66 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.147100 0.000000 0.000000 }, { 2.975138 11.313034 0.000000 }, { -2.975098 -3.265687 10.831448 }] Zn 1.114886 -2.050326 9.750794 0.956674 Zn 2.958703 9.927552 0.851677 0.956673 Zn 7.032254 10.097673 1.080654 0.956674 Zn 5.188437 -1.880205 9.979771 0.956673 Zn 6.110330 1.062089 1.429535 1.001149 Zn 2.036810 6.985258 9.401913 1.001149 H 5.420174 4.644750 10.451264 0.108068 H 5.770674 7.653520 2.486900 0.095345 H 5.804063 5.361978 2.384002 0.136570 H 5.480778 2.367613 10.236802 0.126797 H 6.800542 8.665562 7.463951 0.108068 H 6.450015 0.171720 8.045600 0.095348 H 6.416618 0.734692 5.821903 0.136566 H 6.739929 9.117561 5.221841 0.126798 H 2.726966 3.402597 0.380184 0.108068 H 2.376466 0.393827 8.344548 0.095345 H 2.343077 2.685369 8.447446 0.136570 H 2.666362 5.679734 0.594646 0.126797 H 1.346598 -0.618215 3.367497 0.108068 H 1.697125 7.875627 2.785848 0.095349 H 1.730522 7.312655 5.009545 0.136566 H 1.407211 -1.070214 5.609607 0.126798 C 7.862233 7.391953 0.178177 0.101011 C 6.326282 7.239193 1.866800 0.089139 C 6.336827 5.860507 1.808527 -0.159820 C 7.910782 6.022709 0.050691 -0.154856 C 7.147612 5.230488 0.884713 0.024789 C 7.189056 3.718479 0.755710 0.596103 C 4.358444 -1.963212 7.128718 0.101007 C 5.894403 -0.302380 7.469908 0.089133 C 5.883852 0.039807 6.133091 -0.159777 C 4.309890 -1.690017 5.780960 -0.154845 C 5.073061 -0.662814 5.263217 0.024733 C 5.031610 -0.349859 3.778334 0.596112 C 0.284907 0.655394 10.653271 0.101011 C 1.820858 0.808154 8.964648 0.089139 C 1.810313 2.186840 9.022921 -0.159820 C 0.236358 2.024638 10.780757 -0.154857 C 0.999528 2.816859 9.946735 0.024789 C 0.958084 4.328868 10.075738 0.596102 C 3.788696 10.010559 3.702730 0.101007 C 2.252737 8.349727 3.361540 0.089133 C 2.263288 8.007540 4.698357 -0.159777 C 3.837250 9.737364 5.050488 -0.154845 C 3.074079 8.710161 5.568231 0.024733 C 3.115530 8.397206 7.053114 0.596112 N 7.082522 8.007559 1.069497 -0.221812 N 5.138162 -1.287542 7.975412 -0.221814 N 1.064618 0.039788 9.761951 -0.221812 N 3.008978 9.334889 2.856036 -0.221814 O 6.399053 3.070442 1.487483 -0.542713 O 5.033010 0.005610 10.746205 -0.557305 O 5.821615 0.537827 3.369122 -0.542715 O 7.187691 10.287107 3.107434 -0.557301 O 1.748087 4.976905 9.343965 -0.542713 O 3.114130 8.041737 0.085243 -0.557305 O 2.325525 7.509520 7.462326 -0.542715 O 0.959449 -2.239760 7.724014 -0.557301 F 4.168794 0.935701 0.980463 -0.530664 F 3.133053 -2.057587 10.025155 -0.567900 F 8.051864 0.668618 1.178895 -0.530665 F 9.087638 10.192329 0.923923 -0.567896 F 3.978346 7.111646 9.850985 -0.530664 F 5.014087 10.104934 0.806293 -0.567900 F 0.095276 7.378729 9.652553 -0.530665 F -0.940498 -2.144982 9.907525 -0.567896 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 1.114886 -2.050326 9.750794 0.956674 86.411490 0.16939511E+04 0.53043510E+05 17.556548 14.779775 0.087875 1.895027 0.998189 45.970964 128.115629 0.404491 0.483577 -1.081373 0.018130 -0.090800 0.024204 0.095704 -0.018386 -0.054990 -0.001740 0.147214 0.085942 -0.090904 -0.011125 0.102028 20.759266 23.289841 1.371084 5.293999 20.680419 -1.566437 18.307538 0.000002 2 Zn 2.958703 9.927552 0.851677 0.956673 86.410750 0.16939318E+04 0.53042775E+05 17.556490 14.779720 0.087949 1.895048 0.998190 45.971007 128.115733 0.404490 0.483579 -1.081372 -0.018123 0.049378 -0.079951 0.095701 0.047349 0.033480 0.030764 0.039382 -0.237499 -0.090891 -0.011137 0.102028 20.759204 23.289655 -4.672843 -2.840858 19.371167 -1.961140 19.616790 0.000002 3 Zn 7.032254 10.097673 1.080654 0.956674 86.411493 0.16939512E+04 0.53043513E+05 17.556547 14.779774 0.087875 1.895027 0.998189 45.970964 128.115625 0.404491 0.483577 -1.081373 -0.018130 0.090800 -0.024204 0.095704 -0.018386 -0.054990 -0.001740 0.147214 0.085942 -0.090904 -0.011125 0.102028 20.759265 23.289840 1.371084 5.293999 20.680418 -1.566437 18.307538 0.000002 4 Zn 5.188437 -1.880205 9.979771 0.956673 86.410754 0.16939319E+04 0.53042778E+05 17.556489 14.779720 0.087949 1.895048 0.998190 45.971009 128.115736 0.404490 0.483579 -1.081372 0.018123 -0.049378 0.079951 0.095701 0.047349 0.033480 0.030764 0.039382 -0.237499 -0.090891 -0.011137 0.102028 20.759204 23.289655 -4.672843 -2.840858 19.371167 -1.961140 19.616790 0.000002 5 Zn 6.110330 1.062089 1.429535 1.001149 87.744735 0.18716706E+04 0.59851381E+05 16.749656 14.615675 -0.033157 1.868459 0.998459 45.112423 125.417155 0.447530 0.427996 -1.119312 0.000000 0.002047 0.002750 0.003428 -0.027272 0.020252 0.049409 0.037256 0.022315 -0.072292 0.028141 0.044151 19.455250 17.759632 2.434993 -1.809110 22.113629 -6.005300 18.492488 0.000001 6 Zn 2.036810 6.985258 9.401913 1.001149 87.744732 0.18716706E+04 0.59851378E+05 16.749656 14.615674 -0.033157 1.868459 0.998459 45.112422 125.417153 0.447530 0.427996 -1.119312 -0.000000 -0.002047 -0.002750 0.003428 -0.027272 0.020252 0.049409 0.037256 0.022315 -0.072292 0.028141 0.044151 19.455249 17.759633 2.434993 -1.809109 22.113629 -6.005299 18.492487 0.000001 7 H 5.420174 4.644750 10.451264 0.108068 1.216963 0.90297022E+01 0.90909296E+02 1.858867 1.741441 -1.036076 2.396517 0.997277 3.452645 9.627741 0.483054 1.259434 -0.715382 0.029641 0.026491 -0.033446 0.051952 0.004159 -0.017952 -0.002956 -0.008346 0.019294 -0.019867 -0.000102 0.019970 1.901197 1.951226 0.378096 -0.320788 2.049542 -0.313873 1.702823 -0.000001 8 H 5.770674 7.653520 2.486900 0.095345 1.099078 0.78167650E+01 0.76448291E+02 1.775023 1.645064 -0.930613 2.437033 0.997947 3.532129 9.934172 0.482387 1.298285 -0.704972 -0.030195 0.018279 0.030955 0.046947 0.000994 -0.016383 -0.000885 -0.008732 0.003869 -0.018545 0.003569 0.014976 1.844373 1.827236 -0.350010 -0.429320 1.807558 0.446620 1.898324 -0.000001 9 H 5.804063 5.361978 2.384002 0.136570 1.061259 0.78764544E+01 0.75780675E+02 1.620970 1.569355 -0.953401 2.441739 0.998859 3.151735 8.282396 0.542919 1.172582 -0.736491 -0.022314 -0.020926 0.024785 0.039371 0.001585 -0.015519 -0.003928 0.002878 0.011520 -0.014175 -0.003923 0.018097 1.610974 1.555828 0.214485 -0.254147 1.692161 -0.186358 1.584932 -0.000003 10 H 5.480778 2.367613 10.236802 0.126797 1.076625 0.79170674E+01 0.77310598E+02 1.713766 1.629980 -1.102562 2.361446 0.997434 3.435376 9.506901 0.498425 1.258437 -0.713850 0.020266 -0.012935 -0.027215 0.036313 0.001465 -0.013096 -0.001929 -0.002124 0.024219 -0.013177 -0.003269 0.016446 1.742259 1.808597 -0.245944 -0.339935 1.738244 0.321149 1.679935 0.000001 11 H 6.800542 8.665562 7.463951 0.108068 1.216967 0.90297505E+01 0.90910033E+02 1.858883 1.741455 -1.036016 2.396545 0.997279 3.452657 9.627832 0.483047 1.259448 -0.715379 -0.029641 -0.039670 0.015708 0.051953 0.018388 0.001198 -0.000950 -0.014998 -0.000661 -0.019866 -0.000103 0.019969 1.901213 1.951244 0.416278 -0.269404 1.905222 -0.357393 1.847173 -0.000001 12 H 6.450015 0.171720 8.045600 0.095348 1.099085 0.78168503E+01 0.76449380E+02 1.775035 1.645077 -0.930623 2.437029 0.997947 3.532142 9.934245 0.482383 1.298290 -0.704971 0.030195 0.024361 0.026437 0.046948 0.015972 0.003775 -0.001409 -0.006994 0.009087 -0.018545 0.003569 0.014976 1.844384 1.827251 0.310009 0.459044 1.643898 0.397274 2.062004 -0.000001 13 H 6.416618 0.734692 5.821903 0.136566 1.061322 0.78770200E+01 0.75787415E+02 1.621026 1.569405 -0.953414 2.441717 0.998858 3.151815 8.282655 0.542914 1.172572 -0.736493 0.022315 0.029772 -0.012880 0.039373 0.015317 0.002962 -0.001283 -0.005892 -0.014789 -0.014176 -0.003923 0.018098 1.611030 1.555882 0.305264 -0.132003 1.696941 -0.184951 1.580266 -0.000003 14 H 6.739929 9.117561 5.221841 0.126798 1.076631 0.79171326E+01 0.77311430E+02 1.713775 1.629988 -1.102567 2.361443 0.997434 3.435395 9.506980 0.498423 1.258439 -0.713849 -0.020267 -0.022321 -0.020240 0.036313 0.012962 0.002378 0.001445 -0.013319 -0.009363 -0.013178 -0.003269 0.016447 1.742268 1.808612 0.254470 0.333605 1.507283 0.251511 1.910909 0.000001 15 H 2.726966 3.402597 0.380184 0.108068 1.216963 0.90296966E+01 0.90909225E+02 1.858866 1.741441 -1.036075 2.396517 0.997277 3.452644 9.627737 0.483054 1.259434 -0.715382 -0.029641 -0.026491 0.033446 0.051952 0.004159 -0.017952 -0.002956 -0.008346 0.019294 -0.019867 -0.000102 0.019970 1.901196 1.951225 0.378096 -0.320787 2.049541 -0.313873 1.702823 -0.000001 16 H 2.376466 0.393827 8.344548 0.095345 1.099078 0.78167659E+01 0.76448298E+02 1.775023 1.645064 -0.930613 2.437033 0.997947 3.532129 9.934170 0.482387 1.298284 -0.704972 0.030195 -0.018279 -0.030955 0.046947 0.000994 -0.016383 -0.000885 -0.008732 0.003869 -0.018545 0.003569 0.014976 1.844372 1.827235 -0.350010 -0.429320 1.807558 0.446620 1.898323 -0.000001 17 H 2.343077 2.685369 8.447446 0.136570 1.061258 0.78764461E+01 0.75780578E+02 1.620970 1.569355 -0.953401 2.441740 0.998859 3.151733 8.282391 0.542919 1.172582 -0.736491 0.022314 0.020926 -0.024785 0.039371 0.001585 -0.015519 -0.003928 0.002878 0.011520 -0.014175 -0.003923 0.018097 1.610973 1.555827 0.214485 -0.254147 1.692160 -0.186358 1.584932 -0.000003 18 H 2.666362 5.679734 0.594646 0.126797 1.076625 0.79170666E+01 0.77310585E+02 1.713766 1.629979 -1.102562 2.361446 0.997434 3.435376 9.506899 0.498426 1.258436 -0.713850 -0.020266 0.012935 0.027215 0.036313 0.001465 -0.013096 -0.001929 -0.002124 0.024219 -0.013177 -0.003269 0.016446 1.742258 1.808596 -0.245944 -0.339935 1.738244 0.321149 1.679934 0.000001 19 H 1.346598 -0.618215 3.367497 0.108068 1.216966 0.90297449E+01 0.90909961E+02 1.858882 1.741455 -1.036016 2.396545 0.997279 3.452656 9.627828 0.483048 1.259448 -0.715379 0.029641 0.039670 -0.015708 0.051953 0.018388 0.001198 -0.000950 -0.014998 -0.000661 -0.019866 -0.000103 0.019969 1.901212 1.951243 0.416278 -0.269403 1.905222 -0.357392 1.847173 -0.000001 20 H 1.697125 7.875627 2.785848 0.095349 1.099085 0.78168467E+01 0.76449337E+02 1.775035 1.645076 -0.930623 2.437029 0.997947 3.532141 9.934242 0.482383 1.298290 -0.704971 -0.030195 -0.024361 -0.026437 0.046948 0.015972 0.003775 -0.001409 -0.006994 0.009087 -0.018545 0.003569 0.014976 1.844384 1.827250 0.310009 0.459044 1.643898 0.397274 2.062003 -0.000001 21 H 1.730522 7.312655 5.009545 0.136566 1.061321 0.78770149E+01 0.75787355E+02 1.621026 1.569405 -0.953414 2.441718 0.998858 3.151814 8.282652 0.542914 1.172572 -0.736493 -0.022315 -0.029772 0.012880 0.039373 0.015317 0.002962 -0.001283 -0.005892 -0.014789 -0.014176 -0.003923 0.018098 1.611029 1.555882 0.305264 -0.132003 1.696940 -0.184951 1.580266 -0.000003 22 H 1.407211 -1.070214 5.609607 0.126798 1.076631 0.79171316E+01 0.77311416E+02 1.713775 1.629988 -1.102567 2.361443 0.997434 3.435395 9.506979 0.498423 1.258439 -0.713849 0.020267 0.022321 0.020240 0.036313 0.012962 0.002378 0.001445 -0.013319 -0.009363 -0.013178 -0.003269 0.016447 1.742267 1.808611 0.254470 0.333605 1.507282 0.251511 1.910908 0.000001 23 C 7.862233 7.391953 0.178177 0.101011 25.486827 0.32356424E+03 0.71045080E+04 7.668977 6.105459 0.103588 2.058600 0.999470 25.837501 73.086492 0.645692 0.432024 -1.048668 -0.034152 0.006567 0.029538 0.045629 0.008059 0.015168 -0.011740 0.063395 0.080311 -0.048611 0.010066 0.038546 8.595852 6.964148 -0.007600 -2.007427 12.855075 1.029874 5.968334 -0.000001 24 C 6.326282 7.239193 1.866800 0.089139 25.604867 0.33430625E+03 0.73860567E+04 7.663576 6.179991 0.236115 2.095497 0.999664 25.997524 73.296804 0.647106 0.428413 -1.052933 0.022877 0.015633 -0.041060 0.049534 -0.007102 0.005800 0.002791 0.060242 0.058097 -0.040828 0.014918 0.025910 8.531623 6.609283 -0.170592 -2.098253 12.388127 1.292583 6.597460 -0.000002 25 C 6.336827 5.860507 1.808527 -0.159820 30.797352 0.42404503E+03 0.99073169E+04 8.535682 6.885465 0.090662 2.002539 0.999670 29.280343 83.913878 0.625282 0.419262 -1.062394 0.003981 -0.003079 -0.011786 0.012816 0.004164 -0.001226 -0.017123 0.031652 0.035671 -0.029241 0.009399 0.019842 9.537179 6.716383 -0.772906 -2.047128 14.852765 2.062366 7.042388 -0.000004 26 C 7.910782 6.022709 0.050691 -0.154856 31.930238 0.43580341E+03 0.10268393E+05 8.791370 7.013710 0.085844 2.004714 0.999644 29.376863 84.991849 0.614127 0.423288 -1.058157 -0.010512 -0.000077 0.003541 0.011093 -0.007877 0.005254 -0.003633 0.036984 0.060363 -0.030287 0.007368 0.022919 9.876763 7.706067 0.500884 -2.105038 15.487817 1.073370 6.436404 0.000000 27 C 7.147612 5.230488 0.884713 0.024789 34.576109 0.42426648E+03 0.98461222E+04 9.267661 6.869612 -0.024764 2.003046 0.999261 26.687614 74.540662 0.632736 0.417116 -1.071068 -0.004942 0.040039 0.005904 0.040773 -0.002751 0.012616 -0.008621 0.057291 0.029523 -0.035217 0.003324 0.031894 11.326519 7.407735 -0.185676 -2.224921 19.488573 2.075595 7.083249 0.000000 28 C 7.189056 3.718479 0.755710 0.596103 23.544745 0.25431632E+03 0.52862636E+04 7.616740 5.673433 -0.066951 2.037835 0.999340 22.327007 62.544084 0.620844 0.474623 -1.018779 0.006895 -0.069495 0.000651 0.069840 -0.008523 0.072409 -0.009316 0.093442 0.087673 -0.062317 -0.041734 0.104051 9.124247 6.871431 0.147890 -2.238056 14.294464 0.830628 6.206844 0.000002 29 C 4.358444 -1.963212 7.128718 0.101007 25.487115 0.32356877E+03 0.71046330E+04 7.669033 6.105496 0.103567 2.058592 0.999471 25.837670 73.087132 0.645691 0.432023 -1.048668 0.034155 0.026390 0.014820 0.045636 -0.012187 -0.012102 0.010072 -0.008969 -0.136765 -0.048617 0.010076 0.038541 8.595925 6.964216 1.919785 0.586776 5.972953 -1.045114 12.850607 -0.000000 30 C 5.894403 -0.302380 7.469908 0.089133 25.605226 0.33431290E+03 0.73862386E+04 7.663642 6.180049 0.236097 2.095486 0.999664 25.997742 73.297543 0.647104 0.428412 -1.052933 -0.022878 -0.043824 0.003114 0.049534 -0.007607 0.005121 0.018675 0.007543 -0.099970 -0.040819 0.014908 0.025910 8.531693 6.609343 1.959690 0.769039 6.365540 -0.523263 12.620198 -0.000002 31 C 5.883852 0.039807 6.133091 -0.159777 30.795763 0.42401774E+03 0.99065050E+04 8.535334 6.885196 0.090761 2.002576 0.999670 29.279437 83.910134 0.625302 0.419257 -1.062400 -0.004020 -0.010406 -0.006381 0.012851 0.002380 -0.003608 -0.004964 -0.008621 -0.085306 -0.029241 0.009417 0.019823 9.536769 6.716157 1.736832 1.330866 6.553009 -0.439969 15.341140 -0.000004 32 C 4.309890 -1.690017 5.780960 -0.154845 31.930389 0.43580568E+03 0.10268474E+05 8.791452 7.013768 0.085779 2.004695 0.999644 29.376923 84.992518 0.614118 0.423293 -1.058152 0.010519 0.003415 0.000946 0.011100 -0.007305 0.006014 0.010414 -0.009647 -0.079525 -0.030281 0.007360 0.022922 9.876864 7.706161 2.160029 0.128105 6.597375 -1.607147 15.327055 0.000000 33 C 5.073061 -0.662814 5.263217 0.024733 34.577505 0.42428798E+03 0.98467420E+04 9.267873 6.869763 -0.024769 2.003035 0.999261 26.688335 74.543033 0.632733 0.417113 -1.071071 0.004942 -0.005929 0.040024 0.040761 -0.012886 -0.001020 0.004790 0.012776 -0.104155 -0.035217 0.003301 0.031915 11.326787 7.407917 2.076651 0.820050 6.969807 -1.698949 19.602636 0.000000 34 C 5.031610 -0.349859 3.778334 0.596112 23.544671 0.25431571E+03 0.52862512E+04 7.616756 5.673449 -0.067039 2.037812 0.999339 22.326932 62.544017 0.620839 0.474627 -1.018776 -0.006898 0.020687 -0.066342 0.069834 -0.071786 -0.012748 0.017266 0.005257 -0.176798 -0.062313 -0.041737 0.104050 9.124261 6.871469 2.185477 0.504467 6.421644 -1.543050 14.079669 0.000002 35 C 0.284907 0.655394 10.653271 0.101011 25.486823 0.32356420E+03 0.71045066E+04 7.668976 6.105459 0.103588 2.058600 0.999470 25.837498 73.086480 0.645692 0.432024 -1.048668 0.034152 -0.006567 -0.029538 0.045629 0.008059 0.015168 -0.011740 0.063395 0.080311 -0.048611 0.010066 0.038546 8.595852 6.964147 -0.007600 -2.007427 12.855074 1.029874 5.968334 -0.000001 36 C 1.820858 0.808154 8.964648 0.089139 25.604866 0.33430623E+03 0.73860560E+04 7.663576 6.179991 0.236115 2.095497 0.999664 25.997523 73.296800 0.647106 0.428413 -1.052933 -0.022877 -0.015633 0.041060 0.049534 -0.007102 0.005800 0.002791 0.060242 0.058097 -0.040828 0.014918 0.025910 8.531623 6.609283 -0.170592 -2.098252 12.388126 1.292582 6.597460 -0.000002 37 C 1.810313 2.186840 9.022921 -0.159820 30.797351 0.42404501E+03 0.99073164E+04 8.535682 6.885465 0.090662 2.002539 0.999670 29.280341 83.913870 0.625282 0.419262 -1.062394 -0.003981 0.003079 0.011786 0.012816 0.004164 -0.001226 -0.017123 0.031652 0.035671 -0.029241 0.009399 0.019842 9.537178 6.716383 -0.772906 -2.047128 14.852764 2.062366 7.042388 -0.000004 38 C 0.236358 2.024638 10.780757 -0.154857 31.930236 0.43580340E+03 0.10268392E+05 8.791370 7.013710 0.085844 2.004714 0.999644 29.376862 84.991848 0.614127 0.423288 -1.058157 0.010512 0.000077 -0.003541 0.011093 -0.007877 0.005254 -0.003634 0.036984 0.060364 -0.030287 0.007368 0.022919 9.876763 7.706068 0.500884 -2.105038 15.487818 1.073370 6.436404 0.000000 39 C 0.999528 2.816859 9.946735 0.024789 34.576109 0.42426648E+03 0.98461223E+04 9.267662 6.869612 -0.024764 2.003046 0.999261 26.687614 74.540663 0.632736 0.417116 -1.071068 0.004942 -0.040039 -0.005904 0.040773 -0.002751 0.012616 -0.008621 0.057291 0.029523 -0.035217 0.003324 0.031894 11.326519 7.407735 -0.185676 -2.224921 19.488573 2.075595 7.083249 0.000000 40 C 0.958084 4.328868 10.075738 0.596102 23.544746 0.25431634E+03 0.52862640E+04 7.616740 5.673433 -0.066951 2.037835 0.999340 22.327008 62.544087 0.620844 0.474623 -1.018779 -0.006895 0.069495 -0.000651 0.069840 -0.008523 0.072409 -0.009316 0.093442 0.087673 -0.062317 -0.041734 0.104051 9.124247 6.871432 0.147890 -2.238056 14.294465 0.830628 6.206845 0.000002 41 C 3.788696 10.010559 3.702730 0.101007 25.487114 0.32356876E+03 0.71046329E+04 7.669033 6.105496 0.103567 2.058592 0.999471 25.837669 73.087129 0.645690 0.432023 -1.048668 -0.034155 -0.026390 -0.014820 0.045636 -0.012187 -0.012102 0.010072 -0.008969 -0.136765 -0.048617 0.010076 0.038541 8.595925 6.964216 1.919784 0.586777 5.972953 -1.045114 12.850607 -0.000001 42 C 2.252737 8.349727 3.361540 0.089133 25.605225 0.33431289E+03 0.73862385E+04 7.663642 6.180050 0.236098 2.095486 0.999664 25.997741 73.297541 0.647104 0.428412 -1.052933 0.022878 0.043824 -0.003114 0.049534 -0.007607 0.005121 0.018675 0.007543 -0.099970 -0.040819 0.014908 0.025910 8.531694 6.609343 1.959690 0.769039 6.365540 -0.523263 12.620198 -0.000002 43 C 2.263288 8.007540 4.698357 -0.159777 30.795762 0.42401773E+03 0.99065049E+04 8.535334 6.885196 0.090761 2.002576 0.999670 29.279436 83.910130 0.625302 0.419257 -1.062400 0.004020 0.010406 0.006381 0.012851 0.002380 -0.003608 -0.004964 -0.008621 -0.085306 -0.029240 0.009417 0.019823 9.536768 6.716157 1.736832 1.330866 6.553009 -0.439969 15.341139 -0.000004 44 C 3.837250 9.737364 5.050488 -0.154845 31.930388 0.43580567E+03 0.10268473E+05 8.791453 7.013768 0.085779 2.004695 0.999644 29.376922 84.992517 0.614118 0.423293 -1.058152 -0.010519 -0.003415 -0.000946 0.011100 -0.007305 0.006014 0.010414 -0.009647 -0.079525 -0.030281 0.007360 0.022922 9.876864 7.706161 2.160029 0.128105 6.597375 -1.607147 15.327055 0.000000 45 C 3.074079 8.710161 5.568231 0.024733 34.577503 0.42428796E+03 0.98467412E+04 9.267873 6.869763 -0.024770 2.003035 0.999261 26.688334 74.543030 0.632733 0.417113 -1.071071 -0.004942 0.005929 -0.040024 0.040761 -0.012886 -0.001020 0.004790 0.012776 -0.104155 -0.035217 0.003301 0.031916 11.326786 7.407917 2.076651 0.820050 6.969806 -1.698949 19.602635 0.000000 46 C 3.115530 8.397206 7.053114 0.596112 23.544673 0.25431573E+03 0.52862518E+04 7.616756 5.673450 -0.067039 2.037812 0.999339 22.326933 62.544021 0.620839 0.474627 -1.018776 0.006898 -0.020687 0.066342 0.069834 -0.071786 -0.012747 0.017266 0.005257 -0.176798 -0.062313 -0.041737 0.104050 9.124261 6.871469 2.185478 0.504467 6.421645 -1.543050 14.079670 0.000002 47 N 7.082522 8.007559 1.069497 -0.221812 34.140655 0.52101344E+03 0.12589287E+05 8.805795 7.410096 -0.009981 2.031272 0.997837 27.574982 75.815530 0.641392 0.395212 -1.097617 -0.002256 -0.161880 -0.016093 0.162693 0.005114 -0.024419 -0.011313 0.149203 0.142374 -0.099274 0.024868 0.074406 9.697963 8.374877 0.041705 -2.508000 13.183870 0.726715 7.535142 -0.000001 48 N 5.138162 -1.287542 7.975412 -0.221814 34.140939 0.52101923E+03 0.12589464E+05 8.805846 7.410138 -0.010049 2.031247 0.997836 27.575129 75.816081 0.641390 0.395212 -1.097617 0.002254 0.031319 -0.159637 0.162695 0.024855 0.002153 0.030863 0.009308 -0.277309 -0.099274 0.024869 0.074405 9.698025 8.374944 2.413274 0.684075 7.604167 -0.955583 13.114964 -0.000001 49 N 1.064618 0.039788 9.761951 -0.221812 34.140653 0.52101341E+03 0.12589286E+05 8.805794 7.410096 -0.009981 2.031272 0.997837 27.574981 75.815526 0.641392 0.395212 -1.097617 0.002256 0.161880 0.016093 0.162693 0.005114 -0.024419 -0.011313 0.149203 0.142374 -0.099274 0.024868 0.074406 9.697962 8.374877 0.041705 -2.507999 13.183869 0.726715 7.535141 -0.000001 50 N 3.008978 9.334889 2.856036 -0.221814 34.140937 0.52101919E+03 0.12589463E+05 8.805846 7.410138 -0.010049 2.031247 0.997836 27.575128 75.816077 0.641390 0.395212 -1.097617 -0.002254 -0.031319 0.159637 0.162695 0.024855 0.002153 0.030863 0.009308 -0.277309 -0.099274 0.024869 0.074405 9.698024 8.374944 2.413273 0.684075 7.604166 -0.955583 13.114963 -0.000001 51 O 6.399053 3.070442 1.487483 -0.542713 32.990420 0.48798028E+03 0.11452446E+05 8.147560 6.798352 0.405945 2.191964 0.996656 27.065558 70.342954 0.734808 0.355170 -1.141810 0.021033 0.001959 -0.009410 0.023125 0.038307 0.017977 -0.047854 0.066428 0.035425 -0.083827 0.037662 0.046165 9.215919 7.341051 3.261428 -1.781434 13.678605 -2.540084 6.628100 -0.000005 52 O 5.033010 0.005610 10.746205 -0.557305 38.297909 0.57663946E+03 0.14101967E+05 9.024043 7.442597 0.223444 2.125242 0.995713 27.716341 73.396472 0.695272 0.360227 -1.138427 -0.011091 -0.008272 0.032559 0.035377 -0.040102 0.012636 0.023057 0.080696 0.083640 -0.077323 0.033536 0.043787 10.242047 9.402628 -3.018914 -3.369670 12.457273 3.995348 8.866241 -0.000002 53 O 5.821615 0.537827 3.369122 -0.542715 32.991005 0.48799108E+03 0.11452772E+05 8.147686 6.798450 0.405975 2.191973 0.996657 27.065736 70.343831 0.734798 0.355172 -1.141807 -0.021022 -0.009576 -0.000841 0.023115 -0.006154 -0.041866 -0.025807 -0.006720 -0.183967 -0.083827 0.037664 0.046163 9.216071 7.341153 2.647087 -2.608399 8.619760 -4.065447 11.687300 -0.000005 54 O 7.187691 10.287107 3.107434 -0.557301 38.296738 0.57661905E+03 0.14101319E+05 9.023800 7.442417 0.223624 2.125303 0.995715 27.715964 73.394679 0.695288 0.360222 -1.138432 0.011091 0.033563 0.001480 0.035379 -0.023669 0.034745 0.041924 0.018123 -0.104079 -0.077319 0.033536 0.043783 10.241753 9.402433 2.354706 3.863009 6.956848 2.336939 14.365977 -0.000002 55 O 1.748087 4.976905 9.343965 -0.542713 32.990421 0.48798030E+03 0.11452446E+05 8.147560 6.798352 0.405945 2.191964 0.996656 27.065558 70.342955 0.734808 0.355170 -1.141810 -0.021033 -0.001959 0.009410 0.023125 0.038307 0.017977 -0.047854 0.066428 0.035425 -0.083827 0.037662 0.046165 9.215919 7.341051 3.261428 -1.781434 13.678606 -2.540084 6.628100 -0.000005 56 O 3.114130 8.041737 0.085243 -0.557305 38.297904 0.57663937E+03 0.14101965E+05 9.024042 7.442597 0.223444 2.125242 0.995713 27.716339 73.396465 0.695272 0.360227 -1.138427 0.011091 0.008272 -0.032559 0.035377 -0.040102 0.012636 0.023057 0.080696 0.083640 -0.077323 0.033536 0.043787 10.242046 9.402627 -3.018914 -3.369669 12.457272 3.995347 8.866240 -0.000002 57 O 2.325525 7.509520 7.462326 -0.542715 32.990998 0.48799097E+03 0.11452769E+05 8.147684 6.798449 0.405976 2.191973 0.996657 27.065734 70.343822 0.734798 0.355172 -1.141807 0.021022 0.009576 0.000841 0.023116 -0.006154 -0.041866 -0.025807 -0.006720 -0.183967 -0.083826 0.037664 0.046163 9.216069 7.341152 2.647087 -2.608399 8.619758 -4.065446 11.687298 -0.000005 58 O 0.959449 -2.239760 7.724014 -0.557301 38.296742 0.57661912E+03 0.14101321E+05 9.023800 7.442417 0.223624 2.125303 0.995715 27.715966 73.394684 0.695289 0.360222 -1.138432 -0.011091 -0.033563 -0.001480 0.035379 -0.023669 0.034745 0.041924 0.018123 -0.104079 -0.077319 0.033536 0.043783 10.241753 9.402434 2.354706 3.863009 6.956848 2.336939 14.365978 -0.000002 59 F 4.168794 0.935701 0.980463 -0.530664 23.671176 0.40297778E+03 0.88830516E+04 6.353530 6.064652 0.334380 2.241699 0.996091 23.494168 56.381657 0.811826 0.342265 -1.169626 -0.047185 0.018011 0.018098 0.053651 0.006038 0.002701 0.003185 0.012106 -0.000273 -0.008956 -0.001034 0.009991 6.768170 6.892786 0.061304 1.045530 6.817850 -1.343614 6.593874 -0.000001 60 F 3.133053 -2.057587 10.025155 -0.567900 32.554617 0.55874193E+03 0.13323731E+05 7.959730 7.187686 0.054870 2.136405 0.992694 24.515909 60.573966 0.740787 0.346735 -1.169464 -0.000434 -0.024249 -0.024463 0.034448 0.000766 0.004771 0.004050 0.010952 -0.005671 -0.007861 -0.001176 0.009037 8.910065 12.906457 -0.203981 0.400339 6.280251 -0.770947 7.543487 -0.000001 61 F 8.051864 0.668618 1.178895 -0.530665 23.671244 0.40297917E+03 0.88830903E+04 6.353542 6.064662 0.334420 2.241711 0.996091 23.494207 56.381784 0.811826 0.342264 -1.169626 0.047191 0.012132 0.022470 0.053657 -0.000849 -0.006566 0.004292 0.008441 -0.011255 -0.008958 -0.001038 0.009996 6.768186 6.892792 -0.983327 -0.360506 7.355259 -1.181596 6.056508 -0.000001 62 F 9.087638 10.192329 0.923923 -0.567896 32.554535 0.55874010E+03 0.13323676E+05 7.959714 7.187672 0.054926 2.136423 0.992696 24.515868 60.573821 0.740788 0.346735 -1.169465 0.000438 -0.016417 -0.030273 0.034440 -0.004343 -0.002108 0.004106 0.010768 -0.006236 -0.007860 -0.001175 0.009034 8.910046 12.906432 -0.442183 0.079727 7.864344 -0.293326 5.959363 -0.000001 63 F 3.978346 7.111646 9.850985 -0.530664 23.671180 0.40297787E+03 0.88830539E+04 6.353530 6.064652 0.334380 2.241699 0.996091 23.494170 56.381663 0.811826 0.342265 -1.169626 0.047185 -0.018011 -0.018098 0.053651 0.006038 0.002701 0.003185 0.012106 -0.000274 -0.008956 -0.001034 0.009991 6.768171 6.892787 0.061304 1.045530 6.817851 -1.343614 6.593875 -0.000001 64 F 5.014087 10.104934 0.806293 -0.567900 32.554616 0.55874190E+03 0.13323731E+05 7.959730 7.187685 0.054870 2.136405 0.992694 24.515909 60.573965 0.740787 0.346735 -1.169464 0.000434 0.024249 0.024463 0.034448 0.000766 0.004771 0.004050 0.010952 -0.005671 -0.007861 -0.001176 0.009037 8.910065 12.906456 -0.203982 0.400339 6.280251 -0.770947 7.543487 -0.000001 65 F 0.095276 7.378729 9.652553 -0.530665 23.671245 0.40297921E+03 0.88830912E+04 6.353543 6.064662 0.334420 2.241711 0.996091 23.494207 56.381785 0.811826 0.342264 -1.169626 -0.047191 -0.012132 -0.022470 0.053657 -0.000849 -0.006566 0.004292 0.008441 -0.011255 -0.008958 -0.001038 0.009996 6.768187 6.892793 -0.983327 -0.360506 7.355260 -1.181597 6.056509 -0.000001 66 F -0.940498 -2.144982 9.907525 -0.567896 32.554538 0.55874018E+03 0.13323678E+05 7.959715 7.187672 0.054925 2.136422 0.992696 24.515870 60.573826 0.740788 0.346735 -1.169465 -0.000438 0.016417 0.030273 0.034440 -0.004343 -0.002108 0.004106 0.010769 -0.006236 -0.007860 -0.001175 0.009034 8.910047 12.906433 -0.442183 0.079727 7.864345 -0.293326 5.959363 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000061 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= 33922 The rms potential error without charges in kcal/mol is= 4.02899 The rms potential error with partial charges in kcal/mol is= 0.82698 The RRMSE value at monopole order= 0.20526 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.82219 The RRMSE value at monopole order with cloud penetration is= 0.20407 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34107 The RRMSE value at dipole order= 0.08465 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.32726 The RRMSE value at dipole order with cloud penetration= 0.08123 ****************************************************** 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.