81 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.262000 0.000000 0.000000 }, { 0.000000 15.512000 0.000000 }, { 0.000000 -7.756000 13.433786 }] Zn 5.325205 3.878000 6.716893 0.735250 Zn 1.150517 -3.878000 6.716893 0.735251 Zn 3.237892 7.756000 0.000000 0.735220 H 1.348835 6.556147 8.085796 0.133653 H 2.668238 4.693931 7.912500 0.095793 H 5.498036 6.745393 6.205066 0.089866 H 4.283208 8.678188 6.403886 0.129060 H 3.436147 11.480431 3.713098 0.133673 H 4.755551 12.261460 5.412472 0.095803 H 1.323348 9.757048 4.489571 0.089831 H 0.108520 8.962834 2.716312 0.129051 H 5.523522 5.231422 1.634892 0.133662 H 0.580926 6.312608 0.108814 0.095826 H 3.410724 6.765559 2.739149 0.089842 H 2.195896 5.626978 4.313589 0.129074 H 1.348835 1.199853 5.347990 0.133653 H 2.668238 3.062069 5.521286 0.095793 H 5.498036 1.010607 7.228720 0.089866 H 4.283208 -0.922188 7.029900 0.129060 H 3.436147 -3.724431 9.720688 0.133673 H 4.755551 -4.505460 8.021314 0.095803 H 1.323348 -2.001048 8.944215 0.089831 H 0.108520 -1.206834 10.717474 0.129051 H 5.523522 2.524578 11.798894 0.133662 H 0.580926 1.443392 13.324972 0.095826 H 3.410724 0.990441 10.694637 0.089842 H 2.195896 2.129022 9.120197 0.129074 C 1.798446 9.073744 7.285142 0.560585 C 2.668238 7.829682 7.226033 0.030719 C 2.192952 6.615092 7.698903 -0.145928 C 2.988226 5.502882 7.586059 0.099231 C 4.653918 6.710491 6.593302 0.093254 C 3.923769 7.870789 6.695399 -0.137850 C 3.885759 9.528246 1.933122 0.560611 C 4.755551 10.099088 3.040066 0.030706 C 4.280265 11.115899 3.855497 -0.145951 C 5.075539 11.574279 4.875121 0.099261 C 0.479231 10.110722 4.325679 0.093330 C 6.011082 9.618991 3.269784 -0.137891 C 5.973134 4.666010 4.215522 0.560380 C 0.580926 5.339230 3.167687 0.030761 C 0.105640 5.537008 1.879387 -0.145896 C 0.900914 6.190839 0.972606 0.099117 C 2.566606 6.446787 2.514805 0.093278 C 1.836457 5.778220 3.468604 -0.137893 C 1.798446 -1.317744 6.148644 0.560585 C 2.668238 -0.073682 6.207753 0.030719 C 2.192952 1.140908 5.734883 -0.145928 C 2.988226 2.253118 5.847727 0.099231 C 4.653918 1.045509 6.840484 0.093254 C 3.923769 -0.114789 6.738387 -0.137850 C 3.885759 -1.772246 11.500664 0.560611 C 4.755551 -2.343088 10.393720 0.030706 C 4.280265 -3.359899 9.578289 -0.145951 C 5.075539 -3.818279 8.558665 0.099261 C 0.479231 -2.354722 9.108107 0.093330 C 6.011082 -1.862991 10.164002 -0.137891 C 5.973134 3.089990 9.218264 0.560380 C 0.580926 2.416770 10.266099 0.030761 C 0.105640 2.218992 11.554399 -0.145896 C 0.900914 1.565161 12.461180 0.099117 C 2.566606 1.309213 10.918981 0.093278 C 1.836457 1.977780 9.965182 -0.137893 N 4.198045 5.531657 7.031378 -0.213255 N 0.023357 11.079524 5.127542 -0.213277 N 2.110732 6.656820 1.274866 -0.213176 N 4.198045 2.224343 6.402408 -0.213255 N 0.023357 -3.323524 8.306244 -0.213277 N 2.110732 1.099180 12.158920 -0.213176 O 2.400851 10.158576 6.977374 -0.554257 O 0.608040 8.976794 7.517547 -0.548500 O 4.488163 8.719295 1.147514 -0.554292 O 2.695353 9.777989 1.900881 -0.548483 O 0.313538 4.390129 5.308898 -0.554160 O 4.782728 4.513216 4.015359 -0.548421 O 2.400851 -2.402576 6.456412 -0.554257 O 0.608040 -1.220794 5.916239 -0.548500 O 4.488163 -0.963295 12.286272 -0.554292 O 2.695353 -2.021989 11.532905 -0.548483 O 0.313538 3.365871 8.124888 -0.554160 O 4.782728 3.242784 9.418427 -0.548421 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 5.325205 3.878000 6.716893 0.735250 103.389859 0.21382825E+04 0.70294361E+05 17.929831 15.043601 0.258927 1.924748 0.997095 49.078566 135.819104 0.469441 0.396890 -1.147075 0.098187 0.000000 0.000000 0.098187 0.000000 -0.000000 -0.022811 0.084776 0.039268 -0.056419 0.020576 0.035843 21.793373 17.028861 0.000000 -0.000000 27.209047 -7.467018 21.142210 -0.000004 2 Zn 1.150517 -3.878000 6.716893 0.735251 103.387821 0.21382278E+04 0.70292095E+05 17.929557 15.043378 0.258775 1.924720 0.997096 49.078138 135.817342 0.469446 0.396888 -1.147076 0.098180 0.000000 -0.000000 0.098180 -0.000000 0.000000 -0.015447 0.018334 -0.159425 -0.056376 0.020638 0.035738 21.793032 17.028697 -0.000000 -0.000000 29.124833 6.360487 19.225567 -0.000004 3 Zn 3.237892 7.756000 0.000000 0.735220 103.392068 0.21383048E+04 0.70295331E+05 17.930092 15.043701 0.259000 1.924765 0.997095 49.079067 135.821056 0.469438 0.396891 -1.147073 0.098261 0.000000 0.000000 0.098261 0.000000 -0.000000 0.038306 0.058062 -0.041025 -0.056476 0.020608 0.035868 21.793823 17.028883 -0.000000 -0.000000 16.192650 1.107209 32.159935 -0.000004 4 H 1.348835 6.556147 8.085796 0.133653 1.163363 0.85973904E+01 0.85280430E+02 1.782196 1.683332 -1.043310 2.398458 0.997580 3.350775 9.196349 0.499596 1.235959 -0.720620 -0.033935 -0.003119 0.018864 0.038951 0.005214 -0.012785 -0.004087 0.008331 -0.008678 -0.012123 -0.004927 0.017050 1.813566 2.307133 0.043458 -0.311198 1.620203 -0.072998 1.513362 -0.000001 5 H 2.668238 4.693931 7.912500 0.095793 1.143883 0.78914475E+01 0.77996853E+02 1.870743 1.685762 -1.212311 2.300696 0.994923 3.769446 10.945852 0.458900 1.350415 -0.692389 -0.018725 -0.037158 0.019747 0.046058 0.000722 -0.009803 -0.005374 -0.010447 -0.009423 -0.013737 0.002549 0.011188 2.008832 1.717038 0.348572 -0.168063 2.700511 -0.491540 1.608948 -0.000001 6 H 5.498036 6.745393 6.205066 0.089866 1.092159 0.78714649E+01 0.77750998E+02 1.811217 1.683200 -1.167433 2.317676 0.995138 3.788807 10.999090 0.459419 1.349730 -0.692468 0.041530 0.008276 -0.019736 0.046719 0.002438 -0.012502 -0.007432 0.006176 -0.020224 -0.016004 -0.000306 0.016310 1.883194 2.481033 -0.004006 -0.399996 1.596210 0.010194 1.572338 -0.000001 7 H 4.283208 8.678188 6.403886 0.129060 0.954054 0.67157173E+01 0.64220475E+02 1.700720 1.590334 -1.293089 2.278220 0.993848 3.698079 10.818210 0.453533 1.412264 -0.679691 0.017113 0.032398 -0.006355 0.037187 0.006834 -0.007164 -0.004230 -0.003020 -0.016766 -0.010098 -0.003023 0.013121 1.765360 1.652627 0.282238 -0.114025 2.238064 -0.204380 1.405391 -0.000001 8 H 3.436147 11.480431 3.713098 0.133673 1.163401 0.85977459E+01 0.85285053E+02 1.782250 1.683379 -1.043293 2.398462 0.997580 3.350817 9.196599 0.499583 1.235977 -0.720615 -0.033922 0.017884 -0.006728 0.038933 -0.013676 0.001876 0.002122 0.004931 -0.018946 -0.012120 -0.004934 0.017055 1.813624 2.307216 -0.291250 0.117966 1.603339 0.082767 1.530317 -0.000001 9 H 4.755551 12.261460 5.412472 0.095803 1.143787 0.78906382E+01 0.77986832E+02 1.870644 1.685682 -1.212262 2.300736 0.994926 3.769247 10.945122 0.458909 1.350424 -0.692388 -0.018734 0.035670 0.022310 0.046055 -0.008845 0.004276 0.006985 -0.007655 -0.001064 -0.013730 0.002543 0.011187 2.008720 1.716950 -0.319807 -0.217823 2.307390 0.718371 2.001821 -0.000001 10 H 1.323348 9.757048 4.489571 0.089831 1.092363 0.78732531E+01 0.77773654E+02 1.811485 1.683420 -1.167815 2.317486 0.995130 3.789341 11.001260 0.459374 1.349776 -0.692457 0.041544 -0.021222 0.002689 0.046728 -0.012050 0.004144 0.006755 0.005018 -0.023729 -0.016007 -0.000307 0.016314 1.883488 2.481494 -0.344502 0.203524 1.569687 0.005237 1.599281 -0.000001 11 H 0.108520 8.962834 2.716312 0.129051 0.954163 0.67165535E+01 0.64228585E+02 1.700625 1.590259 -1.293110 2.278185 0.993849 3.698004 10.816962 0.453632 1.411953 -0.679748 0.017124 -0.021709 -0.024884 0.037198 -0.009627 -0.002336 0.006394 0.000726 -0.005489 -0.010099 -0.003023 0.013122 1.765253 1.652541 -0.239835 -0.187384 1.790439 0.462688 1.852779 -0.000001 12 H 5.523522 5.231422 1.634892 0.133662 1.163263 0.85964717E+01 0.85269183E+02 1.782111 1.683256 -1.043141 2.398542 0.997582 3.350637 9.195906 0.499601 1.235979 -0.720616 -0.033935 -0.014772 -0.012142 0.038951 0.008464 0.010897 0.001965 0.011994 0.002315 -0.012117 -0.004921 0.017038 1.813479 2.307010 0.247756 0.193217 1.476793 -0.009764 1.656634 -0.000001 13 H 0.580926 6.312608 0.108814 0.095826 1.143654 0.78896554E+01 0.77975181E+02 1.870552 1.685618 -1.212563 2.300634 0.994917 3.769112 10.944819 0.458898 1.350490 -0.692375 -0.018733 0.001471 -0.042047 0.046055 0.008127 0.005525 -0.001619 0.001664 0.026907 -0.013738 0.002549 0.011190 2.008609 1.716876 -0.028729 0.385813 1.456037 -0.226849 2.852914 -0.000001 14 H 3.410724 6.765559 2.739149 0.089842 1.092304 0.78727262E+01 0.77766540E+02 1.811361 1.683320 -1.167634 2.317576 0.995134 3.789135 11.000246 0.459408 1.349707 -0.692472 0.041539 0.012942 0.017047 0.046729 0.009611 0.008358 0.000670 0.017883 0.014876 -0.016005 -0.000301 0.016306 1.883351 2.481272 0.348462 0.196556 1.587253 -0.015436 1.581528 -0.000001 15 H 2.195896 5.626978 4.313589 0.129074 0.953941 0.67148221E+01 0.64210375E+02 1.700665 1.590292 -1.292881 2.278339 0.993852 3.697909 10.817913 0.453508 1.412376 -0.679671 0.017105 -0.010677 0.031242 0.037184 0.002782 0.009497 -0.002175 0.008047 0.016464 -0.010093 -0.003019 0.013111 1.765299 1.652577 -0.042365 0.301413 1.436524 -0.258351 2.206795 -0.000001 16 H 1.348835 1.199853 5.347990 0.133653 1.163363 0.85973889E+01 0.85280409E+02 1.782195 1.683331 -1.043310 2.398458 0.997580 3.350775 9.196348 0.499597 1.235959 -0.720620 -0.033935 0.003119 -0.018864 0.038951 -0.005214 0.012785 -0.004087 0.008331 -0.008678 -0.012123 -0.004927 0.017050 1.813566 2.307132 -0.043458 0.311198 1.620202 -0.072998 1.513362 -0.000001 17 H 2.668238 3.062069 5.521286 0.095793 1.143884 0.78914514E+01 0.77996898E+02 1.870743 1.685763 -1.212312 2.300695 0.994923 3.769447 10.945854 0.458900 1.350415 -0.692389 -0.018725 0.037158 -0.019747 0.046058 -0.000722 0.009803 -0.005374 -0.010447 -0.009423 -0.013737 0.002549 0.011188 2.008832 1.717038 -0.348572 0.168063 2.700511 -0.491540 1.608948 -0.000001 18 H 5.498036 1.010607 7.228720 0.089866 1.092159 0.78714644E+01 0.77750990E+02 1.811217 1.683200 -1.167433 2.317676 0.995138 3.788807 10.999089 0.459419 1.349730 -0.692469 0.041530 -0.008276 0.019736 0.046719 -0.002438 0.012502 -0.007432 0.006176 -0.020224 -0.016004 -0.000306 0.016310 1.883194 2.481033 0.004006 0.399996 1.596210 0.010194 1.572338 -0.000001 19 H 4.283208 -0.922188 7.029900 0.129060 0.954054 0.67157172E+01 0.64220475E+02 1.700720 1.590334 -1.293089 2.278219 0.993848 3.698079 10.818210 0.453533 1.412264 -0.679691 0.017113 -0.032398 0.006355 0.037187 -0.006834 0.007164 -0.004230 -0.003020 -0.016766 -0.010098 -0.003023 0.013121 1.765360 1.652627 -0.282238 0.114025 2.238064 -0.204380 1.405391 -0.000001 20 H 3.436147 -3.724431 9.720688 0.133673 1.163401 0.85977444E+01 0.85285032E+02 1.782250 1.683379 -1.043293 2.398462 0.997580 3.350817 9.196598 0.499583 1.235977 -0.720615 -0.033922 -0.017884 0.006728 0.038933 0.013676 -0.001876 0.002122 0.004931 -0.018946 -0.012120 -0.004934 0.017055 1.813624 2.307216 0.291250 -0.117966 1.603338 0.082767 1.530317 -0.000001 21 H 4.755551 -4.505460 8.021314 0.095803 1.143787 0.78906382E+01 0.77986832E+02 1.870644 1.685682 -1.212262 2.300736 0.994926 3.769247 10.945122 0.458909 1.350424 -0.692388 -0.018734 -0.035670 -0.022310 0.046055 0.008845 -0.004276 0.006985 -0.007655 -0.001064 -0.013730 0.002543 0.011187 2.008720 1.716950 0.319807 0.217823 2.307390 0.718371 2.001821 -0.000001 22 H 1.323348 -2.001048 8.944215 0.089831 1.092363 0.78732531E+01 0.77773654E+02 1.811485 1.683420 -1.167815 2.317486 0.995130 3.789341 11.001260 0.459374 1.349776 -0.692457 0.041544 0.021222 -0.002689 0.046728 0.012050 -0.004144 0.006755 0.005018 -0.023729 -0.016007 -0.000307 0.016314 1.883488 2.481494 0.344502 -0.203524 1.569687 0.005237 1.599281 -0.000001 23 H 0.108520 -1.206834 10.717474 0.129051 0.954163 0.67165535E+01 0.64228585E+02 1.700625 1.590259 -1.293110 2.278185 0.993849 3.698004 10.816962 0.453632 1.411953 -0.679748 0.017124 0.021709 0.024884 0.037198 0.009627 0.002336 0.006394 0.000726 -0.005489 -0.010099 -0.003023 0.013122 1.765253 1.652541 0.239835 0.187384 1.790439 0.462688 1.852779 -0.000001 24 H 5.523522 2.524578 11.798894 0.133662 1.163263 0.85964715E+01 0.85269178E+02 1.782110 1.683255 -1.043141 2.398542 0.997582 3.350637 9.195905 0.499601 1.235979 -0.720616 -0.033935 0.014772 0.012142 0.038951 -0.008464 -0.010897 0.001965 0.011994 0.002315 -0.012117 -0.004921 0.017038 1.813479 2.307010 -0.247756 -0.193217 1.476792 -0.009764 1.656634 -0.000001 25 H 0.580926 1.443392 13.324972 0.095826 1.143654 0.78896547E+01 0.77975174E+02 1.870552 1.685618 -1.212563 2.300634 0.994917 3.769112 10.944820 0.458898 1.350491 -0.692375 -0.018733 -0.001471 0.042047 0.046055 -0.008127 -0.005525 -0.001619 0.001664 0.026907 -0.013738 0.002549 0.011190 2.008609 1.716876 0.028729 -0.385813 1.456038 -0.226849 2.852914 -0.000001 26 H 3.410724 0.990441 10.694637 0.089842 1.092304 0.78727262E+01 0.77766540E+02 1.811361 1.683320 -1.167634 2.317576 0.995134 3.789135 11.000246 0.459408 1.349707 -0.692472 0.041539 -0.012942 -0.017047 0.046729 -0.009611 -0.008358 0.000670 0.017883 0.014876 -0.016005 -0.000301 0.016306 1.883351 2.481272 -0.348462 -0.196556 1.587253 -0.015436 1.581528 -0.000001 27 H 2.195896 2.129022 9.120197 0.129074 0.953941 0.67148224E+01 0.64210380E+02 1.700666 1.590292 -1.292881 2.278339 0.993852 3.697909 10.817914 0.453508 1.412377 -0.679671 0.017105 0.010677 -0.031242 0.037184 -0.002782 -0.009497 -0.002175 0.008047 0.016464 -0.010093 -0.003019 0.013111 1.765299 1.652577 0.042365 -0.301413 1.436525 -0.258351 2.206795 -0.000001 28 C 1.798446 9.073744 7.285142 0.560585 23.467230 0.25416476E+03 0.52656351E+04 7.466198 5.590956 -0.021258 2.043357 0.999369 22.465692 62.182249 0.641036 0.461199 -1.029366 -0.013600 0.059550 0.009508 0.061819 0.016551 0.027549 0.017768 -0.006014 0.295521 -0.066772 -0.039356 0.106129 8.944169 9.953040 -2.031419 -0.649804 12.648334 -0.290663 4.231134 -0.000000 29 C 2.668238 7.829682 7.226033 0.030719 34.887713 0.40804343E+03 0.93644322E+04 9.252445 6.704833 0.103700 2.046845 0.999164 26.247110 72.563699 0.645997 0.413143 -1.075164 0.022252 -0.030626 0.005568 0.038264 0.023333 0.021794 0.008335 0.016302 0.070664 -0.037163 -0.004561 0.041725 11.467304 11.990315 -3.643838 -1.746930 16.944507 -0.976106 5.467091 0.000001 30 C 2.192952 6.615092 7.698903 -0.145928 32.114808 0.41524695E+03 0.96684655E+04 8.824749 6.838105 0.083179 2.008356 0.999482 29.041211 83.576629 0.622958 0.422276 -1.058582 0.005678 0.006879 0.001982 0.009137 0.012203 0.002321 0.005598 0.029480 0.070879 -0.031317 0.006386 0.024931 10.178368 10.097067 -1.658119 -1.494839 14.998045 -1.500205 5.439992 0.000001 31 C 2.988226 5.502882 7.586059 0.099231 27.337625 0.33085485E+03 0.73097409E+04 8.083270 6.197454 0.049991 2.040514 0.999029 26.003702 73.935832 0.636827 0.435332 -1.046015 0.039756 0.023466 -0.017070 0.049219 0.034418 0.013988 0.002660 0.015743 0.110853 -0.054278 0.010897 0.043381 9.371208 10.047973 -1.368780 -1.806925 12.690548 -1.579067 5.375103 -0.000000 32 C 4.653918 6.710491 6.593302 0.093254 27.472332 0.33781924E+03 0.74953639E+04 8.075175 6.236516 0.109801 2.054485 0.999578 26.128536 74.215030 0.639391 0.431749 -1.049188 -0.029684 -0.025739 0.030326 0.049631 0.024970 0.009124 0.006382 0.035499 0.105614 -0.048265 0.008483 0.039782 9.373342 10.014442 -1.349538 -1.893203 12.902436 -0.932089 5.203146 0.000002 33 C 3.923769 7.870789 6.695399 -0.137850 33.195467 0.43164400E+03 0.10166792E+05 9.098823 7.027266 0.028861 1.994118 0.999474 29.171470 84.947902 0.606135 0.429021 -1.052451 0.004268 -0.001563 0.025683 0.026082 0.016811 0.021506 0.008215 -0.003605 0.079973 -0.032555 -0.007258 0.039813 10.533856 12.287657 -2.451962 -2.036809 13.852121 -0.326968 5.461790 0.000002 34 C 3.885759 9.528246 1.933122 0.560611 23.468327 0.25417666E+03 0.52659677E+04 7.466596 5.591197 -0.021198 2.043376 0.999371 22.466181 62.185060 0.641000 0.461217 -1.029351 -0.013570 -0.021574 -0.056346 0.061843 0.015586 -0.028141 -0.071561 -0.099199 0.016036 -0.066802 -0.039334 0.106136 8.944717 9.953534 0.453047 2.084384 6.587562 3.790419 10.293056 -0.000000 35 C 4.755551 10.099088 3.040066 0.030706 34.888943 0.40805723E+03 0.93648427E+04 9.252665 6.704938 0.103594 2.046803 0.999164 26.247714 72.566101 0.645992 0.413142 -1.075163 0.022259 0.020130 0.023735 0.038263 0.007249 -0.031137 -0.022961 -0.009082 -0.005552 -0.037165 -0.004580 0.041745 11.467643 11.990638 0.309093 4.029304 9.182023 5.458122 13.230269 0.000001 36 C 4.280265 11.115899 3.855497 -0.145951 32.114961 0.41524671E+03 0.96684725E+04 8.824824 6.838136 0.083100 2.008331 0.999482 29.041220 83.577097 0.622951 0.422280 -1.058578 0.005700 -0.001746 -0.006962 0.009165 -0.004125 -0.011723 -0.024527 -0.003396 -0.027408 -0.031308 0.006362 0.024946 10.178481 10.097235 -0.465551 2.183410 9.128800 4.888897 11.309407 0.000001 37 C 5.075539 11.574279 4.875121 0.099261 27.337337 0.33085107E+03 0.73096300E+04 8.083182 6.197395 0.050302 2.040616 0.999030 26.003505 73.934911 0.636834 0.435328 -1.046018 0.039769 -0.026524 -0.011829 0.049244 -0.005072 -0.036820 -0.028719 -0.029421 -0.024591 -0.054270 0.010884 0.043386 9.371110 10.047907 -0.880398 2.088903 8.571342 3.957135 9.494082 -0.000000 38 C 0.479231 10.110722 4.325679 0.093330 27.469172 0.33776848E+03 0.74939484E+04 8.074474 6.235954 0.110019 2.054575 0.999578 26.126746 74.208265 0.639435 0.431736 -1.049197 -0.029671 0.039089 0.007115 0.049588 -0.004578 -0.026137 -0.033733 -0.011956 -0.036592 -0.048226 0.008459 0.039767 9.372516 10.013888 -0.964847 2.115197 7.934392 3.799371 10.169268 0.000002 39 C 6.011082 9.618991 3.269784 -0.137891 33.197975 0.43168064E+03 0.10167908E+05 9.099467 7.027746 0.028764 1.994091 0.999474 29.172851 84.954000 0.606089 0.429043 -1.052434 0.004249 0.022998 -0.011525 0.026073 0.010251 -0.025331 -0.020657 -0.025127 0.015382 -0.032570 -0.007282 0.039852 10.534646 12.288774 -0.537882 3.142342 7.842954 3.796792 11.472210 0.000002 40 C 5.973134 4.666010 4.215522 0.560380 23.469302 0.25419020E+03 0.52662863E+04 7.466549 5.591175 -0.021380 2.043304 0.999369 22.467056 62.186466 0.641035 0.461189 -1.029373 -0.013554 -0.037953 0.046770 0.061738 -0.032128 0.000546 0.053830 -0.129993 -0.076444 -0.066772 -0.039400 0.106172 8.944630 9.953546 1.578574 -1.434499 6.084007 -3.499655 10.796335 -0.000000 41 C 0.580926 5.339230 3.167687 0.030761 34.886173 0.40801995E+03 0.93637714E+04 9.252250 6.704685 0.103708 2.046859 0.999165 26.246286 72.561273 0.645996 0.413149 -1.075159 0.022303 0.010466 -0.029270 0.038258 -0.030520 0.009323 0.014637 -0.023529 -0.048831 -0.037146 -0.004553 0.041700 11.467067 11.990078 3.334750 -2.282189 7.490968 -4.481725 14.920155 0.000001 42 C 0.105640 5.537008 1.879387 -0.145896 32.115087 0.41525077E+03 0.96686006E+04 8.824902 6.838211 0.083186 2.008357 0.999483 29.041181 83.577414 0.622941 0.422285 -1.058574 0.005706 -0.005131 0.005012 0.009165 -0.008078 0.009387 0.018911 -0.013027 -0.056468 -0.031263 0.006353 0.024910 10.178563 10.097224 2.123664 -0.688631 6.530411 -3.388760 13.908053 0.000001 43 C 0.900914 6.190839 0.972606 0.099117 27.341621 0.33091699E+03 0.73114864E+04 8.084187 6.198154 0.049943 2.040464 0.999033 26.006041 73.945334 0.636770 0.435348 -1.046001 0.039735 0.003033 0.028822 0.049181 -0.029338 0.022772 0.026072 -0.034132 -0.038666 -0.054265 0.010813 0.043453 9.372294 10.049254 2.249601 -0.282195 5.837138 -2.378483 12.230489 -0.000000 44 C 2.566606 6.446787 2.514805 0.093278 27.471053 0.33779901E+03 0.74948079E+04 8.074963 6.236350 0.109616 2.054442 0.999578 26.127768 74.212478 0.639396 0.431752 -1.049185 -0.029689 -0.013376 -0.037472 0.049644 -0.020370 0.017077 0.027352 -0.022932 -0.069748 -0.048267 0.008503 0.039763 9.373080 10.014335 2.314324 -0.222031 6.320572 -2.867672 11.784333 0.000002 45 C 1.836457 5.778220 3.468604 -0.137893 33.197352 0.43167774E+03 0.10167801E+05 9.099225 7.027587 0.028768 1.994090 0.999475 29.172401 84.951951 0.606114 0.429026 -1.052446 0.004296 -0.021465 -0.014203 0.026094 -0.027024 0.003779 0.012410 -0.039340 -0.027326 -0.032521 -0.007287 0.039809 10.534322 12.288352 2.990125 -1.105178 7.276544 -3.469773 12.038068 0.000002 46 C 1.798446 -1.317744 6.148644 0.560585 23.467228 0.25416474E+03 0.52656346E+04 7.466198 5.590956 -0.021258 2.043357 0.999369 22.465691 62.182245 0.641036 0.461199 -1.029366 -0.013600 -0.059550 -0.009508 0.061819 -0.016551 -0.027549 0.017768 -0.006014 0.295521 -0.066772 -0.039356 0.106128 8.944169 9.953039 2.031419 0.649804 12.648334 -0.290663 4.231134 -0.000000 47 C 2.668238 -0.073682 6.207753 0.030719 34.887712 0.40804341E+03 0.93644317E+04 9.252445 6.704834 0.103700 2.046845 0.999164 26.247109 72.563698 0.645996 0.413143 -1.075164 0.022252 0.030626 -0.005568 0.038264 -0.023333 -0.021794 0.008335 0.016302 0.070664 -0.037163 -0.004561 0.041725 11.467305 11.990315 3.643838 1.746930 16.944508 -0.976106 5.467091 0.000001 48 C 2.192952 1.140908 5.734883 -0.145928 32.114808 0.41524694E+03 0.96684653E+04 8.824748 6.838105 0.083179 2.008356 0.999482 29.041211 83.576626 0.622958 0.422276 -1.058583 0.005678 -0.006879 -0.001982 0.009137 -0.012203 -0.002321 0.005598 0.029480 0.070879 -0.031317 0.006386 0.024931 10.178368 10.097066 1.658119 1.494839 14.998045 -1.500205 5.439992 0.000001 49 C 2.988226 2.253118 5.847727 0.099231 27.337626 0.33085486E+03 0.73097412E+04 8.083270 6.197454 0.049991 2.040514 0.999029 26.003703 73.935836 0.636827 0.435332 -1.046015 0.039756 -0.023466 0.017070 0.049219 -0.034418 -0.013988 0.002660 0.015743 0.110853 -0.054278 0.010897 0.043381 9.371208 10.047973 1.368780 1.806925 12.690549 -1.579068 5.375103 -0.000000 50 C 4.653918 1.045509 6.840484 0.093254 27.472330 0.33781920E+03 0.74953627E+04 8.075175 6.236516 0.109802 2.054485 0.999578 26.128534 74.215024 0.639391 0.431749 -1.049188 -0.029684 0.025739 -0.030326 0.049631 -0.024970 -0.009124 0.006382 0.035499 0.105614 -0.048265 0.008483 0.039782 9.373341 10.014442 1.349538 1.893203 12.902436 -0.932089 5.203146 0.000002 51 C 3.923769 -0.114789 6.738387 -0.137850 33.195465 0.43164397E+03 0.10166791E+05 9.098822 7.027265 0.028861 1.994118 0.999474 29.171469 84.947895 0.606135 0.429021 -1.052451 0.004268 0.001563 -0.025683 0.026082 -0.016811 -0.021506 0.008215 -0.003604 0.079973 -0.032555 -0.007258 0.039813 10.533855 12.287656 2.451961 2.036809 13.852119 -0.326968 5.461790 0.000002 52 C 3.885759 -1.772246 11.500664 0.560611 23.468327 0.25417665E+03 0.52659677E+04 7.466596 5.591197 -0.021199 2.043376 0.999371 22.466181 62.185060 0.641000 0.461217 -1.029351 -0.013570 0.021574 0.056346 0.061842 -0.015586 0.028141 -0.071561 -0.099199 0.016036 -0.066802 -0.039334 0.106136 8.944717 9.953534 -0.453047 -2.084384 6.587562 3.790419 10.293056 -0.000000 53 C 4.755551 -2.343088 10.393720 0.030706 34.888943 0.40805723E+03 0.93648427E+04 9.252665 6.704938 0.103593 2.046803 0.999164 26.247714 72.566101 0.645992 0.413142 -1.075163 0.022259 -0.020130 -0.023735 0.038263 -0.007249 0.031137 -0.022961 -0.009083 -0.005552 -0.037165 -0.004580 0.041745 11.467643 11.990638 -0.309093 -4.029304 9.182024 5.458122 13.230269 0.000001 54 C 4.280265 -3.359899 9.578289 -0.145951 32.114962 0.41524673E+03 0.96684730E+04 8.824825 6.838137 0.083100 2.008331 0.999482 29.041220 83.577099 0.622951 0.422280 -1.058578 0.005700 0.001746 0.006962 0.009165 0.004125 0.011723 -0.024527 -0.003396 -0.027408 -0.031308 0.006362 0.024946 10.178482 10.097235 0.465551 -2.183410 9.128801 4.888898 11.309408 0.000001 55 C 5.075539 -3.818279 8.558665 0.099261 27.337338 0.33085110E+03 0.73096306E+04 8.083183 6.197395 0.050302 2.040616 0.999030 26.003506 73.934915 0.636834 0.435328 -1.046018 0.039769 0.026524 0.011829 0.049244 0.005072 0.036820 -0.028719 -0.029421 -0.024591 -0.054270 0.010884 0.043386 9.371111 10.047907 0.880398 -2.088903 8.571343 3.957136 9.494083 -0.000000 56 C 0.479231 -2.354722 9.108107 0.093330 27.469171 0.33776846E+03 0.74939478E+04 8.074474 6.235954 0.110019 2.054575 0.999578 26.126745 74.208261 0.639435 0.431736 -1.049197 -0.029671 -0.039089 -0.007115 0.049588 0.004578 0.026137 -0.033733 -0.011956 -0.036592 -0.048226 0.008459 0.039767 9.372516 10.013887 0.964847 -2.115196 7.934392 3.799371 10.169268 0.000002 57 C 6.011082 -1.862991 10.164002 -0.137891 33.197973 0.43168062E+03 0.10167907E+05 9.099466 7.027746 0.028764 1.994091 0.999474 29.172850 84.953995 0.606089 0.429043 -1.052434 0.004249 -0.022998 0.011525 0.026073 -0.010251 0.025331 -0.020657 -0.025127 0.015382 -0.032570 -0.007282 0.039852 10.534645 12.288773 0.537882 -3.142342 7.842954 3.796791 11.472209 0.000002 58 C 5.973134 3.089990 9.218264 0.560380 23.469302 0.25419020E+03 0.52662862E+04 7.466548 5.591174 -0.021380 2.043304 0.999369 22.467056 62.186464 0.641035 0.461189 -1.029373 -0.013554 0.037953 -0.046770 0.061738 0.032128 -0.000546 0.053830 -0.129993 -0.076444 -0.066772 -0.039400 0.106172 8.944629 9.953546 -1.578574 1.434499 6.084007 -3.499655 10.796335 -0.000000 59 C 0.580926 2.416770 10.266099 0.030761 34.886174 0.40801995E+03 0.93637715E+04 9.252250 6.704686 0.103708 2.046859 0.999165 26.246286 72.561274 0.645996 0.413149 -1.075159 0.022303 -0.010466 0.029270 0.038258 0.030520 -0.009323 0.014637 -0.023529 -0.048831 -0.037146 -0.004553 0.041700 11.467067 11.990078 -3.334750 2.282189 7.490968 -4.481725 14.920155 0.000001 60 C 0.105640 2.218992 11.554399 -0.145896 32.115087 0.41525077E+03 0.96686005E+04 8.824902 6.838211 0.083186 2.008357 0.999483 29.041181 83.577413 0.622941 0.422285 -1.058574 0.005706 0.005131 -0.005012 0.009165 0.008078 -0.009387 0.018911 -0.013027 -0.056468 -0.031263 0.006354 0.024910 10.178562 10.097223 -2.123664 0.688632 6.530411 -3.388760 13.908053 0.000001 61 C 0.900914 1.565161 12.461180 0.099117 27.341623 0.33091701E+03 0.73114869E+04 8.084187 6.198153 0.049944 2.040464 0.999033 26.006042 73.945335 0.636770 0.435348 -1.046001 0.039735 -0.003033 -0.028822 0.049181 0.029338 -0.022772 0.026072 -0.034132 -0.038666 -0.054265 0.010813 0.043452 9.372293 10.049253 -2.249601 0.282195 5.837138 -2.378483 12.230489 -0.000000 62 C 2.566606 1.309213 10.918981 0.093278 27.471052 0.33779902E+03 0.74948079E+04 8.074963 6.236350 0.109616 2.054442 0.999578 26.127768 74.212475 0.639396 0.431752 -1.049185 -0.029689 0.013375 0.037472 0.049643 0.020370 -0.017077 0.027352 -0.022932 -0.069748 -0.048267 0.008503 0.039763 9.373079 10.014334 -2.314323 0.222030 6.320572 -2.867672 11.784332 0.000002 63 C 1.836457 1.977780 9.965182 -0.137893 33.197348 0.43167769E+03 0.10167800E+05 9.099225 7.027587 0.028768 1.994090 0.999475 29.172399 84.951945 0.606114 0.429027 -1.052446 0.004296 0.021465 0.014203 0.026094 0.027024 -0.003779 0.012410 -0.039340 -0.027326 -0.032521 -0.007287 0.039809 10.534321 12.288352 -2.990125 1.105178 7.276544 -3.469773 12.038068 0.000002 64 N 4.198045 5.531657 7.031378 -0.213255 35.024092 0.48392036E+03 0.11472564E+05 8.907271 7.088184 0.093240 2.065438 0.998908 27.140550 73.777234 0.663578 0.389339 -1.102360 -0.076906 0.116989 0.017356 0.141075 0.049764 -0.011659 -0.006788 0.040926 0.046978 -0.061646 0.010552 0.051094 10.296321 11.035403 -0.589433 -2.316135 13.689250 -1.800943 6.164310 -0.000000 65 N 0.023357 11.079524 5.127542 -0.213277 35.026440 0.48395893E+03 0.11473747E+05 8.907795 7.088570 0.093162 2.065400 0.998908 27.141545 73.781643 0.663543 0.389350 -1.102348 -0.076889 -0.043495 -0.109963 0.141052 -0.034966 -0.037288 -0.015609 0.001995 -0.069558 -0.061646 0.010557 0.051089 10.296975 11.036094 -1.711149 1.668746 9.605770 4.159185 10.249061 0.000000 66 N 2.110732 6.656820 1.274866 -0.213176 35.020127 0.48385560E+03 0.11470588E+05 8.906452 7.087585 0.093618 2.065588 0.998908 27.138732 73.769694 0.663627 0.389325 -1.102375 -0.076924 -0.073526 0.092635 0.141083 -0.014741 0.048918 0.022407 0.013884 -0.034253 -0.061604 0.010501 0.051103 10.295307 11.034415 2.300299 0.647693 6.485279 -2.357574 13.366227 0.000000 67 N 4.198045 2.224343 6.402408 -0.213255 35.024093 0.48392039E+03 0.11472564E+05 8.907271 7.088184 0.093240 2.065438 0.998908 27.140551 73.777235 0.663578 0.389338 -1.102360 -0.076906 -0.116989 -0.017356 0.141075 -0.049764 0.011659 -0.006788 0.040926 0.046978 -0.061646 0.010552 0.051094 10.296320 11.035402 0.589433 2.316135 13.689249 -1.800943 6.164310 -0.000000 68 N 0.023357 -3.323524 8.306244 -0.213277 35.026440 0.48395893E+03 0.11473747E+05 8.907795 7.088570 0.093162 2.065400 0.998908 27.141545 73.781643 0.663543 0.389350 -1.102348 -0.076889 0.043495 0.109963 0.141052 0.034966 0.037288 -0.015609 0.001995 -0.069558 -0.061646 0.010557 0.051089 10.296975 11.036094 1.711149 -1.668746 9.605770 4.159185 10.249061 0.000000 69 N 2.110732 1.099180 12.158920 -0.213176 35.020127 0.48385560E+03 0.11470588E+05 8.906453 7.087585 0.093618 2.065588 0.998908 27.138732 73.769695 0.663627 0.389325 -1.102375 -0.076924 0.073526 -0.092635 0.141083 0.014741 -0.048918 0.022408 0.013884 -0.034253 -0.061604 0.010501 0.051103 10.295307 11.034415 -2.300299 -0.647693 6.485280 -2.357574 13.366227 0.000000 70 O 2.400851 10.158576 6.977374 -0.554257 37.973039 0.56418836E+03 0.13698389E+05 8.939449 7.318957 0.442788 2.204460 0.995442 27.289589 71.596060 0.708525 0.356046 -1.143754 -0.031309 -0.006960 0.013955 0.034978 0.021156 0.018869 -0.025631 -0.111170 -0.027072 -0.065208 -0.005109 0.070317 10.438965 8.722448 0.338274 0.087564 16.877482 -0.554529 5.716964 0.000001 71 O 0.608040 8.976794 7.517547 -0.548500 29.703655 0.45471577E+03 0.10482142E+05 7.509293 6.558929 0.733379 2.283728 0.997360 27.193274 69.980814 0.748926 0.354778 -1.142442 0.013926 0.004559 0.002570 0.014877 0.018969 0.014214 0.029806 0.142585 0.175112 -0.107643 0.033876 0.073768 8.114944 12.274592 -0.176328 -0.894815 7.165259 0.181114 4.904981 0.000001 72 O 4.488163 8.719295 1.147514 -0.554292 37.972255 0.56416888E+03 0.13697783E+05 8.939257 7.318757 0.442993 2.204529 0.995445 27.289440 71.595050 0.708546 0.356038 -1.143761 -0.031292 0.015545 -0.000966 0.034953 0.005764 -0.027722 0.042724 -0.081504 0.061813 -0.065168 -0.005114 0.070281 10.438785 8.722092 -0.093241 -0.336625 8.987241 5.109938 13.607021 0.000001 73 O 2.695353 9.777989 1.900881 -0.548483 29.702242 0.45468815E+03 0.10481330E+05 7.508998 6.558675 0.733516 2.283778 0.997363 27.192687 69.978360 0.748951 0.354772 -1.142448 0.013918 -0.000046 -0.005232 0.014869 0.002848 -0.023526 -0.083671 0.049218 -0.104906 -0.107621 0.033853 0.073769 8.114619 12.274091 -0.686754 0.600100 5.312997 0.888100 6.756769 0.000001 74 O 0.313538 4.390129 5.308898 -0.554160 37.971678 0.56416202E+03 0.13697601E+05 8.939274 7.318813 0.442631 2.204430 0.995441 27.288970 71.594237 0.708528 0.356048 -1.143751 -0.031412 -0.008604 -0.013120 0.035112 -0.026945 0.009009 -0.017106 -0.037077 0.195188 -0.065238 -0.005149 0.070387 10.438743 8.722268 -0.244988 0.249228 8.026676 -4.555267 14.567284 0.000001 75 O 4.782728 4.513216 4.015359 -0.548421 29.703863 0.45471834E+03 0.10482239E+05 7.509423 6.559025 0.733316 2.283710 0.997358 27.192980 69.980673 0.748906 0.354787 -1.142432 0.014003 -0.004495 0.002683 0.014949 -0.021777 0.009322 0.053882 -0.002333 -0.259802 -0.107663 0.033907 0.073756 8.115097 12.274861 0.863124 0.294694 5.626987 -1.069309 6.443441 0.000001 76 O 2.400851 -2.402576 6.456412 -0.554257 37.973040 0.56418838E+03 0.13698390E+05 8.939449 7.318957 0.442788 2.204460 0.995442 27.289590 71.596061 0.708525 0.356046 -1.143754 -0.031309 0.006960 -0.013955 0.034978 -0.021156 -0.018869 -0.025631 -0.111170 -0.027072 -0.065208 -0.005109 0.070317 10.438964 8.722448 -0.338274 -0.087564 16.877481 -0.554529 5.716964 0.000001 77 O 0.608040 -1.220794 5.916239 -0.548500 29.703654 0.45471575E+03 0.10482142E+05 7.509293 6.558928 0.733379 2.283728 0.997360 27.193274 69.980813 0.748926 0.354778 -1.142442 0.013926 -0.004559 -0.002570 0.014877 -0.018969 -0.014214 0.029806 0.142585 0.175112 -0.107643 0.033876 0.073768 8.114944 12.274592 0.176328 0.894815 7.165259 0.181114 4.904981 0.000001 78 O 4.488163 -0.963295 12.286272 -0.554292 37.972258 0.56416892E+03 0.13697784E+05 8.939257 7.318757 0.442993 2.204529 0.995445 27.289441 71.595053 0.708546 0.356038 -1.143761 -0.031292 -0.015545 0.000966 0.034953 -0.005764 0.027722 0.042724 -0.081504 0.061813 -0.065168 -0.005114 0.070281 10.438785 8.722092 0.093241 0.336625 8.987241 5.109938 13.607022 0.000001 79 O 2.695353 -2.021989 11.532905 -0.548483 29.702242 0.45468816E+03 0.10481330E+05 7.508998 6.558675 0.733516 2.283778 0.997363 27.192687 69.978361 0.748951 0.354772 -1.142448 0.013918 0.000046 0.005231 0.014869 -0.002848 0.023526 -0.083671 0.049218 -0.104906 -0.107621 0.033853 0.073769 8.114619 12.274092 0.686754 -0.600100 5.312997 0.888100 6.756769 0.000001 80 O 0.313538 3.365871 8.124888 -0.554160 37.971678 0.56416201E+03 0.13697601E+05 8.939274 7.318813 0.442631 2.204430 0.995441 27.288970 71.594236 0.708528 0.356048 -1.143751 -0.031412 0.008604 0.013120 0.035112 0.026945 -0.009009 -0.017106 -0.037077 0.195188 -0.065238 -0.005149 0.070387 10.438742 8.722268 0.244988 -0.249228 8.026676 -4.555267 14.567283 0.000001 81 O 4.782728 3.242784 9.418427 -0.548421 29.703863 0.45471834E+03 0.10482239E+05 7.509423 6.559025 0.733316 2.283710 0.997358 27.192979 69.980672 0.748906 0.354787 -1.142432 0.014003 0.004494 -0.002683 0.014949 0.021777 -0.009322 0.053882 -0.002333 -0.259802 -0.107663 0.033907 0.073756 8.115097 12.274862 -0.863124 -0.294694 5.626987 -1.069309 6.443442 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000019 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= 96780 The rms potential error without charges in kcal/mol is= 1.34145 The rms potential error with partial charges in kcal/mol is= 0.23035 The RRMSE value at monopole order= 0.17172 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.21247 The RRMSE value at monopole order with cloud penetration is= 0.15839 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.17511 The RRMSE value at dipole order= 0.13054 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.15941 The RRMSE value at dipole order with cloud penetration= 0.11884 ****************************************************** 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.