144 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.442000 0.000000 0.000000 }, { -2.634119 13.111009 0.000000 }, { 0.000000 0.000000 15.807000 }] Zn 2.558700 11.690169 9.149724 0.804469 Zn 4.932122 7.976345 1.246224 0.804469 Zn 6.249181 1.420840 6.657276 0.804469 Zn 3.875759 5.134664 14.560776 0.804470 H 4.800232 10.836249 13.981291 0.170905 H 4.653956 11.028981 12.430625 0.158569 H 2.767250 8.101292 12.108162 0.146104 H -2.091999 12.633768 10.887862 0.134898 H 0.190836 12.593124 10.818311 0.097071 H 0.163012 10.567473 7.555746 0.093249 H -2.115691 10.598940 7.465646 0.132546 H 9.907554 0.028844 10.484783 0.131791 H 7.623467 0.030155 10.435781 0.100612 H 4.980521 10.178076 7.925630 0.095352 H 7.249709 10.125632 7.898758 0.131426 H 2.690589 8.830265 6.077792 0.170905 H 2.836866 8.637533 4.527125 0.158570 H 4.723571 11.565221 4.204662 0.146104 H 9.582821 7.032745 2.984362 0.134898 H 7.299985 7.073389 2.914811 0.097071 H 7.327810 9.099040 15.459246 0.093248 H -1.835487 9.067574 15.369146 0.132546 H 0.217387 6.526660 2.581283 0.131791 H 2.501473 6.525349 2.532281 0.100612 H 2.510300 9.488437 0.022130 0.095352 H 0.241113 9.540881 -0.004742 0.131425 H 4.007649 2.274760 1.825709 0.170905 H 4.153925 2.082028 3.376375 0.158569 H 6.040631 5.009717 3.698838 0.146104 H 10.899880 0.477241 4.919138 0.134898 H 8.617045 0.517885 4.988689 0.097071 H 8.644869 2.543536 8.251254 0.093248 H -0.518428 2.512069 8.341354 0.132546 H 1.534446 -0.028844 5.322217 0.131791 H 3.818533 -0.030155 5.371219 0.100612 H 3.827360 2.932933 7.881370 0.095352 H 1.558172 2.985377 7.908242 0.131426 H 6.117292 4.280744 9.729209 0.170905 H 5.971015 4.473476 11.279875 0.158569 H 4.084310 1.545788 11.602338 0.146104 H -0.774940 6.078264 12.822638 0.134898 H 1.507896 6.037620 12.892189 0.097071 H 1.480071 4.011969 0.347754 0.093248 H -0.798632 4.043435 0.437854 0.132546 H 8.590494 6.584349 13.225717 0.131791 H 6.306408 6.585660 13.274719 0.100612 H 6.297581 3.622572 -0.022130 0.095352 H 8.566768 3.570128 0.004742 0.131426 C 2.894982 9.783435 10.910308 0.622068 C 6.413274 10.074499 12.941033 0.626446 C 4.931071 10.407126 13.121391 -0.410764 C 3.216108 8.914044 12.061689 -0.234323 C 4.090800 9.176264 13.048204 0.069483 C 4.280274 8.165405 14.137939 0.577607 C -1.661451 12.222083 10.174176 -0.188405 C -0.280327 12.193238 10.122171 0.108529 C -0.301207 11.023736 8.219482 0.106239 C -1.675368 11.018492 8.169848 -0.184897 C 9.042980 11.639560 9.168060 0.112044 C 7.556100 11.654900 9.178493 0.113482 C 6.828988 12.531240 9.940548 -0.174867 C 5.451448 12.525734 9.913676 0.102116 C 5.444767 10.795211 8.442677 0.109556 C 6.813529 10.757845 8.422918 -0.182080 C 4.595839 9.883079 3.006808 0.622067 C 1.077548 9.592014 5.037533 0.626453 C 2.559751 9.259388 5.217891 -0.410766 C 4.274713 10.752470 4.158189 -0.234323 C 3.400022 10.490249 5.144704 0.069483 C 3.210547 11.501108 6.234439 0.577608 C 9.152272 7.444431 2.270676 -0.188405 C 7.771149 7.473275 2.218671 0.108529 C 7.792029 8.642777 0.315982 0.106239 C 9.166189 8.648022 0.266348 -0.184898 C -1.552158 8.026953 1.264560 0.112044 C -0.065278 8.011613 1.274993 0.113482 C 0.661833 7.135273 2.037048 -0.174867 C 2.039373 7.140780 2.010176 0.102116 C 2.046055 8.871302 0.539177 0.109556 C 0.677293 8.908668 0.519418 -0.182080 C 5.912899 3.327574 4.896692 0.622067 C 2.394607 3.036510 2.865967 0.626444 C 3.876810 2.703883 2.685609 -0.410764 C 5.591773 4.196965 3.745311 -0.234323 C 4.717081 3.934745 2.758796 0.069483 C 4.527607 4.945604 1.669061 0.577607 C 10.469332 0.888926 5.632824 -0.188406 C 9.088208 0.917771 5.684829 0.108529 C 9.109088 2.087273 7.587518 0.106239 C 10.483249 2.092517 7.637152 -0.184898 C -0.235099 1.471449 6.638940 0.112044 C 1.251781 1.456109 6.628507 0.113482 C 1.978893 0.579769 5.866452 -0.174867 C 3.356433 0.585275 5.893324 0.102115 C 3.363114 2.315798 7.364323 0.109556 C 1.994352 2.353164 7.384082 -0.182080 C 4.212042 3.227930 12.800192 0.622069 C 7.730333 3.518995 10.769467 0.626449 C 6.248130 3.851621 10.589109 -0.410765 C 4.533168 2.358539 11.648811 -0.234323 C 5.407859 2.620760 10.662296 0.069483 C 5.597334 1.609901 9.572561 0.577608 C -0.344391 5.666578 13.536324 -0.188406 C 1.036732 5.637734 13.588329 0.108529 C 1.015852 4.468232 15.491018 0.106239 C -0.358308 4.462987 15.540652 -0.184898 C 10.360039 5.084056 14.542440 0.112044 C 8.873159 5.099396 14.532007 0.113482 C 8.146048 5.975736 13.769952 -0.174867 C 6.768508 5.970229 13.796824 0.102115 C 6.761826 4.239707 15.267823 0.109556 C 8.130588 4.202341 15.287582 -0.182080 N 4.750216 11.660407 9.156679 -0.221247 N 0.400848 11.643494 9.163950 -0.202540 N 2.740606 8.006107 1.253179 -0.221246 N 7.089973 8.023020 1.260450 -0.202539 N 4.057665 1.450602 6.650321 -0.221247 N 8.407033 1.467515 6.643050 -0.202539 N 6.067275 5.104902 14.553821 -0.221246 N 1.717908 5.087989 14.546550 -0.202539 O 7.227281 10.996990 13.336840 -0.387537 O 6.780369 9.057741 12.475833 -0.458154 O 2.891146 9.330974 9.770307 -0.497097 O 2.625581 10.996203 11.147254 -0.514048 O 4.952006 8.544838 15.132673 -0.535089 O 3.742372 7.044676 13.996308 -0.553511 O 0.263540 8.669524 5.433340 -0.387547 O 0.710452 10.608773 4.572333 -0.458157 O 4.599676 10.335540 1.866807 -0.497097 O 4.865240 8.670310 3.243754 -0.514047 O 2.538815 11.121676 7.229173 -0.535088 O 3.748450 12.621837 6.092808 -0.553511 O 1.580600 2.114019 2.470160 -0.387533 O 2.027512 4.053268 3.331167 -0.458155 O 5.916735 3.780035 6.036693 -0.497095 O 6.182300 2.114806 4.659746 -0.514047 O 3.855875 4.566171 0.674327 -0.535089 O 5.065509 6.066333 1.810692 -0.553511 O 8.544341 4.441485 10.373660 -0.387539 O 8.097429 2.502236 11.234667 -0.458158 O 4.208205 2.775469 13.940193 -0.497099 O 3.942641 4.440699 12.563246 -0.514050 O 6.269066 1.989333 8.577827 -0.535089 O 5.059431 0.489172 9.714192 -0.553511 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 2.558700 11.690169 9.149724 0.804469 105.163875 0.20821346E+04 0.68121905E+05 18.761202 15.395341 0.459439 1.978421 0.996966 48.701866 135.277959 0.438558 0.426875 -1.124274 -0.014501 0.000519 0.006062 0.015726 -0.004624 0.006787 0.057413 -0.230490 0.203277 -0.149527 0.017146 0.132381 23.301029 28.284786 -2.357923 1.843624 19.646926 -4.337572 21.971375 0.032238 2 Zn 4.932122 7.976345 1.246224 0.804469 105.163888 0.20821338E+04 0.68121872E+05 18.761204 15.395339 0.459436 1.978420 0.996966 48.701857 135.277940 0.438558 0.426875 -1.124274 0.014501 -0.000519 0.006062 0.015726 -0.004624 -0.006787 -0.057413 -0.230490 0.203277 -0.149527 0.017146 0.132381 23.301037 28.284812 -2.357926 -1.843625 19.646920 4.337571 21.971380 0.032239 3 Zn 6.249181 1.420840 6.657276 0.804469 105.163856 0.20821339E+04 0.68121879E+05 18.761206 15.395344 0.459437 1.978420 0.996966 48.701861 135.277966 0.438558 0.426876 -1.124274 0.014501 -0.000519 -0.006062 0.015726 -0.004624 0.006788 0.057413 -0.230490 0.203277 -0.149527 0.017146 0.132381 23.301037 28.284798 -2.357923 1.843626 19.646932 -4.337575 21.971379 0.032241 4 Zn 3.875759 5.134664 14.560776 0.804470 105.163880 0.20821334E+04 0.68121853E+05 18.761202 15.395337 0.459439 1.978421 0.996966 48.701854 135.277921 0.438558 0.426875 -1.124274 -0.014501 0.000518 -0.006062 0.015726 -0.004624 -0.006787 -0.057413 -0.230490 0.203277 -0.149527 0.017146 0.132381 23.301036 28.284811 -2.357924 -1.843625 19.646917 4.337572 21.971379 0.032238 5 H 4.800232 10.836249 13.981291 0.170905 1.004522 0.76284010E+01 0.73598643E+02 1.648694 1.609537 -0.821075 2.517656 0.999503 3.118662 8.501106 0.498506 1.273502 -0.713708 -0.005819 0.012629 0.025458 0.029008 0.001337 -0.004123 0.008944 -0.000627 0.014024 -0.009935 -0.001454 0.011390 1.657719 1.391883 -0.022000 -0.098283 1.548730 0.180160 2.032543 0.000534 6 H 4.653956 11.028981 12.430625 0.158569 1.004273 0.72691054E+01 0.70279263E+02 1.719330 1.620599 -1.067627 2.385610 0.997515 3.470775 9.919073 0.467583 1.354882 -0.692862 -0.012075 0.015064 -0.015058 0.024484 0.000613 -0.000158 -0.000181 -0.018756 -0.002119 -0.009047 -0.000707 0.009754 1.792929 1.494567 -0.125976 0.211605 1.835827 -0.569545 2.048391 -0.000320 7 H 2.767250 8.101292 12.108162 0.146104 0.982437 0.70921155E+01 0.67580036E+02 1.635453 1.557285 -1.106909 2.371566 0.997780 3.332092 9.199437 0.501270 1.282307 -0.708356 -0.013773 -0.031565 -0.001427 0.034468 0.008532 0.003149 0.003486 -0.002605 -0.019630 -0.007676 -0.005354 0.013030 1.680065 1.535799 0.330373 0.012781 2.002703 -0.233435 1.501693 0.001360 8 H -2.091999 12.633768 10.887862 0.134898 1.051362 0.76627512E+01 0.73574390E+02 1.645319 1.573421 -0.868523 2.483680 0.999336 3.168913 8.451538 0.526535 1.211537 -0.726973 -0.016323 0.014959 0.031046 0.038132 -0.001347 0.000014 0.015810 0.011168 0.016706 -0.018737 0.002819 0.015918 1.655042 1.791848 -0.143857 -0.273203 1.408312 0.208907 1.764966 -0.000053 9 H 0.190836 12.593124 10.818311 0.097071 1.184470 0.83831914E+01 0.82334500E+02 1.777152 1.636697 -0.931571 2.434033 0.998353 3.385542 9.137172 0.520445 1.198281 -0.728851 0.023466 0.017451 0.037119 0.047254 0.000171 0.002133 0.016425 0.014232 0.033886 -0.021123 0.001284 0.019838 1.846310 1.988902 0.308600 0.458563 1.622759 0.317906 1.927268 0.000022 10 H 0.163012 10.567473 7.555746 0.093249 1.192146 0.85378664E+01 0.86083523E+02 1.923013 1.753628 -1.253699 2.277770 0.994336 3.866230 11.347975 0.449757 1.350694 -0.692191 0.022074 -0.026142 -0.030983 0.046159 -0.005014 0.000175 0.009052 0.009434 0.009431 -0.012988 0.003292 0.009696 2.015406 2.147918 -0.335577 -0.585064 1.720245 0.434568 2.178056 -0.000410 11 H -2.115691 10.598940 7.465646 0.132546 1.086441 0.81662483E+01 0.80157477E+02 1.721681 1.656670 -0.849933 2.488369 0.999437 3.305202 9.093579 0.495113 1.260319 -0.715422 -0.014127 -0.017157 -0.027412 0.035289 0.001889 0.004120 0.010114 0.009777 0.013272 -0.012991 0.000594 0.012397 1.723163 1.859276 0.177742 0.226560 1.518364 0.264428 1.791850 -0.000038 12 H 9.907554 0.028844 10.484783 0.131791 1.099227 0.84570501E+01 0.84447141E+02 1.789523 1.728148 -1.029807 2.407034 0.997268 3.475538 9.912635 0.463197 1.324263 -0.700718 0.014950 0.022595 0.023336 0.035758 0.004444 0.002683 0.014163 0.008268 -0.005357 -0.016786 0.002417 0.014368 1.788655 1.894649 0.186493 0.194964 1.786379 0.263837 1.684938 -0.000112 13 H 7.623467 0.030155 10.435781 0.100612 1.119256 0.81601327E+01 0.81259374E+02 1.840742 1.714300 -1.191501 2.314744 0.995304 3.729878 10.840658 0.455431 1.350540 -0.692978 -0.020292 0.031127 0.030337 0.047969 -0.002499 -0.003549 0.011433 0.011462 0.010370 -0.014673 0.001870 0.012804 1.911768 1.954465 -0.470852 -0.307517 2.063652 0.332234 1.717188 0.000377 14 H 4.980521 10.178076 7.925630 0.095352 1.205170 0.88199366E+01 0.88113273E+02 1.830373 1.705359 -0.957730 2.424630 0.997825 3.470814 9.582708 0.495830 1.236509 -0.720011 -0.022021 -0.037691 -0.025354 0.050481 0.001910 0.001950 0.018947 -0.007216 -0.022870 -0.020501 -0.000133 0.020634 1.890358 1.970543 0.372984 0.418448 1.832908 0.368190 1.867622 0.000120 15 H 7.249709 10.125632 7.898758 0.131426 0.981837 0.70112320E+01 0.65290780E+02 1.516323 1.461128 -0.809120 2.506397 0.999709 3.034674 7.755605 0.576017 1.141862 -0.744022 0.014471 -0.028497 -0.018836 0.037098 -0.001558 -0.000479 0.014443 -0.000335 -0.016101 -0.016291 0.002327 0.013964 1.519166 1.616924 -0.185248 -0.181191 1.526232 0.249143 1.414343 0.000038 16 H 2.690589 8.830265 6.077792 0.170905 1.004534 0.76285199E+01 0.73600117E+02 1.648710 1.609552 -0.821094 2.517647 0.999503 3.118685 8.501203 0.498502 1.273506 -0.713707 0.005820 -0.012629 0.025458 0.029008 0.001336 0.004123 -0.008944 -0.000628 0.014025 -0.009935 -0.001455 0.011390 1.657735 1.391895 -0.022000 0.098284 1.548745 -0.180162 2.032564 0.000534 17 H 2.836866 8.637533 4.527125 0.158570 1.004271 0.72690996E+01 0.70279245E+02 1.719334 1.620602 -1.067632 2.385608 0.997515 3.470780 9.919114 0.467580 1.354889 -0.692861 0.012075 -0.015064 -0.015058 0.024484 0.000613 0.000158 0.000181 -0.018755 -0.002119 -0.009047 -0.000707 0.009754 1.792933 1.494571 -0.125976 -0.211606 1.835831 0.569547 2.048397 -0.000320 18 H 4.723571 11.565221 4.204662 0.146104 0.982437 0.70921118E+01 0.67579993E+02 1.635452 1.557285 -1.106908 2.371567 0.997780 3.332092 9.199437 0.501270 1.282307 -0.708356 0.013773 0.031565 -0.001426 0.034468 0.008532 -0.003149 -0.003486 -0.002604 -0.019630 -0.007676 -0.005354 0.013030 1.680065 1.535799 0.330373 -0.012781 2.002702 0.233435 1.501692 0.001360 19 H 9.582821 7.032745 2.984362 0.134898 1.051363 0.76627568E+01 0.73574462E+02 1.645320 1.573422 -0.868522 2.483680 0.999336 3.168913 8.451541 0.526535 1.211538 -0.726973 0.016323 -0.014959 0.031046 0.038132 -0.001347 -0.000014 -0.015810 0.011168 0.016707 -0.018737 0.002819 0.015918 1.655043 1.791850 -0.143858 0.273203 1.408313 -0.208907 1.764967 -0.000052 20 H 7.299985 7.073389 2.914811 0.097071 1.184471 0.83831991E+01 0.82334590E+02 1.777153 1.636698 -0.931571 2.434032 0.998353 3.385543 9.137174 0.520445 1.198280 -0.728851 -0.023466 -0.017451 0.037119 0.047254 0.000171 -0.002133 -0.016425 0.014232 0.033886 -0.021123 0.001284 0.019838 1.846310 1.988904 0.308600 -0.458563 1.622759 -0.317906 1.927268 0.000022 21 H 7.327810 9.099040 15.459246 0.093248 1.192152 0.85379225E+01 0.86084202E+02 1.923017 1.753632 -1.253707 2.277765 0.994336 3.866239 11.347997 0.449758 1.350690 -0.692191 -0.022074 0.026142 -0.030983 0.046158 -0.005014 -0.000175 -0.009051 0.009434 0.009431 -0.012988 0.003292 0.009695 2.015411 2.147924 -0.335578 0.585066 1.720248 -0.434569 2.178061 -0.000410 22 H -1.835487 9.067574 15.369146 0.132546 1.086441 0.81662462E+01 0.80157447E+02 1.721680 1.656669 -0.849932 2.488370 0.999437 3.305201 9.093574 0.495113 1.260318 -0.715422 0.014127 0.017157 -0.027412 0.035289 0.001889 -0.004120 -0.010114 0.009777 0.013272 -0.012991 0.000594 0.012397 1.723163 1.859276 0.177743 -0.226560 1.518363 -0.264428 1.791849 -0.000039 23 H 0.217387 6.526660 2.581283 0.131791 1.099229 0.84570666E+01 0.84447366E+02 1.789526 1.728151 -1.029808 2.407033 0.997268 3.475542 9.912657 0.463196 1.324265 -0.700718 -0.014950 -0.022595 0.023336 0.035758 0.004444 -0.002683 -0.014163 0.008268 -0.005358 -0.016786 0.002417 0.014368 1.788659 1.894652 0.186493 -0.194964 1.786382 -0.263838 1.684942 -0.000112 24 H 2.501473 6.525349 2.532281 0.100612 1.119256 0.81601367E+01 0.81259424E+02 1.840742 1.714300 -1.191501 2.314744 0.995304 3.729878 10.840659 0.455431 1.350540 -0.692978 0.020292 -0.031128 0.030337 0.047969 -0.002499 0.003549 -0.011434 0.011461 0.010370 -0.014673 0.001869 0.012804 1.911768 1.954465 -0.470852 0.307516 2.063653 -0.332234 1.717188 0.000377 25 H 2.510300 9.488437 0.022130 0.095352 1.205170 0.88199424E+01 0.88113342E+02 1.830373 1.705359 -0.957731 2.424629 0.997825 3.470815 9.582710 0.495830 1.236509 -0.720012 0.022021 0.037691 -0.025354 0.050481 0.001910 -0.001950 -0.018947 -0.007216 -0.022870 -0.020501 -0.000133 0.020634 1.890358 1.970543 0.372983 -0.418448 1.832908 -0.368191 1.867622 0.000120 26 H 0.241113 9.540881 -0.004742 0.131425 0.981837 0.70112258E+01 0.65290702E+02 1.516322 1.461127 -0.809120 2.506397 0.999709 3.034673 7.755599 0.576017 1.141861 -0.744022 -0.014471 0.028497 -0.018836 0.037098 -0.001558 0.000479 -0.014443 -0.000335 -0.016101 -0.016291 0.002327 0.013964 1.519165 1.616924 -0.185248 0.181191 1.526231 -0.249143 1.414342 0.000038 27 H 4.007649 2.274760 1.825709 0.170905 1.004523 0.76284077E+01 0.73598722E+02 1.648694 1.609538 -0.821077 2.517655 0.999503 3.118663 8.501109 0.498506 1.273502 -0.713708 0.005819 -0.012629 -0.025458 0.029008 0.001337 -0.004123 0.008944 -0.000627 0.014024 -0.009935 -0.001454 0.011389 1.657719 1.391883 -0.022000 -0.098283 1.548731 0.180160 2.032544 0.000534 28 H 4.153925 2.082028 3.376375 0.158569 1.004274 0.72691203E+01 0.70279442E+02 1.719332 1.620600 -1.067629 2.385609 0.997515 3.470778 9.919083 0.467583 1.354881 -0.692862 0.012075 -0.015064 0.015058 0.024484 0.000613 -0.000158 -0.000181 -0.018756 -0.002119 -0.009047 -0.000707 0.009754 1.792930 1.494569 -0.125976 0.211605 1.835829 -0.569546 2.048393 -0.000321 29 H 6.040631 5.009717 3.698838 0.146104 0.982438 0.70921272E+01 0.67580178E+02 1.635454 1.557287 -1.106912 2.371565 0.997780 3.332094 9.199446 0.501269 1.282307 -0.708356 0.013773 0.031565 0.001427 0.034468 0.008532 0.003149 0.003486 -0.002605 -0.019630 -0.007676 -0.005354 0.013030 1.680067 1.535801 0.330374 0.012781 2.002705 -0.233435 1.501694 0.001360 30 H 10.899880 0.477241 4.919138 0.134898 1.051363 0.76627560E+01 0.73574444E+02 1.645319 1.573422 -0.868524 2.483680 0.999336 3.168914 8.451540 0.526535 1.211536 -0.726973 0.016323 -0.014959 -0.031046 0.038132 -0.001347 0.000014 0.015810 0.011168 0.016706 -0.018737 0.002819 0.015918 1.655042 1.791849 -0.143857 -0.273203 1.408312 0.208907 1.764966 -0.000053 31 H 8.617045 0.517885 4.988689 0.097071 1.184471 0.83831956E+01 0.82334553E+02 1.777153 1.636698 -0.931571 2.434032 0.998353 3.385543 9.137176 0.520445 1.198281 -0.728851 -0.023466 -0.017451 -0.037119 0.047254 0.000171 0.002133 0.016425 0.014232 0.033886 -0.021123 0.001284 0.019838 1.846310 1.988903 0.308600 0.458563 1.622759 0.317906 1.927269 0.000022 32 H 8.644869 2.543536 8.251254 0.093248 1.192150 0.85379062E+01 0.86084015E+02 1.923017 1.753632 -1.253705 2.277766 0.994336 3.866237 11.347997 0.449757 1.350693 -0.692191 -0.022074 0.026142 0.030983 0.046158 -0.005014 0.000175 0.009052 0.009434 0.009430 -0.012988 0.003292 0.009696 2.015411 2.147923 -0.335578 -0.585066 1.720248 0.434569 2.178061 -0.000410 33 H -0.518428 2.512069 8.341354 0.132546 1.086443 0.81662701E+01 0.80157761E+02 1.721684 1.656673 -0.849934 2.488369 0.999437 3.305206 9.093600 0.495112 1.260321 -0.715422 0.014127 0.017157 0.027412 0.035289 0.001889 0.004120 0.010114 0.009777 0.013271 -0.012991 0.000594 0.012397 1.723167 1.859280 0.177743 0.226560 1.518367 0.264429 1.791854 -0.000039 34 H 1.534446 -0.028844 5.322217 0.131791 1.099227 0.84570408E+01 0.84447012E+02 1.789521 1.728146 -1.029805 2.407035 0.997268 3.475535 9.912619 0.463198 1.324262 -0.700718 -0.014950 -0.022595 -0.023336 0.035758 0.004444 0.002683 0.014164 0.008268 -0.005357 -0.016786 0.002417 0.014369 1.788653 1.894647 0.186492 0.194963 1.786376 0.263836 1.684936 -0.000112 35 H 3.818533 -0.030155 5.371219 0.100612 1.119262 0.81601908E+01 0.81260108E+02 1.840749 1.714306 -1.191509 2.314739 0.995304 3.729891 10.840711 0.455430 1.350541 -0.692978 0.020292 -0.031127 -0.030337 0.047968 -0.002499 -0.003549 0.011433 0.011462 0.010370 -0.014673 0.001870 0.012803 1.911776 1.954473 -0.470855 -0.307519 2.063661 0.332236 1.717194 0.000377 36 H 3.827360 2.932933 7.881370 0.095352 1.205172 0.88199545E+01 0.88113506E+02 1.830376 1.705361 -0.957732 2.424629 0.997825 3.470817 9.582722 0.495829 1.236510 -0.720011 0.022021 0.037691 0.025354 0.050481 0.001910 0.001950 0.018947 -0.007216 -0.022870 -0.020501 -0.000133 0.020634 1.890360 1.970546 0.372984 0.418449 1.832910 0.368191 1.867624 0.000120 37 H 1.558172 2.985377 7.908242 0.131426 0.981837 0.70112315E+01 0.65290781E+02 1.516324 1.461129 -0.809119 2.506397 0.999709 3.034674 7.755608 0.576016 1.141863 -0.744022 -0.014471 0.028497 0.018836 0.037098 -0.001558 -0.000479 0.014443 -0.000335 -0.016101 -0.016291 0.002327 0.013964 1.519167 1.616925 -0.185248 -0.181191 1.526232 0.249143 1.414343 0.000038 38 H 6.117292 4.280744 9.729209 0.170905 1.004529 0.76284662E+01 0.73599455E+02 1.648703 1.609546 -0.821088 2.517650 0.999503 3.118674 8.501159 0.498503 1.273505 -0.713707 -0.005819 0.012629 -0.025458 0.029008 0.001337 0.004123 -0.008944 -0.000627 0.014024 -0.009935 -0.001455 0.011390 1.657728 1.391890 -0.022000 0.098283 1.548739 -0.180161 2.032555 0.000534 39 H 5.971015 4.473476 11.279875 0.158569 1.004274 0.72691224E+01 0.70279486E+02 1.719334 1.620602 -1.067632 2.385607 0.997515 3.470781 9.919102 0.467582 1.354884 -0.692862 -0.012075 0.015064 0.015058 0.024484 0.000613 0.000158 0.000181 -0.018756 -0.002119 -0.009047 -0.000707 0.009754 1.792933 1.494570 -0.125976 -0.211606 1.835831 0.569547 2.048397 -0.000320 40 H 4.084310 1.545788 11.602338 0.146104 0.982438 0.70921236E+01 0.67580129E+02 1.635453 1.557286 -1.106913 2.371565 0.997780 3.332094 9.199442 0.501270 1.282306 -0.708356 -0.013773 -0.031565 0.001427 0.034468 0.008533 -0.003149 -0.003486 -0.002605 -0.019630 -0.007676 -0.005354 0.013030 1.680066 1.535800 0.330373 -0.012781 2.002704 0.233435 1.501693 0.001361 41 H -0.774940 6.078264 12.822638 0.134898 1.051364 0.76627670E+01 0.73574583E+02 1.645321 1.573423 -0.868523 2.483680 0.999336 3.168915 8.451547 0.526535 1.211537 -0.726973 -0.016323 0.014959 -0.031046 0.038132 -0.001347 -0.000014 -0.015810 0.011168 0.016706 -0.018738 0.002819 0.015918 1.655044 1.791851 -0.143858 0.273203 1.408314 -0.208907 1.764968 -0.000053 42 H 1.507896 6.037620 12.892189 0.097071 1.184470 0.83831926E+01 0.82334514E+02 1.777152 1.636697 -0.931571 2.434033 0.998353 3.385542 9.137172 0.520445 1.198281 -0.728851 0.023466 0.017451 -0.037119 0.047254 0.000171 -0.002133 -0.016425 0.014232 0.033886 -0.021123 0.001284 0.019838 1.846310 1.988903 0.308600 -0.458563 1.622759 -0.317906 1.927268 0.000022 43 H 1.480071 4.011969 0.347754 0.093248 1.192153 0.85379322E+01 0.86084332E+02 1.923019 1.753633 -1.253709 2.277764 0.994336 3.866241 11.348008 0.449758 1.350691 -0.692191 0.022074 -0.026142 0.030983 0.046158 -0.005014 -0.000175 -0.009051 0.009434 0.009430 -0.012988 0.003292 0.009695 2.015413 2.147926 -0.335579 0.585067 1.720249 -0.434570 2.178063 -0.000410 44 H -0.798632 4.043435 0.437854 0.132546 1.086443 0.81662679E+01 0.80157725E+02 1.721683 1.656672 -0.849933 2.488369 0.999437 3.305205 9.093593 0.495112 1.260320 -0.715422 -0.014127 -0.017157 0.027412 0.035289 0.001889 -0.004120 -0.010114 0.009777 0.013272 -0.012991 0.000594 0.012397 1.723166 1.859280 0.177743 -0.226561 1.518366 -0.264429 1.791853 -0.000039 45 H 8.590494 6.584349 13.225717 0.131791 1.099229 0.84570593E+01 0.84447256E+02 1.789524 1.728149 -1.029807 2.407033 0.997268 3.475539 9.912639 0.463197 1.324263 -0.700718 0.014950 0.022595 -0.023336 0.035758 0.004444 -0.002683 -0.014163 0.008268 -0.005357 -0.016786 0.002417 0.014369 1.788656 1.894650 0.186493 -0.194964 1.786380 -0.263837 1.684940 -0.000112 46 H 6.306408 6.585660 13.274719 0.100612 1.119259 0.81601631E+01 0.81259761E+02 1.840746 1.714304 -1.191504 2.314742 0.995304 3.729883 10.840682 0.455430 1.350541 -0.692978 -0.020292 0.031127 -0.030337 0.047969 -0.002499 0.003549 -0.011433 0.011462 0.010370 -0.014673 0.001870 0.012804 1.911773 1.954469 -0.470854 0.307517 2.063657 -0.332235 1.717191 0.000377 47 H 6.297581 3.622572 -0.022130 0.095352 1.205171 0.88199480E+01 0.88113418E+02 1.830374 1.705360 -0.957731 2.424630 0.997825 3.470816 9.582716 0.495830 1.236509 -0.720011 -0.022021 -0.037691 0.025354 0.050481 0.001910 -0.001950 -0.018947 -0.007216 -0.022870 -0.020501 -0.000133 0.020634 1.890359 1.970544 0.372984 -0.418449 1.832909 -0.368191 1.867623 0.000120 48 H 8.566768 3.570128 0.004742 0.131426 0.981837 0.70112277E+01 0.65290733E+02 1.516323 1.461128 -0.809119 2.506397 0.999709 3.034673 7.755603 0.576016 1.141862 -0.744022 0.014471 -0.028497 0.018836 0.037098 -0.001558 0.000479 -0.014443 -0.000335 -0.016101 -0.016291 0.002327 0.013964 1.519166 1.616925 -0.185248 0.181191 1.526232 -0.249143 1.414343 0.000038 49 C 2.894982 9.783435 10.910308 0.622068 22.516797 0.24171370E+03 0.49571940E+04 7.441142 5.533834 -0.154812 2.016227 0.999280 21.713942 60.273120 0.628621 0.475097 -1.019280 -0.009650 0.017095 -0.009745 0.021916 0.044544 -0.004535 -0.007831 0.130941 -0.183368 -0.063859 -0.046147 0.110006 9.211420 5.023123 -1.766826 2.110085 9.669639 -4.261577 12.941498 -0.006330 50 C 6.413274 10.074499 12.941033 0.626446 18.964617 0.25247378E+03 0.52493748E+04 6.652347 5.759673 -0.267751 1.978816 0.999403 22.027897 62.136567 0.597866 0.492732 -1.007183 0.011608 0.000183 -0.001384 0.011692 -0.001020 0.010884 -0.053483 -0.000627 0.207269 -0.057432 -0.035208 0.092640 6.851670 8.468620 0.244019 -0.082996 7.615610 0.615707 4.470780 -0.006535 51 C 4.931071 10.407126 13.121391 -0.410764 30.445022 0.50030722E+03 0.12237880E+05 8.510575 7.449387 -0.427511 1.839424 0.998177 32.241156 95.953986 0.602006 0.415945 -1.059691 -0.037529 -0.044781 -0.007013 0.058847 0.019566 0.000433 0.026450 -0.041071 -0.037553 -0.031366 -0.014048 0.045414 9.042877 9.777973 0.895336 0.030839 9.148210 -1.758524 8.202448 0.008842 52 C 3.216108 8.914044 12.061689 -0.234323 41.832876 0.48131862E+03 0.11596549E+05 10.528305 7.349142 0.086921 1.997486 0.999359 30.371772 88.122534 0.604141 0.420796 -1.062410 -0.003265 -0.005215 -0.028766 0.029417 -0.018418 -0.060105 0.051623 0.003631 -0.122885 -0.089741 0.001995 0.087747 13.579956 9.334266 -1.065678 5.741217 12.258642 -7.466361 19.146959 0.044507 53 C 4.090800 9.176264 13.048204 0.069483 36.608529 0.43929108E+03 0.10292049E+05 9.632351 7.017023 -0.032291 1.996446 0.999191 26.745186 75.251648 0.621974 0.420324 -1.068171 0.044907 0.081432 -0.030694 0.097928 0.015731 -0.018404 0.032399 -0.015578 -0.047594 -0.048050 0.011625 0.036425 11.865683 9.263515 1.375232 3.743037 11.705793 -5.193089 14.627742 0.046073 54 C 4.280274 8.165405 14.137939 0.577607 23.824540 0.25699631E+03 0.53876279E+04 7.725129 5.742954 -0.179395 1.992886 0.999034 23.101369 66.251698 0.607100 0.481255 -1.009289 0.017687 -0.048965 0.052012 0.073591 -0.021845 -0.045473 0.041574 0.085060 -0.093402 -0.073696 -0.015458 0.089154 9.298612 6.271439 1.176129 1.992329 10.538206 -2.558884 11.086191 -0.000099 55 C -1.661451 12.222083 10.174176 -0.188405 32.730167 0.42775427E+03 0.10006075E+05 8.894187 6.895060 0.258754 2.059920 0.999738 29.234989 83.570019 0.628237 0.416786 -1.064999 0.007641 -0.011979 0.007584 0.016106 -0.012691 -0.012223 0.012390 -0.022620 0.024318 -0.022643 -0.004698 0.027341 10.359587 17.767177 0.679312 0.626044 5.453297 1.373806 7.858289 0.000281 56 C -0.280327 12.193238 10.122171 0.108529 25.526720 0.30559340E+03 0.65952690E+04 7.620941 5.875646 0.183445 2.083056 0.999789 25.312357 70.306102 0.669914 0.423642 -1.056930 0.002318 -0.030329 -0.035176 0.046503 0.010514 0.009747 -0.013116 -0.064963 0.045051 -0.044031 0.009862 0.034169 8.827583 14.136433 0.336133 0.034207 5.090750 1.565652 7.255567 -0.000033 57 C -0.301207 11.023736 8.219482 0.106239 26.715992 0.32801027E+03 0.72423547E+04 8.011558 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68.668703 0.750806 0.352630 -1.145248 -0.005967 0.005579 0.004993 0.009574 -0.012470 0.008546 -0.007425 -0.073287 -0.142749 -0.049756 -0.013433 0.063190 8.524764 6.362968 -2.210454 1.128252 11.379841 -3.045286 7.831485 0.096900 137 O 3.855875 4.566171 0.674327 -0.535089 41.526758 0.62445452E+03 0.15638678E+05 9.692886 7.873922 -0.217057 1.989138 0.993048 28.001706 75.989983 0.656892 0.372317 -1.124724 0.003318 0.006040 0.008792 0.011170 -0.008750 0.010218 0.036026 0.079274 0.085698 -0.068917 0.024471 0.044446 11.282784 9.733730 0.672443 3.751813 6.784151 0.135536 17.330472 0.009898 138 O 5.065509 6.066333 1.810692 -0.553511 42.900869 0.63390683E+03 0.15940367E+05 9.862969 7.921036 -0.179497 1.991631 0.994184 28.385350 77.271328 0.656241 0.371167 -1.125225 -0.015377 -0.006995 0.001127 0.016931 0.009784 -0.029738 0.031147 -0.024431 -0.158574 -0.073610 0.025355 0.048255 11.377475 8.706868 3.072887 0.135382 18.407825 -1.075102 7.017732 0.010098 139 O 8.544341 4.441485 10.373660 -0.387539 22.846345 0.35232237E+03 0.75952599E+04 6.193863 5.671797 0.951125 2.370649 0.999603 25.182223 62.009699 0.829796 0.342399 -1.156373 -0.046124 -0.023618 0.001961 0.051857 -0.036779 0.014029 -0.053958 -0.034549 -0.175330 -0.081260 -0.008040 0.089299 6.307275 6.591146 2.424159 -0.691407 7.228293 -0.132687 5.102386 0.480165 140 O 8.097429 2.502236 11.234667 -0.458158 24.086847 0.39031126E+03 0.86740425E+04 6.503399 6.091258 0.817998 2.336217 0.998402 25.749872 65.399237 0.773146 0.356479 -1.139284 -0.027346 0.014538 -0.011178 0.032926 -0.007002 -0.008433 0.014058 -0.144286 0.111254 -0.091496 0.029158 0.062338 6.535332 5.460652 -1.557034 0.539356 8.821075 -0.363176 5.324268 0.164930 141 O 4.208205 2.775469 13.940193 -0.497099 25.418705 0.39021842E+03 0.86487346E+04 6.713629 6.000974 0.755669 2.302368 0.998893 26.175358 65.823981 0.798536 0.346072 -1.150770 -0.003635 0.012034 -0.006220 0.014026 0.013953 0.006241 -0.010857 0.096388 0.140232 -0.074661 0.025829 0.048832 7.215177 4.760589 -0.020806 -0.639712 5.940963 0.367941 10.943979 0.089542 142 O 3.942641 4.440699 12.563246 -0.514050 29.507075 0.46298062E+03 0.10710811E+05 7.544163 6.598195 0.451845 2.204026 0.997579 26.717382 68.668787 0.750806 0.352630 -1.145249 0.005967 -0.005579 0.004993 0.009574 -0.012470 -0.008546 0.007425 -0.073287 -0.142756 -0.049759 -0.013432 0.063191 8.524775 6.362976 -2.210456 -1.128256 11.379850 3.045291 7.831498 0.096889 143 O 6.269066 1.989333 8.577827 -0.535089 41.526723 0.62445388E+03 0.15638658E+05 9.692880 7.873918 -0.217056 1.989139 0.993048 28.001695 75.989942 0.656893 0.372317 -1.124724 -0.003318 -0.006040 0.008792 0.011170 -0.008750 -0.010218 -0.036026 0.079274 0.085697 -0.068917 0.024471 0.044446 11.282776 9.733725 0.672440 -3.751809 6.784146 -0.135532 17.330458 0.009898 144 O 5.059431 0.489172 9.714192 -0.553511 42.900881 0.63390725E+03 0.15940380E+05 9.862971 7.921039 -0.179498 1.991630 0.994184 28.385354 77.271344 0.656241 0.371167 -1.125225 0.015377 0.006995 0.001127 0.016931 0.009784 0.029738 -0.031147 -0.024431 -0.158574 -0.073610 0.025355 0.048255 11.377477 8.706872 3.072890 -0.135381 18.407825 1.075105 7.017734 0.010098 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.926554 The total net atomic charge of the unit cell is -0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 93292 The rms potential error without charges in kcal/mol is= 4.79211 The rms potential error with partial charges in kcal/mol is= 0.47624 The RRMSE value at monopole order= 0.09938 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.47098 The RRMSE value at monopole order with cloud penetration is= 0.09828 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34455 The RRMSE value at dipole order= 0.07190 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33621 The RRMSE value at dipole order with cloud penetration= 0.07016 ****************************************************** 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.