324 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.884000 0.000000 0.000000 }, { -7.441861 17.288113 0.000000 }, { 0.000000 -5.936462 30.065524 }] Zn -1.848459 15.213248 6.960469 0.476683 Zn 2.074850 0.075666 12.314237 0.447914 Zn 5.910512 5.918134 17.517978 0.463727 Zn 1.848726 12.245017 21.993231 0.476035 Zn 12.809191 -2.892565 27.346999 0.448402 Zn 8.973639 8.886365 2.485216 0.463894 Zn 13.364351 -0.270416 5.838424 0.470780 Zn -1.890477 7.786263 16.325580 0.457581 Zn 9.521357 5.555588 10.959184 0.447391 Zn 1.519663 -3.238647 20.871186 0.470532 Zn 1.890654 10.754494 1.292818 0.458619 Zn 5.362767 2.587357 25.991946 0.449146 H 0.948248 15.487975 8.153770 0.083826 H 9.704382 -0.031060 9.263188 0.148626 H 6.230470 1.356604 10.658228 0.136480 H 5.027828 -0.254129 9.272208 0.082256 H 0.043201 1.833298 14.127790 0.096118 H 12.544275 2.076976 14.242039 0.138960 H 12.267406 -0.669786 11.394834 0.133636 H -0.191991 -0.714318 11.322676 0.062285 H 5.274950 4.628406 14.891454 0.100614 H 6.331699 2.998010 13.517460 0.107066 H 9.829447 3.594386 15.522830 0.123734 H 8.455665 4.594316 17.200486 0.093067 H 0.851365 -2.527456 13.150660 0.073646 H -5.937102 12.758624 14.359294 0.157513 H 3.926412 -1.691700 16.412770 0.151768 H 3.292362 -0.260921 14.735113 0.067564 H 7.933261 7.244247 19.452394 0.093896 H -5.426606 8.731370 19.293047 0.104149 H 8.711708 9.656930 15.691197 0.112279 H 7.040220 7.916695 15.573941 0.125252 H -1.388539 13.563006 18.463238 0.129149 H -2.217603 10.074412 19.933442 0.132205 H 8.211504 -3.692205 19.750043 0.094409 H -0.218679 10.218656 21.199201 0.074228 H -0.947973 12.519744 23.186532 0.082933 H 5.179646 -2.999291 24.295950 0.148518 H 8.653585 -1.611627 25.690990 0.137269 H 9.856197 -3.222360 24.304970 0.082853 H -0.043126 -1.134933 29.160552 0.097266 H 2.339804 -0.891255 29.274801 0.138398 H 2.616620 -3.638017 26.427596 0.133329 H 0.192016 -3.682549 26.355438 0.061481 H 9.609171 1.660175 29.924216 0.099265 H 8.552392 0.029779 28.550222 0.107745 H 5.054660 6.562617 0.490068 0.125382 H 6.428464 7.562547 2.167724 0.091610 H 14.032636 -5.495687 28.183422 0.073621 H 5.937353 9.790393 29.392056 0.157035 H 10.957613 1.276531 1.380008 0.152922 H 11.591680 -3.229152 29.767875 0.067534 H 6.950917 10.212478 4.419632 0.095351 H 5.426807 11.699601 4.260285 0.103651 H 6.172497 12.625161 0.658435 0.113077 H 7.843956 10.884926 0.541179 0.125003 H 1.388816 16.531237 3.430476 0.127167 H 2.217829 13.042643 4.900680 0.132812 H 6.672499 -0.723974 4.717281 0.095054 H 0.218911 13.186887 6.166439 0.073915 H 12.803242 1.393214 8.511550 0.086982 H -0.900446 2.504341 9.993780 0.120682 H 2.339797 2.466239 7.612591 0.140837 H 1.396135 0.751817 6.418989 0.106375 H 0.863357 7.472266 15.495771 0.090697 H 2.077881 6.555663 13.658768 0.114140 H -1.287406 5.000533 12.323858 0.107486 H -2.321837 5.503553 14.329229 0.095989 H 7.717401 3.995330 9.464627 0.102283 H 5.401445 3.298567 9.473647 0.123588 H 4.612619 6.051329 12.080328 0.117428 H 6.766341 6.902217 12.026210 0.110154 H 8.961738 8.121382 10.369599 0.056550 H 8.978122 9.854483 8.929461 0.133791 H -3.164264 7.973997 6.755723 0.144534 H 11.142223 5.906309 8.156777 0.100828 H -6.900088 15.854507 4.161069 0.067298 H -5.514404 13.904295 3.881459 0.152256 H 7.523976 12.735578 7.278863 0.133957 H 6.263315 14.479158 7.116510 0.067025 H 0.711536 9.278413 3.809302 0.092029 H -1.092403 9.231301 5.081074 0.142659 H -2.338168 12.767595 3.334267 0.141603 H -0.404740 12.642067 1.921187 0.098113 H 2.080808 -1.575017 23.544312 0.087256 H 0.900518 -0.463890 25.026542 0.120863 H 12.544267 -0.501992 22.645353 0.140682 H 13.487897 -2.216414 21.451751 0.105047 H -0.863187 10.440497 0.463009 0.089468 H -2.077732 3.587432 28.691530 0.115279 H 1.287526 2.032302 27.356620 0.109278 H 2.321971 2.535322 29.361991 0.096756 H 7.166693 1.027099 24.497389 0.102334 H 9.482638 0.330336 24.506409 0.124070 H 10.271516 3.083098 27.113090 0.114489 H 8.117808 3.933986 27.058972 0.110288 H 5.922425 5.153151 25.402361 0.054285 H 5.906065 6.886252 23.962223 0.133962 H 3.164413 5.005766 21.788485 0.142993 H 3.741898 2.938078 23.189539 0.099265 H 6.900356 12.886276 19.193831 0.068687 H 5.514640 10.936064 18.914221 0.149795 H 7.360252 9.767347 22.311625 0.134700 H -6.263059 11.510927 22.149272 0.065743 H -0.711375 6.310182 18.842064 0.091364 H 1.092568 6.263070 20.113836 0.143588 H 2.338384 9.799364 18.367029 0.141581 H 0.404949 9.673836 16.953949 0.097447 C 7.948061 -1.109647 8.631812 0.065498 C 8.797945 -0.264253 9.428548 -0.127885 C 7.974865 0.147166 10.531953 0.046790 C 6.632331 0.595357 10.258357 -0.149826 C 5.977427 -0.262929 9.299267 0.078060 C 8.768189 0.776031 11.602286 0.369890 C 10.707579 1.189126 12.714710 0.371135 C 8.824761 2.051456 13.373145 0.370580 C -0.497093 1.333113 13.526479 0.061054 C 12.917857 1.483644 13.604650 -0.147428 C 12.139417 0.828314 12.825953 0.067411 C 12.773467 -0.092137 11.954052 -0.155630 C -0.593854 -0.121475 11.945033 0.114007 C 6.172454 4.364689 15.053808 0.062300 C 6.845202 3.409557 14.199947 -0.153917 C 8.224946 3.036102 14.305176 0.038505 C 8.888779 3.668215 15.411588 -0.131052 C 8.085050 4.417149 16.346625 0.095849 C 1.623846 -2.505297 13.703866 0.112814 C -5.551600 13.615280 14.503609 -0.169551 C -4.634741 13.923388 15.534856 0.055324 C 3.375700 -1.967003 15.688190 -0.148931 C 3.003605 -1.161861 14.674982 0.097373 C -4.512700 12.798852 16.572117 0.373307 C -5.090213 10.865577 17.450030 0.400478 C 7.957079 7.795034 18.676704 0.096714 C 8.792078 8.720313 18.613566 -0.120863 C 8.872459 9.825186 17.588332 0.053178 C -3.115096 11.926355 18.171603 0.397696 C 8.396165 9.291459 16.508979 -0.112927 C 7.437627 8.201850 16.388717 0.014950 C -1.927353 11.834702 19.073568 0.071617 C -1.157842 12.827352 19.019450 -0.144844 C -1.650517 10.834319 19.867298 -0.129881 C 0.141533 12.885492 19.828213 0.077206 C -0.450864 10.946312 20.630963 0.085843 C 6.935949 -4.077878 23.664574 0.067033 C 6.086080 -3.232484 24.461310 -0.125907 C 6.909171 -2.821065 25.564715 0.045608 C 8.251711 -2.372874 25.291119 -0.151492 C 8.906598 -3.231160 24.332029 0.077737 C 6.115860 -2.192200 26.635048 0.373590 C 4.176480 -1.779105 27.747472 0.371733 C 6.059314 -0.916775 28.405907 0.373691 C 0.497158 -1.635118 28.559241 0.056656 C 1.966210 -1.484587 28.637412 -0.143740 C 2.744637 -2.139917 27.858715 0.064739 C 2.110569 -3.060368 26.986814 -0.154295 C 0.593890 -3.089706 26.977795 0.117571 C 8.711664 7.332920 0.021046 0.063789 C 8.038898 0.441326 29.232709 -0.154411 C 6.659149 0.067871 29.337938 0.038148 C 5.995329 6.636446 0.378826 -0.132770 C 6.799073 7.385380 1.313863 0.096380 C 13.260157 -5.473528 28.736628 0.112504 C 5.551864 10.647049 29.536371 -0.168187 C 4.635014 16.891619 0.502094 0.053645 C 11.508318 1.001228 0.655428 -0.148679 C 11.880423 -4.130092 29.707744 0.099583 C 4.512958 15.767083 1.539355 0.370976 C 5.090443 13.833808 2.417268 0.399292 C 6.927106 10.763265 3.643942 0.088365 C 6.092121 11.688544 3.580804 -0.115552 C 6.011755 12.793417 2.555570 0.053043 C 3.115346 14.894586 3.138841 0.398889 C 6.488037 12.259690 1.476217 -0.112455 C 7.446557 11.170081 1.355955 0.015266 C 1.927603 14.802933 4.040806 0.069312 C 1.158109 15.795583 3.986688 -0.141983 C 1.650754 13.802550 4.834536 -0.129086 C -0.141263 15.853723 4.795451 0.078788 C 0.451106 13.914543 5.598201 0.086132 C -1.150508 1.504203 8.352203 0.109503 C -0.483698 2.217405 9.188024 -0.157365 C 0.794840 2.558795 8.947500 0.077965 C 1.479499 2.126140 7.829062 -0.134541 C 0.888596 1.217113 7.074418 0.072883 C 1.492909 3.452147 9.921623 0.367790 C 1.347060 4.853025 11.722548 0.367959 C 3.274534 4.599437 10.730386 0.362023 C 0.427250 6.895524 14.879428 0.086886 C 1.166978 6.318139 13.776023 -0.137720 C 0.558214 5.394542 12.850005 0.053772 C -0.761997 5.358924 13.030398 -0.128711 C -1.431772 5.789797 14.157855 0.079831 C 7.083347 4.410960 10.038878 0.076718 C 5.681271 4.048816 9.981754 -0.126756 C 4.737633 4.818663 10.688294 0.074389 C 5.222859 5.664756 11.463984 -0.138483 C 6.522236 6.113725 11.554181 0.083987 C 9.467792 8.005546 9.572863 0.112530 C 9.509475 9.085558 8.761094 -0.140610 C -4.521675 9.017527 7.669715 0.080184 C -3.823624 7.994832 7.438211 -0.138748 C 10.771618 6.759789 8.352203 0.063184 C -4.395153 10.119432 6.659514 0.367264 C -5.103617 12.101947 5.637286 0.372866 C -3.219312 11.116403 5.060028 0.354311 C -6.888185 15.202189 4.855582 0.127826 C -6.023434 14.067455 4.666169 -0.171564 C -6.030881 13.302512 5.703430 0.072106 C 7.717472 13.417514 6.644481 -0.154790 C 7.037282 14.438524 6.569317 0.091431 C 0.046226 9.946464 3.683027 0.077460 C -0.962908 9.918476 4.437671 -0.135517 C -1.943755 11.031686 4.263291 0.066668 C -1.741326 12.033673 3.391391 -0.161387 C -0.586329 11.953215 2.555570 0.090586 C 1.150559 -1.464028 23.384965 0.107427 C 0.483762 -0.750826 24.220786 -0.155534 C -0.794771 -0.409436 23.980262 0.080427 C -1.479440 -0.842091 22.861824 -0.134436 C -0.888554 -1.751118 22.107180 0.073141 C -1.492822 0.483916 24.954385 0.364143 C -1.346944 1.884794 26.755310 0.369462 C 11.609574 1.631206 25.763148 0.362276 C -0.427092 3.927293 29.912190 0.088598 C -1.166833 3.349908 28.808785 -0.139267 C -0.558086 2.426311 27.882767 0.050914 C 0.762125 2.390693 28.063160 -0.129076 C 1.431910 2.821566 29.190617 0.079918 C 7.800756 1.442729 25.071640 0.080400 C 9.202826 1.080585 25.014516 -0.130200 C 10.146479 1.850432 25.721056 0.074027 C 9.661268 2.696525 26.496746 -0.132204 C 8.361899 3.145494 26.586943 0.081182 C 5.416367 5.037315 24.605625 0.116781 C 5.374699 6.117327 23.793856 -0.141101 C 4.521844 6.049296 22.702477 0.079790 C 3.823776 5.026601 22.470973 -0.138354 C 4.112517 3.791558 23.384965 0.065779 C 4.395337 7.151201 21.692276 0.367381 C 5.103830 9.133716 20.670048 0.372297 C 3.219507 8.148172 20.092790 0.354657 C 6.888445 12.233958 19.888344 0.124766 C 6.023675 11.099224 19.698931 -0.169048 C 6.031113 10.334281 20.736192 0.072236 C 7.166764 10.449283 21.677243 -0.157263 C 7.846971 11.470293 21.602079 0.097122 C -0.046055 6.978233 18.715789 0.078074 C 0.963082 6.950245 19.470433 -0.134729 C 1.943946 8.063455 19.296053 0.063563 C 1.741530 9.065442 18.424153 -0.158440 C 0.586530 8.984984 17.588332 0.087397 I 3.892468 -0.567369 5.878411 -0.431045 I -2.293358 12.986176 8.160084 -0.454342 I 2.419105 -0.919239 10.126068 -0.406545 I 3.349087 2.156802 13.282648 -0.444600 I 6.092090 4.687732 19.643009 -0.452850 I 3.850124 6.730374 16.423292 -0.453468 I 10.991541 -3.535600 20.911173 -0.430826 I 2.293593 10.017945 23.192846 -0.454490 I 12.464912 -3.887470 25.158830 -0.406270 I 11.534990 -0.811429 28.315410 -0.444640 I 8.792048 7.655963 4.610247 -0.452687 I -3.849964 9.698605 1.390530 -0.453680 I 11.276419 -1.051011 6.921685 -0.445663 I 13.544454 0.991854 3.683327 -0.453239 I -3.559877 6.256096 17.471677 -0.429727 I -2.296497 9.962779 15.178880 -0.419680 I 10.891115 3.661343 10.378619 -0.391015 I 9.777077 6.745907 13.346687 -0.465968 I 3.607586 -4.019242 21.954447 -0.445420 I 1.339574 -1.976377 18.716089 -0.453256 I 3.560033 9.224327 2.438915 -0.430042 I 2.296705 12.931010 0.146118 -0.420350 I 3.992977 0.693112 25.411381 -0.391354 I 5.107074 3.777676 28.379449 -0.465858 N 6.595105 -1.052793 8.466452 -0.167712 N 10.067561 0.539485 11.749607 -0.399398 N 10.137530 2.016711 13.601643 -0.360361 N 8.086510 1.629840 12.338891 -0.360554 N 0.131003 0.489042 12.600461 -0.142061 N 6.885403 4.861184 16.094075 -0.161309 N 2.332333 -1.444192 13.670794 -0.151518 N -5.417655 11.826562 16.593163 -0.387458 N -4.030470 10.955429 18.255786 -0.429393 N -3.402351 12.903545 17.302709 -0.400977 N 7.160781 7.575012 17.759705 -0.188779 N 0.303762 11.912874 20.603904 -0.148206 N 8.288905 -4.021024 23.499214 -0.168769 N 4.816485 -2.428746 26.782369 -0.402689 N 4.746545 -0.951520 28.634405 -0.360344 N 6.797555 -1.338391 27.371653 -0.364780 N -0.130955 -2.479189 27.633223 -0.143649 N 7.998726 7.829415 1.061313 -0.159725 N 12.551687 -4.412423 28.703556 -0.154209 N 5.417897 14.794793 1.560401 -0.384202 N 4.030704 13.923660 3.223024 -0.431698 N 3.402614 15.871776 2.269947 -0.401202 N 7.723397 10.543243 2.726943 -0.186696 N -0.303505 14.881105 5.571142 -0.150877 N -0.616179 0.895210 7.233765 -0.206214 N 0.735319 3.951819 10.910779 -0.391310 N 2.604761 5.343342 11.638364 -0.350988 N 2.792284 3.807544 9.750249 -0.391994 N -0.800682 6.626182 15.017729 -0.158993 N 7.448014 5.308499 10.886726 -0.172638 N 9.961932 6.948244 9.446588 -0.156231 N -5.198880 11.254230 6.638468 -0.418209 N -4.078111 12.145860 4.819503 -0.371022 N -3.277366 10.108793 5.907875 -0.369425 N 7.256083 15.417743 5.847744 -0.147091 N 0.254608 10.882403 2.672825 -0.202311 N 0.616216 -2.073021 22.266527 -0.205533 N -0.735221 0.983588 25.943541 -0.390579 N -2.604639 2.375111 26.671126 -0.352440 N 12.091808 0.839313 24.783011 -0.389943 N 0.800836 9.594413 -0.015033 -0.159773 N 7.436106 2.340268 25.919488 -0.174323 N 4.922210 3.980013 24.479350 -0.158683 N 5.199082 8.285999 21.671230 -0.417064 N 4.078321 9.177629 19.852265 -0.370816 N 3.277547 7.140562 20.940637 -0.369971 N 7.628183 12.449512 20.880506 -0.148326 N -0.254425 7.914172 17.705587 -0.200451 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 -1.848459 15.213248 6.960469 0.476683 130.446502 0.32459908E+04 0.11903233E+06 21.032638 18.594787 0.338822 1.865355 0.998421 58.956111 175.115552 0.418140 0.399454 -1.139596 -0.015594 0.014663 0.016687 0.027141 0.006156 -0.023804 0.011104 0.026792 -0.030294 -0.030770 -0.001159 0.031929 24.247805 25.809784 1.986084 -1.106139 20.972501 6.679196 25.961128 0.000000 2 Zn 2.074850 0.075666 12.314237 0.447914 131.596477 0.31773010E+04 0.11600472E+06 21.064512 18.322821 0.289879 1.849146 0.998776 59.497477 176.897739 0.423381 0.396239 -1.140791 0.014087 0.014616 0.013243 0.024237 0.013480 0.050208 0.008279 0.057730 -0.042463 -0.045216 -0.024522 0.069738 24.837887 25.663827 -2.756798 0.033884 24.288536 -6.403938 24.561297 -0.000002 3 Zn 5.910512 5.918134 17.517978 0.463727 130.434863 0.31031472E+04 0.11273904E+06 20.986474 18.130182 0.321021 1.861546 0.998473 59.217821 176.185875 0.424425 0.397222 -1.138987 -0.012499 -0.005851 0.000779 0.013823 -0.001603 0.002078 -0.002923 0.025962 -0.016645 -0.011626 -0.004466 0.016092 24.575861 24.073885 0.509617 -4.237539 24.665703 6.163840 24.987994 -0.000001 4 Zn 1.848726 12.245017 21.993231 0.476035 130.493755 0.32475631E+04 0.11910439E+06 21.037444 18.598957 0.334220 1.864146 0.998445 58.970698 175.169374 0.418105 0.399439 -1.139606 0.015837 0.014275 0.017356 0.027493 -0.006880 0.022840 0.011033 0.025356 -0.032186 -0.030583 -0.000080 0.030663 24.252845 25.813260 -1.989090 1.102767 20.979233 6.679993 25.966043 0.000001 5 Zn 12.809191 -2.892565 27.346999 0.448402 131.657955 0.31781057E+04 0.11604928E+06 21.076804 18.329237 0.286336 1.848129 0.998828 59.507785 176.979025 0.423136 0.396416 -1.140587 -0.013382 0.015069 0.013195 0.024088 -0.012948 -0.050660 0.008950 0.059525 -0.040173 -0.044955 -0.025676 0.070631 24.857985 25.681983 2.761631 -0.032073 24.314593 -6.415132 24.577379 0.000001 6 Zn 8.973639 8.886365 2.485216 0.463894 130.442006 0.31037751E+04 0.11276911E+06 20.989511 18.134088 0.317438 1.860622 0.998468 59.218586 176.201741 0.424301 0.397313 -1.138906 0.012688 -0.005047 0.000513 0.013665 0.000916 -0.002103 -0.002732 0.026799 -0.018375 -0.011681 -0.005026 0.016707 24.577409 24.079268 -0.514053 4.235215 24.667737 6.158336 24.985222 0.000001 7 Zn 13.364351 -0.270416 5.838424 0.470780 134.149653 0.31431567E+04 0.11451122E+06 21.353585 18.257878 0.322993 1.860886 0.998588 59.170955 176.052184 0.422725 0.397709 -1.139112 -0.006318 0.012628 0.001860 0.014243 0.013499 -0.013447 0.016897 -0.000259 -0.032988 -0.031064 0.011596 0.019468 25.245849 23.353134 -0.409854 4.278699 26.485408 6.566194 25.899004 0.000000 8 Zn -1.890477 7.786263 16.325580 0.457581 131.671835 0.33051745E+04 0.12187710E+06 21.226040 18.825995 0.329877 1.854847 0.998735 59.947221 179.157226 0.413072 0.402117 -1.136530 -0.027855 0.004386 -0.006298 0.028893 0.040123 0.015935 0.024303 0.029349 0.058474 -0.054248 -0.000217 0.054465 24.315226 27.877128 -3.970208 0.443917 21.391036 5.255302 23.677515 0.000001 9 Zn 9.521357 5.555588 10.959184 0.447391 135.255596 0.33353381E+04 0.12318815E+06 21.494766 18.811474 0.342757 1.856678 0.998852 60.093869 179.355662 0.416812 0.397866 -1.140302 -0.000654 0.008485 0.013689 0.016119 0.016843 0.036894 0.002659 -0.075550 -0.040556 -0.061470 0.011190 0.050280 25.307016 26.971756 2.200037 -1.346084 25.457518 -6.761401 23.491775 -0.000001 10 Zn 1.519663 -3.238647 20.871186 0.470532 134.341932 0.31494915E+04 0.11480952E+06 21.379568 18.281402 0.317495 1.858949 0.998623 59.221512 176.303312 0.422239 0.397933 -1.138855 0.006060 0.012681 0.001175 0.014103 -0.011906 0.013066 0.017667 -0.001882 -0.034387 -0.030778 0.011710 0.019069 25.274540 23.383663 0.409502 -4.281577 26.509608 6.570500 25.930348 0.000001 11 Zn 1.890654 10.754494 1.292818 0.458619 131.468420 0.32984076E+04 0.12155785E+06 21.198710 18.801593 0.332435 1.855959 0.998705 59.884263 178.882044 0.413534 0.401898 -1.136754 0.027884 0.004674 -0.007141 0.029161 -0.039821 -0.015898 0.024490 0.029637 0.057813 -0.054003 -0.000368 0.054371 24.284469 27.841276 3.964723 -0.447932 21.363264 5.249315 23.648866 0.000002 12 Zn 5.362767 2.587357 25.991946 0.449146 135.163075 0.33324184E+04 0.12306338E+06 21.494276 18.810682 0.332641 1.854264 0.998862 60.062310 179.296794 0.416539 0.398181 -1.139984 0.000561 0.008920 0.012710 0.015538 -0.018665 -0.036551 0.001563 -0.075610 -0.039849 -0.061661 0.010911 0.050750 25.306664 26.972395 -2.200314 1.345532 25.458332 -6.762771 23.489264 0.000001 13 H 0.948248 15.487975 8.153770 0.083826 1.509641 0.11439726E+02 0.12335992E+03 2.219615 2.008558 -1.224919 2.284583 0.993237 3.978761 11.845377 0.429500 1.322465 -0.699999 0.024619 -0.040349 -0.014254 0.049369 -0.004833 -0.000821 0.010693 0.005444 -0.033749 -0.017096 0.003910 0.013186 2.367907 2.106513 -0.394108 -0.362164 2.497583 0.876144 2.499625 -0.000001 14 H 9.704382 -0.031060 9.263188 0.148626 1.157127 0.85927816E+01 0.87780119E+02 1.956128 1.816673 -1.668858 2.102144 0.990622 4.044782 12.407654 0.416287 1.440294 -0.673374 0.032805 0.020231 -0.013606 0.040873 0.008390 -0.004838 0.005701 0.005549 -0.023214 -0.013942 0.001217 0.012725 2.025655 2.706060 0.264108 -0.153618 1.612507 0.115993 1.758397 -0.000000 15 H 6.230470 1.356604 10.658228 0.136480 1.081481 0.79183521E+01 0.79190739E+02 1.863076 1.737744 -1.588843 2.131977 0.991663 4.005869 12.126709 0.428251 1.430106 -0.675111 -0.016298 0.034991 0.005649 0.039011 -0.009261 0.003642 0.004525 0.003706 -0.034287 -0.014548 -0.000611 0.015159 1.930335 1.796372 -0.353794 -0.098505 2.282770 0.408957 1.711863 -0.000001 16 H 5.027828 -0.254129 9.272208 0.082256 1.280325 0.93829167E+01 0.97679054E+02 2.061800 1.868924 -1.531170 2.127342 0.990970 4.358984 13.361993 0.421469 1.395972 -0.680769 -0.044551 -0.006358 0.004719 0.045249 -0.000742 0.000335 0.014190 0.001584 -0.034693 -0.019731 0.006556 0.013175 2.178583 3.217511 0.017877 0.000836 1.646682 0.118486 1.671556 -0.000000 17 H 0.043201 1.833298 14.127790 0.096118 1.567173 0.12327985E+02 0.13390123E+03 2.182798 2.021460 -1.251538 2.270826 0.995399 3.802034 10.942092 0.453674 1.242995 -0.719137 0.023584 0.028384 0.038141 0.053071 -0.005277 0.000075 0.022318 -0.002456 0.024033 -0.021443 -0.004468 0.025911 2.249054 2.402957 0.394214 0.517602 2.149655 0.410431 2.194550 -0.000003 18 H 12.544275 2.076976 14.242039 0.138960 1.168833 0.86828853E+01 0.86668757E+02 1.819968 1.716686 -0.974889 2.428968 0.998639 3.365056 9.379550 0.482124 1.272767 -0.712654 -0.017801 0.022160 0.027104 0.039276 0.001532 0.001417 0.012807 -0.007577 0.023011 -0.009643 -0.007713 0.017356 1.853435 1.865644 -0.229395 -0.208870 1.852144 0.405712 1.842517 -0.000002 19 H 12.267406 -0.669786 11.394834 0.133636 1.400775 0.10937679E+02 0.11529457E+03 2.025041 1.907076 -1.284241 2.274324 0.996443 3.579723 10.147842 0.465994 1.246930 -0.718597 -0.021724 -0.029101 -0.023450 0.043228 0.006550 -0.002679 0.014565 -0.014121 -0.009930 -0.016339 -0.002787 0.019126 2.055349 2.207826 0.243558 0.315054 1.992602 0.374511 1.965620 -0.000003 20 H -0.191991 -0.714318 11.322676 0.062285 1.665638 0.13050606E+02 0.14471131E+03 2.288360 2.081966 -1.508750 2.128798 0.994348 4.308566 12.794858 0.443493 1.245512 -0.714163 0.016142 -0.023384 -0.024857 0.037752 0.007031 0.010029 0.011687 -0.001843 -0.004954 -0.012996 -0.006263 0.019258 2.397015 2.334176 -0.545923 -0.430399 2.384291 0.598882 2.472578 -0.000001 21 H 5.274950 4.628406 14.891454 0.100614 1.253024 0.93061822E+01 0.96599941E+02 2.030375 1.862819 -1.530280 2.139443 0.991460 4.215045 12.866524 0.421988 1.398303 -0.681060 -0.045242 0.004896 -0.012390 0.047163 0.000325 0.013863 0.007342 0.015396 0.011898 -0.014957 -0.004747 0.019704 2.118107 2.873071 -0.350618 0.184377 1.735181 0.073481 1.746069 -0.000000 22 H 6.331699 2.998010 13.517460 0.107066 1.183324 0.91047605E+01 0.94198729E+02 1.964501 1.849736 -1.614928 2.098827 0.990984 4.293752 13.178768 0.420095 1.409230 -0.678256 -0.021802 -0.015597 -0.025538 0.037024 -0.003086 0.007043 -0.000649 0.013865 -0.002422 -0.007389 -0.004500 0.011889 2.031479 2.061118 0.164293 0.339768 1.856174 0.405858 2.177146 -0.000001 23 H 9.829447 3.594386 15.522830 0.123734 1.439379 0.11324502E+02 0.12176574E+03 2.132364 1.989466 -1.522593 2.156713 0.992001 3.944311 11.712379 0.434625 1.310645 -0.701820 0.042322 0.002361 0.003427 0.042526 -0.000785 0.005147 -0.003705 0.023346 -0.000317 -0.012731 -0.001087 0.013818 2.192778 2.939928 -0.129237 0.026716 1.794171 0.160635 1.844235 -0.000002 24 H 8.455665 4.594316 17.200486 0.093067 1.449257 0.11106745E+02 0.11940606E+03 2.186160 1.999836 -1.415870 2.200959 0.991789 4.047080 12.202576 0.421923 1.350309 -0.693341 0.021377 0.002288 0.043366 0.048403 -0.009390 0.010918 0.006426 0.013530 0.004884 -0.018539 0.003054 0.015485 2.289890 1.966876 0.092418 0.382317 1.915239 0.478964 2.987555 -0.000001 25 H 0.851365 -2.527456 13.150660 0.073646 1.474039 0.11068276E+02 0.11624427E+03 2.045708 1.873635 -1.002461 2.385341 0.997344 3.646733 10.097692 0.490335 1.189382 -0.731975 -0.044449 -0.001203 -0.017212 0.047680 0.010598 0.012503 -0.005043 0.002500 -0.046280 -0.023415 0.003774 0.019641 2.131837 2.408632 -0.172862 0.747455 1.793281 -0.224452 2.193599 -0.000002 26 H -5.937102 12.758624 14.359294 0.157513 1.152216 0.84082246E+01 0.82772194E+02 1.765395 1.662685 -1.057469 2.401436 0.998232 3.202757 8.698524 0.504637 1.232954 -0.722533 -0.014310 -0.039297 -0.012689 0.043704 0.005293 0.014554 0.011428 -0.006196 -0.030034 -0.021422 0.000175 0.021247 1.800349 1.491075 0.264640 0.082465 2.330884 -0.051565 1.579086 -0.000001 27 H 3.926412 -1.691700 16.412770 0.151768 1.286440 0.97296383E+01 0.99730001E+02 1.934822 1.817463 -1.187600 2.342837 0.995779 3.361436 9.435757 0.469366 1.273109 -0.713965 0.026900 0.018785 0.032574 0.046234 0.013028 0.013923 0.004775 -0.003577 -0.010757 -0.017462 -0.004328 0.021790 1.957820 1.855716 0.121726 0.473759 1.746969 0.024967 2.270775 -0.000003 28 H 3.292362 -0.260921 14.735113 0.067564 1.509594 0.11217689E+02 0.12009967E+03 2.171780 1.948122 -1.477205 2.152031 0.993957 4.168174 12.272881 0.450928 1.268704 -0.708917 0.009155 0.036305 0.011916 0.039292 0.005677 0.012715 0.005162 -0.002057 0.029580 -0.013764 -0.005464 0.019228 2.314898 1.820342 0.487465 0.044156 3.350883 -0.268531 1.773470 -0.000002 29 H 7.933261 7.244247 19.452394 0.093896 1.606149 0.12566233E+02 0.13832978E+03 2.292001 2.092454 -1.265906 2.265742 0.994189 3.978085 11.854511 0.425851 1.306586 -0.704133 0.005367 -0.018204 0.033975 0.038916 0.004233 0.013257 -0.003379 0.016651 0.036557 -0.017256 -0.004118 0.021374 2.380714 1.872931 0.259808 -0.281278 2.463970 -0.739352 2.805242 0.000001 30 H -5.426606 8.731370 19.293047 0.104149 1.500927 0.12321568E+02 0.13431907E+03 2.149586 2.044579 -1.302468 2.250122 0.994147 3.855174 11.252816 0.441633 1.272252 -0.712278 0.029072 -0.011843 0.027464 0.041710 0.002908 0.015072 -0.010525 -0.002481 0.038435 -0.019897 -0.003247 0.023145 2.182237 2.471350 0.254284 0.479692 1.867735 0.117420 2.207625 0.000001 31 H 8.711708 9.656930 15.691197 0.112279 1.376893 0.11163436E+02 0.11982216E+03 2.092783 1.992158 -1.349252 2.236385 0.993056 3.936088 11.747113 0.428042 1.333155 -0.697571 0.019572 0.009294 -0.032137 0.038759 0.005763 0.000552 -0.003413 0.007266 0.038073 -0.013563 0.000364 0.013200 2.124912 1.822863 0.315860 -0.250161 2.055747 -0.221940 2.496125 0.000000 32 H 7.040220 7.916695 15.573941 0.125252 1.506079 0.11420114E+02 0.12334220E+03 2.227377 2.020902 -1.401621 2.220904 0.992259 3.913146 11.735654 0.422876 1.341070 -0.696164 -0.014671 -0.011855 -0.051540 0.054883 0.013833 0.006511 -0.004861 -0.011757 0.055000 -0.025692 0.005849 0.019843 2.374764 2.106637 0.411742 0.558854 2.206141 0.632016 2.811513 -0.000000 33 H -1.388539 13.563006 18.463238 0.129149 1.238082 0.92585164E+01 0.93451891E+02 1.848256 1.740214 -1.119864 2.349125 0.997823 3.428161 9.456847 0.494725 1.226579 -0.722792 -0.010091 0.031395 -0.019556 0.038340 0.007316 -0.005645 -0.009530 -0.023733 -0.031302 -0.015053 -0.007597 0.022650 1.877382 1.727082 -0.119354 0.270676 2.059200 -0.417471 1.845863 -0.000002 34 H -2.217603 10.074412 19.933442 0.132205 1.353321 0.10530761E+02 0.11069193E+03 2.036365 1.916676 -1.123919 2.355435 0.996790 3.594683 10.399385 0.445432 1.308184 -0.705326 -0.023731 -0.032341 0.005231 0.040453 0.008271 -0.002018 -0.013376 -0.022356 -0.015050 -0.013465 -0.009369 0.022833 2.070941 2.220176 0.461644 0.105707 2.322041 0.024592 1.670606 0.000001 35 H 8.211504 -3.692205 19.750043 0.094409 1.729838 0.13194946E+02 0.14642351E+03 2.359942 2.110418 -1.345348 2.218358 0.994930 4.015175 11.850988 0.436056 1.265787 -0.712700 0.025411 0.037306 -0.010302 0.046299 -0.000591 0.005645 -0.017682 -0.023508 0.000849 -0.016649 -0.008264 0.024913 2.469979 2.795450 0.920650 0.075313 2.735020 -0.024421 1.879466 -0.000003 36 H -0.218679 10.218656 21.199201 0.074228 1.750773 0.13965024E+02 0.15738029E+03 2.387261 2.175225 -1.387253 2.187943 0.994465 4.178079 12.478605 0.427759 1.270568 -0.711133 0.007334 -0.036033 0.022013 0.042857 0.013962 0.001583 -0.005574 -0.015077 -0.040407 -0.016340 -0.006702 0.023042 2.470693 2.130934 -0.472110 0.403912 2.832291 -0.597060 2.448853 0.000001 37 H -0.947973 12.519744 23.186532 0.082933 1.508065 0.11423829E+02 0.12309452E+03 2.213915 2.004026 -1.206966 2.291121 0.993504 3.976539 11.818196 0.431174 1.318336 -0.700838 -0.024901 -0.040569 -0.014419 0.049737 0.004724 0.000920 0.010781 0.004953 -0.033958 -0.017142 0.003963 0.013179 2.361308 2.101142 0.392442 0.360565 2.490523 0.872281 2.492259 0.000001 38 H 5.179646 -2.999291 24.295950 0.148518 1.160640 0.86243323E+01 0.88193012E+02 1.960756 1.820454 -1.675244 2.099032 0.990585 4.052529 12.442334 0.415654 1.441003 -0.673216 -0.032535 0.020417 -0.013202 0.040616 -0.008362 0.004957 0.005691 0.005737 -0.023652 -0.014062 0.001250 0.012812 2.030682 2.714297 -0.265302 0.154397 1.615683 0.116323 1.762065 0.000001 39 H 8.653585 -1.611627 25.690990 0.137269 1.074071 0.78500716E+01 0.78323830E+02 1.853836 1.729763 -1.577705 2.137991 0.991760 3.986094 12.045535 0.429492 1.429324 -0.675326 0.016334 0.034862 0.005393 0.038875 0.009345 -0.003622 0.004586 0.003456 -0.034308 -0.014594 -0.000628 0.015222 1.920406 1.787361 0.350902 0.097691 2.270114 0.405628 1.703743 0.000000 40 H 9.856197 -3.222360 24.304970 0.082853 1.278823 0.93701099E+01 0.97511392E+02 2.060128 1.867608 -1.530857 2.127931 0.990993 4.355512 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0.10956838E+02 0.11553830E+03 2.026512 1.908281 -1.282342 2.275162 0.996444 3.581260 10.151517 0.466053 1.246323 -0.718739 0.022041 -0.029041 -0.023536 0.043395 -0.006393 0.002523 0.014536 -0.014346 -0.009971 -0.016130 -0.003032 0.019162 2.056842 2.209350 -0.244069 -0.315642 1.994092 0.375223 1.967085 0.000002 44 H 0.192016 -3.682549 26.355438 0.061481 1.673701 0.13126359E+02 0.14577986E+03 2.296938 2.088939 -1.516968 2.125452 0.994144 4.318317 12.839002 0.442399 1.246632 -0.713915 -0.015747 -0.023704 -0.024782 0.037736 -0.006927 -0.009700 0.011792 -0.001304 -0.005000 -0.012960 -0.006077 0.019036 2.406415 2.343264 0.549333 0.433214 2.393577 0.602707 2.482404 0.000001 45 H 9.609171 1.660175 29.924216 0.099265 1.259606 0.93647787E+01 0.97350876E+02 2.036241 1.867684 -1.532373 2.137698 0.991427 4.227259 12.908958 0.421816 1.396820 -0.681311 0.046157 0.005038 -0.011809 0.047909 -0.000313 -0.013918 0.007373 0.015192 0.011452 -0.014965 -0.004718 0.019682 2.124497 2.883123 0.352253 -0.185199 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12.145860 4.819503 -0.371022 44.791123 0.59686740E+03 0.14954265E+05 10.678524 7.951922 0.078151 2.027962 0.997651 29.934902 84.427143 0.615349 0.397281 -1.093720 -0.014949 -0.090053 0.101922 0.136825 -0.024001 0.027831 0.114713 0.109818 -0.148821 -0.160598 0.075144 0.085455 13.493060 19.794644 -6.604734 -4.566694 11.585559 1.210865 9.098977 0.000002 310 N -3.277366 10.108793 5.907875 -0.369425 45.409637 0.58310025E+03 0.14543242E+05 10.802259 7.870443 0.024124 2.012910 0.997451 29.888957 84.464508 0.616455 0.398370 -1.091552 -0.081008 0.087318 0.002824 0.119141 0.108220 -0.000520 0.022929 -0.009832 0.235431 -0.148734 0.057354 0.091380 13.791186 12.939855 3.211615 -7.008613 12.454156 -6.674413 15.979547 -0.000000 311 N 7.256083 15.417743 5.847744 -0.147091 30.117251 0.41448439E+03 0.95707391E+04 8.382757 6.802038 -0.283354 1.971336 0.996638 26.360653 73.632048 0.633677 0.418602 -1.069271 0.058367 -0.095859 0.019001 0.113828 0.041970 0.015604 -0.000856 0.047767 0.083154 -0.062977 0.018157 0.044820 9.487331 7.777320 -2.774134 -2.334697 12.034060 0.196359 8.650613 0.000000 312 N 0.254608 10.882403 2.672825 -0.202311 37.192903 0.57390576E+03 0.14254308E+05 9.543638 7.922054 -0.288539 1.941281 0.996432 28.246354 79.604217 0.601360 0.410078 -1.083893 -0.104511 -0.015624 0.079424 0.132192 -0.009316 0.028899 -0.025994 -0.078114 0.020249 -0.055860 -0.000653 0.056513 10.867416 11.188601 -1.600445 -4.426840 9.500208 -0.534859 11.913438 0.000001 313 N 0.616216 -2.073021 22.266527 -0.205533 42.647586 0.60025990E+03 0.15005525E+05 10.350935 7.991985 -0.115023 1.994190 0.997529 28.167988 78.410898 0.614035 0.399026 -1.096531 -0.045159 0.071412 0.060213 0.103753 0.014294 0.031437 0.004708 0.065892 -0.048994 -0.030814 -0.026879 0.057693 12.717676 11.364866 -1.897872 -1.062864 11.680406 7.358813 15.107756 -0.000001 314 N -0.735221 0.983588 25.943541 -0.390579 44.495733 0.58193509E+03 0.14435571E+05 10.485462 7.775726 0.278313 2.088021 0.998621 29.778659 82.583720 0.633736 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0.46707741E+03 0.11074178E+05 9.339838 7.141683 -0.222676 1.970124 0.998496 27.244777 76.258182 0.630870 0.409490 -1.078852 -0.051543 -0.036693 -0.096556 0.115438 -0.006855 -0.046315 -0.017311 -0.025438 -0.098475 -0.067763 0.029658 0.038104 11.065812 12.510596 -1.109494 0.008037 9.150789 5.361662 11.536049 0.000001 318 N 7.436106 2.340268 25.919488 -0.174323 33.746688 0.50483237E+03 0.12150190E+05 8.876583 7.389975 -0.197523 1.976243 0.997335 27.433943 76.252796 0.627336 0.405667 -1.086192 0.117454 -0.037879 0.005826 0.123548 0.028969 0.014579 -0.000851 -0.059543 0.073749 -0.056206 0.023331 0.032875 10.001314 13.645678 -1.173864 0.971678 8.741701 2.464720 7.616563 -0.000000 319 N 4.922210 3.980013 24.479350 -0.158683 32.623889 0.43168223E+03 0.10044947E+05 8.780188 6.897366 -0.241872 1.969786 0.997908 26.837898 74.652479 0.636926 0.413270 -1.075344 -0.024092 0.083846 -0.069429 0.111494 -0.008151 -0.011454 0.045445 0.068579 0.043336 -0.066926 0.018106 0.048820 10.348847 7.276822 0.752200 2.980416 12.847005 -3.599125 10.922715 0.000000 320 N 5.199082 8.285999 21.671230 -0.417064 48.254908 0.63716948E+03 0.16207893E+05 11.089061 8.155238 0.189772 2.041001 0.998933 31.025549 87.831524 0.615155 0.391426 -1.099077 -0.149059 0.004130 -0.093498 0.176004 -0.013627 -0.147379 -0.006042 -0.140802 -0.106464 -0.192406 0.087339 0.105068 14.062046 9.892029 5.405725 -1.294138 21.216829 -6.694903 11.077280 0.000002 321 N 4.078321 9.177629 19.852265 -0.370816 44.866877 0.59803086E+03 0.14992325E+05 10.694821 7.963223 0.069458 2.025143 0.997654 29.960003 84.552789 0.614434 0.397636 -1.093358 0.014118 -0.091194 0.102717 0.138082 0.024460 -0.028900 0.113899 0.108062 -0.148414 -0.159730 0.074751 0.084979 13.514792 19.826822 6.616825 4.574683 11.604605 1.213806 9.112949 0.000000 322 N 3.277547 7.140562 20.940637 -0.369971 45.465298 0.58392117E+03 0.14569668E+05 10.813344 7.878028 0.024207 2.012501 0.997430 29.906271 84.546386 0.615883 0.398577 -1.091348 0.081933 0.087917 0.004020 0.120244 -0.108211 0.000338 0.022206 -0.011894 0.234979 -0.148603 0.057648 0.090954 13.805693 12.953776 -3.214055 7.016424 12.466872 -6.681101 15.996431 0.000000 323 N 7.628183 12.449512 20.880506 -0.148326 30.148328 0.41506164E+03 0.95874819E+04 8.389489 6.807804 -0.286195 1.970286 0.996581 26.374857 73.686816 0.633259 0.418729 -1.069181 -0.060646 -0.094808 0.018007 0.113977 -0.042567 -0.014732 -0.001608 0.049731 0.083522 -0.064060 0.019643 0.044417 9.495225 7.785043 2.777052 2.337253 12.044008 0.197363 8.656625 0.000001 324 N -0.254425 7.914172 17.705587 -0.200451 37.136055 0.57282964E+03 0.14218954E+05 9.527785 7.909835 -0.289387 1.940949 0.996351 28.222449 79.477089 0.602453 0.409582 -1.084370 0.106294 -0.014383 0.080116 0.133880 0.009474 -0.028844 -0.025719 -0.078204 0.019968 -0.055818 -0.000527 0.056345 10.846198 11.160569 1.598224 4.409458 9.489928 -0.539142 11.888096 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000050 The total net atomic charge of the unit cell is 0.000009 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= 571781 The rms potential error without charges in kcal/mol is= 5.73738 The rms potential error with partial charges in kcal/mol is= 1.55179 The RRMSE value at monopole order= 0.27047 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.53624 The RRMSE value at monopole order with cloud penetration is= 0.26776 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.67697 The RRMSE value at dipole order= 0.11799 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.66061 The RRMSE value at dipole order with cloud penetration= 0.11514 ****************************************************** 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.