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0.071784 C 9.451105 3.755385 18.956958 0.079643 C 9.435609 2.963200 20.126582 -0.098845 C 9.452085 2.290913 21.089969 -0.076427 C 9.545959 1.483741 22.268069 0.081317 C 8.492390 0.762210 22.813328 0.077990 C 10.784807 1.400240 22.940462 -0.110863 C 10.855692 0.623043 24.132688 -0.107433 C 8.570792 0.000000 23.949051 -0.173315 C 8.488750 21.329045 24.627094 -0.001438 C 8.566144 20.560412 25.878649 0.597855 C 9.042875 9.932287 15.594994 0.606129 C 8.931114 10.936435 16.716590 -0.014969 C 7.697119 11.077744 17.403109 -0.172107 C 9.989136 11.722197 17.154493 -0.107116 C 9.857201 12.597882 18.163082 -0.116494 C 7.573157 11.938442 18.417348 0.101195 C 8.599969 12.659972 18.883503 0.099625 C 8.540256 13.529235 20.055953 -0.097016 C 8.432831 14.169406 21.061717 -0.088118 C 8.434282 14.893078 22.268069 0.088592 C 7.572603 14.550511 23.350113 0.065588 C 9.291322 15.989290 22.477132 -0.125348 C 9.343585 16.665859 23.700435 -0.121636 C 7.610060 15.261337 24.539513 -0.183294 C 8.469098 16.325434 24.725975 -0.004068 C 8.461263 17.130465 25.971880 0.596174 C 5.134532 9.236449 13.250094 0.099924 C 5.023264 7.018331 13.874459 0.115507 C 3.663285 7.056869 13.857508 -0.172359 C 3.734874 9.324231 13.204891 -0.184169 C 2.994454 8.232301 13.654095 0.112317 C 1.480306 8.281545 13.710599 0.118315 C 0.800331 7.553591 14.620306 -0.171096 C 0.776324 9.116550 12.809366 -0.181855 C 13.460359 9.099422 12.868695 0.112452 C 13.500752 7.589989 14.628782 0.094994 C 4.284670 17.826303 27.491827 0.099545 C 2.958926 17.789906 27.514428 -0.188812 Br 2.120554 12.552278 14.524815 -0.059321 Br 2.292263 10.317460 17.802024 -0.045189 Br 9.900472 19.709562 14.484133 -0.079682 Br 11.177534 0.300816 17.885932 -0.057042 Br 10.630223 8.858127 0.398915 -0.059321 Br 10.458514 11.092945 3.676124 -0.045189 Br 2.850305 1.700843 0.358233 -0.079682 Br 1.573243 21.109589 3.760032 -0.057042 Br 0.169924 19.105789 18.869095 -0.082285 Br 5.905321 17.973393 22.374861 -0.031517 Br 6.745881 7.692759 18.676135 -0.024179 Br 6.736164 9.084863 22.465549 -0.079613 Br 5.849989 18.815250 4.207258 -0.042155 Br 5.945946 20.577754 7.783371 -0.099439 Br 6.905455 9.682213 5.338743 -0.129897 Br 6.358645 8.305524 9.048204 -0.033855 Br 12.580853 2.304616 4.743195 -0.082285 Br 6.845456 3.437012 8.248961 -0.031517 Br 6.004896 13.717646 4.550235 -0.024179 Br 6.014613 12.325542 8.339649 -0.079613 Br 6.900788 2.595155 18.333158 -0.042155 Br 6.804831 0.832651 21.909271 -0.099439 Br 5.845322 11.728192 19.464643 -0.129897 Br 6.392132 13.104881 23.174104 -0.033855 N 9.491793 16.049240 8.794785 -0.202371 N 2.500141 16.177702 8.780659 -0.196657 N 3.258984 5.361165 22.920685 -0.202371 N 10.250636 5.232703 22.906559 -0.196657 N 0.695896 2.509299 13.704948 -0.201677 N 7.714783 2.554261 13.789704 -0.181788 N 7.001652 13.315131 27.743268 -0.197736 N -0.029264 13.056065 27.850624 -0.200861 N 12.054881 18.901106 27.830848 -0.201677 N 5.035994 18.856144 27.915604 -0.181788 N 5.749125 8.095274 13.617368 -0.197736 N 12.780041 8.354340 13.724724 -0.200861 O 11.845592 14.704666 10.294956 -0.536808 O -0.030833 14.711089 10.114144 -0.575668 O 12.546293 6.543020 21.329826 -0.556776 O 0.656416 6.924125 21.564881 -0.545421 O 12.005106 17.460185 10.094368 -0.562686 O 0.141546 17.440916 10.305127 -0.555365 O 12.856611 3.796065 21.592286 -0.555418 O 0.948084 4.160042 21.317113 -0.568413 O 0.905185 6.705739 24.420856 -0.536808 O 12.781610 6.699316 24.240044 -0.575668 O 0.204484 14.867385 7.203926 -0.556776 O 12.094361 14.486280 7.438981 -0.545421 O 0.745671 3.950220 24.220268 -0.562686 O 12.609231 3.969489 24.431027 -0.555365 O -0.105834 17.614340 7.466386 -0.555418 O 11.802693 17.250363 7.191213 -0.568413 O 3.187458 1.055533 15.102565 -0.558380 O 5.440916 1.074802 15.041258 -0.546342 O 2.314466 14.499126 26.432102 -0.579797 O 4.531423 14.629730 26.279824 -0.548870 O 2.986529 3.832462 15.183647 -0.566223 O 5.213858 3.909540 15.193536 -0.545596 O 2.369866 11.707209 26.390571 -0.557376 O 4.578830 11.807838 26.558670 -0.546939 O 2.299431 14.469152 1.081196 -0.548099 O 4.500746 14.873808 0.856312 -0.546630 O 3.020596 1.021276 12.233594 -0.553169 O 5.254339 1.357420 12.193194 -0.548132 O 2.567862 11.625850 0.994463 -0.553866 O 4.741088 12.051917 1.107471 -0.554850 O 3.214042 3.774654 12.260151 -0.564180 O 5.427613 4.140772 12.379656 -0.543678 O 9.563319 20.354872 0.976665 -0.558380 O 7.309861 20.335603 0.915358 -0.546342 O 10.436311 6.911279 12.306202 -0.579797 O 8.219354 6.780675 12.153924 -0.548870 O 9.764248 17.577943 1.057747 -0.566223 O 7.536919 17.500865 1.067636 -0.545596 O 10.380911 9.703196 12.264671 -0.557376 O 8.171947 9.602567 12.432770 -0.546939 O 10.451346 6.941253 15.207096 -0.548099 O 8.250031 6.536597 14.982212 -0.546630 O 9.730181 20.389129 26.359494 -0.553169 O 7.496438 20.052985 26.319094 -0.548132 O 10.182915 9.784555 15.120363 -0.553866 O 8.009689 9.358488 15.233371 -0.554850 O 9.536735 17.635751 26.386051 -0.564180 O 7.323164 17.269633 26.505556 -0.543678 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 11.554139 15.955462 8.757493 0.848008 100.809474 0.19484145E+04 0.62694835E+05 18.098273 14.788524 0.311746 1.954099 0.996299 47.108659 129.748034 0.452227 0.420920 -1.128284 -0.002589 -0.001164 -0.002395 0.003714 0.002672 0.007989 0.004065 -0.168798 0.184864 -0.115607 0.051893 0.063714 22.641483 23.686407 0.952638 1.471261 20.283564 -0.319747 23.954478 -0.000001 2 Zn 0.453472 16.157576 8.765121 0.853471 102.330769 0.19403887E+04 0.62358090E+05 18.154005 14.663465 0.291552 1.949686 0.996203 46.957360 129.154596 0.458655 0.415543 -1.132172 0.003404 0.002051 0.000996 0.004097 -0.008322 -0.002124 -0.006708 -0.169003 0.185011 -0.115779 0.050271 0.065509 22.871509 24.371584 1.306389 -1.647209 20.245706 -0.238046 23.997237 -0.000001 3 Zn 1.196638 5.454943 22.883393 0.848008 100.809473 0.19484145E+04 0.62694835E+05 18.098273 14.788524 0.311746 1.954099 0.996299 47.108659 129.748033 0.452227 0.420920 -1.128284 0.002589 0.001164 -0.002395 0.003714 0.002672 -0.007989 -0.004065 -0.168798 0.184864 -0.115607 0.051893 0.063714 22.641482 23.686406 0.952638 -1.471261 20.283563 0.319747 23.954477 -0.000001 4 Zn 12.297305 5.252829 22.891021 0.853471 102.330767 0.19403887E+04 0.62358090E+05 18.154005 14.663465 0.291552 1.949686 0.996203 46.957360 129.154596 0.458655 0.415543 -1.132172 -0.003404 -0.002051 0.000996 0.004097 -0.008322 0.002124 0.006708 -0.169003 0.185011 -0.115779 0.050271 0.065509 22.871509 24.371583 1.306389 1.647209 20.245706 0.238045 23.997237 -0.000001 5 Zn 2.727477 2.421089 13.691670 0.847068 100.528950 0.19183644E+04 0.61579103E+05 18.242013 14.823087 0.295051 1.947352 0.996500 47.314014 130.783913 0.444249 0.429514 -1.120945 -0.012722 -0.003847 -0.003478 0.013739 0.009538 0.002438 -0.001521 -0.156433 0.193345 -0.111056 0.046467 0.064589 23.044713 24.133184 1.134173 -2.212002 21.429883 0.906734 23.571072 -0.000000 6 Zn 5.703223 2.601364 13.728680 0.853845 103.079884 0.19256587E+04 0.61757411E+05 18.205795 14.586173 0.303124 1.954495 0.996459 46.829338 128.605130 0.460958 0.414319 -1.133182 0.014195 -0.001659 -0.006745 0.015804 0.003844 -0.008542 0.002235 -0.156749 0.166871 -0.106735 0.049986 0.056750 23.435732 24.302740 1.400188 1.841809 21.047175 1.676025 24.957280 -0.000000 7 Zn 2.017839 13.055637 27.872378 0.844997 99.518642 0.19306826E+04 0.62044503E+05 18.156627 14.887872 0.321291 1.955473 0.996330 47.292112 130.595890 0.442719 0.430512 -1.120823 -0.013527 -0.000596 0.000073 0.013540 -0.000688 -0.002580 0.005478 -0.154917 0.170569 -0.105930 0.046214 0.059716 22.720418 24.000695 0.559261 -1.360914 21.682907 0.923193 22.477653 -0.000000 8 Zn 4.973797 13.350244 27.817570 0.845104 100.485630 0.18748789E+04 0.59833779E+05 18.347867 14.746281 0.316436 1.956276 0.996254 47.118496 129.826158 0.441276 0.434934 -1.117539 0.010441 0.005521 0.002167 0.012008 0.004406 0.009503 0.013626 -0.182478 0.120365 -0.111963 0.035355 0.076608 23.429623 23.967341 0.237066 -0.515169 21.194712 0.228106 25.126816 -0.000000 9 Zn 10.023300 18.989316 27.817570 0.847068 100.528949 0.19183644E+04 0.61579103E+05 18.242014 14.823087 0.295051 1.947352 0.996500 47.314014 130.783914 0.444249 0.429514 -1.120945 0.012722 0.003847 -0.003478 0.013739 0.009538 -0.002438 0.001521 -0.156433 0.193345 -0.111056 0.046467 0.064589 23.044713 24.133184 1.134173 2.212002 21.429883 -0.906734 23.571073 -0.000000 10 Zn 7.047554 18.809041 27.854580 0.853845 103.079884 0.19256587E+04 0.61757411E+05 18.205795 14.586173 0.303124 1.954495 0.996459 46.829338 128.605130 0.460958 0.414319 -1.133182 -0.014195 0.001659 -0.006745 0.015804 0.003844 0.008542 -0.002235 -0.156749 0.166871 -0.106735 0.049986 0.056750 23.435732 24.302739 1.400188 -1.841809 21.047175 -1.676025 24.957280 -0.000000 11 Zn 10.732938 8.354768 13.746478 0.844997 99.518642 0.19306826E+04 0.62044503E+05 18.156627 14.887872 0.321291 1.955473 0.996330 47.292112 130.595890 0.442719 0.430512 -1.120823 0.013527 0.000596 0.000073 0.013540 -0.000688 0.002580 -0.005478 -0.154917 0.170569 -0.105930 0.046214 0.059716 22.720418 24.000695 0.559261 1.360914 21.682907 -0.923193 22.477652 -0.000000 12 Zn 7.776980 8.060161 13.691670 0.845104 100.485628 0.18748788E+04 0.59833777E+05 18.347868 14.746281 0.316436 1.956276 0.996254 47.118496 129.826160 0.441275 0.434934 -1.117539 -0.010441 -0.005521 0.002167 0.012008 0.004406 -0.009503 -0.013626 -0.182478 0.120365 -0.111963 0.035355 0.076608 23.429624 23.967342 0.237066 0.515169 21.194712 -0.228106 25.126816 -0.000000 13 H 1.065069 13.756185 12.094596 0.135045 1.299045 0.98995384E+01 0.10269083E+03 1.987689 1.856411 -1.329102 2.259219 0.994687 3.663345 10.605449 0.452298 1.305463 -0.704116 0.031567 0.015655 -0.020415 0.040722 0.005261 -0.008974 -0.000816 0.009575 -0.014523 -0.010093 -0.003496 0.013589 2.049206 2.258996 0.357567 -0.366621 1.907343 -0.443040 1.981281 0.000001 14 H 11.134381 13.075334 12.134148 0.122659 1.211377 0.89463867E+01 0.89795778E+02 1.834166 1.714997 -1.248203 2.290066 0.995130 3.534378 9.816944 0.494980 1.232851 -0.719738 -0.037177 0.002112 -0.012434 0.039258 0.000141 -0.002038 -0.006527 0.029006 -0.014727 -0.015944 -0.001222 0.017166 1.894921 2.196390 -0.073209 0.496492 1.599437 -0.203007 1.888937 0.000001 15 H 11.396428 11.919172 14.117424 0.124497 1.080955 0.77607811E+01 0.76020077E+02 1.777150 1.655534 -1.051433 2.386859 0.996790 3.546003 10.091429 0.472151 1.324348 -0.699119 -0.034261 -0.013384 0.014402 0.039502 -0.001072 0.002184 -0.006914 0.026732 -0.008721 -0.015661 0.000430 0.015230 1.851541 2.036129 0.348058 -0.370929 1.665267 -0.325110 1.853226 0.000001 16 H 11.625980 9.270705 17.527417 0.122439 1.022982 0.73686407E+01 0.71759436E+02 1.752612 1.643888 -1.190820 2.320339 0.994769 3.676624 10.678681 0.457326 1.375271 -0.687633 -0.036689 0.005421 -0.019036 0.041687 0.008135 0.002060 -0.009736 0.019701 -0.014149 -0.017850 0.002603 0.015247 1.815212 2.164363 -0.200168 0.414936 1.559088 -0.182001 1.722184 -0.000000 17 H 11.614400 7.759131 19.352483 0.121012 1.142435 0.83522171E+01 0.82673693E+02 1.785323 1.673481 -1.094592 2.359782 0.996945 3.519829 9.812913 0.492118 1.257393 -0.713864 -0.036075 -0.018959 0.009573 0.041863 0.004363 0.001401 -0.006425 0.022615 -0.022914 -0.014552 -0.001389 0.015941 1.847312 2.136393 0.445315 -0.178067 1.771110 -0.223802 1.634432 -0.000001 18 H 1.478215 8.564162 19.974023 0.129019 1.069524 0.77094719E+01 0.76690235E+02 1.862616 1.721309 -1.572233 2.135998 0.991562 4.043929 12.262442 0.427235 1.441200 -0.672911 0.030482 -0.002989 0.022476 0.037990 0.002016 0.003717 0.001586 0.004652 0.001239 -0.003316 -0.002547 0.005863 1.967666 2.357055 -0.126658 0.551468 1.555742 -0.149446 1.990202 -0.000000 19 H 0.848683 18.954632 12.165225 0.116499 1.182601 0.86760945E+01 0.86041971E+02 1.776598 1.666998 -1.066501 2.369529 0.997159 3.445735 9.378991 0.514213 1.201094 -0.727611 0.038838 -0.006435 -0.011388 0.040981 0.000419 0.001778 0.005617 0.031011 -0.021933 -0.015651 -0.003650 0.019301 1.832375 2.102341 -0.141666 -0.439210 1.589662 0.235061 1.805121 0.000001 20 H 10.921878 18.415089 12.066344 0.140235 1.289051 0.97648290E+01 0.10101046E+03 1.986180 1.850866 -1.323204 2.266837 0.995041 3.620068 10.486991 0.450078 1.315579 -0.702318 -0.031648 -0.015966 -0.018618 0.040040 0.006136 0.008778 0.000012 0.010104 -0.018610 -0.011225 -0.003025 0.014249 2.051097 2.284399 0.384893 0.374290 1.904039 0.443536 1.964853 0.000001 21 H 0.632711 20.275654 14.043970 0.126794 1.072124 0.76257267E+01 0.74412009E+02 1.773004 1.645634 -1.043595 2.392957 0.996845 3.519133 10.014261 0.471333 1.331731 -0.697755 0.034041 0.016385 0.013066 0.039975 -0.001140 -0.000532 0.008082 0.025244 -0.009323 -0.016113 0.001832 0.014281 1.852772 2.029247 0.384086 0.361367 1.703726 0.338174 1.825344 0.000001 22 H 1.773283 1.693563 17.324004 0.133225 0.984649 0.69959313E+01 0.67397846E+02 1.724573 1.615016 -1.146545 2.349039 0.995566 3.620963 10.534925 0.454743 1.398104 -0.683320 0.035542 -0.001038 -0.021684 0.041647 0.009063 -0.000629 0.007343 0.018657 -0.004149 -0.015794 0.001746 0.014048 1.795379 2.064595 -0.113235 -0.461347 1.526886 0.136713 1.794654 -0.000000 23 H 11.956539 2.123912 19.971197 0.132673 1.054585 0.75572807E+01 0.74911438E+02 1.856781 1.712997 -1.583725 2.133532 0.991389 4.037173 12.278590 0.424370 1.456059 -0.670212 -0.029819 0.001777 0.020406 0.036176 0.001288 -0.004751 -0.001717 0.004553 0.003075 -0.003697 -0.002937 0.006634 1.966548 2.344941 -0.132164 -0.575114 1.538799 0.152503 2.015905 -0.000000 24 H 1.813674 2.991034 19.262077 0.115206 1.132014 0.83277653E+01 0.82372419E+02 1.775636 1.671252 -1.073802 2.365564 0.996987 3.527993 9.832590 0.492341 1.257728 -0.713806 0.036084 0.014638 0.010537 0.040340 0.002675 -0.000813 0.004969 0.023106 -0.016835 -0.012649 -0.002019 0.014667 1.837537 2.131233 0.440133 0.180614 1.739579 0.221389 1.641800 -0.000001 25 H 9.334662 16.967746 7.023397 0.105428 1.169504 0.83328392E+01 0.83021608E+02 1.864561 1.709049 -1.069874 2.368140 0.996833 3.651765 10.453743 0.467693 1.314460 -0.700990 0.020163 0.020464 -0.038555 0.048081 -0.003360 0.000518 -0.014980 0.001713 0.019915 -0.015174 -0.002265 0.017438 1.964140 2.151990 0.280501 -0.560230 1.590052 -0.300936 2.150380 -0.000001 26 H 9.313221 15.139297 10.535096 0.108853 1.230160 0.87323590E+01 0.86917416E+02 1.853461 1.694930 -0.895052 2.456905 0.998816 3.392300 9.312397 0.498801 1.233682 -0.721282 0.021356 -0.022829 0.039362 0.050266 0.001833 -0.000642 -0.014330 0.007849 0.038388 -0.017303 -0.002430 0.019733 1.953686 2.089813 -0.331039 0.538561 1.720698 -0.387181 2.050547 0.000001 27 H 7.053553 17.053388 7.012097 0.117579 1.094253 0.83981288E+01 0.84741903E+02 1.845496 1.765902 -1.349879 2.238870 0.992487 3.917124 11.688264 0.435922 1.392457 -0.683570 -0.014886 0.012279 -0.028268 0.034226 0.003555 -0.000729 -0.007064 0.022218 0.003879 -0.015193 0.003773 0.011420 1.872893 1.994299 -0.235410 0.338074 1.620929 -0.311202 2.003451 -0.000001 28 H 6.997211 15.310581 10.659404 0.126500 1.208757 0.92661120E+01 0.92948216E+02 1.789054 1.720220 -0.863894 2.475162 0.999064 3.266086 8.795094 0.509872 1.197572 -0.731819 -0.015924 -0.013527 0.033781 0.039720 -0.001245 -0.002524 -0.012161 0.015255 0.031866 -0.018310 0.002289 0.016022 1.785784 1.845717 0.061364 -0.309708 1.546681 -0.250444 1.964953 0.000002 29 H 4.992467 15.254914 7.020572 0.115013 1.132691 0.86968290E+01 0.88936144E+02 1.908633 1.810822 -1.572516 2.122631 0.991289 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1.599437 0.203007 1.888937 0.000001 35 H 1.354349 9.491233 -0.008476 0.124497 1.080955 0.77607811E+01 0.76020077E+02 1.777150 1.655534 -1.051433 2.386859 0.996790 3.546003 10.091429 0.472151 1.324348 -0.699119 0.034261 0.013384 0.014402 0.039502 -0.001072 -0.002184 0.006914 0.026732 -0.008721 -0.015661 0.000430 0.015230 1.851541 2.036129 0.348058 0.370929 1.665267 0.325110 1.853226 0.000001 36 H 1.124797 12.139700 3.401517 0.122439 1.022982 0.73686407E+01 0.71759436E+02 1.752612 1.643888 -1.190820 2.320339 0.994769 3.676624 10.678681 0.457326 1.375271 -0.687633 0.036689 -0.005421 -0.019036 0.041687 0.008135 -0.002060 0.009736 0.019701 -0.014149 -0.017850 0.002603 0.015247 1.815212 2.164363 -0.200168 -0.414936 1.559088 0.182001 1.722184 -0.000000 37 H 1.136377 13.651274 5.226583 0.121012 1.142434 0.83522135E+01 0.82673654E+02 1.785324 1.673481 -1.094592 2.359783 0.996945 3.519828 9.812912 0.492118 1.257394 -0.713864 0.036075 0.018959 0.009573 0.041863 0.004363 -0.001401 0.006425 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0.75572798E+01 0.74911429E+02 1.856781 1.712997 -1.583725 2.133532 0.991389 4.037173 12.278591 0.424370 1.456059 -0.670212 0.029819 -0.001777 0.020406 0.036176 0.001288 0.004751 0.001717 0.004553 0.003075 -0.003697 -0.002937 0.006634 1.966548 2.344941 -0.132164 0.575114 1.538799 -0.152503 2.015905 -0.000000 44 H 10.937103 18.419371 5.136177 0.115206 1.132015 0.83277659E+01 0.82372424E+02 1.775636 1.671252 -1.073801 2.365564 0.996987 3.527993 9.832589 0.492341 1.257728 -0.713806 -0.036084 -0.014638 0.010537 0.040340 0.002675 0.000813 -0.004969 0.023106 -0.016835 -0.012649 -0.002019 0.014667 1.837537 2.131233 0.440133 -0.180614 1.739579 -0.221389 1.641800 -0.000001 45 H 3.416115 4.442659 21.149297 0.105429 1.169504 0.83328405E+01 0.83021622E+02 1.864560 1.709049 -1.069874 2.368140 0.996833 3.651765 10.453742 0.467693 1.314459 -0.700990 -0.020163 -0.020464 -0.038555 0.048081 -0.003360 -0.000518 0.014980 0.001713 0.019915 -0.015174 -0.002265 0.017438 1.964140 2.151990 0.280501 0.560230 1.590052 0.300936 2.150379 -0.000001 46 H 3.437556 6.271108 24.660996 0.108853 1.230160 0.87323590E+01 0.86917416E+02 1.853461 1.694930 -0.895052 2.456905 0.998816 3.392300 9.312397 0.498801 1.233682 -0.721282 -0.021356 0.022829 0.039362 0.050266 0.001833 0.000642 0.014330 0.007849 0.038388 -0.017303 -0.002430 0.019733 1.953686 2.089813 -0.331039 -0.538561 1.720698 0.387181 2.050547 0.000001 47 H 5.697224 4.357017 21.137997 0.117579 1.094253 0.83981290E+01 0.84741902E+02 1.845495 1.765901 -1.349879 2.238870 0.992487 3.917124 11.688262 0.435922 1.392456 -0.683570 0.014886 -0.012279 -0.028268 0.034226 0.003555 0.000729 0.007064 0.022218 0.003879 -0.015193 0.003773 0.011420 1.872893 1.994299 -0.235410 -0.338074 1.620928 0.311202 2.003451 -0.000001 48 H 5.753566 6.099824 24.785304 0.126500 1.208757 0.92661120E+01 0.92948216E+02 1.789054 1.720220 -0.863894 2.475162 0.999064 3.266086 8.795094 0.509872 1.197572 -0.731819 0.015924 0.013527 0.033781 0.039720 -0.001245 0.002524 0.012161 0.015255 0.031866 -0.018310 0.002289 0.016022 1.785784 1.845717 0.061364 0.309708 1.546681 0.250444 1.964953 0.000002 49 H 7.758310 6.155491 21.146472 0.115013 1.132687 0.86967913E+01 0.88935703E+02 1.908632 1.810822 -1.572516 2.122631 0.991289 4.185811 12.764968 0.423609 1.413916 -0.677821 -0.014220 0.011017 -0.025463 0.031176 0.007516 -0.001013 -0.004629 0.014499 -0.010439 -0.010829 -0.001840 0.012669 1.948977 2.089662 -0.259716 0.386237 1.665428 -0.319166 2.091840 -0.000001 50 H 7.808692 4.327043 24.771178 0.137577 1.102665 0.81252969E+01 0.78601544E+02 1.659331 1.592406 -0.809300 2.506670 0.999603 3.089216 8.078444 0.541022 1.170306 -0.738569 -0.015894 -0.016624 0.031647 0.039122 0.001054 -0.001751 -0.012974 0.015140 0.024399 -0.018064 0.003141 0.014923 1.657791 1.685304 0.079048 -0.275106 1.468884 -0.270607 1.819187 0.000002 51 H 10.092656 4.331325 24.624269 0.096131 1.280750 0.90826722E+01 0.91126206E+02 1.885323 1.712445 -0.979704 2.406001 0.998055 3.476741 9.523598 0.504226 1.210740 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0.90692542E+02 1.923863 1.807460 -1.653754 2.075688 0.991869 4.242041 12.861318 0.431669 1.384446 -0.682847 0.013564 -0.014730 0.022968 0.030471 0.006332 -0.005868 -0.012419 0.011874 -0.024733 -0.017882 0.000270 0.017612 1.961691 2.036669 -0.374970 0.352007 1.906570 -0.414088 1.941834 -0.000000 55 H 12.191221 1.271778 12.179351 0.142243 1.128247 0.84932649E+01 0.83660174E+02 1.733510 1.667182 -0.838385 2.499837 0.999459 3.177544 8.579033 0.506687 1.227221 -0.724757 -0.019114 -0.021131 -0.031284 0.042315 -0.000237 0.005014 0.016495 0.014034 0.013295 -0.020611 0.003776 0.016835 1.742373 1.786590 0.163586 0.296516 1.655662 0.344992 1.784866 0.000000 56 H 12.241136 3.819616 15.315301 0.138389 0.919858 0.65659700E+01 0.61743602E+02 1.600916 1.529813 -0.889272 2.472369 0.998965 3.357180 9.390770 0.487309 1.336623 -0.696831 -0.018082 0.018884 0.021801 0.034041 -0.000571 0.000635 0.011667 0.009433 -0.003655 -0.014456 0.005360 0.009096 1.641381 1.676969 -0.267910 -0.269845 1.588760 0.347205 1.658414 -0.000000 57 H 0.503084 3.729693 15.241846 0.093330 1.121385 0.80247774E+01 0.78997655E+02 1.790676 1.659675 -0.990389 2.396784 0.997890 3.632346 10.248649 0.483371 1.287195 -0.706503 0.023223 0.025249 0.035152 0.049117 -0.001897 -0.001301 0.017579 0.000089 0.010970 -0.016927 -0.001999 0.018925 1.882468 2.051825 0.356782 0.420546 1.754026 0.358728 1.841552 -0.000000 58 H 0.433453 1.181854 12.218903 0.107257 1.235907 0.88910607E+01 0.89145681E+02 1.871826 1.719584 -0.987785 2.410261 0.997760 3.495387 9.718972 0.489818 1.247166 -0.717313 0.019635 -0.032616 -0.034346 0.051274 0.002546 0.002186 0.018480 0.002047 0.019328 -0.018171 -0.002632 0.020803 1.981361 2.065166 -0.433716 -0.462772 1.955756 0.485787 1.923162 0.000000 59 H 5.074051 21.119223 16.883276 0.120951 1.251321 0.91301735E+01 0.92232754E+02 1.884033 1.739083 -1.230498 2.292891 0.995606 3.586328 10.037826 0.488098 1.242204 -0.717404 0.037476 0.005539 -0.017649 0.041792 -0.004379 -0.005391 -0.005578 0.034983 -0.011604 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information for the entire system The total spin magnetic moment of the unit cell is 0.000025 The total net atomic charge of the unit cell is -0.000008 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= 396552 The rms potential error without charges in kcal/mol is= 4.65361 The rms potential error with partial charges in kcal/mol is= 1.75877 The RRMSE value at monopole order= 0.37794 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.74756 The RRMSE value at monopole order with cloud penetration is= 0.37553 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.36784 The RRMSE value at dipole order= 0.29393 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.35241 The RRMSE value at dipole order with cloud penetration= 0.29062 ****************************************************** 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.