110 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.406000 0.000000 0.000000 }, { 2.075908 13.346522 0.000000 }, { 1.037960 6.673270 12.418511 }] Zn 9.107545 13.502278 2.269359 0.742842 Zn 3.866594 6.829022 10.149152 0.742213 H 7.879357 5.266544 9.197149 0.104026 H 3.409466 17.650781 8.268245 0.106699 H 7.581388 3.280579 5.059301 0.118220 H 5.711620 4.300254 5.968336 0.112439 H 4.493060 16.413558 6.547039 0.108820 H 0.983877 2.326302 4.336544 0.121458 H 6.202724 15.158984 5.988206 0.135066 H 8.075442 14.244747 4.994725 0.100873 H 6.276717 14.051219 1.552314 0.086642 H 2.258267 1.537521 2.434028 0.138344 H 4.398164 3.103067 0.933872 0.106482 H 5.420852 5.024967 1.721206 0.123496 H 6.523896 13.154340 10.396777 0.114197 H 5.504955 11.251125 9.639248 0.112174 H 6.467248 7.185768 1.336232 0.105979 H 7.419089 14.932097 11.251171 0.111012 H 8.065706 17.241045 11.042540 0.128837 H 8.919103 19.225674 11.941640 0.106793 H 8.727601 10.703913 2.858741 0.093299 H 7.733347 8.748647 2.108663 0.131472 H 4.714308 11.939801 3.221362 0.103892 H 6.574510 10.977517 4.150266 0.105526 H 4.416343 9.953841 7.359210 0.118671 H 2.546574 10.973515 6.450175 0.112819 H 7.658105 9.740296 5.871472 0.108437 H 6.224833 8.999566 8.081967 0.122111 H 9.367770 8.485723 6.430305 0.134814 H 2.834489 7.571487 7.423786 0.100851 H 9.441767 7.377965 10.866197 0.085458 H 7.499225 8.210788 9.984483 0.138847 H 9.639123 9.776336 11.484639 0.107339 H 2.255810 11.698234 10.697305 0.122760 H 1.282938 6.481073 2.021734 0.115177 H 8.669998 4.577859 2.779263 0.112333 H 3.302207 13.859036 11.082279 0.107210 H 2.178130 8.258829 1.167340 0.111820 H 2.824748 10.567777 1.375971 0.129292 H 3.678144 12.552404 0.476871 0.108237 H 5.562558 17.377179 9.559770 0.094015 H 4.568305 15.421914 10.309848 0.130227 C 5.405156 5.540147 8.270728 0.557921 C 6.599808 4.908856 7.682091 -0.026415 C 7.818315 4.879494 8.355174 -0.117310 C 8.932187 4.290912 7.806276 -0.153826 C 8.854576 3.667629 6.544555 0.134186 C 7.648066 3.687648 5.891342 -0.148941 C 6.515234 4.300254 6.437756 -0.108513 C 3.727977 16.374852 6.018010 -0.127430 C 3.829849 15.743561 4.853154 -0.153057 C 5.074035 15.144302 4.306740 0.174393 C 6.196428 14.934762 5.086622 -0.197843 C 7.313176 14.380881 4.480599 0.106451 C 6.250893 14.258091 2.458865 0.078717 C 5.087765 14.778606 2.968024 -0.178909 C 4.733487 9.063631 10.896002 0.553810 C 5.358013 10.290177 11.425030 -0.020734 C 4.617734 3.779735 0.335300 -0.086659 C 5.240722 4.931540 0.814654 -0.146513 C 6.626654 12.609803 12.344000 0.126132 C 6.314424 12.472333 10.992866 -0.151461 C 5.700652 11.336543 10.543316 -0.099941 C 6.256070 7.173756 0.429680 -0.119660 C 7.620418 14.929428 12.160206 -0.165208 C 7.238138 9.456011 0.293077 0.174813 C 8.363238 17.262400 11.921771 -0.189258 C 7.870226 11.779640 0.039739 0.092426 C 8.343467 10.693235 2.011799 0.074984 C 7.762591 9.498721 1.559765 -0.195108 C 2.240108 12.213405 4.147783 0.558941 C 3.434761 11.582115 4.736420 -0.027092 C 4.653267 11.552752 4.063337 -0.116893 C 5.767140 10.964171 4.612235 -0.152433 C 5.689529 10.340890 5.873956 0.133025 C 4.483020 10.360910 6.527169 -0.149218 C 3.350187 10.973515 5.980755 -0.108698 C 6.893024 9.701591 6.400501 -0.127121 C 6.994897 9.070302 7.565357 -0.153452 C 8.239083 8.471043 8.111771 0.175573 C 9.361475 8.261502 7.331889 -0.198296 C 2.072224 7.707622 7.937912 0.105836 C 9.415942 7.584836 9.959646 0.080471 C 8.252814 8.105350 9.450487 -0.180333 C 7.898528 2.390363 1.522509 0.554647 C 8.523054 3.616908 0.993481 -0.020531 C 9.858693 10.453005 12.083211 -0.089579 C 2.075681 11.604809 11.603857 -0.143495 C 1.385694 5.936533 0.074511 0.125140 C 1.073465 5.799065 1.425645 -0.153725 C 8.865694 4.663276 1.875195 -0.099260 C 3.091029 13.847025 11.988831 -0.120274 C 2.379459 8.256159 0.258305 -0.166673 C 4.073097 16.129281 12.125434 0.174509 C 3.122279 10.589131 0.496740 -0.188016 C 4.705186 18.452910 12.378772 0.088525 C 5.178425 17.366502 10.406712 0.074236 C 4.597549 16.171989 10.858746 -0.192497 N 7.345369 14.031201 3.184106 -0.227424 N 8.370955 11.810338 1.286558 -0.224713 N 2.104418 7.357944 9.234405 -0.226219 N 5.205914 18.483606 11.131953 -0.224400 O 5.531986 6.031300 9.467873 -0.566861 O 4.319652 5.581521 7.659738 -0.577041 O 4.446391 8.093339 11.695754 -0.557615 O 4.510942 8.951519 9.669053 -0.542456 O 2.366937 12.704556 2.950638 -0.567494 O 9.560605 12.254780 4.758773 -0.577088 O 7.611432 1.420070 0.722757 -0.557651 O 7.675985 2.278253 2.749458 -0.542624 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 9.107545 13.502278 2.269359 0.742842 104.766751 0.21788917E+04 0.71988132E+05 18.290723 15.350963 0.413938 1.965978 0.997119 49.234678 136.722669 0.457103 0.405571 -1.140552 0.090964 0.041299 0.004234 0.099990 -0.012317 0.033989 -0.047685 -0.001713 0.171721 -0.049832 -0.039709 0.089542 21.782536 23.570721 1.060311 0.140688 27.287735 -0.312388 14.489153 -0.000000 2 Zn 3.866594 6.829022 10.149152 0.742213 104.753983 0.21788830E+04 0.71979475E+05 18.276952 15.340705 0.421273 1.967996 0.997075 49.228174 136.645220 0.457766 0.405031 -1.141064 0.091430 0.041464 -0.004701 0.100502 -0.012222 -0.033311 0.048192 -0.001894 0.171681 -0.050055 -0.039466 0.089521 21.764883 23.545571 1.063814 -0.140207 27.269378 0.313866 14.479700 0.000002 3 H 7.879357 5.266544 9.197149 0.104026 1.018761 0.74988682E+01 0.73460052E+02 1.749414 1.659208 -1.226822 2.287103 0.995110 3.840555 11.243617 0.454165 1.376693 -0.686408 0.003442 0.012792 0.032727 0.035306 -0.002939 0.006758 0.006433 0.017218 0.035389 -0.017032 0.000992 0.016040 1.799015 1.561679 -0.000498 -0.014345 1.638948 0.370513 2.196418 -0.000003 4 H 3.409466 17.650781 8.268245 0.106699 0.977554 0.69624427E+01 0.66979519E+02 1.705393 1.600883 -1.200474 2.304528 0.994492 3.773371 10.962335 0.461250 1.380349 -0.685664 0.030412 0.005609 0.014793 0.034281 -0.006061 0.000428 0.010310 0.016609 0.001796 -0.016465 0.005215 0.011251 1.750119 2.109644 -0.037460 0.427290 1.387937 0.077577 1.752775 -0.000002 5 H 7.581388 3.280579 5.059301 0.118220 0.993099 0.67850449E+01 0.64543672E+02 1.693160 1.556475 -1.197537 2.312439 0.995492 3.632195 10.330416 0.480886 1.338945 -0.694216 -0.002493 -0.016942 -0.030643 0.035103 -0.005983 0.004425 0.007298 0.010465 -0.009001 -0.013390 0.003815 0.009575 1.771988 1.521225 -0.046766 -0.041888 1.527063 0.471747 2.267677 -0.000001 6 H 5.711620 4.300254 5.968336 0.112439 1.206709 0.90361769E+01 0.90810686E+02 1.817596 1.716695 -1.134074 2.337266 0.996514 3.546726 9.817437 0.498335 1.223018 -0.722078 -0.032142 0.001500 -0.022350 0.039178 -0.001316 0.010147 0.004461 0.013649 0.028401 -0.013414 -0.003463 0.016877 1.841307 2.262808 0.001416 0.355819 1.473301 0.135862 1.787811 -0.000004 7 H 4.493060 16.413558 6.547039 0.108820 1.039417 0.77010659E+01 0.74932716E+02 1.693171 1.618559 -1.043134 2.384338 0.996880 3.543499 9.895873 0.493455 1.275668 -0.709057 0.029542 0.001896 0.017315 0.034295 -0.005963 0.003938 0.003819 0.012373 0.012169 -0.012193 0.003918 0.008275 1.717313 1.986890 -0.086974 0.230631 1.401350 0.183856 1.763700 -0.000002 8 H 0.983877 2.326302 4.336544 0.121458 0.906468 0.65277355E+01 0.62176758E+02 1.662595 1.580246 -1.272157 2.279351 0.994224 3.787915 11.173430 0.448252 1.434559 -0.674907 -0.032390 -0.004451 -0.012740 0.035089 0.000031 -0.004381 0.006431 0.010974 -0.005224 -0.010253 0.001373 0.008880 1.703495 1.959821 -0.067263 0.284377 1.394925 0.132438 1.755739 -0.000001 9 H 6.202724 15.158984 5.988206 0.135066 1.014681 0.72166528E+01 0.68360901E+02 1.610036 1.529177 -0.865371 2.482827 0.999346 3.168234 8.433456 0.532137 1.215096 -0.725367 -0.000463 0.007366 0.032760 0.033581 -0.006522 0.003066 0.002586 0.014366 0.034242 -0.015866 0.003558 0.012307 1.634664 1.453579 -0.064370 -0.052183 1.382475 0.264454 2.067936 -0.000003 10 H 8.075442 14.244747 4.994725 0.100873 1.203180 0.87509215E+01 0.87721150E+02 1.861146 1.723643 -1.014216 2.398475 0.997489 3.557723 10.013118 0.479936 1.273128 -0.710957 0.038079 -0.006336 0.029766 0.048746 -0.000828 0.006515 0.000538 0.020792 0.038154 -0.016811 0.000605 0.016206 1.923443 2.442300 -0.197562 0.433508 1.567965 -0.027283 1.760064 -0.000005 11 H 6.276717 14.051219 1.552314 0.086642 1.046690 0.74493567E+01 0.72826150E+02 1.778045 1.649345 -1.199346 2.294009 0.995064 3.879839 11.332729 0.457512 1.369416 -0.687584 -0.002791 -0.007674 -0.042497 0.043275 -0.000995 0.000013 0.008371 0.016414 0.014642 -0.014343 0.005755 0.008588 1.851187 1.498164 -0.046670 -0.081578 1.567723 0.188892 2.487674 0.000001 12 H 2.258267 1.537521 2.434028 0.138344 0.884475 0.61990018E+01 0.58058405E+02 1.617676 1.530838 -1.122076 2.368782 0.995936 3.518221 10.159121 0.461312 1.417646 -0.679584 -0.031086 0.001299 -0.019782 0.036869 -0.006354 0.005510 0.005947 0.019494 0.018414 -0.017036 0.005097 0.011939 1.659414 1.946393 -0.113321 0.323875 1.379703 -0.051206 1.652147 -0.000000 13 H 4.398164 3.103067 0.933872 0.106482 0.975772 0.69960936E+01 0.67350139E+02 1.702092 1.603499 -1.173591 2.314853 0.996081 3.750617 10.881923 0.461647 1.378203 -0.686279 -0.006568 -0.024254 0.022554 0.033765 0.004492 0.004062 -0.001442 -0.006808 0.021984 -0.010338 0.001934 0.008404 1.753817 1.441002 0.238934 -0.129404 2.029817 -0.483579 1.790632 -0.000001 14 H 5.420852 5.024967 1.721206 0.123496 1.005314 0.74870287E+01 0.71529046E+02 1.598617 1.558198 -0.768210 2.521354 0.999797 3.186968 8.500828 0.527189 1.216094 -0.725706 0.005690 0.000303 0.037553 0.037982 0.008706 0.002974 -0.001407 -0.016922 0.039477 -0.019055 0.005558 0.013497 1.584743 1.389081 0.060674 0.158758 1.421638 0.028762 1.943512 -0.000007 15 H 6.523896 13.154340 10.396777 0.114197 1.030589 0.75035711E+01 0.71446615E+02 1.595037 1.534004 -0.797049 2.499250 0.999565 3.211571 8.443490 0.546986 1.176025 -0.734679 0.008477 0.023510 -0.025076 0.035403 0.009781 0.002718 -0.004709 -0.013806 0.037401 -0.018882 0.004744 0.014138 1.600854 1.349877 0.193785 -0.055927 1.915453 -0.249750 1.537231 -0.000007 16 H 5.504955 11.251125 9.639248 0.112174 1.046153 0.76122140E+01 0.73742838E+02 1.691130 1.604039 -1.022882 2.392751 0.997765 3.485784 9.665788 0.498824 1.267506 -0.711262 -0.005942 -0.001362 -0.039217 0.039688 0.004344 0.001761 -0.006628 -0.010387 0.038588 -0.013830 -0.001660 0.015489 1.714654 1.388956 0.070813 0.182608 1.510229 0.208779 2.244777 -0.000002 17 H 6.467248 7.185768 1.336232 0.105979 1.089390 0.86963715E+01 0.86689773E+02 1.713147 1.695301 -1.007510 2.397252 0.997438 3.507962 9.717445 0.495780 1.239330 -0.718632 0.008099 0.003837 0.033861 0.035027 0.006490 0.000544 -0.000326 -0.009601 0.033454 -0.013664 0.002496 0.011168 1.695388 1.509073 0.135158 0.194402 1.692000 0.045671 1.885092 -0.000006 18 H 7.419089 14.932097 11.251171 0.111012 1.068334 0.84674908E+01 0.83924647E+02 1.695543 1.677139 -1.020111 2.391731 0.997401 3.492503 9.676000 0.496086 1.245703 -0.717049 -0.004858 -0.005629 -0.033705 0.034516 0.008431 0.000616 -0.000997 -0.013165 0.035862 -0.016708 0.004666 0.012042 1.678460 1.491115 0.102273 0.188359 1.674666 0.003077 1.869598 -0.000006 19 H 8.065706 17.241045 11.042540 0.128837 1.024216 0.76578076E+01 0.75241578E+02 1.745035 1.670756 -1.306952 2.270047 0.994034 3.691364 10.743585 0.456036 1.366951 -0.689180 -0.009081 -0.003684 -0.034517 0.035881 0.004658 0.005520 0.005743 -0.014121 0.030376 -0.014139 -0.000802 0.014941 1.765077 1.566082 0.035915 0.268716 1.539945 -0.122421 2.189203 -0.000003 20 H 8.919103 19.225674 11.941640 0.106793 0.958903 0.66340073E+01 0.62859195E+02 1.672913 1.555192 -1.029265 2.396977 0.997271 3.567588 10.182955 0.472814 1.367172 -0.689435 -0.000305 0.041109 -0.028598 0.050078 0.005548 0.002783 -0.007303 -0.021100 0.004867 -0.014135 -0.000369 0.014503 1.745470 1.373024 0.071685 -0.004105 2.110985 -0.432176 1.752402 0.000000 21 H 8.727601 10.703913 2.858741 0.093299 1.157436 0.84235560E+01 0.84091647E+02 1.840925 1.709680 -1.091244 2.351381 0.996598 3.712375 10.612484 0.471502 1.301264 -0.703272 0.019012 -0.004718 0.041906 0.046258 -0.000027 0.008919 -0.012215 -0.012250 0.014914 -0.015130 -0.003069 0.018200 1.901936 1.753498 0.116732 0.414485 1.547911 0.158770 2.404398 -0.000001 22 H 7.733347 8.748647 2.108663 0.131472 0.985269 0.71857742E+01 0.68256125E+02 1.601343 1.543928 -0.826518 2.497675 0.999580 3.224778 8.703901 0.518354 1.243975 -0.718366 -0.002953 -0.027898 0.019911 0.034402 0.005393 0.007953 -0.006849 -0.013747 0.023692 -0.016671 0.003353 0.013317 1.606388 1.335210 0.071348 0.011884 1.941557 -0.227625 1.542397 -0.000005 23 H 4.714308 11.939801 3.221362 0.103892 1.018187 0.74935230E+01 0.73395743E+02 1.748998 1.658798 -1.229150 2.286098 0.995191 3.839317 11.239647 0.454139 1.376995 -0.686360 0.003447 0.012894 -0.032821 0.035431 -0.002942 -0.006819 -0.006249 0.017351 0.035374 -0.017004 0.000959 0.016045 1.798594 1.561233 -0.000462 0.014267 1.638565 -0.370449 2.195985 -0.000003 24 H 6.574510 10.977517 4.150266 0.105526 0.980840 0.69875078E+01 0.67241441E+02 1.704812 1.600337 -1.193004 2.306846 0.994587 3.773882 10.944434 0.463084 1.374459 -0.686801 0.030934 0.005511 -0.014961 0.034802 -0.006029 -0.000535 -0.010482 0.016815 0.002707 -0.016725 0.005533 0.011193 1.749508 2.108915 -0.037431 -0.427140 1.387469 -0.077526 1.752140 -0.000001 25 H 4.416343 9.953841 7.359210 0.118671 0.989943 0.67610483E+01 0.64283046E+02 1.692541 1.556035 -1.194864 2.314043 0.995561 3.629829 10.333995 0.479698 1.342937 -0.693435 -0.002563 -0.017101 0.030479 0.035043 -0.005942 -0.004501 -0.007205 0.010578 -0.009147 -0.013347 0.003706 0.009641 1.771290 1.520895 -0.046801 0.041910 1.526547 -0.471290 2.266427 -0.000001 26 H 2.546574 10.973515 6.450175 0.112819 1.207554 0.90453448E+01 0.90948962E+02 1.820604 1.719271 -1.199472 2.308130 0.995918 3.547849 9.831189 0.497094 1.225448 -0.721536 -0.032020 0.001891 0.022464 0.039160 -0.001402 -0.010081 -0.004547 0.013491 0.028612 -0.013459 -0.003376 0.016835 1.844451 2.267225 0.001425 -0.356939 1.475333 -0.136226 1.790796 -0.000004 27 H 7.658105 9.740296 5.871472 0.108437 1.041552 0.77213295E+01 0.75186741E+02 1.696175 1.621206 -1.041103 2.385151 0.996906 3.548185 9.915932 0.492767 1.276484 -0.708873 0.029691 0.001468 -0.017429 0.034460 -0.005673 -0.003760 -0.003834 0.012563 0.012357 -0.012049 0.003947 0.008102 1.720428 1.990897 -0.087186 -0.231453 1.403470 -0.184368 1.766917 -0.000001 28 H 6.224833 8.999566 8.081967 0.122111 0.905972 0.65245337E+01 0.62152200E+02 1.663372 1.580908 -1.287674 2.273344 0.994041 3.790306 11.188990 0.447614 1.436465 -0.674536 -0.032331 -0.004362 0.012374 0.034892 -0.000179 0.004474 -0.006382 0.010870 -0.004406 -0.010112 0.001152 0.008960 1.704331 1.960895 -0.067325 -0.284669 1.395504 -0.132527 1.756594 -0.000001 29 H 9.367770 8.485723 6.430305 0.134814 1.014217 0.72120121E+01 0.68299470E+02 1.608831 1.528123 -0.854430 2.486899 0.999416 3.167808 8.428629 0.532664 1.214204 -0.725569 -0.000435 0.007334 -0.032968 0.033777 -0.006405 -0.003088 -0.002504 0.014181 0.033741 -0.015624 0.003465 0.012159 1.633404 1.452632 -0.064318 0.052148 1.381580 -0.264104 2.066000 -0.000002 30 H 2.834489 7.571487 7.423786 0.100851 1.201894 0.87395966E+01 0.87573925E+02 1.859251 1.722091 -1.003239 2.403181 0.997656 3.556471 10.005674 0.480364 1.272483 -0.711090 0.037967 -0.006528 -0.029635 0.048604 -0.000834 -0.006696 -0.000642 0.020924 0.037884 -0.016839 0.000525 0.016314 1.921386 2.439263 -0.197192 -0.432623 1.566624 0.027196 1.758272 -0.000005 31 H 9.441767 7.377965 10.866197 0.085458 1.048849 0.74655319E+01 0.73000295E+02 1.778130 1.649314 -1.191758 2.296701 0.995140 3.880291 11.323345 0.458422 1.366397 -0.688185 -0.002548 -0.007549 0.043061 0.043792 -0.000983 0.000024 -0.008597 0.016391 0.014366 -0.014473 0.005777 0.008696 1.851310 1.498065 -0.046662 0.081628 1.567655 -0.189055 2.488208 0.000001 32 H 7.499225 8.210788 9.984483 0.138847 0.882043 0.61758675E+01 0.57759230E+02 1.611582 1.525600 -1.107733 2.374916 0.996218 3.505803 10.099774 0.463413 1.413237 -0.680449 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1.530568 -0.788353 2.502660 0.999608 3.209542 8.429409 0.548486 1.173787 -0.735168 0.008729 0.022998 0.025245 0.035248 0.009671 -0.002780 0.004773 -0.013558 0.036591 -0.018624 0.004684 0.013940 1.596877 1.347072 0.192919 0.055561 1.909992 0.248357 1.533567 -0.000007 36 H 8.669998 4.577859 2.779263 0.112333 1.046307 0.76123758E+01 0.73741009E+02 1.690907 1.603730 -1.017884 2.394486 0.997807 3.485234 9.662419 0.499049 1.266992 -0.711371 -0.005608 -0.001274 0.038984 0.039406 0.004631 -0.001928 0.006421 -0.009939 0.038923 -0.013967 -0.001444 0.015411 1.714472 1.388723 0.070799 -0.182703 1.509892 -0.208809 2.244799 -0.000002 37 H 3.302207 13.859036 11.082279 0.107210 1.089985 0.87066243E+01 0.86848060E+02 1.716498 1.698524 -1.022811 2.391247 0.997224 3.508869 9.734264 0.494164 1.242581 -0.717909 0.007932 0.003898 -0.033453 0.034601 0.006457 -0.000517 0.000417 -0.009546 0.033347 -0.013605 0.002470 0.011135 1.698699 1.511769 0.135656 -0.195004 1.695428 -0.045805 1.888900 -0.000006 38 H 2.178130 8.258829 1.167340 0.111820 1.066983 0.84590974E+01 0.83860003E+02 1.697899 1.679438 -1.033775 2.386947 0.997299 3.491265 9.688475 0.494129 1.250360 -0.716044 -0.004673 -0.005609 0.033044 0.033841 0.008434 -0.000650 0.000873 -0.013011 0.036655 -0.016793 0.004511 0.012283 1.680823 1.493125 0.102538 -0.188648 1.677273 -0.003040 1.872070 -0.000006 39 H 2.824748 10.567777 1.375971 0.129292 1.023257 0.76469809E+01 0.75101035E+02 1.743195 1.668971 -1.303739 2.271454 0.993968 3.687805 10.727242 0.456574 1.365963 -0.689374 -0.009069 -0.003730 0.034425 0.035794 0.004725 -0.005571 -0.005760 -0.014304 0.029811 -0.014177 -0.000723 0.014900 1.763230 1.564426 0.035863 -0.268463 1.538267 0.122148 2.186999 -0.000003 40 H 3.678144 12.552404 0.476871 0.108237 0.953900 0.65962304E+01 0.62453747E+02 1.671953 1.554541 -1.042464 2.392936 0.997044 3.565225 10.194543 0.470873 1.373852 -0.688136 -0.000254 0.040628 0.028096 0.049397 0.005408 -0.002771 0.007506 -0.020926 0.005438 -0.014095 -0.000450 0.014545 1.744403 1.372648 0.071659 0.004050 2.109154 0.431214 1.751405 -0.000000 41 H 5.562558 17.377179 9.559770 0.094015 1.157654 0.84280803E+01 0.84170009E+02 1.843230 1.711726 -1.165321 2.318576 0.995989 3.713938 10.628077 0.470442 1.303680 -0.702763 0.018889 -0.004620 -0.041710 0.046020 0.000061 -0.008945 0.012068 -0.012341 0.014817 -0.015161 -0.002890 0.018051 1.904359 1.755683 0.116996 -0.415234 1.549765 -0.159077 2.407629 -0.000002 42 H 4.568305 15.421914 10.309848 0.130227 0.989928 0.72278384E+01 0.68756922E+02 1.606452 1.548466 -0.829133 2.495858 0.999554 3.232774 8.732322 0.517573 1.244017 -0.718350 -0.003183 -0.028507 -0.019913 0.034918 0.005287 -0.008078 0.006862 -0.013515 0.024672 -0.016714 0.003145 0.013569 1.611589 1.338637 0.071753 -0.011891 1.948983 0.229355 1.547146 -0.000005 43 C 5.405156 5.540147 8.270728 0.557921 24.577650 0.26983208E+03 0.56932930E+04 7.794742 5.811419 0.046224 2.058742 0.999813 23.073441 65.152322 0.618492 0.469356 -1.021471 -0.034961 0.044293 0.031447 0.064599 0.036671 -0.005503 -0.042193 -0.112886 -0.039718 -0.061951 -0.028975 0.090926 9.305968 12.488314 -2.903801 -2.121783 6.260870 2.541571 9.168721 -0.000001 44 C 6.599808 4.908856 7.682091 -0.026415 38.256430 0.44132239E+03 0.10356459E+05 9.844089 6.978827 -0.037125 1.991179 0.999392 27.459665 77.444068 0.630682 0.413847 -1.071820 0.040191 -0.008164 -0.020235 0.045732 0.001873 0.006039 -0.002183 -0.007267 0.009455 -0.009022 0.002427 0.006595 12.204030 15.888761 -4.130456 -2.994978 8.212553 4.524552 12.510778 -0.000003 45 C 7.818315 4.879494 8.355174 -0.117310 34.254494 0.46507091E+03 0.11210356E+05 9.395696 7.367594 -0.224359 1.894542 0.999256 30.624069 91.543410 0.580554 0.437687 -1.042526 0.004789 -0.005017 -0.030148 0.030936 0.011962 0.006815 0.000545 -0.013750 0.060909 -0.024661 0.002836 0.021825 10.715956 14.397800 -2.953437 -1.155919 7.451637 3.019111 10.298432 -0.000003 46 C 8.932187 4.290912 7.806276 -0.153826 36.276377 0.46329625E+03 0.11108696E+05 9.648418 7.254784 0.004727 1.972060 0.998994 30.206957 88.793183 0.599626 0.426012 -1.054152 -0.016974 0.022561 -0.001576 0.028277 0.004300 0.009838 -0.001667 0.035017 -0.045908 -0.018384 -0.009429 0.027813 11.394241 12.661014 -3.082492 -1.628752 8.372013 4.748864 13.149697 -0.000006 47 C 8.854576 3.667629 6.544555 0.134186 35.073257 0.38198253E+03 0.86565859E+04 9.415618 6.551513 -0.091988 1.990514 0.999218 25.622074 71.293352 0.641404 0.421377 -1.065708 0.010440 -0.003161 -0.010507 0.015146 -0.012240 -0.009537 0.021974 0.029423 -0.010380 -0.031000 0.000391 0.030609 11.938060 14.366908 -4.470746 -3.161150 8.529932 5.141822 12.917342 -0.000006 48 C 7.648066 3.687648 5.891342 -0.148941 35.242636 0.44764008E+03 0.10633459E+05 9.463873 7.146638 -0.009284 1.975357 0.998946 29.663955 86.577802 0.602635 0.427864 -1.053801 -0.015189 0.010471 0.014908 0.023719 -0.001162 -0.007086 0.013489 -0.033642 0.034476 -0.024057 -0.001442 0.025499 11.000188 14.140178 -3.240060 -1.600895 7.380549 3.705874 11.479838 -0.000003 49 C 6.515234 4.300254 6.437756 -0.108513 34.533519 0.43535219E+03 0.10270024E+05 9.268007 6.998754 -0.035771 1.953927 0.999691 29.772129 86.597125 0.615380 0.421922 -1.057474 0.026887 0.002296 -0.000697 0.026994 0.001931 0.020164 -0.007650 0.004995 0.004754 -0.021149 -0.001320 0.022469 10.758202 12.256682 -2.837749 -2.030831 7.667874 4.477270 12.350051 -0.000007 50 C 3.727977 16.374852 6.018010 -0.127430 40.260101 0.42906750E+03 0.10059854E+05 10.267060 6.906546 0.155517 2.021126 0.999754 29.321967 84.334907 0.626632 0.416896 -1.063302 -0.020235 0.017525 0.006551 0.027559 0.013162 0.022262 -0.010159 0.007268 -0.026090 -0.031932 0.007179 0.024753 13.457824 14.511784 -5.815987 -5.952313 10.421552 6.960479 15.440137 -0.000007 51 C 3.829849 15.743561 4.853154 -0.153057 42.190231 0.46952395E+03 0.11288686E+05 10.750041 7.344710 -0.051077 1.962435 0.998353 29.952242 87.986466 0.591286 0.430847 -1.051832 0.012619 -0.014419 -0.010141 0.021679 0.003185 0.004563 -0.008149 0.014499 -0.036671 -0.017524 0.003135 0.014389 14.006090 15.606179 -5.952510 -5.864149 10.806048 6.788824 15.606041 -0.000003 52 C 5.074035 15.144302 4.306740 0.174393 32.045298 0.38080141E+03 0.86404120E+04 8.967329 6.611190 -0.112067 1.989454 0.999256 25.406195 71.199889 0.627160 0.430420 -1.057947 -0.011409 -0.000375 0.006866 0.013321 0.000827 -0.003908 0.009509 0.015971 -0.028487 -0.016830 0.003381 0.013448 10.973152 14.120883 -4.350992 -2.785895 7.332235 3.070237 11.466338 -0.000002 53 C 6.196428 14.934762 5.086622 -0.197843 31.827733 0.43593119E+03 0.10235339E+05 8.678197 6.948190 0.286008 2.069931 0.999658 29.245878 83.479358 0.628152 0.415295 -1.067037 -0.001600 -0.000677 0.008488 0.008664 0.005312 -0.008136 0.002006 -0.020074 0.036910 -0.019702 0.005204 0.014497 9.702230 13.192467 -3.038445 -1.002073 6.312988 1.887053 9.601235 -0.000004 54 C 7.313176 14.380881 4.480599 0.106451 25.967464 0.33416481E+03 0.73881463E+04 7.749645 6.193477 0.106385 2.053150 0.999634 26.002241 73.530724 0.643564 0.430467 -1.050821 -0.015904 -0.008367 -0.049909 0.053046 0.025127 0.017956 -0.023558 -0.039741 -0.007031 -0.047232 0.008300 0.038931 8.638213 11.152177 -2.258082 -0.814396 5.587185 1.634376 9.175279 -0.000003 55 C 6.250893 14.258091 2.458865 0.078717 26.997595 0.34971601E+03 0.78443768E+04 8.030026 6.391076 0.101531 2.049385 0.999125 26.623440 76.594740 0.623447 0.437989 -1.043082 0.023491 0.004839 0.044066 0.050170 0.037524 0.009193 -0.010938 -0.056372 0.005748 -0.051149 0.004427 0.046722 9.018637 11.376735 -2.257944 -0.675764 5.811423 0.985876 9.867754 0.000002 56 C 5.087765 14.778606 2.968024 -0.178909 33.212003 0.45709962E+03 0.10912125E+05 9.109272 7.232920 0.011805 1.990456 0.998033 29.555918 86.400115 0.597805 0.429188 -1.053272 -0.005097 -0.011313 -0.003191 0.012812 0.008275 0.000547 -0.010255 -0.001963 -0.054579 -0.021855 0.002872 0.018984 10.389416 12.418460 -2.683301 -1.893879 6.784884 2.104186 11.964903 0.000001 57 C 4.733487 9.063631 10.896002 0.553810 24.120741 0.26813511E+03 0.56484667E+04 7.702749 5.783683 -0.044323 2.030976 0.999604 23.021052 64.948593 0.621502 0.467828 -1.022323 -0.024788 -0.054036 -0.013301 0.060920 -0.051067 -0.019943 -0.004367 0.093032 -0.088099 -0.059533 -0.026599 0.086132 9.203929 6.173213 3.629922 1.235325 12.479695 1.871663 8.958878 -0.000002 58 C 5.358013 10.290177 11.425030 -0.020734 35.146381 0.45197069E+03 0.10686282E+05 9.374199 7.127172 -0.034806 1.997913 0.999184 27.451786 78.107098 0.614659 0.421459 -1.065297 0.019825 0.035709 0.010395 0.042145 -0.001446 -0.005307 -0.008445 0.002015 0.014738 -0.010612 -0.000713 0.011325 11.120551 7.494432 4.787879 1.909510 15.408631 2.491950 10.458591 -0.000002 59 C 4.617734 3.779735 0.335300 -0.086659 31.365168 0.44423904E+03 0.10577857E+05 8.889519 7.220793 -0.110719 1.946889 0.998935 29.594035 87.697324 0.584441 0.440133 -1.041898 0.015909 0.026545 -0.004030 0.031208 -0.009116 -0.009173 -0.013858 0.018429 -0.009411 -0.024186 0.008507 0.015679 9.926589 7.205465 3.781881 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0.067002 9.935507 6.830981 1.723655 2.315075 11.932994 0.489607 11.042547 0.000000 101 N 2.104418 7.357944 9.234405 -0.226219 35.034604 0.51686928E+03 0.12461319E+05 8.903857 7.339528 0.012955 2.032152 0.998983 27.639438 75.849889 0.650034 0.390829 -1.100940 -0.114222 0.065818 -0.064319 0.146681 0.035951 -0.045108 0.015651 -0.011833 0.105992 -0.072965 0.013021 0.059944 9.946519 12.683214 -1.987234 0.161398 6.321169 -1.360987 10.835175 0.000001 102 N 5.205914 18.483606 11.131953 -0.224400 34.707048 0.51885540E+03 0.12530227E+05 8.883798 7.379892 -0.050889 2.014642 0.998248 27.663083 76.157570 0.644330 0.393627 -1.098186 -0.058789 -0.123224 0.053835 0.146759 -0.029637 -0.001729 0.051098 0.027805 0.105201 -0.069146 0.002605 0.066541 9.926197 6.824779 1.720328 -2.313277 11.918890 -0.486116 11.034923 0.000000 103 O 5.531986 6.031300 9.467873 -0.566861 39.205543 0.63190449E+03 0.15784079E+05 9.143184 7.773107 0.221533 2.126415 0.993614 27.900252 74.252721 0.683863 0.358566 -1.141698 -0.022385 0.006520 -0.034285 0.041461 -0.007465 -0.021135 0.027083 -0.051536 0.140998 -0.053766 -0.010380 0.064146 10.301323 9.749377 -1.717273 -2.551500 8.378280 3.046540 12.776312 0.000001 104 O 4.319652 5.581521 7.659738 -0.577041 31.868189 0.49236802E+03 0.11558845E+05 7.866110 6.799608 0.885725 2.323826 0.998539 27.683991 71.505938 0.740922 0.352135 -1.146486 0.018600 0.016645 0.011232 0.027371 0.018143 0.041634 -0.054289 0.003539 -0.181033 -0.101527 0.047114 0.054413 8.538759 12.860738 -1.333922 1.566268 5.846461 0.359598 6.909077 -0.000007 105 O 4.446391 8.093339 11.695754 -0.557615 34.707847 0.54939067E+03 0.13202452E+05 8.309758 7.142324 0.790703 2.317634 0.996209 27.037732 69.733995 0.731987 0.348200 -1.154351 0.004772 0.013266 -0.023864 0.027717 0.014265 -0.020191 -0.035296 -0.053934 -0.061282 -0.043779 -0.016317 0.060096 9.342898 6.462964 2.593233 -0.201742 12.519839 -1.588888 9.045891 -0.000001 106 O 4.510942 8.951519 9.669053 -0.542456 34.542745 0.54726681E+03 0.13182334E+05 8.398430 7.237792 0.535569 2.236179 0.995691 27.113967 70.775420 0.708384 0.358959 -1.141810 0.005313 -0.011023 0.012928 0.017801 -0.030294 0.003930 0.028999 0.069251 0.118519 -0.073021 0.024485 0.048535 9.209617 6.981725 1.550205 1.239804 8.226106 1.410479 12.421020 -0.000002 107 O 2.366937 12.704556 2.950638 -0.567494 39.261245 0.63300120E+03 0.15819076E+05 9.153513 7.781033 0.220168 2.125632 0.993510 27.918942 74.331779 0.683326 0.358675 -1.141557 -0.022029 0.006600 0.034616 0.041558 -0.007865 0.021108 -0.027140 -0.051608 0.144080 -0.054278 -0.010680 0.064957 10.313973 9.762895 -1.720234 2.555958 8.387473 -3.050565 12.791553 0.000001 108 O 9.560605 12.254780 4.758773 -0.577088 31.876434 0.49252509E+03 0.11563312E+05 7.866908 6.800282 0.884725 2.323597 0.998568 27.687652 71.514944 0.740961 0.352092 -1.146535 0.018300 0.017555 -0.011228 0.027733 0.019110 -0.041483 0.054000 0.003510 -0.180267 -0.101342 0.047432 0.053910 8.539726 12.862006 -1.334278 -1.566283 5.847064 -0.360079 6.910109 -0.000008 109 O 7.611432 1.420070 0.722757 -0.557651 34.669087 0.54865358E+03 0.13179446E+05 8.300938 7.135246 0.798141 2.319958 0.996291 27.030219 69.685631 0.732751 0.347977 -1.154612 0.004733 0.013779 0.024094 0.028156 0.013825 0.020068 0.036290 -0.054081 -0.059876 -0.044031 -0.016541 0.060573 9.332584 6.456910 2.589896 0.201805 12.505218 1.586918 9.035623 -0.000001 110 O 7.675985 2.278253 2.749458 -0.542624 34.523571 0.54688711E+03 0.13170172E+05 8.393061 7.233386 0.540827 2.237857 0.995732 27.110700 70.745965 0.708917 0.358771 -1.142023 0.004910 -0.011447 -0.012381 0.017563 -0.030496 -0.003417 -0.028479 0.068802 0.119443 -0.072791 0.024103 0.048689 9.203707 6.977911 1.549099 -1.239481 8.220609 -1.409998 12.412602 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000299 The total net atomic charge of the unit cell is -0.000003 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= 14167 The rms potential error without charges in kcal/mol is= 4.21973 The rms potential error with partial charges in kcal/mol is= 0.53211 The RRMSE value at monopole order= 0.12610 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.54939 The RRMSE value at monopole order with cloud penetration is= 0.13020 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.26510 The RRMSE value at dipole order= 0.06282 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.26334 The RRMSE value at dipole order with cloud penetration= 0.06241 ****************************************************** 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.