997040 3.453153 9.480052 0.500314 1.209999 -0.726588 -0.036243 -0.001664 -0.009425 0.037486 -0.004908 0.007446 -0.004692 0.017412 -0.033658 -0.014284 -0.003753 0.018038 1.905513 2.455621 0.248459 0.211512 1.744095 0.030686 1.516823 -0.000081 48 H 4.570923 9.433140 0.585736 0.104867 1.310975 0.97854756E+01 0.10204532E+03 2.011214 1.845975 -1.754002 2.023222 0.991518 4.292687 12.797715 0.449774 1.305873 -0.698325 0.022776 -0.015026 0.006960 0.028159 0.001946 0.005159 -0.003639 0.022922 0.017245 -0.015319 0.002784 0.012535 2.082119 2.188163 -0.536694 0.187520 2.498843 -0.068015 1.559352 0.000046 49 H 5.314489 11.620781 0.738209 0.120341 1.115995 0.82794634E+01 0.81469969E+02 1.739292 1.654916 -0.999274 2.409570 0.998086 3.389400 9.307251 0.501799 1.240456 -0.718966 0.039190 0.005930 0.009537 0.040767 -0.001066 0.006711 -0.000993 0.015283 -0.032897 -0.012755 -0.002209 0.014964 1.761898 2.176323 0.179079 0.265355 1.651512 0.066818 1.457858 -0.000202 50 H 14.947693 21.885167 14.252411 0.262457 0.594239 0.37794007E+01 0.31233473E+02 1.243882 1.188790 -0.974801 2.509762 0.999958 2.664167 7.192701 0.528555 1.402227 -0.682421 -0.021963 -0.034957 0.009774 0.042425 -0.001207 0.004105 0.011456 -0.011881 -0.074524 -0.028218 0.007005 0.021213 1.297181 1.133392 0.079955 0.028236 1.179684 -0.146867 1.578467 0.001727 51 H 10.923393 9.312512 11.621127 0.149547 0.822391 0.58162811E+01 0.53128818E+02 1.499676 1.447163 -0.804000 2.517102 0.999742 3.241852 8.974882 0.496593 1.350271 -0.694176 -0.004135 0.017350 0.006580 0.019011 0.000769 -0.006642 0.002443 -0.007797 0.020229 -0.010167 0.000347 0.009821 1.526426 1.292651 -0.095237 -0.036671 2.049279 -0.113186 1.237348 0.000006 52 H 8.544985 7.442677 11.589425 0.131211 1.078037 0.83850090E+01 0.83328243E+02 1.743982 1.693812 -0.928565 2.424702 0.998577 3.578789 10.095153 0.480351 1.283094 -0.708143 -0.011457 -0.002041 -0.020165 0.023282 0.000868 -0.000249 0.004360 0.021276 0.017500 -0.014527 0.006765 0.007762 1.774419 1.708573 0.081472 0.359001 1.519039 0.199807 2.095646 -0.000011 53 H 6.737317 1.674389 2.912075 0.111218 1.048177 0.73995935E+01 0.70271398E+02 1.615492 1.521547 -0.847909 2.471098 0.999331 3.259465 8.582125 0.549720 1.173260 -0.734482 -0.023687 0.002269 -0.029305 0.037749 -0.006728 0.009248 0.002312 0.023800 0.010630 -0.016630 -0.000616 0.017245 1.660868 1.628321 0.031913 0.391389 1.330519 0.145978 2.023764 0.000198 54 H 5.976668 2.539723 4.918373 0.122675 1.273698 0.94422843E+01 0.95661722E+02 1.877906 1.749931 -1.078965 2.372188 0.996787 3.453809 9.508101 0.497106 1.216175 -0.725199 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1.241984 1.187053 -0.978813 2.508858 0.999970 2.659791 7.179503 0.528704 1.402951 -0.682289 -0.021696 0.003854 0.035906 0.042128 -0.003433 0.002581 0.023131 0.017638 0.014102 -0.028220 0.006999 0.021221 1.295140 1.131630 -0.055703 -0.063578 1.420564 -0.243204 1.333225 0.001724 58 H 10.923394 8.017068 10.742523 0.149937 0.822751 0.58195197E+01 0.53165678E+02 1.499985 1.447445 -0.801095 2.518105 0.999733 3.242532 8.977312 0.496608 1.350045 -0.694207 -0.003939 -0.012070 -0.013621 0.018621 0.005866 -0.003048 -0.000197 -0.014735 -0.000269 -0.010164 0.000549 0.009615 1.526750 1.292886 0.069309 0.074935 1.270852 0.196836 2.016510 0.000008 59 H 8.544984 8.738121 12.468029 0.132098 1.076469 0.83731137E+01 0.83215574E+02 1.745479 1.695191 -0.947700 2.417190 0.998474 3.578933 10.109806 0.478858 1.287008 -0.707306 -0.011377 0.019113 -0.005789 0.022984 -0.000019 -0.000809 -0.003312 0.001434 -0.041207 -0.014302 0.006675 0.007627 1.775989 1.710126 -0.364234 0.057188 2.156136 -0.053152 1.461704 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12.055825 8.245003 11.800773 0.134341 1.148099 0.87497309E+01 0.87609513E+02 1.780811 1.692944 -1.244912 2.250687 0.998421 3.763755 10.548879 0.497998 1.228349 -0.718141 0.014865 -0.008299 0.012274 0.020988 0.001116 -0.001681 0.001109 0.012508 -0.013905 -0.005732 -0.003124 0.008856 1.846482 2.430227 -0.011905 0.017581 1.459668 -0.238480 1.649550 0.000185 72 H 8.403305 7.332735 13.145853 0.137886 0.888832 0.64235631E+01 0.60761927E+02 1.631010 1.558448 -1.147748 2.339478 0.994386 3.676308 10.704503 0.456679 1.417881 -0.678855 -0.021072 -0.009738 0.014378 0.027306 -0.001039 0.001713 -0.009840 0.024002 -0.007878 -0.017291 0.003566 0.013725 1.674721 1.627813 0.172622 -0.254487 1.550256 -0.371713 1.846094 0.000067 73 C 8.605272 14.877062 7.394467 -0.014953 37.192147 0.43272720E+03 0.10073744E+05 9.654668 6.881297 0.021672 2.013639 0.999424 26.953305 74.951122 0.641168 0.410353 -1.077422 -0.005712 0.040681 0.012208 0.042856 -0.001124 -0.000940 -0.004809 0.000719 0.031639 -0.007616 -0.004274 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0.53360704E+04 7.606962 5.715577 -0.069206 2.032726 0.999526 22.696732 64.290681 0.612447 0.479164 -1.013539 0.023586 -0.055583 0.012657 0.061693 0.027595 0.053912 0.028394 0.052094 0.263895 -0.082113 -0.035749 0.117862 9.150080 8.480682 -2.263654 -1.130081 13.884451 -0.882327 5.085107 0.000146 80 C 11.491115 12.372675 11.087020 -0.014216 37.162947 0.43239869E+03 0.10063270E+05 9.645292 6.875440 0.027352 2.015443 0.999351 26.945958 74.897934 0.641953 0.409966 -1.077774 0.005691 0.026613 0.032814 0.042632 0.001523 0.000286 -0.009475 -0.009241 -0.001244 -0.007999 -0.004104 0.012103 12.132076 10.571430 2.288793 2.392622 7.210058 4.934006 18.614741 0.000006 81 C 12.781304 12.842728 11.200846 -0.103170 33.100918 0.41606565E+03 0.96675067E+04 8.945100 6.797680 0.065876 1.990504 0.999615 28.946446 82.524461 0.632940 0.416477 -1.064973 -0.007915 0.021954 0.025782 0.034775 -0.006661 -0.017892 -0.012201 0.018539 0.016139 -0.025481 0.001164 0.024317 10.519406 10.085615 2.092435 1.818937 6.744926 3.993937 14.727679 0.000630 82 C 13.230458 13.369193 12.391038 -0.153430 34.855536 0.41517892E+03 0.96695502E+04 9.276678 6.788785 0.103977 2.005433 0.999767 29.412625 84.744892 0.631764 0.416275 -1.062041 -0.005788 -0.010067 -0.033845 0.035781 -0.006915 0.003234 -0.025465 0.014289 -0.099062 -0.044957 0.014755 0.030202 11.112954 10.049999 1.335631 0.546409 6.709343 4.297009 16.579522 0.000369 83 C 12.396457 13.462020 13.456836 0.177677 36.403296 0.37858068E+03 0.86063191E+04 9.816030 6.644683 -0.292434 1.922887 0.999266 25.889869 73.425002 0.616064 0.437342 -1.050204 0.001874 0.012297 0.026966 0.029697 -0.016076 0.015762 0.002914 -0.039341 0.062116 -0.039897 0.014472 0.025425 12.886017 10.658515 1.875935 1.275495 8.027110 6.367561 19.972426 0.000005 84 C 11.083158 13.025043 13.363239 -0.157159 36.240655 0.45767397E+03 0.10970525E+05 9.689123 7.244452 -0.208675 1.902653 0.998740 30.545984 90.584852 0.594222 0.430018 -1.048805 -0.008837 0.000228 -0.025510 0.026998 -0.020101 0.001408 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73.656316 0.698320 0.362004 -1.135046 -0.008680 0.009588 -0.008225 0.015327 -0.003321 -0.029400 -0.004928 -0.020865 -0.249522 -0.090509 0.037972 0.052537 9.888028 12.310688 -2.912040 -3.746455 7.265913 1.462779 10.087484 -0.041380 175 O 7.862711 15.128484 1.651535 -0.502006 34.662772 0.42209848E+03 0.95244769E+04 8.339499 6.299192 0.605514 2.278606 0.998051 25.481117 64.294102 0.770002 0.352523 -1.147434 0.035049 -0.000694 0.001102 0.035074 -0.006883 0.010482 0.054271 -0.000707 -0.085478 -0.067275 0.015828 0.051446 10.068849 17.483210 -0.939909 1.385718 5.699707 -1.662875 7.023631 0.008860 176 O 12.233678 7.130008 13.444759 -0.501814 34.655621 0.42200398E+03 0.95217858E+04 8.338346 6.298467 0.605812 2.278737 0.998052 25.478626 64.285360 0.770052 0.352521 -1.147439 -0.035120 0.000692 -0.001106 0.035144 -0.006859 0.010446 0.054196 -0.000839 -0.085223 -0.067132 0.015713 0.051419 10.067311 17.480388 -0.939555 1.385196 5.698949 -1.662526 7.022596 0.008424 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.223647 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= 82678 The rms potential error without charges in kcal/mol is= 3.42948 The rms potential error with partial charges in kcal/mol is= 0.92834 The RRMSE value at monopole order= 0.27069 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.90790 The RRMSE value at monopole order with cloud penetration is= 0.26473 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.68263 The RRMSE value at dipole order= 0.19905 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.65895 The RRMSE value at dipole order with cloud penetration= 0.19214 ****************************************************** 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.