117 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.320700 0.000000 0.000000 }, { 0.445023 13.104446 0.000000 }, { 2.387101 4.133246 12.548175 }] Zn 7.588137 9.838842 4.527883 0.726482 Zn 3.564687 7.398850 8.020292 0.726482 Zn 0.000000 0.000000 0.000000 0.969465 H 7.677361 7.665178 2.662723 0.103585 H 7.994131 5.381947 2.546025 0.133302 H 7.431247 5.180478 6.541364 0.138333 H 7.071568 7.461821 6.548893 0.093637 H 8.610509 3.351753 3.682889 0.095012 H 7.117483 3.100634 4.193600 0.120844 H 8.135421 14.183139 5.216276 0.097481 H 1.290907 14.370357 4.618983 0.094414 H 2.122578 3.229504 5.149771 0.071874 H 1.504506 4.364524 6.097158 0.094616 H 6.437530 12.115339 6.051985 0.098403 H 6.463595 13.039667 8.173881 0.130347 H 8.931892 10.059452 9.354664 0.129553 H 8.857467 9.222107 7.206417 0.092374 H 6.974581 12.905432 10.467688 0.094490 H 8.561245 12.708354 10.541722 0.125492 H 5.511603 11.124648 11.231871 0.069785 H 6.289023 10.017734 10.369812 0.093501 H 5.935795 8.247866 0.353859 0.109323 H 4.347695 8.412213 0.208300 0.081463 H 5.465979 12.293800 1.465627 0.144812 H 4.830591 10.906089 0.996325 0.140465 H 3.953098 12.292566 3.351618 0.101024 H 3.539361 9.964451 3.369185 0.130834 H 2.756968 10.082115 1.983866 0.140875 H 3.475463 9.572514 9.885452 0.103585 H 3.158693 11.855745 10.002150 0.133302 H 3.721577 12.057214 6.006811 0.138333 H 4.081256 9.775871 5.999282 0.093637 H 2.542315 13.885939 8.865286 0.095012 H 4.035341 14.137058 8.354575 0.120844 H 3.017403 3.054553 7.331899 0.097481 H 1.541217 2.867335 7.929192 0.094414 H 9.030246 14.008188 7.398404 0.071874 H 9.648318 12.873168 6.451017 0.094616 H 4.715294 5.122353 6.496190 0.098403 H 4.689229 4.198025 4.374294 0.130346 H 2.220932 7.178240 3.193511 0.129553 H 2.295357 8.015585 5.341758 0.092374 H 4.178243 4.332260 2.080487 0.094490 H 2.591579 4.529338 2.006453 0.125492 H 5.641221 6.113044 1.316304 0.069785 H 4.863801 7.219958 2.178363 0.093501 H 5.217029 8.989826 12.194316 0.109323 H 6.805129 8.825479 12.339875 0.081463 H 5.686845 4.943892 11.082548 0.144812 H 6.322233 6.331603 11.551850 0.140465 H 7.199726 4.945126 9.196557 0.101024 H 7.613463 7.273241 9.178990 0.130834 H 8.395856 7.155577 10.564309 0.140875 C 7.619756 7.152228 3.460661 0.105445 C 7.820501 5.791430 3.385372 -0.210083 C 7.768385 5.017402 4.537671 0.171677 C 7.482897 5.670294 5.728493 -0.182228 C 7.275699 7.032730 5.725607 0.086537 C 7.980699 3.526236 4.426243 -0.176973 C 9.037934 14.543926 5.406507 -0.109724 C 1.537592 3.388439 5.932652 -0.118146 C 6.945539 11.692793 6.734104 0.099473 C 6.957589 12.248539 7.997203 -0.200456 C 7.693273 11.648904 9.008586 0.169837 C 8.410369 10.497364 8.691744 -0.181362 C 8.357557 10.002725 7.412458 0.081868 C 7.701874 12.238121 10.394783 -0.169628 C 6.268205 10.485774 11.242914 -0.117453 C 5.089520 7.756614 0.200394 -0.118358 C 6.040844 10.711491 2.648167 0.648546 C 5.042924 11.459587 1.789119 -0.353143 C 3.734426 11.818332 2.499095 -0.062302 C 2.956296 10.555538 2.830743 -0.367222 C 1.658602 10.751868 3.580747 0.654532 C 2.948431 12.773979 1.594622 0.636280 C 3.533068 10.085464 9.087514 0.105445 C 3.332323 11.446262 9.162803 -0.210082 C 3.384439 12.220290 8.010504 0.171677 C 3.669927 11.567398 6.819682 -0.182228 C 3.877125 10.204962 6.822568 0.086538 C 3.172125 13.711456 8.121932 -0.176973 C 2.114890 2.693766 7.141668 -0.109724 C 9.615232 13.849253 6.615523 -0.118146 C 4.207285 5.544899 5.814071 0.099473 C 4.195235 4.989153 4.550972 -0.200455 C 3.459551 5.588788 3.539589 0.169837 C 2.742455 6.740328 3.856431 -0.181362 C 2.795267 7.234967 5.135717 0.081868 C 3.450950 4.999571 2.153392 -0.169628 C 4.884619 6.751918 1.305261 -0.117453 C 6.063304 9.481078 12.347781 -0.118358 C 5.111980 6.526201 9.900008 0.648546 C 6.109900 5.778105 10.759056 -0.353143 C 7.418398 5.419360 10.049080 -0.062302 C 8.196528 6.682154 9.717432 -0.367223 C 9.494222 6.485824 8.967428 0.654532 C 8.204393 4.463713 10.953553 0.636280 N 7.347926 7.784652 4.610827 -0.225802 N 8.502724 2.893939 5.640028 -0.150833 N 7.628069 10.574399 6.436335 -0.224876 N 7.527198 11.219890 11.438665 -0.149738 N 3.804898 9.453040 7.937348 -0.225802 N 2.650100 14.343753 6.908147 -0.150833 N 3.524755 6.663293 6.111840 -0.224876 N 3.625626 6.017802 1.109510 -0.149739 O 6.927483 10.026966 2.104078 -0.587980 O 5.972521 10.823257 3.916034 -0.571017 O 1.127159 9.661444 3.986932 -0.591689 O 1.156780 11.868896 3.774115 -0.576042 O 2.092261 12.260714 0.827301 -0.564730 O 2.791260 0.891151 1.642431 -0.581462 O 4.225341 7.210726 10.444097 -0.587980 O 5.180303 6.414435 8.632141 -0.571017 O 10.025665 7.576248 8.561243 -0.591689 O 9.996044 5.368796 8.774060 -0.576042 O 9.060563 4.976978 11.720874 -0.564730 O 8.361564 16.346541 10.905744 -0.581462 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 Zn 7.588137 9.838842 4.527883 0.726482 97.051747 0.22547363E+04 0.75232095E+05 17.263679 15.511703 0.269946 1.912739 0.997976 50.198231 140.686158 0.458716 0.400179 -1.142881 0.020771 0.043188 -0.080473 0.093662 -0.040532 -0.004377 -0.028094 0.028615 -0.002213 -0.054945 0.007670 0.047275 18.909793 21.338699 0.101847 1.993499 17.566317 1.187300 17.824362 0.000014 2 Zn 3.564687 7.398850 8.020292 0.726482 97.051749 0.22547364E+04 0.75232097E+05 17.263679 15.511703 0.269946 1.912739 0.997976 50.198232 140.686159 0.458716 0.400179 -1.142882 -0.020771 -0.043188 0.080473 0.093662 -0.040532 -0.004377 -0.028094 0.028615 -0.002213 -0.054945 0.007670 0.047275 18.909793 21.338699 0.101847 1.993498 17.566317 1.187300 17.824362 0.000014 3 Zn 0.000000 0.000000 0.000000 0.969465 95.617134 0.18719942E+04 0.59787026E+05 17.880135 14.816434 -0.062535 1.853019 0.998867 45.442509 125.724315 0.436103 0.439758 -1.113188 -0.000000 -0.000000 -0.000000 0.000000 -0.012016 -0.129084 0.032409 -0.308041 0.262816 -0.247541 0.086647 0.160894 20.462037 28.295123 -4.361398 11.010148 12.516147 -4.720892 20.574842 0.000005 4 H 7.677361 7.665178 2.662723 0.103585 1.180190 0.87797644E+01 0.88401423E+02 1.865294 1.748640 -0.994186 2.407913 0.997263 3.597671 10.268461 0.465780 1.306018 -0.703891 0.006028 0.023555 -0.047214 0.053107 -0.000694 -0.006649 -0.002506 -0.009757 0.062588 -0.016609 -0.005635 0.022244 1.908372 1.587170 -0.019900 0.104961 1.943245 -0.477953 2.194702 0.000004 5 H 7.994131 5.381947 2.546025 0.133302 1.053337 0.78930955E+01 0.76703170E+02 1.675708 1.620616 -0.859207 2.481607 0.999308 3.260918 8.882548 0.505122 1.247797 -0.718304 0.007620 -0.014456 -0.031452 0.035444 -0.000233 -0.007324 0.000240 -0.020643 0.033995 -0.017828 0.004647 0.013181 1.680486 1.482315 -0.094137 -0.084633 1.549193 0.231316 2.009952 0.000004 6 H 7.431247 5.180478 6.541364 0.138333 1.030645 0.78676970E+01 0.77943109E+02 1.767065 1.706274 -1.302191 2.278242 0.993602 3.682534 10.814110 0.445548 1.387655 -0.685583 -0.000159 -0.016166 0.032834 0.036598 0.000828 -0.000498 -0.001150 -0.000208 0.044061 -0.008185 -0.006576 0.014760 1.773848 1.509932 -0.080779 -0.034705 1.738206 -0.307563 2.073406 0.000004 7 H 7.071568 7.461821 6.548893 0.093637 1.030771 0.74779544E+01 0.72960246E+02 1.746935 1.644367 -1.120264 2.341036 0.995019 3.746167 10.826565 0.462974 1.355958 -0.691320 -0.011321 0.015809 0.043400 0.047557 -0.006602 -0.003176 0.001459 -0.017288 0.029594 -0.016060 0.004861 0.011200 1.792295 1.473991 -0.081977 -0.182582 1.732944 0.428693 2.169948 0.000004 8 H 8.610509 3.351753 3.682889 0.095012 1.257941 0.10672839E+02 0.11256496E+03 1.924080 1.904982 -1.156898 2.309431 0.996251 3.888983 11.270824 0.455459 1.275068 -0.709842 0.024406 -0.008759 -0.010948 0.028147 -0.003680 -0.000354 -0.003583 0.003243 -0.015315 -0.007115 0.000283 0.006831 1.919050 1.952709 -0.157585 -0.332397 1.799453 0.010813 2.004987 0.000004 9 H 7.117483 3.100634 4.193600 0.120844 1.131144 0.87690439E+01 0.87562957E+02 1.768774 1.709724 -0.754952 2.513213 0.999205 3.440778 9.527602 0.490690 1.250061 -0.717357 -0.027307 -0.018743 -0.001656 0.033161 0.007309 0.001844 -0.002271 0.007344 -0.007328 -0.008378 -0.001035 0.009413 1.785598 2.221207 0.198592 0.225938 1.717396 0.011318 1.418189 0.000004 10 H 8.135421 14.183139 5.216276 0.097481 1.183130 0.93500123E+01 0.95298857E+02 1.845436 1.784406 -0.922199 2.430657 0.996811 3.665461 10.405282 0.470570 1.277045 -0.710353 -0.029919 -0.013974 -0.005259 0.033438 0.002213 0.003283 -0.000253 0.013162 -0.025177 -0.008998 -0.002653 0.011651 1.863694 2.228343 0.384114 0.149776 1.879358 -0.025162 1.483383 0.000004 11 H 1.290907 14.370357 4.618983 0.094414 1.140590 0.96028828E+01 0.99743799E+02 1.870292 1.861169 -1.332973 2.228714 0.991780 4.066658 12.128772 0.435934 1.352700 -0.691694 0.021612 -0.006483 -0.021872 0.031424 -0.000967 -0.005147 -0.001619 -0.008106 0.006483 -0.008030 0.002741 0.005289 1.861225 1.715084 -0.139994 -0.315563 1.863220 0.153346 2.005370 0.000004 12 H 2.122578 3.229504 5.149771 0.071874 1.262350 0.11158011E+02 0.11953487E+03 1.946816 1.962224 -1.303936 2.227753 0.993080 4.188188 12.414619 0.441832 1.294022 -0.704047 0.012924 -0.012840 -0.021671 0.028311 0.000858 -0.000244 0.003678 0.015781 0.027436 -0.013120 0.003364 0.009756 1.926038 1.981983 0.070734 -0.381814 1.741691 -0.051366 2.054438 0.000004 13 H 1.504506 4.364524 6.097158 0.094616 1.062195 0.82234954E+01 0.82758471E+02 1.826579 1.754482 -1.416900 2.188560 0.990181 4.146012 12.459421 0.433588 1.403695 -0.680437 -0.003197 0.031421 0.013363 0.034294 0.000623 0.003610 0.003365 -0.012189 -0.014470 -0.008202 -0.001273 0.009475 1.882625 1.548832 -0.042925 0.022797 2.622560 0.077360 1.476483 0.000002 14 H 6.437530 12.115339 6.051985 0.098403 1.188490 0.89173482E+01 0.90183996E+02 1.870692 1.759263 -1.036783 2.380229 0.996805 3.683750 10.555558 0.465324 1.301539 -0.704124 -0.024975 0.027179 -0.034103 0.050254 -0.015747 0.007812 -0.002055 -0.014917 -0.001093 -0.018958 -0.000490 0.019448 1.911424 1.956738 -0.181124 0.431001 1.660952 -0.241639 2.116581 0.000003 15 H 6.463595 13.039667 8.173881 0.130347 1.023763 0.76420303E+01 0.74064016E+02 1.673017 1.615714 -0.893459 2.463498 0.998924 3.356034 9.291611 0.493351 1.281006 -0.709764 -0.016108 0.030967 0.004130 0.035150 -0.012401 0.004729 0.000044 -0.012194 0.010642 -0.016417 0.003670 0.012748 1.683543 1.726046 -0.352284 -0.049292 1.876020 0.082996 1.448562 0.000003 16 H 8.931892 10.059452 9.354664 0.129553 1.147451 0.91297730E+01 0.93835935E+02 1.886086 1.828280 -1.499498 2.173689 0.991914 3.915035 11.695018 0.434050 1.372957 -0.687685 0.018701 -0.018825 0.025289 0.036656 -0.007340 0.011104 -0.003987 -0.004366 -0.002027 -0.012906 -0.002106 0.015012 1.887941 1.905955 -0.267826 0.238559 1.778205 -0.208501 1.979662 0.000005 17 H 8.857467 9.222107 7.206417 0.092374 1.044903 0.75297040E+01 0.74089881E+02 1.799930 1.675981 -1.290887 2.252525 0.993310 3.992721 11.846169 0.444973 1.398915 -0.681340 0.027889 -0.034942 -0.007174 0.045279 -0.009882 -0.000888 0.008670 -0.002289 0.009044 -0.013312 -0.000332 0.013644 1.868365 1.750269 -0.485064 -0.115476 2.277547 0.244708 1.577278 0.000003 18 H 6.974581 12.905432 10.467688 0.094490 1.269891 0.10781046E+02 0.11378703E+03 1.928299 1.909684 -1.041696 2.364677 0.997190 3.824576 11.022693 0.457489 1.268509 -0.712046 -0.019205 0.013630 0.007339 0.024667 -0.001549 -0.002310 -0.001235 0.001765 0.009624 -0.004109 -0.000202 0.004312 1.923671 1.923333 -0.321055 -0.081797 1.974421 0.039518 1.873261 0.000004 19 H 8.561245 12.708354 10.541722 0.125492 1.083739 0.83595009E+01 0.82914290E+02 1.752489 1.696279 -0.751388 2.522235 0.999015 3.463444 9.723060 0.478423 1.290759 -0.707918 0.027348 0.013298 0.009809 0.031953 0.003344 0.004399 -0.002278 0.009475 -0.002879 -0.007493 -0.000346 0.007839 1.768172 2.075360 0.394206 -0.041025 1.615221 0.032267 1.613935 0.000004 20 H 5.511603 11.124648 11.231871 0.069785 1.366385 0.12277316E+02 0.13423162E+03 2.026711 2.037624 -1.354729 2.204403 0.992204 4.219459 12.490211 0.441752 1.268166 -0.710115 -0.016182 0.016514 0.006717 0.024076 0.003853 -0.000271 -0.003773 0.002355 -0.043780 -0.015266 0.003700 0.011567 2.003548 2.251126 -0.334294 0.169870 1.914029 -0.066134 1.845488 0.000003 21 H 6.289023 10.017734 10.369812 0.093501 1.090299 0.84571992E+01 0.85068449E+02 1.813741 1.745669 -1.193139 2.299967 0.993726 3.934561 11.535039 0.450646 1.351228 -0.692119 0.003457 -0.023881 -0.026077 0.035528 0.003786 -0.001649 0.009356 -0.012756 0.006168 -0.010473 -0.002899 0.013372 1.866390 1.494073 0.035981 -0.044942 1.660306 0.369467 2.444792 0.000002 22 H 5.935795 8.247866 0.353859 0.109323 1.187416 0.93900744E+01 0.96237320E+02 1.879324 1.810750 -1.003473 2.391101 0.996394 3.735974 10.790671 0.456407 1.309421 -0.702783 0.032268 0.013713 0.005542 0.035496 0.000858 -0.001524 -0.003380 0.023034 0.002262 -0.012749 0.001311 0.011438 1.898809 2.104339 0.443829 0.218173 1.786336 0.152811 1.805751 0.000002 23 H 4.347695 8.412213 0.208300 0.081463 1.229029 0.10550323E+02 0.11121186E+03 1.907144 1.904206 -1.140097 2.313374 0.994513 3.980649 11.621768 0.450845 1.288823 -0.706287 -0.020027 0.012930 -0.000190 0.023839 -0.006063 0.001837 0.001960 -0.006239 0.023096 -0.011026 0.002872 0.008154 1.896707 1.847639 -0.343786 -0.066148 2.029894 0.139185 1.812586 0.000002 24 H 5.465979 12.293800 1.465627 0.144812 1.154235 0.91571012E+01 0.93653522E+02 1.878804 1.813211 -1.096544 2.362193 0.995648 3.686982 10.784607 0.444805 1.346387 -0.694991 0.003580 0.026320 -0.007103 0.027496 0.005102 0.003591 -0.002966 -0.008445 -0.003369 -0.008757 0.001382 0.007376 1.908708 1.788399 0.314295 -0.182373 2.193099 -0.389617 1.744626 0.000001 25 H 4.830591 10.906089 0.996325 0.140465 1.036515 0.82182597E+01 0.82145078E+02 1.772834 1.736666 -1.177210 2.328571 0.994032 3.688819 10.810684 0.445267 1.376209 -0.688368 -0.009937 -0.013313 -0.020439 0.026339 -0.002669 0.004122 0.005372 0.000000 0.011656 -0.008328 0.000660 0.007668 1.787988 1.535812 0.068146 0.072468 1.803293 0.333533 2.024858 -0.000000 26 H 3.953098 12.292566 3.351618 0.101024 1.286165 0.10884869E+02 0.11584172E+03 1.985424 1.950056 -1.257088 2.276710 0.992232 3.944695 11.638998 0.439301 1.310093 -0.702161 0.011568 0.014538 0.036159 0.040653 0.008094 -0.003332 0.006472 -0.004008 0.017935 -0.013616 0.003603 0.010013 1.996150 1.795674 0.022741 0.129289 1.839212 0.266620 2.353565 0.000004 27 H 3.539361 9.964451 3.369185 0.130834 0.992863 0.77421638E+01 0.76462405E+02 1.729762 1.691529 -1.195626 2.305520 0.994791 3.809369 11.203077 0.447500 1.385887 -0.685167 0.016300 -0.009408 0.012646 0.022675 -0.003368 -0.000067 -0.005199 -0.001826 0.001965 -0.005969 -0.000594 0.006563 1.745343 1.798264 -0.221329 0.186415 1.739232 -0.262994 1.698532 0.000002 28 H 2.756968 10.082115 1.983866 0.140875 1.135188 0.93671388E+01 0.95947649E+02 1.830531 1.814325 -1.030118 2.390480 0.997077 3.623060 10.463012 0.453758 1.317814 -0.701631 -0.005850 -0.004665 -0.024293 0.025419 0.007796 0.001948 0.003187 0.002766 0.006556 -0.009145 0.000389 0.008756 1.830173 1.614888 0.056390 0.030174 1.772525 0.284354 2.103106 0.000004 29 H 3.475463 9.572514 9.885452 0.103585 1.180190 0.87797684E+01 0.88401466E+02 1.865293 1.748639 -0.994187 2.407913 0.997263 3.597672 10.268461 0.465780 1.306017 -0.703891 -0.006028 -0.023555 0.047214 0.053107 -0.000694 -0.006649 -0.002506 -0.009757 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1.845436 1.784406 -0.922199 2.430657 0.996811 3.665460 10.405281 0.470570 1.277046 -0.710353 0.029919 0.013974 0.005259 0.033438 0.002213 0.003283 -0.000253 0.013162 -0.025177 -0.008998 -0.002653 0.011651 1.863695 2.228343 0.384114 0.149776 1.879358 -0.025162 1.483383 0.000004 36 H 1.541217 2.867335 7.929192 0.094414 1.140590 0.96028871E+01 0.99743855E+02 1.870292 1.861170 -1.332973 2.228714 0.991780 4.066659 12.128776 0.435934 1.352700 -0.691694 -0.021612 0.006483 0.021872 0.031424 -0.000967 -0.005147 -0.001619 -0.008106 0.006483 -0.008030 0.002741 0.005289 1.861225 1.715085 -0.139994 -0.315563 1.863221 0.153346 2.005371 0.000004 37 H 9.030246 14.008188 7.398404 0.071874 1.262351 0.11158018E+02 0.11953496E+03 1.946816 1.962224 -1.303936 2.227752 0.993080 4.188189 12.414622 0.441832 1.294021 -0.704047 -0.012924 0.012840 0.021671 0.028311 0.000858 -0.000244 0.003678 0.015781 0.027436 -0.013120 0.003364 0.009756 1.926038 1.981984 0.070734 -0.381814 1.741692 -0.051366 2.054439 0.000004 38 H 9.648318 12.873168 6.451017 0.094616 1.062195 0.82234992E+01 0.82758517E+02 1.826579 1.754482 -1.416900 2.188560 0.990181 4.146013 12.459424 0.433588 1.403695 -0.680438 0.003197 -0.031421 -0.013363 0.034294 0.000623 0.003610 0.003365 -0.012189 -0.014470 -0.008202 -0.001273 0.009475 1.882625 1.548832 -0.042925 0.022797 2.622560 0.077360 1.476483 0.000002 39 H 4.715294 5.122353 6.496190 0.098403 1.188490 0.89173486E+01 0.90183999E+02 1.870692 1.759263 -1.036782 2.380229 0.996805 3.683750 10.555557 0.465324 1.301539 -0.704124 0.024975 -0.027179 0.034103 0.050254 -0.015747 0.007812 -0.002055 -0.014917 -0.001093 -0.018958 -0.000490 0.019448 1.911424 1.956738 -0.181124 0.431001 1.660951 -0.241639 2.116581 0.000003 40 H 4.689229 4.198025 4.374294 0.130346 1.023763 0.76420388E+01 0.74064122E+02 1.673019 1.615715 -0.893460 2.463498 0.998924 3.356036 9.291619 0.493351 1.281007 -0.709764 0.016108 -0.030967 -0.004130 0.035150 -0.012401 0.004729 0.000044 -0.012194 0.010642 -0.016417 0.003670 0.012748 1.683544 1.726047 -0.352285 -0.049293 1.876021 0.082996 1.448563 0.000003 41 H 2.220932 7.178240 3.193511 0.129553 1.147451 0.91297683E+01 0.93835876E+02 1.886086 1.828280 -1.499498 2.173689 0.991914 3.915034 11.695015 0.434050 1.372957 -0.687685 -0.018701 0.018825 -0.025289 0.036656 -0.007340 0.011104 -0.003987 -0.004366 -0.002027 -0.012906 -0.002106 0.015012 1.887940 1.905955 -0.267826 0.238559 1.778204 -0.208501 1.979662 0.000005 42 H 2.295357 8.015585 5.341758 0.092374 1.044904 0.75297104E+01 0.74089953E+02 1.799930 1.675981 -1.290887 2.252525 0.993310 3.992722 11.846169 0.444973 1.398914 -0.681340 -0.027889 0.034942 0.007174 0.045279 -0.009882 -0.000888 0.008670 -0.002289 0.009044 -0.013312 -0.000332 0.013644 1.868365 1.750269 -0.485064 -0.115476 2.277547 0.244708 1.577278 0.000003 43 H 4.178243 4.332260 2.080487 0.094490 1.269891 0.10781053E+02 0.11378711E+03 1.928299 1.909685 -1.041697 2.364677 0.997190 3.824577 11.022696 0.457489 1.268509 -0.712046 0.019205 -0.013630 -0.007339 0.024667 -0.001549 -0.002310 -0.001235 0.001765 0.009624 -0.004109 -0.000202 0.004312 1.923672 1.923333 -0.321055 -0.081797 1.974421 0.039518 1.873261 0.000004 44 H 2.591579 4.529338 2.006453 0.125492 1.083739 0.83595006E+01 0.82914288E+02 1.752490 1.696279 -0.751388 2.522235 0.999015 3.463444 9.723061 0.478423 1.290760 -0.707918 -0.027348 -0.013298 -0.009809 0.031953 0.003344 0.004399 -0.002278 0.009475 -0.002879 -0.007493 -0.000346 0.007839 1.768172 2.075360 0.394206 -0.041025 1.615221 0.032267 1.613935 0.000004 45 H 5.641221 6.113044 1.316304 0.069785 1.366385 0.12277316E+02 0.13423163E+03 2.026711 2.037625 -1.354730 2.204403 0.992204 4.219459 12.490215 0.441752 1.268167 -0.710115 0.016182 -0.016514 -0.006717 0.024076 0.003853 -0.000271 -0.003773 0.002355 -0.043780 -0.015266 0.003700 0.011567 2.003548 2.251127 -0.334294 0.169871 1.914030 -0.066134 1.845488 0.000003 46 H 4.863801 7.219958 2.178363 0.093501 1.090299 0.84572005E+01 0.85068459E+02 1.813741 1.745669 -1.193138 2.299967 0.993726 3.934561 11.535036 0.450646 1.351227 -0.692119 -0.003457 0.023881 0.026077 0.035528 0.003786 -0.001649 0.009356 -0.012756 0.006168 -0.010473 -0.002899 0.013372 1.866390 1.494073 0.035981 -0.044942 1.660306 0.369467 2.444791 0.000002 47 H 5.217029 8.989826 12.194316 0.109323 1.187416 0.93900802E+01 0.96237395E+02 1.879324 1.810750 -1.003473 2.391101 0.996394 3.735975 10.790675 0.456407 1.309421 -0.702783 -0.032268 -0.013713 -0.005542 0.035496 0.000858 -0.001524 -0.003380 0.023034 0.002262 -0.012749 0.001311 0.011438 1.898809 2.104339 0.443829 0.218173 1.786337 0.152811 1.805752 0.000002 48 H 6.805129 8.825479 12.339875 0.081463 1.229029 0.10550327E+02 0.11121192E+03 1.907144 1.904205 -1.140097 2.313374 0.994513 3.980650 11.621769 0.450846 1.288822 -0.706287 0.020027 -0.012930 0.000190 0.023839 -0.006063 0.001837 0.001960 -0.006239 0.023096 -0.011026 0.002872 0.008154 1.896706 1.847639 -0.343786 -0.066148 2.029894 0.139185 1.812586 0.000002 49 H 5.686845 4.943892 11.082548 0.144812 1.154235 0.91571063E+01 0.93653583E+02 1.878805 1.813211 -1.096544 2.362192 0.995648 3.686983 10.784609 0.444805 1.346387 -0.694991 -0.003580 -0.026320 0.007103 0.027496 0.005102 0.003591 -0.002966 -0.008445 -0.003369 -0.008757 0.001382 0.007376 1.908709 1.788400 0.314295 -0.182373 2.193100 -0.389618 1.744626 0.000001 50 H 6.322233 6.331603 11.551850 0.140465 1.036514 0.82182537E+01 0.82145009E+02 1.772834 1.736666 -1.177210 2.328571 0.994032 3.688818 10.810683 0.445266 1.376209 -0.688368 0.009937 0.013313 0.020439 0.026339 -0.002669 0.004122 0.005372 0.000000 0.011656 -0.008328 0.000660 0.007668 1.787988 1.535812 0.068146 0.072468 1.803293 0.333533 2.024857 -0.000001 51 H 7.199726 4.945126 9.196557 0.101024 1.286166 0.10884876E+02 0.11584181E+03 1.985424 1.950056 -1.257089 2.276710 0.992232 3.944696 11.639001 0.439301 1.310092 -0.702161 -0.011568 -0.014538 -0.036159 0.040653 0.008094 -0.003332 0.006472 -0.004008 0.017935 -0.013616 0.003603 0.010013 1.996151 1.795674 0.022741 0.129289 1.839213 0.266620 2.353565 0.000004 52 H 7.613463 7.273241 9.178990 0.130834 0.992862 0.77421599E+01 0.76462357E+02 1.729761 1.691528 -1.195626 2.305520 0.994791 3.809368 11.203073 0.447500 1.385887 -0.685167 -0.016300 0.009408 -0.012646 0.022675 -0.003368 -0.000067 -0.005199 -0.001826 0.001965 -0.005969 -0.000594 0.006563 1.745342 1.798264 -0.221328 0.186415 1.739231 -0.262993 1.698532 0.000002 53 H 8.395856 7.155577 10.564309 0.140875 1.135188 0.93671388E+01 0.95947649E+02 1.830531 1.814325 -1.030118 2.390480 0.997077 3.623060 10.463012 0.453758 1.317814 -0.701631 0.005850 0.004665 0.024293 0.025419 0.007796 0.001948 0.003187 0.002766 0.006556 -0.009145 0.000389 0.008756 1.830173 1.614888 0.056390 0.030174 1.772525 0.284354 2.103106 0.000004 54 C 7.619756 7.152228 3.460661 0.105445 24.699235 0.34490423E+03 0.76985877E+04 7.529302 6.332035 -0.009381 2.018133 0.999028 26.224736 74.909249 0.629469 0.435933 -1.045817 0.000806 0.006036 0.048171 0.048555 0.014924 0.004913 -0.006899 0.078750 0.042823 -0.050161 0.014565 0.035596 8.044615 4.913916 -0.917928 -0.060536 10.771118 -0.178600 8.448810 0.000002 55 C 7.820501 5.791430 3.385372 -0.210083 30.894357 0.46279141E+03 0.11040887E+05 8.488789 7.154652 0.267861 2.058290 0.999485 29.868090 86.225279 0.618963 0.414785 -1.066277 0.007152 0.010249 -0.007030 0.014339 0.006669 -0.011910 0.014770 0.011090 0.010406 -0.023381 0.005841 0.017540 9.117772 5.554758 -1.347061 -0.035960 12.487662 -1.539398 9.310896 -0.000001 56 C 7.768385 5.017402 4.537671 0.171677 30.751951 0.40644633E+03 0.93991854E+04 8.823753 6.918462 -0.207275 1.957297 0.999418 25.911928 73.961019 0.599752 0.441618 -1.048335 0.014047 -0.029493 0.005975 0.033209 -0.004129 0.005724 -0.003249 0.007348 -0.055322 -0.019704 0.003709 0.015995 10.244077 5.796380 -2.828505 -0.309215 16.146180 -1.148939 8.789671 0.000001 57 C 7.482897 5.670294 5.728493 -0.182228 30.574721 0.46839226E+03 0.11259287E+05 8.572469 7.302963 -0.043091 1.969947 0.997814 29.961564 88.122909 0.596740 0.426992 -1.053767 0.007826 0.007436 0.006333 0.012516 0.009172 0.006833 -0.005940 0.030521 -0.009613 -0.019779 -0.000753 0.020532 9.171647 5.861718 -2.002698 -0.870402 12.774508 0.598404 8.878715 0.000004 58 C 7.275699 7.032730 5.725607 0.086537 25.912707 0.36156176E+03 0.81650780E+04 7.784244 6.492511 0.157311 2.067073 0.998901 26.625474 76.466716 0.620375 0.437194 -1.045195 0.006475 0.004171 -0.044699 0.045358 0.006680 0.001608 0.001732 0.069067 0.043374 -0.042446 0.014274 0.028172 8.377273 5.003556 -0.851873 -0.959199 11.125856 -0.054928 9.002409 0.000005 59 C 7.980699 3.526236 4.426243 -0.176973 29.838040 0.42161389E+03 0.99072233E+04 8.489769 6.828459 -0.330609 1.877991 0.997803 30.027152 88.348785 0.628503 0.414726 -1.057668 0.024398 0.003874 0.063239 0.067893 -0.000211 0.020094 -0.004133 -0.013524 -0.092570 -0.039504 0.016543 0.022961 9.912687 8.314643 -3.114519 1.578275 14.401448 -2.271084 7.021971 0.000001 60 C 9.037934 14.543926 5.406507 -0.109724 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-0.149738 33.702547 0.48578468E+03 0.11537752E+05 8.786906 7.076991 -0.037126 2.009669 0.999140 27.076586 73.877551 0.667028 0.386620 -1.103343 -0.205015 0.168413 0.007757 0.265432 0.221904 -0.008549 -0.019677 -0.090253 0.466290 -0.304235 0.131197 0.173038 10.397078 6.876545 2.321806 -1.598629 7.370365 -0.741849 16.944324 -0.000009 102 N 3.804898 9.453040 7.937348 -0.225802 32.665222 0.51171796E+03 0.12317455E+05 8.510551 7.330814 0.093396 2.063581 0.998512 27.606753 75.924744 0.646116 0.393827 -1.097841 -0.037324 0.142205 0.008019 0.147240 0.030981 -0.011119 -0.009686 0.079586 0.179028 -0.080492 0.016320 0.064172 9.073483 5.411182 0.108488 -0.822687 11.489667 -0.451262 10.319600 0.000005 103 N 2.650100 14.343753 6.908147 -0.150833 33.089929 0.48059346E+03 0.11377921E+05 8.658113 7.027071 -0.009753 2.019968 0.999046 26.959103 73.314545 0.671458 0.385303 -1.104860 -0.169658 0.046789 0.200614 0.266869 0.032103 0.221929 -0.070725 -0.150417 -0.313328 -0.302424 0.128247 0.174178 10.173489 8.488048 -1.887985 2.810680 14.939034 -2.933668 7.093386 -0.000009 104 N 3.524755 6.663293 6.111840 -0.224876 33.704856 0.51861827E+03 0.12531593E+05 8.702317 7.381081 0.016523 2.038453 0.998110 27.695269 76.437455 0.643464 0.393934 -1.097226 -0.011647 -0.065792 -0.125555 0.142227 -0.027708 0.008951 -0.037831 0.004323 -0.131664 -0.061662 0.001221 0.060440 9.366061 7.709541 -2.764343 1.199160 9.273950 1.221967 11.114693 0.000004 105 N 3.625626 6.017802 1.109510 -0.149739 33.702555 0.48578482E+03 0.11537756E+05 8.786908 7.076993 -0.037126 2.009669 0.999140 27.076590 73.877567 0.667028 0.386620 -1.103343 0.205015 -0.168413 -0.007757 0.265432 0.221904 -0.008549 -0.019677 -0.090253 0.466290 -0.304235 0.131197 0.173038 10.397080 6.876547 2.321807 -1.598630 7.370366 -0.741849 16.944328 -0.000009 106 O 6.927483 10.026966 2.104078 -0.587980 30.482134 0.50983340E+03 0.12080472E+05 7.627297 6.941316 0.791457 2.298187 0.997314 27.799573 72.272318 0.729397 0.354394 -1.144005 0.004438 -0.000943 0.015061 0.015730 0.000245 -0.022555 0.033386 -0.006430 -0.293144 -0.108004 0.047201 0.060802 7.919272 9.273940 -2.441307 -0.594209 7.377684 1.015655 7.106191 -0.000001 107 O 5.972521 10.823257 3.916034 -0.571017 34.974283 0.56074307E+03 0.13599102E+05 8.415901 7.278663 0.460075 2.203644 0.996025 27.549602 72.326932 0.712835 0.354300 -1.144723 0.016901 -0.002079 -0.023915 0.029358 0.012259 0.030767 -0.011657 0.017301 0.153218 -0.047555 -0.015818 0.063373 9.121305 8.830084 -1.233742 2.348706 5.438377 -0.144933 13.095453 -0.000001 108 O 1.127159 9.661444 3.986932 -0.591689 40.226869 0.61783875E+03 0.15374487E+05 9.316008 7.687274 0.194586 2.111831 0.994736 28.182885 75.316035 0.686246 0.358675 -1.139505 -0.009998 0.025596 -0.010762 0.029512 0.040379 -0.005520 -0.033660 0.014573 -0.030286 -0.050712 -0.006183 0.056895 10.473787 12.208266 3.814683 -2.661871 12.492735 -2.561360 6.720361 -0.000000 109 O 1.156780 11.868896 3.774115 -0.576042 31.313809 0.53525064E+03 0.12807918E+05 7.737268 7.110005 0.836566 2.318524 0.996527 27.549600 71.426880 0.722721 0.354172 -1.146866 0.009721 0.002593 0.000148 0.010062 -0.038145 0.051927 0.046605 -0.067960 0.069908 -0.099632 0.028829 0.070803 8.000588 6.846726 -1.574999 -1.133248 11.031889 1.252989 6.123150 0.000002 110 O 2.092261 12.260714 0.827301 -0.564730 35.301644 0.53645787E+03 0.12902158E+05 8.524382 7.123995 0.505355 2.200447 0.998209 28.051656 73.996710 0.717855 0.354767 -1.141221 0.056991 -0.005397 0.038499 0.068987 -0.000925 0.019704 0.014063 0.101987 -0.011474 -0.053492 -0.005690 0.059182 9.371431 11.742280 0.154197 4.981201 6.401511 -0.500523 9.970502 -0.000004 111 O 2.791260 0.891151 1.642431 -0.581462 32.727814 0.52572467E+03 0.12539811E+05 7.946443 6.999813 0.746090 2.254884 0.999627 28.412714 73.857953 0.734730 0.349499 -1.149195 0.021928 -0.004590 0.000768 0.022416 0.042040 -0.108589 0.026032 -0.097367 -0.028541 -0.148507 0.062681 0.085826 8.382431 5.712531 1.471329 -0.176265 13.298138 -0.689805 6.136624 -0.000004 112 O 4.225341 7.210726 10.444097 -0.587980 30.482136 0.50983345E+03 0.12080473E+05 7.627297 6.941316 0.791457 2.298187 0.997314 27.799575 72.272323 0.729397 0.354394 -1.144005 -0.004438 0.000943 -0.015061 0.015730 0.000245 -0.022555 0.033386 -0.006430 -0.293144 -0.108004 0.047201 0.060802 7.919272 9.273940 -2.441307 -0.594209 7.377684 1.015655 7.106191 -0.000001 113 O 5.180303 6.414435 8.632141 -0.571017 34.974281 0.56074303E+03 0.13599101E+05 8.415901 7.278663 0.460075 2.203644 0.996025 27.549601 72.326929 0.712835 0.354300 -1.144723 -0.016901 0.002079 0.023915 0.029358 0.012259 0.030767 -0.011657 0.017301 0.153218 -0.047555 -0.015818 0.063373 9.121304 8.830084 -1.233742 2.348706 5.438376 -0.144933 13.095453 -0.000001 114 O 10.025665 7.576248 8.561243 -0.591689 40.226874 0.61783884E+03 0.15374490E+05 9.316009 7.687275 0.194587 2.111831 0.994736 28.182887 75.316042 0.686246 0.358675 -1.139505 0.009998 -0.025596 0.010762 0.029512 0.040379 -0.005520 -0.033660 0.014573 -0.030286 -0.050712 -0.006183 0.056895 10.473788 12.208267 3.814684 -2.661871 12.492736 -2.561360 6.720361 -0.000000 115 O 9.996044 5.368796 8.774060 -0.576042 31.313805 0.53525055E+03 0.12807915E+05 7.737267 7.110004 0.836567 2.318524 0.996527 27.549599 71.426873 0.722722 0.354172 -1.146866 -0.009721 -0.002593 -0.000148 0.010062 -0.038145 0.051927 0.046605 -0.067960 0.069908 -0.099632 0.028829 0.070803 8.000587 6.846725 -1.574998 -1.133248 11.031887 1.252989 6.123149 0.000002 116 O 9.060563 4.976978 11.720874 -0.564730 35.301641 0.53645780E+03 0.12902156E+05 8.524381 7.123995 0.505355 2.200448 0.998209 28.051654 73.996704 0.717855 0.354767 -1.141221 -0.056991 0.005397 -0.038499 0.068987 -0.000925 0.019704 0.014063 0.101987 -0.011474 -0.053492 -0.005690 0.059182 9.371430 11.742279 0.154197 4.981200 6.401511 -0.500523 9.970501 -0.000004 117 O 8.361564 16.346541 10.905744 -0.581462 32.727821 0.52572480E+03 0.12539815E+05 7.946444 6.999814 0.746090 2.254884 0.999627 28.412717 73.857964 0.734730 0.349499 -1.149195 -0.021928 0.004590 -0.000768 0.022416 0.042040 -0.108589 0.026032 -0.097367 -0.028542 -0.148507 0.062681 0.085826 8.382432 5.712532 1.471330 -0.176265 13.298140 -0.689805 6.136625 -0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000269 The total net atomic charge of the unit cell is 0.000003 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 4114 The rms potential error without charges in kcal/mol is= 4.40003 The rms potential error with partial charges in kcal/mol is= 1.20710 The RRMSE value at monopole order= 0.27434 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.19982 The RRMSE value at monopole order with cloud penetration is= 0.27268 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.70287 The RRMSE value at dipole order= 0.15974 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.67755 The RRMSE value at dipole order with cloud penetration= 0.15399 ****************************************************** 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.