312 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.381500 0.000000 0.000000 }, { 0.000000 20.067600 0.000000 }, { -4.494320 0.000000 29.091991 }] Zn 3.697896 18.529418 15.919719 0.810466 Zn 3.950381 11.603688 13.259839 0.817730 Zn 0.942124 8.495618 27.718267 0.810466 Zn 5.183959 1.569888 1.286157 0.817730 Zn 3.189284 1.538182 13.172272 0.810466 Zn 2.936799 8.463912 15.832152 0.817731 Zn 5.945056 11.571982 1.373724 0.810466 Zn 1.703221 18.497712 27.805834 0.817730 H 1.206249 12.347594 20.585493 0.291640 H 0.602411 12.486061 22.549202 0.291641 H 3.795829 13.940962 15.956957 0.133051 H 2.330753 11.428498 18.773062 0.136974 H 2.473340 15.472120 19.500362 0.141935 H 1.165439 11.456593 24.643826 0.134038 H 1.654367 13.940962 27.814853 0.131839 H 1.490893 15.478140 24.047440 0.144434 H 1.250102 17.812002 14.068887 0.098548 H -1.020029 17.838090 14.080524 0.121004 H -0.869734 19.288977 17.859573 0.129012 H 1.387194 19.250849 17.734478 0.106156 H 8.326842 16.967156 14.726366 0.123025 H 6.056770 17.057460 14.767095 0.106794 H 6.118923 19.991343 17.385374 0.100484 H 8.376476 -0.018061 17.344645 0.124011 H 1.544773 10.318760 11.741528 0.100723 H -0.726706 10.232469 11.761892 0.129094 H -0.673800 12.953636 14.764185 0.126420 H 1.647974 12.999791 14.624544 0.099590 H 8.668889 9.718739 12.527011 0.123907 H 6.340684 9.788975 12.524102 0.085711 H 6.334790 13.371042 14.013612 0.101737 H 8.663795 13.332913 14.188164 0.122220 H 3.433771 2.313794 23.052494 0.291640 H 4.037609 2.452261 21.088784 0.291641 H 0.844191 3.907162 27.681029 0.133051 H 2.309267 1.394698 24.864925 0.136974 H 2.166680 5.438320 24.137625 0.141935 H 3.474581 1.422793 18.994161 0.134038 H 2.985653 3.907162 15.823134 0.131839 H 3.149127 5.444340 19.590547 0.144435 H 7.884238 7.778202 0.477109 0.098548 H 10.154369 7.804290 0.465472 0.121004 H 5.509754 9.255177 25.778413 0.129012 H 3.252826 9.217049 25.903509 0.106156 H -3.686822 6.933356 28.911621 0.123025 H -1.416750 7.023660 28.870892 0.106794 H -1.478903 9.957543 26.252613 0.100484 H -3.736456 10.015739 26.293341 0.124011 H 7.589567 0.284960 2.804468 0.100723 H 9.861046 0.198669 2.784104 0.129094 H 5.313820 2.919836 28.873801 0.126420 H 2.992046 2.965991 29.013443 0.099590 H 0.465451 19.752539 2.018984 0.123907 H 2.793656 19.822775 2.021893 0.085711 H 2.799550 3.337242 0.532383 0.101737 H 0.470545 3.299113 0.357831 0.122220 H 5.680931 7.720006 8.506498 0.291640 H 6.284769 7.581539 6.542789 0.291641 H 3.091351 6.126638 13.135034 0.133051 H 4.556427 8.639102 10.318929 0.136974 H 4.413840 4.595480 9.591629 0.141935 H 5.721741 8.611007 4.448165 0.134038 H 5.232813 6.126638 1.277138 0.131839 H 5.396287 4.589460 5.044551 0.144435 H 5.637078 2.255598 15.023104 0.098548 H 7.907209 2.229510 15.011467 0.121004 H 7.756914 0.778623 11.232418 0.129012 H 5.499986 0.816751 11.357513 0.106156 H -1.439662 3.100444 14.365625 0.123025 H 0.830410 3.010140 14.324896 0.106794 H 0.768257 0.076257 11.706617 0.100484 H -1.489296 0.018061 11.747346 0.124011 H 5.342407 9.748840 17.350463 0.100723 H 7.613886 9.835131 17.330099 0.129094 H 7.560980 7.113964 14.327806 0.126420 H 5.239206 7.067809 14.467447 0.099590 H -1.781709 10.348861 16.564980 0.123907 H 0.546496 10.278625 16.567889 0.085711 H 0.552390 6.696558 15.078379 0.101737 H -1.776615 6.734687 14.903827 0.122220 H 3.453409 17.753806 6.039497 0.291640 H 2.849571 17.615339 8.003207 0.291641 H 6.042989 16.160438 1.410962 0.133051 H 4.577913 18.672902 4.227066 0.136974 H 4.720500 14.629280 4.954366 0.141935 H 3.412599 18.644807 10.097830 0.134038 H 3.901527 16.160438 13.268857 0.131839 H 3.738053 14.623260 9.501444 0.144435 H -0.997058 12.289398 28.614882 0.098548 H -3.267189 12.263310 28.626519 0.121004 H 1.377426 10.812423 3.313578 0.129012 H 3.634354 10.850551 3.188482 0.106156 H 10.574002 13.134244 0.180370 0.123025 H 8.303930 13.043940 0.221099 0.106794 H 8.366083 10.110057 2.839378 0.100484 H 10.623636 10.051861 2.798650 0.124011 H -0.702387 19.782640 26.287523 0.100723 H -2.973866 19.868931 26.307887 0.129094 H 1.573360 17.147764 0.218190 0.126420 H 3.895134 17.101609 0.078548 0.099590 H 6.421729 0.315061 27.073007 0.123907 H 4.093524 0.244825 27.070098 0.085711 H 4.087630 16.730358 28.559608 0.101737 H 6.416635 16.768487 28.734160 0.122220 C 3.369404 16.310945 17.170093 0.548478 C 3.105358 14.908220 17.626837 0.007558 C 3.382094 13.810522 16.800625 -0.158370 C 3.053325 12.552284 17.219549 -0.023227 C 2.514101 12.315486 18.485051 -0.255470 C 2.247427 13.409170 19.334537 0.269520 C 2.590992 14.731625 18.915613 -0.213989 C 3.339079 11.340201 16.349699 0.580697 C 1.754834 13.798482 21.720080 0.671439 C 1.344247 13.423218 24.134716 0.268526 C 1.276539 12.333547 24.992929 -0.244611 C 1.372396 12.538236 26.368981 -0.025762 C 1.547553 13.812529 26.878090 -0.156553 C 1.565182 14.896179 26.019877 0.006599 C 1.469985 14.729618 24.632189 -0.202692 C 1.341885 11.320133 27.273742 0.585012 C 1.680706 16.284857 26.531896 0.544902 C 0.804354 18.145124 14.839825 0.105390 C -0.545703 18.137097 14.848552 -0.193404 C -1.247285 18.556510 15.971503 0.103134 C -0.452947 18.989970 17.062453 -0.186623 C 0.884204 18.977929 16.975177 0.113405 C 8.672947 18.506341 16.029687 0.104050 C 7.897490 17.615339 15.273295 -0.192012 C 6.540214 17.665508 15.314024 0.109485 C 6.573286 19.375268 16.823898 0.097713 C 7.922653 19.405369 16.812262 -0.196002 C 1.078246 10.860585 12.367005 0.112500 C -0.268424 10.810416 12.361187 -0.182714 C -0.968465 11.607100 13.231038 0.102228 C -0.226201 12.415824 14.121252 -0.205545 C 1.160608 12.419838 14.051432 0.115966 C 8.903008 11.556931 13.265948 0.113009 C 8.217895 10.495355 12.838296 -0.197468 C 6.800029 10.549537 12.858660 0.098321 C 6.790845 12.588405 13.728511 0.098633 C 8.206820 12.602453 13.786695 -0.200311 C 1.270616 6.277145 26.467893 0.548479 C 1.534662 4.874420 26.011149 0.007558 C 1.257926 3.776722 26.837362 -0.158370 C 1.586695 2.518484 26.418437 -0.023227 C 2.125919 2.281686 25.152935 -0.255470 C 2.392593 3.375370 24.303449 0.269520 C 2.049028 4.697825 24.722374 -0.213989 C 1.300941 1.306401 27.288288 0.580697 C 2.885186 3.764682 21.917906 0.671439 C 3.295773 3.389418 19.503271 0.268526 C 3.363481 2.299747 18.645057 -0.244611 C 3.267624 2.504436 17.269006 -0.025762 C 3.092467 3.778729 16.759896 -0.156553 C 3.074838 4.862379 17.618110 0.006599 C 3.170035 4.695818 19.005798 -0.202692 C 3.298135 1.286333 16.364245 0.585012 C 2.959314 6.251057 17.106091 0.544902 C 3.835666 8.111324 28.798162 0.105390 C 5.185723 8.103297 28.789434 -0.193404 C 5.887305 8.522710 27.666483 0.103134 C 5.092967 8.956170 26.575534 -0.186623 C 3.755816 8.944129 26.662810 0.113405 C -4.032927 8.472541 27.608299 0.104050 C -3.257470 7.581539 28.364691 -0.192012 C -1.900194 7.631708 28.323962 0.109485 C -1.933266 9.341468 26.814088 0.097714 C -3.282633 9.371569 26.825725 -0.196002 C 8.056094 0.826785 2.178990 0.112500 C 9.402764 0.776616 2.184809 -0.182714 C 10.102805 1.573300 1.314958 0.102228 C 9.360541 2.382024 0.424743 -0.205545 C 7.973732 2.386038 0.494564 0.115966 C 0.231332 1.523131 1.280048 0.113009 C 0.916445 0.461555 1.707700 -0.197468 C 2.334311 0.515737 1.687335 0.098321 C 2.343495 2.554605 0.817485 0.098633 C 0.927520 2.568653 0.759301 -0.200311 C 3.517776 3.756655 11.921898 0.548478 C 3.781822 5.159380 11.465154 0.007558 C 3.505086 6.257078 12.291366 -0.158370 C 3.833855 7.515316 11.872442 -0.023227 C 4.373079 7.752114 10.606940 -0.255470 C 4.639753 6.658430 9.757454 0.269520 C 4.296188 5.335975 10.176378 -0.213989 C 3.548101 8.727399 12.742292 0.580697 C 5.132346 6.269118 7.371911 0.671439 C 5.542933 6.644382 4.957275 0.268526 C 5.610641 7.734053 4.099062 -0.244611 C 5.514784 7.529364 2.723010 -0.025762 C 5.339627 6.255071 2.213901 -0.156553 C 5.321998 5.171421 3.072114 0.006599 C 5.417195 5.337982 4.459802 -0.202692 C 5.545295 8.747467 1.818249 0.585012 C 5.206474 3.782743 2.560095 0.544902 C 6.082826 1.922476 14.252166 0.105390 C 7.432883 1.930503 14.243439 -0.193404 C 8.134465 1.511090 13.120488 0.103135 C 7.340127 1.077630 12.029538 -0.186623 C 6.002976 1.089671 12.116814 0.113405 C -1.785767 1.561259 13.062304 0.104050 C -1.010310 2.452261 13.818696 -0.192012 C 0.346966 2.402092 13.777967 0.109485 C 0.313894 0.692332 12.268093 0.097714 C -1.035473 0.662231 12.279729 -0.196002 C 5.808934 9.207015 16.724986 0.112500 C 7.155604 9.257184 16.730804 -0.182714 C 7.855645 8.460500 15.860953 0.102228 C 7.113381 7.651776 14.970739 -0.205545 C 5.726572 7.647762 15.040559 0.115966 C -2.015828 8.510669 15.826043 0.113009 C -1.330715 9.572245 16.253695 -0.197468 C 0.087151 9.518063 16.233331 0.098321 C 0.096335 7.479195 15.363480 0.098633 C -1.319640 7.465147 15.305296 -0.200311 C 5.616564 13.790455 2.624098 0.548478 C 5.352518 15.193180 3.080842 0.007558 C 5.629254 16.290878 2.254629 -0.158370 C 5.300485 17.549116 2.673554 -0.023227 C 4.761261 17.785914 3.939056 -0.255470 C 4.494587 16.692230 4.788542 0.269520 C 4.838152 15.369775 4.369617 -0.213989 C 5.586239 18.761199 1.803703 0.580697 C 4.001994 16.302918 7.174085 0.671440 C 3.591407 16.678182 9.588720 0.268526 C 3.523699 17.767853 10.446934 -0.244611 C 3.619556 17.563164 11.822985 -0.025762 C 3.794713 16.288871 12.332095 -0.156553 C 3.812342 15.205221 11.473881 0.006599 C 3.717145 15.371782 10.086193 -0.202692 C 3.589045 18.781267 12.727746 0.585012 C 3.927866 13.816543 11.985900 0.544902 C 3.051514 11.956276 0.293829 0.105390 C 1.701457 11.964303 0.302557 -0.193404 C 0.999875 11.544890 1.425508 0.103134 C 1.794213 11.111430 2.516457 -0.186623 C 3.131364 11.123471 2.429181 0.113405 C 10.920107 11.595059 1.483692 0.104050 C 10.144650 12.486061 0.727300 -0.192012 C 8.787374 12.435892 0.768029 0.109485 C 8.820446 10.726132 2.277903 0.097714 C 10.169813 10.696031 2.266266 -0.196002 C -1.168914 19.240815 26.913001 0.112500 C -2.515584 19.290984 26.907182 -0.182714 C -3.215625 18.494300 27.777033 0.102228 C -2.473361 17.685576 28.667248 -0.205545 C -1.086552 17.681562 28.597427 0.115966 C 6.655848 18.544469 27.811943 0.113009 C 5.970735 19.606045 27.384291 -0.197468 C 4.552869 19.551863 27.404656 0.098321 C 4.543685 17.512995 28.274506 0.098633 C 5.959660 17.498947 28.332690 -0.200311 N 1.675109 13.092102 20.556401 -0.474834 N 1.154372 13.140264 22.755755 -0.492964 N 1.555985 18.602665 15.860953 -0.197122 N 5.830414 18.526408 16.084962 -0.190072 N 1.823388 11.643222 13.216492 -0.201367 N 6.040858 11.556931 13.300858 -0.168854 N 2.964911 3.058302 23.081586 -0.474834 N 3.485648 3.106464 20.882231 -0.492964 N 3.084035 8.568865 27.777033 -0.197122 N -1.190394 8.492608 27.553025 -0.190072 N 7.310952 1.609422 1.329504 -0.201367 N 3.093482 1.523131 1.245137 -0.168854 N 5.212071 6.975498 8.535590 -0.474834 N 5.732808 6.927336 6.336236 -0.492964 N 5.331195 1.464935 13.231038 -0.197122 N 1.056766 1.541192 13.007029 -0.190072 N 5.063792 8.424378 15.875499 -0.201367 N 0.846322 8.510669 15.791133 -0.168854 N 3.922269 17.009298 6.010405 -0.474834 N 3.401532 16.961136 8.209760 -0.492964 N 3.803145 11.498735 1.314958 -0.197122 N 8.077574 11.574992 1.538966 -0.190072 N -0.423772 18.458178 27.762487 -0.201367 N 3.793698 18.544469 27.846854 -0.168854 O 3.334136 17.258136 17.973032 -0.558029 O 3.657815 16.465466 15.922047 -0.573290 O 1.700037 11.476660 28.454876 -0.569844 O 0.938591 10.252537 26.738449 -0.553134 O 3.996180 11.520809 15.293660 -0.581757 O 2.867773 10.240496 16.748259 -0.548115 O 1.717893 16.441385 27.823580 -0.580967 O 1.710131 17.260143 25.766776 -0.550871 O 2.284039 14.870092 21.816084 -0.512778 O 1.305884 7.224336 25.664954 -0.558029 O 0.982205 6.431666 27.715940 -0.573290 O 2.939983 1.442860 15.183110 -0.569844 O 3.701429 0.218737 16.899538 -0.553134 O 0.643840 1.487009 28.344327 -0.581757 O 1.772247 0.206696 26.889727 -0.548115 O 2.922127 6.407585 15.814406 -0.580967 O 2.929889 7.226343 17.871210 -0.550871 O 2.355981 4.836292 21.821902 -0.512778 O 3.553044 2.809464 11.118959 -0.558029 O 3.229365 3.602134 13.169944 -0.573290 O 5.187143 8.590940 0.637115 -0.569844 O 5.948589 9.815063 2.353542 -0.553134 O 2.891000 8.546791 13.798331 -0.581757 O 4.019407 9.827104 12.343732 -0.548115 O 5.169287 3.626215 1.268411 -0.580967 O 5.177049 2.807457 3.325215 -0.550871 O 4.603141 5.197508 7.275907 -0.512778 O 5.581296 12.843264 3.427037 -0.558029 O 5.904975 13.635934 1.376051 -0.573290 O 3.947197 18.624740 13.908881 -0.569844 O 3.185751 19.848863 12.192453 -0.553134 O 6.243340 18.580591 0.747664 -0.581757 O 5.114933 19.860904 2.202264 -0.548115 O 3.965053 13.660015 13.277585 -0.580967 O 3.957291 12.841257 11.220781 -0.550871 O 4.531199 15.231308 7.270089 -0.512778 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 3.697896 18.529418 15.919719 0.810466 111.785875 0.19951556E+04 0.64728634E+05 19.877954 15.357004 0.368321 1.950265 0.997683 48.633026 135.508770 0.425911 0.443269 -1.111235 0.013933 0.000182 -0.017736 0.022555 0.005220 -0.023731 0.027296 -0.161459 0.320889 -0.136905 0.019706 0.117199 27.017338 33.084925 1.171010 -1.626532 31.433207 -3.741524 16.533884 -0.000001 2 Zn 3.950381 11.603688 13.259839 0.817730 107.563971 0.19351311E+04 0.62307633E+05 19.389097 15.118675 0.391914 1.963989 0.997242 48.186375 133.784803 0.429464 0.442944 -1.111368 0.015401 -0.002742 0.012624 0.020102 -0.006309 -0.002383 0.030741 -0.161969 0.281452 -0.128145 0.021243 0.106902 26.092971 32.493594 -0.742627 -0.299272 29.486124 -3.946253 16.299196 -0.000000 3 Zn 0.942124 8.495618 27.718267 0.810466 111.785886 0.19951557E+04 0.64728637E+05 19.877956 15.357004 0.368321 1.950265 0.997683 48.633026 135.508769 0.425911 0.443269 -1.111235 -0.013933 0.000182 0.017736 0.022555 -0.005220 -0.023731 -0.027296 -0.161459 0.320888 -0.136905 0.019706 0.117199 27.017342 33.084929 -1.171007 -1.626535 31.433220 3.741524 16.533877 -0.000001 4 Zn 5.183959 1.569888 1.286157 0.817730 107.563977 0.19351311E+04 0.62307634E+05 19.389098 15.118675 0.391914 1.963989 0.997242 48.186375 133.784803 0.429464 0.442944 -1.111368 -0.015401 -0.002742 -0.012624 0.020101 0.006309 -0.002383 -0.030741 -0.161969 0.281452 -0.128145 0.021243 0.106902 26.092973 32.493597 0.742627 -0.299268 29.486127 3.946256 16.299196 -0.000000 5 Zn 3.189284 1.538182 13.172272 0.810466 111.785877 0.19951557E+04 0.64728637E+05 19.877954 15.357004 0.368321 1.950265 0.997683 48.633027 135.508772 0.425911 0.443269 -1.111235 -0.013933 -0.000182 0.017736 0.022555 0.005220 -0.023731 0.027296 -0.161459 0.320888 -0.136905 0.019706 0.117199 27.017338 33.084924 1.171010 -1.626532 31.433208 -3.741525 16.533884 -0.000001 6 Zn 2.936799 8.463912 15.832152 0.817731 107.563971 0.19351311E+04 0.62307634E+05 19.389097 15.118675 0.391913 1.963989 0.997242 48.186374 133.784799 0.429464 0.442944 -1.111368 -0.015401 0.002742 -0.012624 0.020101 -0.006309 -0.002383 0.030741 -0.161969 0.281452 -0.128145 0.021243 0.106902 26.092970 32.493593 -0.742627 -0.299272 29.486123 -3.946253 16.299196 -0.000000 7 Zn 5.945056 11.571982 1.373724 0.810466 111.785890 0.19951558E+04 0.64728640E+05 19.877956 15.357005 0.368321 1.950265 0.997683 48.633027 135.508773 0.425911 0.443269 -1.111235 0.013933 -0.000182 -0.017736 0.022555 -0.005220 -0.023731 -0.027296 -0.161459 0.320888 -0.136905 0.019706 0.117199 27.017343 33.084931 -1.171007 -1.626535 31.433221 3.741524 16.533878 -0.000001 8 Zn 1.703221 18.497712 27.805834 0.817730 107.563980 0.19351311E+04 0.62307636E+05 19.389098 15.118675 0.391914 1.963989 0.997242 48.186375 133.784801 0.429464 0.442944 -1.111368 0.015401 0.002742 0.012624 0.020101 0.006309 -0.002383 -0.030741 -0.161969 0.281452 -0.128145 0.021243 0.106902 26.092973 32.493596 0.742627 -0.299268 29.486127 3.946256 16.299196 -0.000000 9 H 1.206249 12.347594 20.585493 0.291640 0.662992 0.43072312E+01 0.35895494E+02 1.229538 1.191812 -1.016732 2.501089 0.999881 2.417011 6.053020 0.594313 1.236656 -0.721513 -0.019533 -0.032902 -0.002584 0.038351 0.020611 -0.008055 0.004332 -0.014576 0.009894 -0.026298 0.006003 0.020295 1.258321 1.124063 0.175948 -0.085903 1.287241 0.035163 1.363660 -0.000001 10 H 0.602411 12.486061 22.549202 0.291641 0.674350 0.44072741E+01 0.36902614E+02 1.240333 1.203839 -1.000390 2.509153 0.999898 2.409792 6.028836 0.593227 1.233099 -0.722777 -0.027075 -0.027916 -0.005959 0.039343 0.024010 0.000498 0.003424 -0.002206 0.026736 -0.028599 0.008315 0.020284 1.265910 1.176136 0.196066 0.018846 1.231722 0.043865 1.389871 -0.000002 11 H 3.795829 13.940962 15.956957 0.133051 1.151692 0.85268534E+01 0.86100218E+02 1.886391 1.759138 -1.535114 2.159751 0.991994 3.866363 11.424037 0.445706 1.360951 -0.689635 0.019604 0.005756 -0.035414 0.040885 0.003191 -0.008728 0.000535 0.006199 0.016318 -0.008926 -0.003197 0.012123 1.966167 1.680186 0.081024 -0.394618 1.849667 -0.069685 2.368649 0.000001 12 H 2.330753 11.428498 18.773062 0.136974 1.162637 0.86485499E+01 0.85442771E+02 1.741327 1.653744 -1.153841 2.337061 0.997112 3.335665 8.973348 0.522817 1.185836 -0.732143 -0.001719 -0.036554 0.011489 0.038356 0.002396 -0.006520 -0.009992 -0.016962 0.000978 -0.012507 -0.003884 0.016391 1.783731 1.412856 0.101401 -0.113168 2.198578 -0.017370 1.739758 -0.000001 13 H 2.473340 15.472120 19.500362 0.141935 1.268826 0.97411845E+01 0.10017438E+03 1.905141 1.799849 -1.451208 2.195951 0.994285 3.682271 10.453926 0.477606 1.247072 -0.715539 -0.001423 0.033212 0.024163 0.041096 -0.000712 -0.006294 0.009333 -0.009366 -0.012684 -0.012383 -0.000704 0.013087 1.949774 1.470133 -0.047199 -0.182663 2.138975 0.262232 2.240213 -0.000001 14 H 1.165439 11.456593 24.643826 0.134038 1.186362 0.88070796E+01 0.87291816E+02 1.753912 1.659978 -1.159622 2.330821 0.996976 3.359164 9.013022 0.526696 1.173287 -0.735044 -0.002768 -0.035847 -0.011882 0.037866 -0.000766 0.003234 0.009842 -0.020390 0.005841 -0.012482 -0.003650 0.016132 1.798937 1.377044 0.088568 0.018782 2.231162 0.064453 1.788605 -0.000001 15 H 1.654367 13.940962 27.814853 0.131839 1.074741 0.78429052E+01 0.77903625E+02 1.827982 1.706185 -1.578935 2.137373 0.991598 3.926292 11.675611 0.443015 1.391895 -0.682708 0.005060 0.005381 0.039537 0.040221 0.001468 0.003230 -0.000650 0.001491 0.030027 -0.006978 -0.003734 0.010713 1.904373 1.464402 0.020570 0.094961 1.805053 0.080038 2.443666 0.000001 16 H 1.490893 15.478140 24.047440 0.144434 1.300869 0.99934028E+01 0.10325806E+03 1.931470 1.819676 -1.440207 2.205362 0.994178 3.634097 10.286668 0.477078 1.242527 -0.717364 0.000859 0.033473 -0.022633 0.040416 0.000621 0.007803 -0.009632 -0.011292 0.002379 -0.013312 -0.000656 0.013969 1.978624 1.438473 0.005135 -0.035413 2.181942 -0.276517 2.315458 -0.000002 17 H 1.250102 17.812002 14.068887 0.098548 1.192626 0.87925409E+01 0.88427088E+02 1.870338 1.741502 -0.978477 2.415856 0.996919 3.586009 10.178311 0.470837 1.293496 -0.706667 0.021263 -0.020529 -0.037441 0.047702 -0.000795 0.000047 0.012100 0.013345 0.022662 -0.016557 0.002914 0.013643 1.946955 2.113658 -0.248682 -0.576331 1.632516 0.273534 2.094691 0.000001 18 H -1.020029 17.838090 14.080524 0.121004 1.190201 0.91966126E+01 0.92025337E+02 1.755038 1.698885 -1.018898 2.395635 0.997856 3.340672 8.968282 0.520110 1.176877 -0.735433 -0.014946 -0.010809 -0.030698 0.035813 -0.000570 0.000848 0.012740 0.018074 0.033726 -0.019905 0.003422 0.016483 1.751636 1.930683 0.155906 0.286862 1.520054 0.155372 1.804171 0.000001 19 H -0.869734 19.288977 17.859573 0.129012 1.099237 0.80406898E+01 0.77212324E+02 1.615391 1.549220 -0.882010 2.466493 0.999010 3.120989 8.006392 0.569834 1.119346 -0.750390 -0.011915 0.011206 0.033205 0.037015 0.000753 0.000090 0.010328 0.017665 0.034651 -0.018216 0.003070 0.015146 1.617844 1.712245 -0.116934 -0.251573 1.336397 0.178358 1.804891 -0.000002 20 H 1.387194 19.250849 17.734478 0.106156 1.275273 0.94258576E+01 0.95219987E+02 1.868911 1.739239 -0.992080 2.411511 0.997734 3.408074 9.293928 0.503814 1.203452 -0.728893 0.024826 0.011257 0.045493 0.053035 0.001607 0.003457 0.011312 0.015998 0.053473 -0.020287 -0.001523 0.021810 1.938613 2.104672 0.235433 0.505595 1.645821 0.234645 2.065347 -0.000001 21 H 8.326842 16.967156 14.726366 0.123025 1.091647 0.80131873E+01 0.77326176E+02 1.637958 1.568938 -0.896740 2.450587 0.998906 3.231474 8.467889 0.550995 1.151960 -0.740745 0.013731 -0.026545 -0.019608 0.035745 -0.000425 0.001140 0.015483 0.002847 -0.013716 -0.017636 0.003754 0.013881 1.652094 1.751711 -0.208734 -0.190601 1.767982 0.291384 1.436589 0.000001 22 H 6.056770 17.057460 14.767095 0.106794 1.141539 0.80523618E+01 0.79126315E+02 1.804333 1.655704 -1.056313 2.382566 0.996863 3.502339 9.787447 0.488242 1.276654 -0.709844 -0.024789 -0.033268 -0.030476 0.051479 0.001520 0.002220 0.018425 -0.002038 -0.009809 -0.018995 0.000269 0.018726 1.907474 2.119210 0.464083 0.387863 1.925697 0.367043 1.677516 0.000001 23 H 6.118923 19.991343 17.385374 0.100484 1.234801 0.88962892E+01 0.88423494E+02 1.810434 1.673728 -0.888026 2.450536 0.998934 3.384418 9.101927 0.521862 1.180843 -0.733658 -0.021547 0.029360 0.032338 0.048704 0.003827 -0.002640 0.015796 -0.005025 0.000376 -0.016079 -0.001099 0.017179 1.889182 2.053963 -0.463858 -0.354904 1.878594 0.385943 1.734989 -0.000000 24 H 8.376476 -0.018061 17.344645 0.124011 1.154409 0.86137651E+01 0.84309213E+02 1.681631 1.613185 -0.919417 2.442167 0.998708 3.216601 8.381935 0.552354 1.132940 -0.746729 0.014682 0.024966 0.020844 0.035683 0.001104 -0.000572 0.016651 0.001544 -0.012898 -0.018414 0.002966 0.015448 1.691479 1.837160 0.223454 0.231413 1.667963 0.271512 1.569315 -0.000001 25 H 1.544773 10.318760 11.741528 0.100723 1.262373 0.92713806E+01 0.93241149E+02 1.854890 1.723329 -0.860119 2.470066 0.998757 3.393416 9.222861 0.507014 1.201221 -0.729483 0.021708 -0.029481 -0.036390 0.051619 0.001460 -0.003446 0.017405 -0.000121 0.013403 -0.017310 -0.001697 0.019008 1.931653 2.107529 -0.453393 -0.390012 1.844566 0.375415 1.842863 -0.000001 26 H -0.726706 10.232469 11.761892 0.129094 1.100481 0.80633454E+01 0.77601699E+02 1.627044 1.559308 -0.879241 2.466142 0.999108 3.135989 8.093699 0.562821 1.130784 -0.747354 -0.013290 -0.021652 -0.024249 0.035121 0.000373 0.000915 0.016156 0.005167 -0.000503 -0.017538 0.002604 0.014934 1.637186 1.797336 0.237989 0.206158 1.521014 0.274395 1.593210 -0.000001 27 H -0.673800 12.953636 14.764185 0.126420 1.120497 0.84473637E+01 0.82799731E+02 1.690297 1.631923 -0.876621 2.464320 0.999150 3.245680 8.640280 0.528553 1.182251 -0.734165 -0.013997 0.020782 0.027110 0.036915 0.000837 -0.001932 0.015838 0.008452 0.006984 -0.017996 0.003139 0.014857 1.695230 1.838043 -0.208805 -0.177196 1.659341 0.270427 1.588306 0.000001 28 H 1.647974 12.999791 14.624544 0.099590 1.190240 0.86254393E+01 0.86799764E+02 1.893663 1.742112 -1.242147 2.287024 0.994277 3.757485 10.858504 0.461282 1.319479 -0.699368 0.024919 0.033755 0.026754 0.049761 0.000576 -0.000007 0.014860 0.000780 -0.019900 -0.017469 0.003691 0.013777 1.997822 2.125396 0.473553 0.459138 1.961721 0.414773 1.906348 0.000001 29 H 8.668889 9.718739 12.527011 0.123907 1.199395 0.91753352E+01 0.91934645E+02 1.776848 1.706459 -0.958712 2.423869 0.998404 3.359783 9.082056 0.513627 1.190148 -0.731975 0.017345 -0.031090 -0.010591 0.037143 -0.001503 0.000158 0.011958 -0.008001 -0.039719 -0.018226 0.002510 0.015717 1.789861 1.940516 -0.279755 -0.133917 1.959102 0.181454 1.469964 0.000000 30 H 6.340684 9.788975 12.524102 0.085711 1.236575 0.90623212E+01 0.91746562E+02 1.890020 1.744986 -1.146517 2.315446 0.995819 3.780826 10.734409 0.480153 1.260015 -0.711973 -0.022252 -0.035946 -0.020820 0.047125 -0.000385 -0.002029 0.011908 -0.013508 -0.024713 -0.014190 -0.002473 0.016663 1.991448 2.181674 0.586551 0.266720 2.216380 0.310162 1.576289 0.000000 31 H 6.334790 13.371042 14.013612 0.101737 1.162557 0.82405477E+01 0.81050999E+02 1.793337 1.650971 -0.956571 2.419277 0.998472 3.452151 9.500186 0.502053 1.240378 -0.718450 -0.024515 0.041228 0.014833 0.050207 0.000900 -0.003474 0.013123 -0.016295 -0.030097 -0.016860 -0.002236 0.019097 1.891821 2.035336 -0.547259 -0.126289 2.218748 0.214301 1.421380 0.000001 32 H 8.663795 13.332913 14.188164 0.122220 1.127004 0.82245666E+01 0.80092631E+02 1.687001 1.599281 -1.029081 2.389777 0.998015 3.315296 8.801801 0.539335 1.166186 -0.736555 0.016693 0.026694 0.017229 0.035890 -0.000032 0.001887 0.014096 -0.003207 -0.028712 -0.017918 0.003236 0.014682 1.715804 1.856366 0.266204 0.180063 1.918447 0.254232 1.372601 0.000001 33 H 3.433771 2.313794 23.052494 0.291640 0.662992 0.43072297E+01 0.35895475E+02 1.229537 1.191812 -1.016732 2.501089 0.999881 2.417011 6.053018 0.594314 1.236655 -0.721513 0.019533 -0.032902 0.002584 0.038351 -0.020611 -0.008055 -0.004332 -0.014576 0.009894 -0.026298 0.006003 0.020295 1.258321 1.124062 -0.175948 -0.085903 1.287241 -0.035163 1.363659 -0.000001 34 H 4.037609 2.452261 21.088784 0.291641 0.674349 0.44072730E+01 0.36902605E+02 1.240334 1.203839 -1.000390 2.509153 0.999898 2.409791 6.028835 0.593227 1.233100 -0.722777 0.027075 -0.027916 0.005959 0.039343 -0.024010 0.000498 -0.003424 -0.002206 0.026736 -0.028599 0.008315 0.020284 1.265910 1.176136 -0.196067 0.018846 1.231723 -0.043866 1.389871 -0.000002 35 H 0.844191 3.907162 27.681029 0.133051 1.151691 0.85268469E+01 0.86100137E+02 1.886390 1.759138 -1.535114 2.159751 0.991994 3.866363 11.424037 0.445706 1.360951 -0.689635 -0.019604 0.005756 0.035414 0.040885 -0.003191 -0.008728 -0.000535 0.006199 0.016318 -0.008926 -0.003197 0.012123 1.966167 1.680186 -0.081024 -0.394618 1.849667 0.069685 2.368648 0.000001 36 H 2.309267 1.394698 24.864925 0.136974 1.162636 0.86485461E+01 0.85442723E+02 1.741326 1.653744 -1.153840 2.337061 0.997112 3.335665 8.973347 0.522817 1.185836 -0.732143 0.001719 -0.036554 -0.011489 0.038356 -0.002396 -0.006520 0.009992 -0.016962 0.000978 -0.012507 -0.003884 0.016391 1.783730 1.412856 -0.101401 -0.113168 2.198578 0.017369 1.739757 -0.000001 37 H 2.166680 5.438320 24.137625 0.141935 1.268827 0.97411936E+01 0.10017449E+03 1.905142 1.799849 -1.451208 2.195951 0.994285 3.682273 10.453932 0.477606 1.247072 -0.715539 0.001423 0.033212 -0.024163 0.041096 0.000712 -0.006294 -0.009333 -0.009366 -0.012684 -0.012383 -0.000704 0.013087 1.949774 1.470133 0.047199 -0.182663 2.138976 -0.262232 2.240214 -0.000001 38 H 3.474581 1.422793 18.994161 0.134038 1.186361 0.88070782E+01 0.87291799E+02 1.753912 1.659978 -1.159622 2.330822 0.996976 3.359163 9.013019 0.526696 1.173287 -0.735044 0.002768 -0.035847 0.011882 0.037866 0.000766 0.003234 -0.009842 -0.020390 0.005841 -0.012482 -0.003650 0.016132 1.798937 1.377044 -0.088567 0.018782 2.231162 -0.064454 1.788606 -0.000001 39 H 2.985653 3.907162 15.823134 0.131839 1.074741 0.78428996E+01 0.77903555E+02 1.827982 1.706184 -1.578935 2.137373 0.991598 3.926292 11.675610 0.443016 1.391895 -0.682708 -0.005060 0.005381 -0.039537 0.040221 -0.001468 0.003230 0.000650 0.001491 0.030027 -0.006978 -0.003734 0.010713 1.904373 1.464401 -0.020570 0.094961 1.805052 -0.080038 2.443665 0.000001 40 H 3.149127 5.444340 19.590547 0.144435 1.300868 0.99933970E+01 0.10325798E+03 1.931469 1.819675 -1.440207 2.205362 0.994178 3.634096 10.286663 0.477079 1.242527 -0.717364 -0.000859 0.033473 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2.466493 0.999010 3.120989 8.006392 0.569834 1.119346 -0.750390 0.011915 0.011206 -0.033205 0.037015 -0.000753 0.000090 -0.010328 0.017665 0.034651 -0.018216 0.003070 0.015146 1.617845 1.712244 0.116934 -0.251573 1.336397 -0.178358 1.804892 -0.000002 44 H 3.252826 9.217049 25.903509 0.106156 1.275273 0.94258563E+01 0.95219979E+02 1.868912 1.739239 -0.992080 2.411511 0.997734 3.408073 9.293928 0.503813 1.203453 -0.728893 -0.024826 0.011257 -0.045493 0.053035 -0.001607 0.003457 -0.011312 0.015998 0.053473 -0.020287 -0.001523 0.021810 1.938614 2.104673 -0.235433 0.505596 1.645822 -0.234645 2.065348 -0.000001 45 H -3.686822 6.933356 28.911621 0.123025 1.091648 0.80131906E+01 0.77326212E+02 1.637959 1.568938 -0.896740 2.450587 0.998906 3.231474 8.467888 0.550995 1.151960 -0.740745 -0.013731 -0.026545 0.019608 0.035745 0.000425 0.001140 -0.015483 0.002847 -0.013716 -0.017636 0.003754 0.013881 1.652094 1.751710 0.208734 -0.190602 1.767982 -0.291384 1.436590 0.000001 46 H -1.416750 7.023660 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0.15711143E+05 9.499094 7.781889 0.222159 2.115340 0.995431 28.342660 75.636745 0.679478 0.360963 -1.138804 -0.002014 -0.002851 -0.015659 0.016043 -0.002388 0.004305 -0.047536 0.048914 0.165237 -0.070062 -0.003385 0.073447 11.437742 7.275099 -0.133500 -0.027856 13.849013 -4.867221 13.189114 0.000001 311 O 3.957291 12.841257 11.220781 -0.550871 28.446374 0.44473911E+03 0.10202445E+05 7.294801 6.448426 0.610004 2.235066 0.998992 27.385503 70.461941 0.761507 0.350617 -1.145031 0.002136 0.014554 0.007861 0.016678 0.003315 -0.005040 0.046214 0.008223 -0.171166 -0.078244 0.032887 0.045357 8.007946 5.011259 -0.174470 -0.084640 11.796061 0.375008 7.216520 -0.000002 312 O 4.531199 15.231308 7.270089 -0.512778 22.913493 0.34151967E+03 0.73171013E+04 6.212061 5.593793 0.877796 2.365159 0.998801 25.335995 62.525502 0.832059 0.343580 -1.153511 -0.012324 -0.001274 -0.004945 0.013340 0.007725 0.010950 0.008127 -0.044185 -0.085253 -0.033452 -0.005638 0.039089 6.486055 4.416719 -1.344935 -0.483104 7.152496 -0.317483 7.888951 -0.000008 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000018 The total net atomic charge of the unit cell is 0.000002 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= 631988 The rms potential error without charges in kcal/mol is= 7.69797 The rms potential error with partial charges in kcal/mol is= 0.60067 The RRMSE value at monopole order= 0.07803 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.60661 The RRMSE value at monopole order with cloud penetration is= 0.07880 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30208 The RRMSE value at dipole order= 0.03924 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29435 The RRMSE value at dipole order with cloud penetration= 0.03824 ****************************************************** 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.