360 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.164000 0.000000 0.000000 }, { 0.000000 16.992000 0.000000 }, { 0.000000 0.000000 17.489000 }] Co 14.966261 13.885183 9.586770 0.179412 Co 7.779739 5.389183 7.902230 0.179418 Co 14.966261 5.389183 16.646730 0.179415 Co 7.779739 13.885183 0.842270 0.179332 Co 0.197739 11.602817 0.842270 0.179392 Co 7.384261 3.106817 16.646730 0.179417 Co 0.197739 3.106817 7.902230 0.179466 Co 7.384261 11.602817 9.586770 0.179392 H 12.100872 8.445024 12.266785 0.272018 H 2.684028 11.095776 4.179871 0.272974 H 8.341716 6.140909 10.958607 0.081578 H 9.777747 7.452691 12.168846 0.126637 H 12.160012 7.627709 8.936879 0.131698 H 10.631480 6.331219 7.824579 0.064583 H 14.430062 12.169670 12.020190 0.079467 H 13.455017 10.222387 12.698763 0.124363 H 11.820338 9.868954 9.036566 0.124811 H 12.862105 11.838326 8.475169 0.079952 H 6.079248 11.425421 1.411362 0.086213 H 4.470347 10.599610 2.791244 0.122545 H 4.368748 14.173027 4.643330 0.120520 H 6.033756 14.854406 3.240712 0.072012 H 2.494478 14.084669 8.295033 0.074961 H 3.751574 13.513738 6.491917 0.124753 H 0.788528 11.034605 5.367374 0.121244 H 14.787933 11.722781 7.198472 0.076151 H 10.645128 16.941024 5.222215 0.272013 H 4.897972 2.599776 13.309129 0.272975 H 14.404284 14.636909 6.530393 0.081573 H 12.968253 15.948691 5.320154 0.126625 H 10.585988 16.123709 8.552121 0.131705 H 12.114520 14.827219 9.664421 0.064580 H 8.315938 3.673670 5.468810 0.079469 H 9.290983 1.726387 4.790237 0.124357 H 10.925662 1.372954 8.452434 0.124812 H 9.883895 3.342326 9.013831 0.079955 H 1.502752 2.929421 16.077638 0.086214 H 3.111653 2.103610 14.697756 0.122543 H 3.213252 5.677027 12.845670 0.120523 H 1.548244 6.358406 14.248288 0.072007 H 5.087522 5.588669 9.193967 0.074959 H 3.830426 5.017738 10.997083 0.124753 H 6.793472 2.538605 12.121626 0.121242 H 7.958067 3.226781 10.290528 0.076151 H 12.100872 16.941024 13.966715 0.272006 H 2.684028 2.599776 4.564629 0.272981 H 8.341716 14.636909 15.274893 0.081578 H 9.777747 15.948691 14.064654 0.126625 H 12.160012 16.123709 17.296621 0.131710 H 10.631480 14.827219 0.919921 0.064592 H 14.430062 3.673670 14.213310 0.079471 H 13.455017 1.726387 13.534737 0.124354 H 11.820338 1.372954 17.196934 0.124818 H 12.862105 3.342326 0.269331 0.079956 H 6.079248 2.929421 7.333138 0.086213 H 4.470347 2.103610 5.953256 0.122532 H 4.368748 5.677027 4.101171 0.120527 H 6.033756 6.358406 5.503788 0.072005 H 2.494478 5.588669 0.449467 0.074962 H 3.751574 5.017738 2.252583 0.124754 H 0.788528 2.538605 3.377126 0.121245 H 14.787933 3.226781 1.546028 0.076158 H 10.645128 8.445024 3.522285 0.272004 H 4.897972 11.095776 12.924371 0.272968 H 14.404284 6.140909 2.214107 0.081575 H 12.968253 7.452691 3.424346 0.126620 H 10.585988 7.627709 0.192379 0.131706 H 12.114520 6.331219 16.569079 0.064579 H 8.315938 12.169670 3.275690 0.079468 H 9.290983 10.222387 3.954263 0.124353 H 10.925662 9.868954 0.292066 0.124819 H 9.883895 11.838326 17.219669 0.079953 H 1.502752 11.425421 10.155862 0.086212 H 3.111653 10.599610 11.535744 0.122541 H 3.213252 14.173027 13.387830 0.120529 H 1.548244 14.854406 11.985212 0.072008 H 5.087522 14.084669 17.039533 0.074961 H 3.830426 13.513738 15.236417 0.124754 H 6.793472 11.034605 14.111874 0.121254 H 7.958067 11.722781 15.942972 0.076166 H 3.063128 0.050976 3.522285 0.272001 H 12.479972 14.392224 12.924371 0.272964 H 6.822284 2.355091 2.214107 0.081576 H 5.386253 1.043309 3.424346 0.126624 H 3.003988 0.868291 0.192379 0.131708 H 4.532520 2.164781 16.569079 0.064585 H 0.733938 13.318330 3.275690 0.079469 H 1.708983 15.265613 3.954263 0.124342 H 3.343662 15.619046 0.292066 0.124818 H 2.301895 13.649674 17.219669 0.079956 H 9.084752 14.062579 10.155862 0.086211 H 10.693653 14.888390 11.535744 0.122530 H 10.795252 11.314973 13.387830 0.120531 H 9.130244 10.633594 11.985212 0.072006 H 12.669522 11.403331 17.039533 0.074962 H 11.412426 11.974262 15.236417 0.124754 H 14.375472 14.453395 14.111874 0.121246 H 0.376067 13.765219 15.942972 0.076160 H 4.518872 8.546976 13.966715 0.272009 H 10.266028 5.896224 4.564629 0.272971 H 0.759716 10.851091 15.274893 0.081578 H 2.195747 9.539309 14.064654 0.126628 H 4.578012 9.364291 17.296621 0.131704 H 3.049480 10.660781 0.919921 0.064583 H 6.848062 4.822330 14.213310 0.079469 H 5.873017 6.769613 13.534737 0.124359 H 4.238338 7.123046 17.196934 0.124818 H 5.280105 5.153674 0.269331 0.079956 H 13.661248 5.566579 7.333138 0.086210 H 12.052347 6.392390 5.953256 0.122531 H 11.950748 2.818973 4.101171 0.120524 H 13.615756 2.137594 5.503788 0.072005 H 10.076478 2.907331 0.449467 0.074960 H 11.333574 3.478262 2.252583 0.124752 H 8.370528 5.957395 3.377126 0.121243 H 7.205933 5.269219 1.546028 0.076156 H 3.063128 8.546976 5.222215 0.272016 H 12.479972 5.896224 13.309129 0.272972 H 6.822284 10.851091 6.530393 0.081581 H 5.386253 9.539309 5.320154 0.126632 H 3.003988 9.364291 8.552121 0.131705 H 4.532520 10.660781 9.664421 0.064583 H 0.733938 4.822330 5.468810 0.079472 H 1.708983 6.769613 4.790237 0.124364 H 3.343662 7.123046 8.452434 0.124818 H 2.301895 5.153674 9.013831 0.079956 H 9.084752 5.566579 16.077638 0.086213 H 10.693653 6.392390 14.697756 0.122550 H 10.795252 2.818973 12.845670 0.120518 H 9.130244 2.137594 14.248288 0.072006 H 12.669522 2.907331 9.193967 0.074962 H 11.412426 3.478262 10.997083 0.124751 H 14.375472 5.957395 12.121626 0.121247 H 0.376067 5.269219 10.290528 0.076155 H 4.518872 0.050976 12.266785 0.272011 H 10.266028 14.392224 4.179871 0.272993 H 0.759716 2.355091 10.958607 0.081577 H 2.195747 1.043309 12.168846 0.126631 H 4.578012 0.868291 8.936879 0.131706 H 3.049480 2.164781 7.824579 0.064585 H 6.848062 13.318330 12.020190 0.079470 H 5.873017 15.265613 12.698763 0.124357 H 4.238338 15.619046 9.036566 0.124811 H 5.280105 13.649674 8.475169 0.079953 H 13.661248 14.062579 1.411362 0.086214 H 12.052347 14.888390 2.791244 0.122544 H 11.950748 11.314973 4.643330 0.120521 H 13.615756 10.633594 3.240712 0.072006 H 10.076478 11.403331 8.295033 0.074963 H 11.333574 11.974262 6.491917 0.124754 H 8.370528 14.453395 5.367374 0.121254 H 7.205933 13.765219 7.198472 0.076157 C 9.110531 6.460358 10.542369 0.060403 C 9.962748 7.255584 11.278656 -0.277435 C 11.100048 7.758547 10.666541 0.248516 C 11.374516 7.362634 9.360113 -0.255349 C 10.455578 6.569107 8.706024 0.040347 C 13.917519 11.693894 11.406326 0.063574 C 13.330672 10.521446 11.826062 -0.289301 C 12.542144 9.777197 10.937621 0.276638 C 12.358660 10.305648 9.657426 -0.283597 C 12.995548 11.496787 9.330381 0.069256 C 5.731992 11.982758 2.070698 0.071320 C 4.752398 11.481494 2.885685 -0.286040 C 4.174649 12.307306 3.868567 0.266557 C 4.693258 13.593600 3.992739 -0.268978 C 5.697115 13.994611 3.137527 0.047819 C 2.136608 13.479754 7.686415 0.059549 C 2.906939 13.138214 6.602098 -0.275484 C 2.418658 12.227443 5.669934 0.258393 C 1.152464 11.675203 5.934018 -0.284904 C 0.462502 12.096605 7.046318 0.060017 C 13.635469 14.956358 6.946631 0.060396 C 12.783252 15.751584 6.210344 -0.277433 C 11.645952 16.254547 6.822459 0.248513 C 11.371484 15.858634 8.128887 -0.255360 C 12.290422 15.065107 8.782976 0.040353 C 8.828481 3.197894 6.082674 0.063571 C 9.415328 2.025446 5.662938 -0.289292 C 10.203856 1.281197 6.551379 0.276636 C 10.387340 1.809648 7.831574 -0.283596 C 9.750452 3.000787 8.158618 0.069257 C 1.850008 3.486758 15.418302 0.071315 C 2.829602 2.985494 14.603315 -0.286048 C 3.407351 3.811306 13.620433 0.266559 C 2.888742 5.097600 13.496261 -0.268984 C 1.884885 5.498611 14.351473 0.047824 C 5.445392 4.983754 9.802584 0.059547 C 4.675061 4.642214 10.886902 -0.275491 C 5.163342 3.731443 11.819066 0.258387 C 6.429536 3.179203 11.554982 -0.284910 C 7.119498 3.600605 10.442682 0.060011 C 9.110531 14.956358 15.691131 0.060398 C 9.962748 15.751584 14.954844 -0.277425 C 11.100048 16.254547 15.566959 0.248503 C 11.374516 15.858634 16.873387 -0.255361 C 10.455578 15.065107 0.038476 0.040350 C 13.917519 3.197894 14.827174 0.063569 C 13.330672 2.025446 14.407438 -0.289286 C 12.542144 1.281197 15.295879 0.276638 C 12.358660 1.809648 16.576074 -0.283599 C 12.995548 3.000787 16.903119 0.069256 C 5.731992 3.486758 6.673802 0.071316 C 4.752398 2.985494 5.858815 -0.286044 C 4.174649 3.811306 4.875933 0.266555 C 4.693258 5.097600 4.751761 -0.268988 C 5.697115 5.498611 5.606973 0.047827 C 2.136608 4.983754 1.058084 0.059550 C 2.906939 4.642214 2.142402 -0.275486 C 2.418658 3.731443 3.074566 0.258385 C 1.152464 3.179203 2.810482 -0.284910 C 0.462502 3.600605 1.698182 0.060012 C 13.635469 6.460358 1.797869 0.060391 C 12.783252 7.255584 2.534156 -0.277432 C 11.645952 7.758547 1.922041 0.248511 C 11.371484 7.362634 0.615613 -0.255372 C 12.290422 6.569107 17.450524 0.040347 C 8.828481 11.693894 2.661826 0.063557 C 9.415328 10.521446 3.081562 -0.289279 C 10.203856 9.777197 2.193121 0.276634 C 10.387340 10.305648 0.912926 -0.283605 C 9.750452 11.496787 0.585882 0.069262 C 1.850008 11.982758 10.815198 0.071319 C 2.829602 11.481494 11.630185 -0.286043 C 3.407351 12.307306 12.613067 0.266566 C 2.888742 13.593600 12.737239 -0.268988 C 1.884885 13.994611 11.882027 0.047826 C 5.445392 13.479754 16.430916 0.059550 C 4.675061 13.138214 15.346598 -0.275488 C 5.163342 12.227443 14.414434 0.258392 C 6.429536 11.675203 14.678518 -0.284908 C 7.119498 12.096605 15.790818 0.060006 C 6.053469 2.035642 1.797869 0.060391 C 5.201252 1.240416 2.534156 -0.277431 C 4.063952 0.737453 1.922041 0.248503 C 3.789484 1.133366 0.615613 -0.255364 C 4.708422 1.926893 17.450524 0.040341 C 1.246481 13.794106 2.661826 0.063561 C 1.833328 14.966554 3.081562 -0.289283 C 2.621856 15.710803 2.193121 0.276634 C 2.805340 15.182352 0.912926 -0.283601 C 2.168452 13.991213 0.585882 0.069257 C 9.432008 13.505242 10.815198 0.071322 C 10.411602 14.006506 11.630185 -0.286034 C 10.989351 13.180694 12.613067 0.266561 C 10.470742 11.894400 12.737239 -0.268987 C 9.466885 11.493389 11.882027 0.047829 C 13.027392 12.008246 16.430916 0.059558 C 12.257061 12.349786 15.346598 -0.275488 C 12.745342 13.260557 14.414434 0.258389 C 14.011536 13.812797 14.678518 -0.284903 C 14.701498 13.391395 15.790818 0.060011 C 1.528531 10.531642 15.691131 0.060388 C 2.380748 9.736416 14.954844 -0.277437 C 3.518048 9.233453 15.566959 0.248500 C 3.792516 9.629366 16.873387 -0.255365 C 2.873578 10.422893 0.038476 0.040341 C 6.335519 5.298106 14.827174 0.063564 C 5.748672 6.470554 14.407438 -0.289287 C 4.960144 7.214803 15.295879 0.276636 C 4.776660 6.686352 16.576074 -0.283601 C 5.413548 5.495213 16.903119 0.069261 C 13.313992 5.009242 6.673802 0.071319 C 12.334398 5.510506 5.858815 -0.286036 C 11.756649 4.684694 4.875933 0.266559 C 12.275258 3.398400 4.751761 -0.268986 C 13.279115 2.997389 5.606973 0.047830 C 9.718608 3.512246 1.058084 0.059547 C 10.488939 3.853786 2.142402 -0.275489 C 10.000658 4.764557 3.074566 0.258389 C 8.734464 5.316797 2.810482 -0.284905 C 8.044502 4.895395 1.698182 0.060009 C 6.053469 10.531642 6.946631 0.060392 C 5.201252 9.736416 6.210344 -0.277435 C 4.063952 9.233453 6.822459 0.248508 C 3.789484 9.629366 8.128887 -0.255363 C 4.708422 10.422893 8.782976 0.040344 C 1.246481 5.298106 6.082674 0.063571 C 1.833328 6.470554 5.662938 -0.289293 C 2.621856 7.214803 6.551379 0.276638 C 2.805340 6.686352 7.831574 -0.283598 C 2.168452 5.495213 8.158618 0.069258 C 9.432008 5.009242 15.418302 0.071317 C 10.411602 5.510506 14.603315 -0.286052 C 10.989351 4.684694 13.620433 0.266560 C 10.470742 3.398400 13.496261 -0.268983 C 9.466885 2.997389 14.351473 0.047826 C 13.027392 3.512246 9.802584 0.059546 C 12.257061 3.853786 10.886902 -0.275484 C 12.745342 4.764557 11.819066 0.258388 C 14.011536 5.316797 11.554982 -0.284911 C 14.701498 4.895395 10.442682 0.060013 C 1.528531 2.035642 10.542369 0.060404 C 2.380748 1.240416 11.278656 -0.277433 C 3.518048 0.737453 10.666541 0.248517 C 3.792516 1.133366 9.360113 -0.255355 C 2.873578 1.926893 8.706024 0.040346 C 6.335519 13.794106 11.406326 0.063572 C 5.748672 14.966554 11.826062 -0.289295 C 4.960144 15.710803 10.937621 0.276636 C 4.776660 15.182352 9.657426 -0.283598 C 5.413548 13.991213 9.330381 0.069252 C 13.313992 13.505242 2.070698 0.071320 C 12.334398 14.006506 2.885685 -0.286043 C 11.756649 13.180694 3.868567 0.266556 C 12.275258 11.894400 3.992739 -0.268977 C 13.279115 11.493389 3.137527 0.047836 C 9.718608 12.008246 7.686415 0.059553 C 10.488939 12.349786 6.602098 -0.275480 C 10.000658 13.260557 5.669934 0.258387 C 8.734464 13.812797 5.934018 -0.284911 C 8.044502 13.391395 7.046318 0.060016 N 13.793174 12.191250 10.161109 -0.213144 N 9.322827 6.118819 9.263923 -0.224450 N 11.947716 8.625139 11.395832 -0.389065 N 0.903774 13.005677 7.931262 -0.211984 N 3.102554 11.782253 4.554136 -0.372384 N 6.221789 13.229971 2.163389 -0.226110 N 8.952826 3.695250 7.327891 -0.213143 N 13.423173 14.614819 8.225077 -0.224453 N 10.798284 0.129139 6.093168 -0.389064 N 6.678226 4.509677 9.557738 -0.211989 N 4.479446 3.286253 12.934864 -0.372380 N 1.360211 4.733971 15.325611 -0.226126 N 13.793174 3.695250 16.072391 -0.213136 N 9.322827 14.614819 16.969577 -0.224444 N 11.947716 0.129139 14.837668 -0.389053 N 0.903774 4.509677 0.813239 -0.211990 N 3.102554 3.286253 4.190364 -0.372383 N 6.221789 4.733971 6.581111 -0.226130 N 8.952826 12.191250 1.416609 -0.213138 N 13.423173 6.118819 0.519423 -0.224458 N 10.798284 8.625139 2.651332 -0.389060 N 6.678226 13.005677 16.675762 -0.211972 N 4.479446 11.782253 13.298636 -0.372380 N 1.360211 13.229971 10.907889 -0.226119 N 1.370826 13.296750 1.416609 -0.213141 N 5.841173 2.377181 0.519423 -0.224457 N 3.216284 16.862861 2.651332 -0.389056 N 14.260226 12.482323 16.675762 -0.211983 N 12.061446 13.705747 13.298636 -0.372370 N 8.942211 12.258029 10.907889 -0.226126 N 6.211174 4.800750 16.072391 -0.213143 N 1.740827 10.873181 16.969577 -0.224455 N 4.365716 8.366861 14.837668 -0.389060 N 8.485774 3.986323 0.813239 -0.211984 N 10.684554 5.209747 4.190364 -0.372379 N 13.803789 3.762029 6.581111 -0.226137 N 1.370826 4.800750 7.327891 -0.213150 N 5.841173 10.873181 8.225077 -0.224452 N 3.216284 8.366861 6.093168 -0.389060 N 14.260226 3.986323 9.557738 -0.211990 N 12.061446 5.209747 12.934864 -0.372380 N 8.942211 3.762029 15.325611 -0.226123 N 6.211174 13.296750 10.161109 -0.213142 N 1.740827 2.377181 9.263923 -0.224461 N 4.365716 16.862861 11.395832 -0.389061 N 8.485774 12.482323 7.931262 -0.211988 N 10.684554 13.705747 4.554136 -0.372382 N 13.803789 12.258029 2.163389 -0.226127 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 Co 14.966261 13.885183 9.586770 0.179412 204.975886 0.51405844E+04 0.20889874E+06 26.036498 21.679416 0.616392 1.896743 0.998304 66.656687 200.260549 0.439611 0.342858 -1.198532 0.017608 0.069811 0.002803 0.072052 0.073773 -0.106846 -0.049237 0.114830 -0.020020 -0.090840 -0.082735 0.173575 30.444870 38.033331 -6.640724 6.898323 23.752820 -8.143863 29.548459 2.296187 2 Co 7.779739 5.389183 7.902230 0.179418 204.975654 0.51405834E+04 0.20889873E+06 26.036504 21.679435 0.616374 1.896737 0.998304 66.656620 200.260508 0.439610 0.342858 -1.198531 -0.017623 0.069793 -0.002781 0.072037 -0.073787 -0.106862 0.049261 0.114851 -0.019968 -0.090858 -0.082751 0.173609 30.444859 38.033307 6.640681 6.898317 23.752841 8.143848 29.548430 2.296167 3 Co 14.966261 5.389183 16.646730 0.179415 204.984850 0.51408597E+04 0.20891267E+06 26.037095 21.679866 0.616349 1.896720 0.998304 66.658693 200.267754 0.439611 0.342854 -1.198536 0.017616 0.069765 -0.002766 0.072008 0.073783 0.106864 0.049303 0.114924 -0.019967 -0.090850 -0.082791 0.173641 30.445598 38.034292 -6.640914 -6.898626 23.753337 8.144060 29.549167 2.296383 4 Co 7.779739 13.885183 0.842270 0.179332 204.991308 0.51410708E+04 0.20892427E+06 26.038217 21.680810 0.616418 1.896724 0.998305 66.658367 200.270944 0.439584 0.342869 -1.198517 -0.017568 0.069746 0.002808 0.071979 -0.073644 0.106930 -0.049219 0.115057 -0.019724 -0.090833 -0.082779 0.173612 30.446886 38.035914 6.641204 -6.898883 23.754277 -8.144382 29.550469 2.296245 5 Co 0.197739 11.602817 0.842270 0.179392 204.983341 0.51408178E+04 0.20891079E+06 26.037172 21.679954 0.616342 1.896718 0.998305 66.657908 200.266089 0.439604 0.342859 -1.198529 -0.017612 -0.069778 0.002782 0.072020 0.073756 0.106865 0.049252 0.114897 -0.019927 -0.090848 -0.082752 0.173601 30.445656 38.034255 -6.640877 -6.898628 23.753512 8.144148 29.549201 2.296276 6 Co 7.384261 3.106817 16.646730 0.179417 204.977765 0.51406272E+04 0.20890098E+06 26.036687 21.679525 0.616400 1.896740 0.998305 66.656892 200.261622 0.439609 0.342858 -1.198531 0.017604 -0.069779 -0.002791 0.072019 -0.073740 0.106883 -0.049230 0.114899 -0.019886 -0.090853 -0.082744 0.173597 30.445153 38.033751 6.640862 -6.898573 23.753018 -8.144021 29.548692 2.296308 7 Co 0.197739 3.106817 7.902230 0.179466 204.974492 0.51405361E+04 0.20889607E+06 26.036223 21.679174 0.616414 1.896752 0.998304 66.656853 200.260062 0.439618 0.342853 -1.198537 -0.017641 -0.069794 -0.002759 0.072042 0.073792 -0.106806 -0.049262 0.114774 -0.020147 -0.090810 -0.082742 0.173552 30.444555 38.032973 -6.640615 6.898273 23.752556 -8.143733 29.548135 2.295999 8 Co 7.384261 11.602817 9.586770 0.179392 204.986003 0.51409052E+04 0.20891514E+06 26.037296 21.680056 0.616351 1.896719 0.998304 66.658664 200.268465 0.439606 0.342857 -1.198532 0.017617 -0.069784 0.002779 0.072027 -0.073788 -0.106831 0.049280 0.114870 -0.020044 -0.090836 -0.082761 0.173598 30.445802 38.034546 6.640954 6.898678 23.753572 8.144116 29.549289 2.296156 9 H 12.100872 8.445024 12.266785 0.272018 0.722334 0.50175253E+01 0.44461247E+02 1.421234 1.383230 -0.986738 2.495475 0.999877 2.816687 7.846483 0.483374 1.429981 -0.679823 0.006501 -0.006487 0.036565 0.037701 0.015378 0.006798 -0.006800 -0.010589 0.033646 -0.024402 0.010027 0.014375 1.434015 1.218910 0.069454 0.104670 1.451975 -0.155430 1.631158 0.000572 10 H 2.684028 11.095776 4.179871 0.272974 0.714200 0.50544529E+01 0.45209016E+02 1.450707 1.419813 -1.097038 2.448968 0.999286 2.923721 8.386085 0.457863 1.495614 -0.667208 -0.018741 -0.026343 -0.013661 0.035097 0.009685 -0.010931 0.009222 0.000275 -0.002882 -0.019930 0.008895 0.011035 1.463971 1.414073 0.139752 -0.041996 1.531352 0.118787 1.446486 0.000490 11 H 8.341716 6.140909 10.958607 0.081578 1.203417 0.87611290E+01 0.88618102E+02 1.915740 1.763714 -1.079559 2.350869 0.996583 3.824623 11.125159 0.454796 1.331458 -0.696938 -0.036919 -0.015711 0.023929 0.046717 0.011423 -0.013210 0.005619 0.022952 0.041745 -0.025980 0.002632 0.023347 2.000001 2.524780 0.541904 -0.410657 1.726170 -0.128175 1.749054 0.000384 12 H 9.777747 7.452691 12.168846 0.126637 1.139557 0.87320480E+01 0.88112217E+02 1.844753 1.764202 -1.090440 2.367290 0.996577 3.612960 10.443207 0.454124 1.336632 -0.697356 -0.007020 0.004777 0.030277 0.031446 0.013048 -0.005390 0.009167 0.009240 0.018383 -0.021043 0.009653 0.011389 1.859209 1.585940 0.027971 -0.182776 1.644510 0.121891 2.347178 0.000367 13 H 12.160012 7.627709 8.936879 0.131698 1.048734 0.79239690E+01 0.77922154E+02 1.738374 1.675788 -0.985822 2.423316 0.997957 3.454459 9.808417 0.468664 1.329005 -0.699414 0.032021 0.006435 -0.014483 0.035729 0.007814 -0.009032 0.008863 0.016171 0.020935 -0.019917 0.004899 0.015018 1.747625 1.948532 0.258636 -0.282561 1.699773 -0.008245 1.594568 0.000507 14 H 10.631480 6.331219 7.824579 0.064583 1.387374 0.10410719E+02 0.11062476E+03 2.134253 1.941286 -1.453577 2.157343 0.991714 4.344000 13.214881 0.424624 1.357468 -0.689310 0.010656 -0.014174 -0.035740 0.039897 0.017056 -0.008827 0.007780 0.013938 0.029218 -0.026855 0.010569 0.016286 2.225929 1.777164 -0.015375 -0.319088 1.850344 0.554799 3.050280 0.001462 15 H 14.430062 12.169670 12.020190 0.079467 1.119402 0.82867037E+01 0.83284312E+02 1.865822 1.744861 -1.357349 2.219707 0.992544 4.029878 11.975107 0.442337 1.377752 -0.685835 0.024942 0.019801 0.032291 0.045353 0.008828 0.013152 -0.003249 -0.006528 0.036912 -0.020581 0.002045 0.018536 1.932776 2.031204 0.395073 0.364913 1.763686 0.365807 2.003437 0.000546 16 H 13.455017 10.222387 12.698763 0.124363 1.126124 0.86534038E+01 0.86942853E+02 1.817155 1.746167 -0.999817 2.406678 0.997750 3.567371 10.220512 0.461364 1.321344 -0.700800 0.006226 -0.005262 0.028978 0.030103 0.013925 0.010789 -0.000489 -0.006399 0.010532 -0.019550 0.003188 0.016362 1.830469 1.555105 0.033203 0.190360 1.681684 -0.192796 2.254619 0.000335 17 H 11.820338 9.868954 9.036566 0.124811 1.100164 0.83065738E+01 0.83053819E+02 1.812785 1.725932 -1.248942 2.285760 0.995569 3.728110 10.843662 0.455524 1.344798 -0.693988 -0.019895 -0.011585 -0.020678 0.030946 0.005179 0.008146 -0.007282 -0.007882 0.035720 -0.016444 0.000144 0.016300 1.839944 1.736852 0.315768 0.344426 1.986755 0.182630 1.796226 0.000987 18 H 12.862105 11.838326 8.475169 0.079952 1.105973 0.79355157E+01 0.78661090E+02 1.834502 1.695026 -1.174809 2.305998 0.994503 3.887493 11.361326 0.455106 1.357716 -0.690407 -0.007919 0.017388 -0.039541 0.043915 0.011345 0.008800 -0.002653 -0.001106 0.035043 -0.019412 0.003943 0.015470 1.909411 1.622817 -0.011568 0.130139 1.714450 -0.502526 2.390966 -0.000446 19 H 6.079248 11.425421 1.411362 0.086213 1.221527 0.92491552E+01 0.94600585E+02 1.920407 1.803347 -1.142710 2.328308 0.995277 3.782504 10.976450 0.454179 1.318523 -0.700342 0.016685 -0.028727 -0.033555 0.047218 0.003420 -0.012457 0.014544 -0.020324 -0.018512 -0.023638 0.002272 0.021367 1.978455 1.867566 -0.191259 -0.380878 1.797905 0.410666 2.269893 -0.000151 20 H 4.470347 10.599610 2.791244 0.122545 1.102830 0.83571238E+01 0.83084051E+02 1.780565 1.706524 -0.948263 2.430798 0.998111 3.503756 9.925226 0.471461 1.306770 -0.704047 -0.007464 -0.030095 -0.007468 0.031893 0.002673 -0.013281 0.007138 -0.015302 0.000440 -0.019210 0.005571 0.013639 1.793552 1.554044 0.224199 -0.021050 2.146947 0.073914 1.679665 0.000401 21 H 4.368748 14.173027 4.643330 0.120520 1.119558 0.85253478E+01 0.85387085E+02 1.805418 1.727585 -1.112394 2.348580 0.996477 3.642339 10.438644 0.465830 1.312799 -0.701531 -0.011347 0.021825 0.020795 0.032210 0.008927 -0.008711 0.007266 -0.020783 -0.010044 -0.019357 0.003064 0.016293 1.831916 1.667999 -0.163185 -0.344856 1.749840 0.253546 2.077908 0.000347 22 H 6.033756 14.854406 3.240712 0.072012 1.402901 0.10998416E+02 0.11762371E+03 2.108249 1.968004 -1.332115 2.227471 0.992799 4.078912 12.155197 0.433699 1.320545 -0.699162 0.007283 0.039707 0.008006 0.041156 -0.002141 -0.005456 0.015553 -0.023510 0.005927 -0.015152 -0.008082 0.023234 2.143829 1.912319 0.396004 0.017418 2.832096 0.077870 1.687071 0.001147 23 H 2.494478 14.084669 8.295033 0.074961 1.225021 0.91237511E+01 0.93633727E+02 1.959174 1.814612 -1.271800 2.254301 0.993553 4.054121 12.048876 0.440983 1.353397 -0.691077 0.017579 0.025869 0.029097 0.042718 0.010457 -0.005464 0.012576 0.011956 -0.010671 -0.020966 0.006892 0.014075 2.015243 1.845532 0.328986 0.325222 1.951488 0.565224 2.248710 0.001848 24 H 3.751574 13.513738 6.491917 0.124753 1.000112 0.73758056E+01 0.71685382E+02 1.714579 1.637114 -1.030604 2.392901 0.997209 3.601451 10.373434 0.462493 1.362636 -0.690772 0.031484 0.010160 -0.001851 0.033134 0.011728 -0.002177 0.012506 0.009533 0.003262 -0.019878 0.004845 0.015032 1.741605 2.093593 0.261226 -0.170865 1.439638 -0.018130 1.691583 0.000545 25 H 0.788528 11.034605 5.367374 0.121244 1.155502 0.89513046E+01 0.90876398E+02 1.858195 1.783291 -1.074791 2.369182 0.996729 3.665347 10.623120 0.452848 1.332261 -0.698004 -0.015214 -0.021323 -0.017150 0.031309 0.011830 -0.007934 0.007853 0.013240 -0.005790 -0.019362 0.004201 0.015161 1.863946 1.801577 0.215786 0.169305 1.882979 0.330020 1.907281 0.000805 26 H 14.787933 11.722781 7.198472 0.076151 1.279380 0.93590125E+01 0.95819734E+02 1.960396 1.795003 -1.137907 2.319563 0.995371 3.854407 11.119469 0.463393 1.291015 -0.705420 -0.037620 -0.015718 0.006401 0.041271 0.010244 -0.002587 0.015537 0.010162 -0.004268 -0.021742 0.005787 0.015955 2.055972 2.782924 0.374780 -0.413802 1.636327 -0.095155 1.748666 0.000381 27 H 10.645128 16.941024 5.222215 0.272013 0.722313 0.50173215E+01 0.44458877E+02 1.421195 1.383194 -0.986724 2.495485 0.999877 2.816609 7.846151 0.483386 1.429965 -0.679827 -0.006502 -0.006486 -0.036567 0.037703 -0.015377 0.006800 0.006801 -0.010587 0.033651 -0.024403 0.010026 0.014376 1.433975 1.218881 -0.069450 0.104666 1.451931 0.155422 1.631113 0.000569 28 H 4.897972 2.599776 13.309129 0.272975 0.714168 0.50541442E+01 0.45205438E+02 1.450650 1.419759 -1.096958 2.449008 0.999286 2.923615 8.385628 0.457878 1.495592 -0.667212 0.018742 -0.026344 0.013662 0.035099 -0.009687 -0.010928 -0.009224 0.000275 -0.002881 -0.019931 0.008898 0.011033 1.463912 1.414019 -0.139743 -0.041993 1.531290 -0.118780 1.446428 0.000490 29 H 14.404284 14.636909 6.530393 0.081573 1.203418 0.87611515E+01 0.88618500E+02 1.915754 1.763725 -1.079566 2.350866 0.996583 3.824640 11.125265 0.454790 1.331472 -0.696935 0.036920 -0.015710 -0.023929 0.046717 -0.011425 -0.013210 -0.005619 0.022953 0.041749 -0.025982 0.002633 0.023349 2.000016 2.524800 -0.541910 -0.410662 1.726181 0.128176 1.749067 0.000376 30 H 12.968253 15.948691 5.320154 0.126625 1.139574 0.87322337E+01 0.88114861E+02 1.844803 1.764246 -1.090457 2.367284 0.996577 3.613013 10.443523 0.454107 1.336669 -0.697348 0.007021 0.004778 -0.030278 0.031446 -0.013049 -0.005390 -0.009166 0.009240 0.018381 -0.021043 0.009653 0.011389 1.859260 1.585977 -0.027972 -0.182786 1.644550 -0.121898 2.347254 0.000362 31 H 10.585988 16.123709 8.552121 0.131705 1.048758 0.79242304E+01 0.77925585E+02 1.738418 1.675828 -0.985851 2.423301 0.997956 3.454537 9.808782 0.468651 1.329025 -0.699409 -0.032020 0.006434 0.014482 0.035727 -0.007814 -0.009031 -0.008865 0.016170 0.020931 -0.019916 0.004900 0.015016 1.747669 1.948583 -0.258647 -0.282571 1.699819 0.008244 1.594607 0.000487 32 H 12.114520 14.827219 9.664421 0.064580 1.387372 0.10410707E+02 0.11062473E+03 2.134262 1.941293 -1.453579 2.157344 0.991714 4.344013 13.214975 0.424620 1.357480 -0.689307 -0.010656 -0.014176 0.035740 0.039898 -0.017056 -0.008828 -0.007782 0.013941 0.029215 -0.026856 0.010571 0.016286 2.225940 1.777172 0.015374 -0.319091 1.850352 -0.554804 3.050296 0.001441 33 H 8.315938 3.673670 5.468810 0.079469 1.119396 0.82866499E+01 0.83283644E+02 1.865817 1.744856 -1.357353 2.219706 0.992544 4.029863 11.975057 0.442338 1.377754 -0.685835 -0.024943 0.019801 -0.032291 0.045353 -0.008828 0.013152 0.003249 -0.006529 0.036911 -0.020580 0.002045 0.018535 1.932770 2.031198 -0.395069 0.364912 1.763678 -0.365805 2.003433 0.000557 34 H 9.290983 1.726387 4.790237 0.124357 1.126091 0.86530688E+01 0.86938543E+02 1.817116 1.746131 -0.999788 2.406696 0.997751 3.567291 10.220188 0.461370 1.321340 -0.700801 -0.006227 -0.005264 -0.028980 0.030105 -0.013924 0.010790 0.000491 -0.006400 0.010531 -0.019550 0.003190 0.016360 1.830430 1.555074 -0.033200 0.190354 1.681646 0.192791 2.254570 0.000338 35 H 10.925662 1.372954 8.452434 0.124812 1.100202 0.83069937E+01 0.83059717E+02 1.812883 1.726020 -1.248984 2.285741 0.995568 3.728272 10.844521 0.455492 1.344866 -0.693974 0.019896 -0.011584 0.020677 0.030945 -0.005180 0.008146 0.007284 -0.007883 0.035711 -0.016444 0.000145 0.016299 1.840047 1.736945 -0.315797 0.344454 1.986872 -0.182645 1.796323 0.000986 36 H 9.883895 3.342326 9.013831 0.079955 1.105968 0.79354879E+01 0.78660887E+02 1.834509 1.695034 -1.174829 2.305990 0.994503 3.887512 11.361453 0.455100 1.357733 -0.690403 0.007918 0.017389 0.039542 0.043916 -0.011346 0.008801 0.002655 -0.001105 0.035044 -0.019414 0.003944 0.015470 1.909419 1.622826 0.011567 0.130138 1.714458 0.502528 2.390975 -0.000437 37 H 1.502752 2.929421 16.077638 0.086214 1.221537 0.92492742E+01 0.94602288E+02 1.920430 1.803368 -1.142700 2.328311 0.995277 3.782558 10.976704 0.454171 1.318537 -0.700339 -0.016684 -0.028725 0.033555 0.047217 -0.003421 -0.012457 -0.014544 -0.020320 -0.018506 -0.023637 0.002273 0.021364 1.978479 1.867589 0.191260 -0.380885 1.797925 -0.410671 2.269922 -0.000154 38 H 3.111653 2.103610 14.697756 0.122543 1.102892 0.83577550E+01 0.83092161E+02 1.780651 1.706602 -0.948311 2.430770 0.998111 3.503909 9.925873 0.471443 1.306791 -0.704042 0.007466 -0.030091 0.007468 0.031890 -0.002677 -0.013281 -0.007137 -0.015295 0.000450 -0.019209 0.005573 0.013637 1.793640 1.554115 -0.224217 -0.021052 2.147062 -0.073919 1.679745 0.000391 39 H 3.213252 5.677027 12.845670 0.120523 1.119553 0.85252721E+01 0.85385883E+02 1.805388 1.727558 -1.112386 2.348580 0.996477 3.642307 10.438424 0.465843 1.312770 -0.701537 0.011347 0.021823 -0.020794 0.032209 -0.008928 -0.008711 -0.007267 -0.020784 -0.010045 -0.019357 0.003064 0.016293 1.831885 1.667974 0.163181 -0.344847 1.749812 -0.253539 2.077871 0.000360 40 H 1.548244 6.358406 14.248288 0.072007 1.402923 0.10998637E+02 0.11762677E+03 2.108278 1.968029 -1.332132 2.227461 0.992798 4.078968 12.155436 0.433694 1.320551 -0.699160 -0.007281 0.039707 -0.008006 0.041156 0.002143 -0.005458 -0.015551 -0.023519 0.005947 -0.015157 -0.008078 0.023235 2.143859 1.912344 -0.396012 0.017420 2.832143 -0.077873 1.687091 0.001160 41 H 5.087522 5.588669 9.193967 0.074959 1.225034 0.91238540E+01 0.93634989E+02 1.959181 1.814617 -1.271798 2.254299 0.993553 4.054142 12.048927 0.440985 1.353390 -0.691078 -0.017578 0.025867 -0.029098 0.042717 -0.010456 -0.005465 -0.012576 0.011957 -0.010671 -0.020966 0.006892 0.014074 2.015251 1.845540 -0.328990 0.325226 1.951496 -0.565228 2.248716 0.001858 42 H 3.830426 5.017738 10.997083 0.124753 1.000124 0.73759134E+01 0.71686631E+02 1.714585 1.637120 -1.030604 2.392898 0.997208 3.601472 10.373480 0.462495 1.362625 -0.690774 -0.031483 0.010159 0.001851 0.033133 -0.011728 -0.002177 -0.012506 0.009533 0.003262 -0.019878 0.004846 0.015032 1.741611 2.093602 -0.261228 -0.170866 1.439644 0.018130 1.691589 0.000556 43 H 6.793472 2.538605 12.121626 0.121242 1.155510 0.89513919E+01 0.90877543E+02 1.858205 1.783301 -1.074785 2.369182 0.996729 3.665377 10.623236 0.452846 1.332263 -0.698003 0.015213 -0.021322 0.017151 0.031308 -0.011827 -0.007933 -0.007856 0.013240 -0.005780 -0.019362 0.004205 0.015157 1.863956 1.801587 -0.215786 0.169306 1.882988 -0.330022 1.907292 0.000797 44 H 7.958067 3.226781 10.290528 0.076151 1.279431 0.93595165E+01 0.95826800E+02 1.960498 1.795088 -1.137936 2.319547 0.995370 3.854564 11.120266 0.463365 1.291069 -0.705409 0.037620 -0.015715 -0.006401 0.041270 -0.010242 -0.002588 -0.015536 0.010168 -0.004262 -0.021741 0.005789 0.015952 2.056085 2.783097 -0.374809 -0.413837 1.636403 0.095161 1.748755 0.000382 45 H 12.100872 16.941024 13.966715 0.272006 0.722317 0.50173835E+01 0.44459773E+02 1.421231 1.383227 -0.986745 2.495480 0.999877 2.816654 7.846427 0.483365 1.430015 -0.679818 0.006501 -0.006487 -0.036567 0.037703 0.015378 -0.006798 0.006801 -0.010589 0.033641 -0.024401 0.010027 0.014374 1.434011 1.218907 0.069453 -0.104670 1.451970 0.155429 1.631157 0.000561 46 H 2.684028 2.599776 4.564629 0.272981 0.714222 0.50546552E+01 0.45211316E+02 1.450735 1.419840 -1.097038 2.448961 0.999286 2.923793 8.386360 0.457859 1.495611 -0.667207 -0.018739 -0.026342 0.013658 0.035094 0.009683 0.010932 -0.009221 0.000277 -0.002882 -0.019929 0.008893 0.011036 1.464000 1.414101 0.139755 0.042000 1.531381 -0.118790 1.446516 0.000486 47 H 8.341716 14.636909 15.274893 0.081578 1.203419 0.87611607E+01 0.88618532E+02 1.915745 1.763719 -1.079575 2.350861 0.996583 3.824632 11.125204 0.454794 1.331461 -0.696937 -0.036920 -0.015710 -0.023928 0.046717 0.011423 0.013210 -0.005620 0.022954 0.041746 -0.025981 0.002633 0.023348 2.000007 2.524788 0.541907 0.410657 1.726174 0.128175 1.749058 0.000391 48 H 9.777747 15.948691 14.064654 0.126625 1.139561 0.87321308E+01 0.88113753E+02 1.844808 1.764250 -1.090450 2.367292 0.996577 3.613005 10.443569 0.454100 1.336692 -0.697344 -0.007020 0.004778 -0.030279 0.031447 0.013048 0.005390 -0.009165 0.009241 0.018375 -0.021040 0.009652 0.011388 1.859265 1.585980 0.027972 0.182786 1.644553 -0.121898 2.347261 0.000355 49 H 12.160012 16.123709 17.296621 0.131710 1.048764 0.79242802E+01 0.77926075E+02 1.738410 1.675822 -0.985867 2.423291 0.997956 3.454540 9.808740 0.468658 1.329007 -0.699413 0.032022 0.006434 0.014481 0.035728 0.007814 0.009033 -0.008864 0.016172 0.020932 -0.019917 0.004900 0.015018 1.747662 1.948572 0.258643 0.282568 1.699812 0.008243 1.594602 0.000527 50 H 10.631480 14.827219 0.919921 0.064592 1.387313 0.10410146E+02 0.11061700E+03 2.134182 1.941227 -1.453492 2.157386 0.991715 4.343859 13.214292 0.424633 1.357460 -0.689312 0.010651 -0.014176 0.035742 0.039898 0.017054 0.008819 -0.007779 0.013947 0.029230 -0.026853 0.010573 0.016280 2.225853 1.777109 -0.015375 0.319072 1.850285 -0.554771 3.050164 0.001477 51 H 14.430062 3.673670 14.213310 0.079471 1.119400 0.82866989E+01 0.83284302E+02 1.865824 1.744863 -1.357365 2.219700 0.992544 4.029886 11.975157 0.442336 1.377756 -0.685834 0.024943 0.019801 -0.032291 0.045354 0.008829 -0.013152 0.003249 -0.006527 0.036914 -0.020581 0.002044 0.018537 1.932777 2.031205 0.395072 -0.364912 1.763687 -0.365806 2.003439 0.000559 52 H 13.455017 1.726387 13.534737 0.124354 1.126124 0.86534156E+01 0.86943155E+02 1.817173 1.746183 -0.999833 2.406676 0.997750 3.567373 10.220588 0.461355 1.321366 -0.700796 0.006226 -0.005263 -0.028979 0.030104 0.013924 -0.010789 0.000487 -0.006398 0.010527 -0.019548 0.003185 0.016363 1.830488 1.555118 0.033203 -0.190363 1.681698 0.192800 2.254648 0.000326 53 H 11.820338 1.372954 17.196934 0.124818 1.100212 0.83070547E+01 0.83060004E+02 1.812847 1.725988 -1.249007 2.285726 0.995568 3.728240 10.844204 0.455514 1.344807 -0.693985 -0.019896 -0.011584 0.020676 0.030945 0.005179 -0.008146 0.007283 -0.007884 0.035716 -0.016445 0.000145 0.016300 1.840009 1.736910 0.315786 -0.344442 1.986830 -0.182638 1.796287 0.001014 54 H 12.862105 3.342326 0.269331 0.079956 1.105972 0.79355187E+01 0.78661199E+02 1.834506 1.695031 -1.174829 2.305989 0.994503 3.887512 11.361421 0.455103 1.357723 -0.690405 -0.007920 0.017390 0.039541 0.043916 0.011346 -0.008800 0.002654 -0.001105 0.035043 -0.019413 0.003944 0.015469 1.909415 1.622821 -0.011567 -0.130139 1.714455 0.502526 2.390970 -0.000410 55 H 6.079248 2.929421 7.333138 0.086213 1.221520 0.92491120E+01 0.94600212E+02 1.920413 1.803354 -1.142665 2.328328 0.995277 3.782523 10.976577 0.454172 1.318540 -0.700338 0.016683 -0.028725 0.033555 0.047216 0.003422 0.012455 -0.014544 -0.020317 -0.018503 -0.023635 0.002273 0.021363 1.978461 1.867575 -0.191258 0.380882 1.797907 -0.410663 2.269901 -0.000184 56 H 4.470347 2.103610 5.953256 0.122532 1.102926 0.83581025E+01 0.83096702E+02 1.780708 1.706654 -0.948338 2.430755 0.998110 3.503995 9.926268 0.471428 1.306816 -0.704037 -0.007463 -0.030091 0.007467 0.031889 0.002676 0.013281 -0.007137 -0.015296 0.000458 -0.019209 0.005572 0.013637 1.793698 1.554160 0.224227 0.021055 2.147135 -0.073922 1.679798 0.000375 57 H 4.368748 5.677027 4.101171 0.120527 1.119479 0.85244924E+01 0.85375340E+02 1.805242 1.727427 -1.112323 2.348609 0.996478 3.642088 10.437317 0.465886 1.312690 -0.701554 -0.011345 0.021824 -0.020796 0.032210 0.008930 0.008709 -0.007271 -0.020786 -0.010044 -0.019359 0.003062 0.016297 1.831734 1.667841 -0.163160 0.344798 1.749675 -0.253507 2.077685 0.000372 58 H 6.033756 6.358406 5.503788 0.072005 1.402838 0.10997758E+02 0.11761455E+03 2.108170 1.967933 -1.332032 2.227513 0.992800 4.078755 12.154501 0.433712 1.320528 -0.699166 0.007284 0.039708 -0.008008 0.041157 -0.002139 0.005457 -0.015553 -0.023517 0.005950 -0.015157 -0.008079 0.023236 2.143747 1.912248 0.395984 -0.017421 2.831982 -0.077869 1.687012 0.001147 59 H 2.494478 5.588669 0.449467 0.074962 1.225026 0.91237813E+01 0.93633997E+02 1.959168 1.814606 -1.271791 2.254303 0.993553 4.054115 12.048806 0.440988 1.353384 -0.691080 0.017579 0.025868 -0.029097 0.042718 0.010457 0.005464 -0.012574 0.011955 -0.010670 -0.020964 0.006891 0.014074 2.015238 1.845525 0.328986 -0.325223 1.951485 -0.565225 2.248703 0.001886 60 H 3.751574 5.017738 2.252583 0.124754 1.000105 0.73757217E+01 0.71684113E+02 1.714547 1.637086 -1.030565 2.392917 0.997209 3.601391 10.373110 0.462507 1.362604 -0.690778 0.031484 0.010160 0.001851 0.033134 0.011729 0.002178 -0.012506 0.009529 0.003254 -0.019877 0.004844 0.015033 1.741570 2.093548 0.261219 0.170856 1.439616 0.018128 1.691546 0.000572 61 H 0.788528 2.538605 3.377126 0.121245 1.155552 0.89518146E+01 0.90882965E+02 1.858251 1.783342 -1.074826 2.369158 0.996728 3.665465 10.623579 0.452840 1.332262 -0.698003 -0.015213 -0.021321 0.017148 0.031306 0.011829 0.007934 -0.007852 0.013243 -0.005793 -0.019360 0.004199 0.015162 1.864002 1.801631 0.215794 -0.169311 1.883034 -0.330034 1.907340 0.000814 62 H 14.787933 3.226781 1.546028 0.076158 1.279395 0.93591652E+01 0.95821716E+02 1.960409 1.795015 -1.137902 2.319561 0.995371 3.854453 11.119637 0.463393 1.291012 -0.705421 -0.037619 -0.015715 -0.006400 0.041269 0.010243 0.002587 -0.015537 0.010164 -0.004266 -0.021741 0.005788 0.015953 2.055986 2.782944 0.374781 0.413808 1.636336 0.095155 1.748680 0.000420 63 H 10.645128 8.445024 3.522285 0.272004 0.722305 0.50172506E+01 0.44458127E+02 1.421193 1.383191 -0.986727 2.495488 0.999877 2.816591 7.846110 0.483382 1.429980 -0.679825 -0.006501 -0.006487 0.036568 0.037704 -0.015378 -0.006798 -0.006800 -0.010588 0.033649 -0.024402 0.010026 0.014376 1.433973 1.218878 -0.069450 -0.104667 1.451928 -0.155422 1.631113 0.000581 64 H 4.897972 11.095776 12.924371 0.272968 0.714221 0.50546514E+01 0.45211341E+02 1.450748 1.419851 -1.097091 2.448942 0.999285 2.923795 8.386412 0.457851 1.495635 -0.667204 0.018740 -0.026343 -0.013659 0.035096 -0.009684 0.010933 0.009221 0.000274 -0.002885 -0.019930 0.008894 0.011036 1.464012 1.414112 -0.139758 0.041999 1.531396 0.118793 1.446528 0.000478 65 H 14.404284 6.140909 2.214107 0.081575 1.203424 0.87611975E+01 0.88618940E+02 1.915745 1.763719 -1.079562 2.350865 0.996583 3.824637 11.125197 0.454796 1.331455 -0.696938 0.036919 -0.015710 0.023929 0.046717 -0.011423 0.013210 0.005620 0.022953 0.041747 -0.025981 0.002633 0.023348 2.000006 2.524784 -0.541905 0.410659 1.726173 -0.128176 1.749061 0.000415 66 H 12.968253 7.452691 3.424346 0.126620 1.139564 0.87321200E+01 0.88113317E+02 1.844784 1.764229 -1.090456 2.367286 0.996577 3.612981 10.443364 0.454112 1.336661 -0.697350 0.007020 0.004778 0.030279 0.031447 -0.013048 0.005390 0.009167 0.009241 0.018382 -0.021042 0.009653 0.011390 1.859241 1.585961 -0.027970 0.182782 1.644534 0.121896 2.347228 0.000380 67 H 10.585988 7.627709 0.192379 0.131706 1.048759 0.79242120E+01 0.77925074E+02 1.738390 1.675804 -0.985851 2.423296 0.997956 3.454512 9.808573 0.468666 1.328989 -0.699416 -0.032022 0.006434 -0.014481 0.035728 -0.007816 0.009033 0.008864 0.016174 0.020934 -0.019919 0.004900 0.015019 1.747641 1.948547 -0.258640 0.282561 1.699792 -0.008242 1.594583 0.000550 68 H 12.114520 6.331219 16.569079 0.064579 1.387449 0.10411410E+02 0.11063398E+03 2.134325 1.941345 -1.453633 2.157308 0.991714 4.344166 13.215512 0.424619 1.357461 -0.689310 -0.010657 -0.014177 -0.035738 0.039897 -0.017058 0.008830 0.007782 0.013939 0.029215 -0.026858 0.010570 0.016288 2.226008 1.777220 0.015375 0.319105 1.850404 0.554829 3.050399 0.001487 69 H 8.315938 12.169670 3.275690 0.079468 1.119413 0.82868008E+01 0.83285398E+02 1.865822 1.744860 -1.357324 2.219714 0.992544 4.029880 11.975058 0.442342 1.377734 -0.685838 -0.024942 0.019802 0.032289 0.045351 -0.008828 -0.013152 -0.003251 -0.006535 0.036908 -0.020582 0.002048 0.018534 1.932775 2.031203 -0.395073 -0.364914 1.763684 0.365806 2.003438 0.000556 70 H 9.290983 10.222387 3.954263 0.124353 1.126084 0.86529814E+01 0.86937412E+02 1.817108 1.746122 -0.999778 2.406704 0.997751 3.567261 10.220075 0.461371 1.321341 -0.700802 -0.006226 -0.005264 0.028979 0.030105 -0.013922 -0.010787 -0.000489 -0.006396 0.010527 -0.019545 0.003186 0.016359 1.830422 1.555065 -0.033200 -0.190353 1.681638 -0.192792 2.254562 0.000336 71 H 10.925662 9.868954 0.292066 0.124819 1.100196 0.83068449E+01 0.83056857E+02 1.812780 1.725928 -1.248988 2.285732 0.995569 3.728142 10.843627 0.455539 1.344747 -0.693997 0.019896 -0.011584 -0.020676 0.030944 -0.005179 -0.008145 -0.007283 -0.007882 0.035721 -0.016444 0.000143 0.016301 1.839940 1.736848 -0.315767 -0.344423 1.986753 0.182629 1.796220 0.001023 72 H 9.883895 11.838326 17.219669 0.079953 1.105978 0.79355595E+01 0.78661611E+02 1.834504 1.695029 -1.174823 2.305991 0.994503 3.887501 11.361345 0.455106 1.357713 -0.690407 0.007919 0.017389 -0.039540 0.043915 -0.011344 -0.008799 -0.002653 -0.001105 0.035041 -0.019410 0.003941 0.015468 1.909414 1.622818 0.011568 -0.130141 1.714452 -0.502527 2.390970 -0.000418 73 H 1.502752 11.425421 10.155862 0.086212 1.221527 0.92491706E+01 0.94600973E+02 1.920422 1.803361 -1.142698 2.328313 0.995277 3.782531 10.976614 0.454171 1.318541 -0.700338 -0.016684 -0.028727 -0.033555 0.047218 -0.003421 0.012457 0.014545 -0.020320 -0.018506 -0.023638 0.002273 0.021365 1.978470 1.867581 0.191260 0.380883 1.797917 0.410668 2.269912 -0.000190 74 H 3.111653 10.599610 11.535744 0.122541 1.102888 0.83577309E+01 0.83092038E+02 1.780664 1.706614 -0.948326 2.430767 0.998110 3.503914 9.925963 0.471435 1.306813 -0.704038 0.007465 -0.030093 -0.007467 0.031891 -0.002676 0.013282 0.007137 -0.015298 0.000453 -0.019210 0.005572 0.013637 1.793653 1.554125 -0.224218 0.021053 2.147078 0.073920 1.679758 0.000372 75 H 3.213252 14.173027 13.387830 0.120529 1.119544 0.85251909E+01 0.85384812E+02 1.805373 1.727546 -1.112394 2.348578 0.996477 3.642285 10.438323 0.465847 1.312762 -0.701538 0.011347 0.021823 0.020795 0.032209 -0.008928 0.008711 0.007267 -0.020784 -0.010043 -0.019358 0.003064 0.016294 1.831869 1.667959 0.163178 0.344840 1.749799 0.253535 2.077850 0.000352 76 H 1.548244 14.854406 11.985212 0.072008 1.402854 0.10997940E+02 0.11761725E+03 2.108202 1.967962 -1.332060 2.227500 0.992799 4.078815 12.154805 0.433704 1.320545 -0.699163 -0.007285 0.039708 0.008004 0.041157 0.002139 0.005460 0.015549 -0.023517 0.005945 -0.015158 -0.008075 0.023233 2.143780 1.912278 -0.395993 -0.017420 2.832027 0.077869 1.687036 0.001123 77 H 5.087522 14.084669 17.039533 0.074961 1.225042 0.91239386E+01 0.93636186E+02 1.959198 1.814632 -1.271832 2.254284 0.993552 4.054175 12.049094 0.440980 1.353399 -0.691076 -0.017578 0.025868 0.029097 0.042717 -0.010458 0.005463 0.012574 0.011957 -0.010670 -0.020965 0.006889 0.014076 2.015269 1.845553 -0.328993 -0.325229 1.951512 0.565237 2.248740 0.001874 78 H 3.830426 13.513738 15.236417 0.124754 1.000118 0.73758633E+01 0.71686061E+02 1.714582 1.637118 -1.030616 2.392894 0.997208 3.601463 10.373467 0.462494 1.362631 -0.690772 -0.031484 0.010159 -0.001851 0.033134 -0.011728 0.002177 0.012506 0.009532 0.003261 -0.019877 0.004845 0.015032 1.741608 2.093595 -0.261226 0.170865 1.439641 -0.018129 1.691586 0.000561 79 H 6.793472 11.034605 14.111874 0.121254 1.155496 0.89512384E+01 0.90875470E+02 1.858178 1.783276 -1.074775 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0.11063112E+03 2.134304 1.941328 -1.453629 2.157314 0.991714 4.344116 13.215333 0.424620 1.357465 -0.689310 0.010654 0.014176 0.035740 0.039898 -0.017058 0.008828 0.007782 0.013943 0.029218 -0.026858 0.010571 0.016288 2.225986 1.777203 0.015375 0.319099 1.850389 0.554822 3.050367 0.001484 105 H 6.848062 4.822330 14.213310 0.079469 1.119408 0.82867681E+01 0.83285132E+02 1.865829 1.744867 -1.357370 2.219697 0.992544 4.029896 11.975178 0.442337 1.377751 -0.685835 0.024943 -0.019802 -0.032291 0.045354 -0.008829 -0.013152 -0.003250 -0.006530 0.036913 -0.020582 0.002046 0.018536 1.932783 2.031213 -0.395075 -0.364914 1.763692 0.365808 2.003445 0.000558 106 H 5.873017 6.769613 13.534737 0.124359 1.126122 0.86533873E+01 0.86942733E+02 1.817163 1.746174 -0.999836 2.406674 0.997750 3.567365 10.220531 0.461359 1.321357 -0.700798 0.006226 0.005263 -0.028979 0.030104 -0.013923 -0.010790 -0.000488 -0.006398 0.010528 -0.019548 0.003186 0.016362 1.830477 1.555110 -0.033203 -0.190361 1.681690 -0.192798 2.254632 0.000337 107 H 4.238338 7.123046 17.196934 0.124818 1.100191 0.83068146E+01 0.83056561E+02 1.812784 1.725932 -1.249007 2.285727 0.995568 3.728142 10.843663 0.455536 1.344759 -0.693995 -0.019896 0.011585 0.020677 0.030945 -0.005179 -0.008145 -0.007283 -0.007882 0.035720 -0.016444 0.000143 0.016301 1.839944 1.736850 -0.315767 -0.344423 1.986758 0.182628 1.796224 0.001026 108 H 5.280105 5.153674 0.269331 0.079956 1.105980 0.79355822E+01 0.78661942E+02 1.834511 1.695034 -1.174847 2.305980 0.994503 3.887515 11.361417 0.455104 1.357717 -0.690406 -0.007919 -0.017389 0.039542 0.043916 -0.011346 -0.008800 -0.002653 -0.001106 0.035044 -0.019413 0.003943 0.015470 1.909421 1.622822 0.011568 -0.130142 1.714460 -0.502531 2.390980 -0.000409 109 H 13.661248 5.566579 7.333138 0.086210 1.221500 0.92489111E+01 0.94597511E+02 1.920385 1.803329 -1.142652 2.328336 0.995277 3.782466 10.976324 0.454179 1.318531 -0.700340 0.016684 0.028727 0.033555 0.047218 -0.003421 0.012456 0.014544 -0.020320 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1.858127 1.783228 -1.074722 2.369215 0.996730 3.665231 10.622578 0.452864 1.332234 -0.698010 -0.015214 0.021324 0.017150 0.031310 -0.011832 0.007934 0.007854 0.013237 -0.005792 -0.019363 0.004201 0.015162 1.863877 1.801511 -0.215775 -0.169298 1.882911 0.330003 1.907209 0.000823 116 H 7.205933 5.269219 1.546028 0.076156 1.279347 0.93586825E+01 0.95814877E+02 1.960307 1.794929 -1.137876 2.319576 0.995371 3.854293 11.118814 0.463422 1.290955 -0.705433 -0.037620 0.015717 -0.006400 0.041271 -0.010245 0.002587 0.015537 0.010159 -0.004272 -0.021741 0.005785 0.015956 2.055874 2.782774 -0.374754 0.413769 1.636261 -0.095148 1.748588 0.000423 117 H 3.063128 8.546976 5.222215 0.272016 0.722320 0.50173935E+01 0.44459776E+02 1.421217 1.383213 -0.986746 2.495476 0.999877 2.816644 7.846330 0.483377 1.429985 -0.679823 -0.006501 0.006487 -0.036566 0.037702 0.015377 0.006797 -0.006800 -0.010587 0.033643 -0.024400 0.010026 0.014374 1.433997 1.218896 0.069453 0.104669 1.451956 -0.155426 1.631140 0.000579 118 H 12.479972 5.896224 13.309129 0.272972 0.714233 0.50547610E+01 0.45212504E+02 1.450753 1.419857 -1.097076 2.448943 0.999285 2.923818 8.386457 0.457856 1.495615 -0.667207 0.018740 0.026342 0.013659 0.035095 0.009684 -0.010932 0.009221 0.000275 -0.002883 -0.019930 0.008894 0.011036 1.464018 1.414119 0.139760 -0.041999 1.531402 0.118793 1.446533 0.000490 119 H 6.822284 10.851091 6.530393 0.081581 1.203441 0.87613525E+01 0.88620967E+02 1.915767 1.763737 -1.079594 2.350850 0.996582 3.824673 11.125358 0.454792 1.331458 -0.696937 0.036921 0.015710 -0.023928 0.046717 0.011424 -0.013210 0.005620 0.022954 0.041751 -0.025982 0.002633 0.023349 2.000030 2.524818 0.541915 -0.410666 1.726193 -0.128178 1.749080 0.000378 120 H 5.386253 9.539309 5.320154 0.126632 1.139525 0.87317282E+01 0.88108065E+02 1.844714 1.764167 -1.090437 2.367297 0.996577 3.612883 10.442884 0.454130 1.336627 -0.697357 0.007021 -0.004779 -0.030280 0.031449 0.013048 -0.005392 0.009169 0.009241 0.018387 -0.021045 0.009655 0.011390 1.859170 1.585908 0.027970 -0.182769 1.644478 0.121887 2.347123 0.000373 121 H 3.003988 9.364291 8.552121 0.131705 1.048775 0.79244029E+01 0.77927740E+02 1.738437 1.675847 -0.985898 2.423277 0.997956 3.454580 9.808947 0.468648 1.329027 -0.699409 -0.032023 -0.006434 0.014481 0.035729 0.007815 -0.009033 0.008866 0.016173 0.020934 -0.019919 0.004901 0.015018 1.747689 1.948602 0.258652 -0.282572 1.699841 -0.008242 1.594624 0.000506 122 H 4.532520 10.660781 9.664421 0.064583 1.387443 0.10411374E+02 0.11063366E+03 2.134330 1.941351 -1.453651 2.157302 0.991714 4.344179 13.215617 0.424615 1.357473 -0.689308 -0.010656 0.014177 0.035739 0.039897 0.017058 -0.008830 0.007783 0.013942 0.029215 -0.026860 0.010571 0.016289 2.226014 1.777225 -0.015374 -0.319104 1.850411 0.554831 3.050406 0.001447 123 H 0.733938 4.822330 5.468810 0.079472 1.119423 0.82869015E+01 0.83286827E+02 1.865845 1.744880 -1.357381 2.219690 0.992544 4.029931 11.975316 0.442335 1.377750 -0.685835 -0.024943 -0.019800 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0.120518 1.119563 0.85253866E+01 0.85387510E+02 1.805418 1.727585 -1.112383 2.348583 0.996477 3.642339 10.438622 0.465832 1.312793 -0.701532 0.011346 -0.021824 -0.020795 0.032209 0.008927 -0.008711 0.007266 -0.020782 -0.010043 -0.019356 0.003065 0.016292 1.831916 1.667999 -0.163185 -0.344855 1.749841 0.253548 2.077906 0.000345 130 H 9.130244 2.137594 14.248288 0.072006 1.402854 0.10997951E+02 0.11761741E+03 2.108203 1.967963 -1.332056 2.227501 0.992799 4.078819 12.154822 0.433703 1.320546 -0.699162 -0.007284 -0.039708 -0.008006 0.041157 -0.002139 -0.005458 0.015550 -0.023514 0.005934 -0.015155 -0.008077 0.023232 2.143781 1.912280 0.395993 0.017420 2.832025 0.077868 1.687036 0.001142 131 H 12.669522 2.907331 9.193967 0.074962 1.225017 0.91237018E+01 0.93633042E+02 1.959165 1.814604 -1.271785 2.254308 0.993553 4.054102 12.048786 0.440985 1.353393 -0.691078 -0.017579 -0.025868 -0.029098 0.042718 0.010457 -0.005464 0.012576 0.011955 -0.010670 -0.020966 0.006892 0.014074 2.015235 1.845525 0.328986 0.325222 1.951480 0.565222 2.248698 0.001853 132 H 11.412426 3.478262 10.997083 0.124751 1.000112 0.73757926E+01 0.71685183E+02 1.714575 1.637110 -1.030593 2.392905 0.997209 3.601441 10.373380 0.462495 1.362631 -0.690773 -0.031484 -0.010159 0.001851 0.033134 0.011728 -0.002177 0.012506 0.009534 0.003261 -0.019878 0.004846 0.015032 1.741601 2.093591 0.261227 -0.170864 1.439635 -0.018129 1.691577 0.000548 133 H 14.375472 5.957395 12.121626 0.121247 1.155561 0.89519079E+01 0.90884220E+02 1.858265 1.783355 -1.074848 2.369148 0.996728 3.665491 10.623700 0.452837 1.332267 -0.698002 0.015213 0.021321 0.017149 0.031306 0.011829 -0.007934 0.007852 0.013242 -0.005790 -0.019360 0.004200 0.015160 1.864016 1.801646 0.215798 0.169313 1.883048 0.330038 1.907354 0.000808 134 H 0.376067 5.269219 10.290528 0.076155 1.279413 0.93593341E+01 0.95824125E+02 1.960449 1.795047 -1.137928 2.319550 0.995371 3.854506 11.119923 0.463381 1.291035 -0.705416 0.037619 0.015715 -0.006402 0.041269 0.010242 -0.002588 0.015536 0.010165 -0.004263 -0.021740 0.005788 0.015952 2.056030 2.783012 0.374794 -0.413822 1.636366 -0.095158 1.748713 0.000395 135 H 4.518872 0.050976 12.266785 0.272011 0.722319 0.50173879E+01 0.44459739E+02 1.421220 1.383216 -0.986738 2.495480 0.999877 2.816647 7.846353 0.483374 1.429993 -0.679822 0.006503 0.006487 0.036566 0.037702 -0.015378 0.006799 0.006801 -0.010588 0.033644 -0.024402 0.010027 0.014375 1.434000 1.218899 -0.069453 0.104669 1.451959 0.155427 1.631143 0.000567 136 H 10.266028 14.392224 4.179871 0.272993 0.714098 0.50534683E+01 0.45197584E+02 1.450519 1.419636 -1.096779 2.449098 0.999288 2.923380 8.384606 0.457915 1.495532 -0.667223 -0.018744 0.026345 -0.013665 0.035101 -0.009691 -0.010923 -0.009228 0.000277 -0.002875 -0.019932 0.008903 0.011029 1.463778 1.413892 -0.139723 -0.041983 1.531147 -0.118763 1.446294 0.000488 137 H 0.759716 2.355091 10.958607 0.081577 1.203416 0.87611208E+01 0.88618022E+02 1.915742 1.763715 -1.079559 2.350869 0.996583 3.824622 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0.10411315E+02 0.11063288E+03 2.134324 1.941345 -1.453617 2.157318 0.991714 4.344164 13.215561 0.424616 1.357473 -0.689308 0.010658 0.014176 -0.035737 0.039896 -0.017057 -0.008830 -0.007783 0.013941 0.029214 -0.026859 0.010571 0.016288 2.226008 1.777221 0.015374 -0.319104 1.850404 -0.554828 3.050398 0.001458 141 H 6.848062 13.318330 12.020190 0.079470 1.119396 0.82866546E+01 0.83283705E+02 1.865817 1.744857 -1.357348 2.219709 0.992544 4.029864 11.975062 0.442338 1.377753 -0.685835 0.024943 -0.019801 0.032291 0.045353 -0.008828 0.013151 0.003249 -0.006528 0.036912 -0.020580 0.002044 0.018536 1.932770 2.031197 -0.395070 0.364911 1.763680 -0.365805 2.003433 0.000542 142 H 5.873017 15.265613 12.698763 0.124357 1.126102 0.86531790E+01 0.86940015E+02 1.817134 1.746148 -0.999803 2.406688 0.997750 3.567319 10.220324 0.461365 1.321349 -0.700800 0.006227 0.005264 0.028979 0.030104 -0.013924 0.010790 0.000489 -0.006399 0.010530 -0.019549 0.003188 0.016362 1.830449 1.555088 -0.033201 0.190357 1.681663 0.192794 2.254595 0.000326 143 H 4.238338 15.619046 9.036566 0.124811 1.100207 0.83070436E+01 0.83060333E+02 1.812887 1.726024 -1.248988 2.285737 0.995568 3.728286 10.844566 0.455492 1.344864 -0.693974 -0.019896 0.011584 -0.020677 0.030945 -0.005180 0.008146 0.007284 -0.007883 0.035711 -0.016445 0.000146 0.016299 1.840051 1.736948 -0.315798 0.344455 1.986879 -0.182646 1.796327 0.000986 144 H 5.280105 13.649674 8.475169 0.079953 1.105987 0.79356593E+01 0.78663004E+02 1.834528 1.695049 -1.174840 2.305981 0.994503 3.887558 11.361615 0.455099 1.357729 -0.690404 -0.007919 -0.017388 -0.039541 0.043915 -0.011346 0.008801 0.002655 -0.001105 0.035043 -0.019414 0.003944 0.015470 1.909439 1.622840 0.011567 0.130140 1.714476 0.502535 2.391001 -0.000447 145 H 13.661248 14.062579 1.411362 0.086214 1.221519 0.92490889E+01 0.94599790E+02 1.920402 1.803343 -1.142668 2.328326 0.995277 3.782505 10.976466 0.454178 1.318527 -0.700341 0.016684 0.028725 -0.033555 0.047217 -0.003421 -0.012456 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0.36774345E+03 0.83766181E+04 8.150087 6.488078 0.097587 2.018624 0.999781 28.190454 82.484763 0.626417 0.429258 -1.045397 0.013977 -0.045678 -0.035841 0.059719 0.010563 -0.025329 0.015118 -0.055337 -0.064214 -0.048465 0.006089 0.042376 8.989258 9.194555 -0.898110 3.918438 8.814493 0.944933 8.958726 0.004057 228 C 5.445392 13.479754 16.430916 0.059550 28.651214 0.36769177E+03 0.83777291E+04 8.346898 6.534181 -0.022155 1.984763 0.999526 28.007443 82.043056 0.617354 0.435441 -1.041344 0.039074 -0.044850 -0.002355 0.059530 -0.004795 -0.023944 0.016744 -0.004104 -0.017297 -0.029592 -0.000985 0.030577 9.360075 10.883336 -1.058964 2.604907 6.192525 2.447760 11.004365 0.000422 229 C 4.675061 13.138214 15.346598 -0.275488 35.600224 0.50612551E+03 0.12405614E+05 9.460646 7.549424 0.003073 1.961622 0.998740 31.718075 94.235183 0.591760 0.422280 -1.056581 -0.006440 -0.020584 0.010272 0.023889 -0.020823 0.015243 0.006092 0.091648 -0.023731 -0.048548 -0.008622 0.057170 10.639209 10.567134 -0.328339 3.591382 7.046656 3.283168 14.303838 0.006215 230 C 5.163342 12.227443 14.414434 0.258392 31.081245 0.36283757E+03 0.82006946E+04 8.977755 6.604819 -0.072739 2.003068 0.999465 25.375808 72.896000 0.601072 0.450859 -1.037236 -0.033761 -0.004853 -0.033342 0.047697 -0.019268 0.040823 0.025659 0.049674 0.057656 -0.061290 0.002848 0.058443 10.940627 11.815118 -0.310102 5.562202 6.455627 2.339275 14.551135 0.018151 231 C 6.429536 11.675203 14.678518 -0.284908 36.657951 0.51253632E+03 0.12592791E+05 9.581125 7.534067 0.059356 1.967433 0.999531 32.133441 95.346890 0.600265 0.415303 -1.061795 0.002972 -0.002375 0.008098 0.008947 -0.021135 -0.012234 0.036079 -0.015222 0.035020 -0.034189 -0.017279 0.051468 10.919947 13.375371 -0.792215 4.802216 7.056677 1.889409 12.327795 0.005666 232 C 7.119498 12.096605 15.790818 0.060006 27.661805 0.35822680E+03 0.80913646E+04 8.110879 6.417207 0.080626 2.022050 0.999636 27.570147 79.840623 0.629038 0.431087 -1.046244 -0.037297 0.041560 0.026283 0.061718 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0.999574 25.479714 73.076726 0.601902 0.449163 -1.039106 -0.033325 -0.043330 0.020561 0.058402 0.062825 -0.012682 -0.025422 -0.012404 0.021198 -0.067520 -0.003800 0.071320 10.940136 10.812102 6.173096 -0.494253 12.874299 -2.970658 9.134006 0.029446 236 C 3.789484 1.133366 0.615613 -0.255364 34.435787 0.49641246E+03 0.12113164E+05 9.267529 7.474949 0.029647 1.971919 0.998894 31.463544 93.381315 0.594684 0.422090 -1.056313 -0.004354 0.012843 0.001524 0.013647 0.021151 0.034487 -0.002516 0.035436 -0.097392 -0.049644 -0.005161 0.054805 10.328403 9.778404 4.060046 -0.814532 10.673227 -3.916271 10.533577 0.003363 237 C 4.708422 1.926893 17.450524 0.040341 30.315531 0.39167888E+03 0.91137588E+04 8.814095 6.839300 -0.238022 1.906221 0.999077 29.295485 88.211441 0.587779 0.447842 -1.028685 0.028962 0.022398 0.055428 0.066428 -0.004015 0.027931 -0.018506 -0.009084 0.051967 -0.031377 -0.009730 0.041106 9.944478 10.475796 3.754224 0.226576 8.801977 -3.089541 10.555662 0.008747 238 C 1.246481 13.794106 2.661826 0.063561 27.852154 0.38033316E+03 0.87456467E+04 8.249344 6.692835 -0.175600 1.936985 0.999312 28.192674 83.162414 0.603102 0.441659 -1.036907 0.021548 0.000326 -0.051194 0.055545 -0.000327 -0.009247 -0.019323 0.045517 0.068932 -0.040342 0.007828 0.032514 9.138823 8.063007 3.607893 -0.803271 9.498925 1.162031 9.854538 0.003145 239 C 1.833328 14.966554 3.081562 -0.289283 36.301272 0.51403726E+03 0.12660965E+05 9.599312 7.606331 -0.064806 1.931919 0.999030 32.297063 96.499198 0.589178 0.422073 -1.055669 0.005897 -0.020329 0.005470 0.021862 0.009882 -0.011594 0.021481 -0.019327 0.122534 -0.039208 -0.010148 0.049356 10.932078 9.564106 5.448782 -1.707371 13.496922 -0.144028 9.735206 0.000968 240 C 2.621856 15.710803 2.193121 0.276634 31.697356 0.35392141E+03 0.79336498E+04 9.021305 6.466716 -0.073862 1.995832 0.999327 25.207015 71.643131 0.616663 0.443090 -1.043844 0.027138 0.038587 0.003687 0.047319 0.044624 -0.012547 0.007667 -0.054260 -0.013775 -0.054275 -0.000250 0.054525 11.179389 8.700546 6.248343 -0.892107 16.190784 1.257830 8.646837 0.004133 241 C 2.805340 15.182352 0.912926 -0.283601 35.671038 0.51013784E+03 0.12522574E+05 9.447127 7.558726 0.006567 1.959009 0.999205 31.891905 94.671568 0.594099 0.419992 -1.058532 0.012217 -0.018048 0.006135 0.022641 0.027317 -0.028532 -0.004834 -0.011446 -0.016392 -0.038882 -0.003030 0.041912 10.566620 8.171061 4.428526 -0.477007 13.713887 2.758269 9.814913 0.007017 242 C 2.168452 13.991213 0.585882 0.069257 28.390136 0.36953218E+03 0.84148684E+04 8.309818 6.565580 0.064231 2.021166 0.999363 27.550678 80.204428 0.614874 0.437447 -1.042041 -0.016542 -0.016772 0.052589 0.057624 -0.014855 -0.002072 0.013039 0.042167 0.055251 -0.037520 0.012588 0.024932 9.326883 8.058783 3.605433 -0.977367 10.445666 2.105048 9.476201 -0.016633 243 C 9.432008 13.505242 10.815198 0.071322 26.637961 0.35972365E+03 0.81471935E+04 7.965484 6.468024 -0.050355 1.981557 0.999525 27.624809 80.543810 0.620100 0.436120 -1.041478 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0.12351111E+05 9.133212 7.533239 -0.051091 1.942181 0.999137 31.798747 94.548868 0.592421 0.422068 -1.056361 0.006482 -0.006639 -0.017619 0.019913 -0.007477 0.031837 -0.027333 -0.027669 0.050569 -0.041332 -0.009991 0.051323 10.015418 10.743573 2.013714 4.735217 9.182082 0.455495 10.120599 0.004348 247 C 9.466885 11.493389 11.882027 0.047829 27.941232 0.36773807E+03 0.83764774E+04 8.150088 6.488084 0.097513 2.018604 0.999781 28.190238 82.484448 0.626408 0.429265 -1.045391 0.013986 0.045670 -0.035832 0.059711 -0.010576 -0.025343 -0.015118 -0.055327 -0.064183 -0.048477 0.006108 0.042369 8.989255 9.194569 0.898110 3.918420 8.814508 -0.944937 8.958688 0.004058 248 C 13.027392 12.008246 16.430916 0.059558 28.650300 0.36767834E+03 0.83773316E+04 8.346693 6.534047 -0.022097 1.984788 0.999526 28.006748 82.040091 0.617363 0.435439 -1.041348 0.039062 0.044853 -0.002354 0.059524 0.004789 -0.023948 -0.016732 -0.004111 -0.017312 -0.029595 -0.000973 0.030568 9.359822 10.883081 1.058960 2.604802 6.192387 -2.447663 11.003998 0.000452 249 C 12.257061 12.349786 15.346598 -0.275488 35.599422 0.50611344E+03 0.12405235E+05 9.460511 7.549350 0.003072 1.961628 0.998741 31.717540 94.233058 0.591761 0.422282 -1.056580 -0.006443 0.020581 0.010283 0.023892 0.020817 0.015238 -0.006088 0.091627 -0.023720 -0.048536 -0.008619 0.057156 10.639020 10.567009 0.328358 3.591274 7.046562 -3.283073 14.303489 0.006212 250 C 12.745342 13.260557 14.414434 0.258389 31.080402 0.36282742E+03 0.82004151E+04 8.977674 6.604783 -0.072755 2.003065 0.999465 25.375352 72.894683 0.601066 0.450867 -1.037231 -0.033765 0.004858 -0.033345 0.047703 0.019250 0.040809 -0.025636 0.049652 0.057648 -0.061251 0.002829 0.058422 10.940505 11.815057 0.310118 5.562125 6.455568 -2.339212 14.550891 0.018193 251 C 14.011536 13.812797 14.678518 -0.284903 36.657131 0.51252259E+03 0.12592376E+05 9.581033 7.533996 0.059332 1.967435 0.999530 32.132916 95.345222 0.600264 0.415307 -1.061792 0.002980 0.002377 0.008102 0.008954 0.021124 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9.466885 2.997389 14.351473 0.047826 27.941471 0.36774189E+03 0.83765767E+04 8.150089 6.488079 0.097577 2.018622 0.999781 28.190371 82.484585 0.626415 0.429260 -1.045395 0.013978 0.045676 0.035837 0.059716 -0.010566 0.025335 0.015121 -0.055331 -0.064214 -0.048472 0.006097 0.042375 8.989265 9.194590 0.898104 -3.918457 8.814470 0.944934 8.958735 0.004107 288 C 13.027392 3.512246 9.802584 0.059546 28.651057 0.36768952E+03 0.83776590E+04 8.346859 6.534157 -0.022121 1.984773 0.999526 28.007288 82.042311 0.617356 0.435441 -1.041346 0.039069 0.044854 0.002356 0.059530 0.004796 0.023947 0.016742 -0.004108 -0.017301 -0.029595 -0.000984 0.030579 9.360028 10.883316 1.058981 -2.604883 6.192492 2.447723 11.004274 0.000431 289 C 12.257061 3.853786 10.886902 -0.275484 35.599684 0.50611612E+03 0.12405325E+05 9.460566 7.549367 0.003062 1.961624 0.998740 31.717695 94.233823 0.591760 0.422282 -1.056580 -0.006439 0.020582 -0.010273 0.023888 0.020821 -0.015242 0.006091 0.091643 -0.023718 -0.048547 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13.171437 14.698507 -0.983067 9.485783 7.298875 -0.252748 17.516928 -0.005964 336 N 1.360211 13.229971 10.907889 -0.226119 37.817380 0.56814933E+03 0.14140517E+05 9.636166 7.882913 -0.273062 1.926866 0.998470 29.204041 83.631761 0.600014 0.410150 -1.078886 0.090577 -0.057399 0.064764 0.125272 0.019399 0.002553 0.037645 -0.040813 -0.006355 -0.036336 -0.016897 0.053234 10.763871 11.036937 -0.401570 4.562996 9.999936 1.699875 11.254739 0.022039 337 N 1.370826 13.296750 1.416609 -0.213141 35.949721 0.54456420E+03 0.13390893E+05 9.246283 7.678932 -0.159544 1.971065 0.998218 28.594266 81.002582 0.613426 0.406054 -1.083189 0.044088 0.110838 0.022384 0.121367 0.000428 -0.026494 -0.001357 0.052162 0.134999 -0.048601 -0.009336 0.057936 10.182749 9.379714 3.151594 -1.382910 9.034324 1.846377 12.134209 0.032348 338 N 5.841173 2.377181 0.519423 -0.224457 39.003135 0.56251325E+03 0.13992307E+05 9.899266 7.880829 -0.272904 1.927259 0.998099 29.338309 84.522396 0.594713 0.414040 -1.074272 -0.086806 -0.062478 0.072300 0.129096 0.006015 0.045891 -0.009228 0.043409 0.080270 -0.043135 -0.021326 0.064461 11.207871 12.605185 3.998051 0.630604 8.826976 -2.737268 12.191452 0.030730 339 N 3.216284 16.862861 2.651332 -0.389056 43.081813 0.47013294E+03 0.11155223E+05 10.397382 7.002132 -0.060745 2.007258 0.997827 28.623098 79.922466 0.660051 0.391085 -1.092265 0.029925 -0.011609 -0.071275 0.078169 0.090982 -0.030869 0.020664 -0.045188 0.224595 -0.137637 0.056026 0.081611 13.588900 11.098825 8.997337 -1.481629 21.438819 -0.604285 8.229057 -0.006607 340 N 14.260226 12.482323 16.675762 -0.211983 35.647590 0.54331189E+03 0.13350670E+05 9.224354 7.700271 -0.244836 1.951156 0.997357 28.378901 80.329907 0.609057 0.409255 -1.081205 -0.059612 0.036805 -0.092886 0.116345 0.034080 -0.028287 -0.013803 0.020679 -0.085586 -0.040796 -0.019866 0.060662 10.101089 12.656541 1.233306 2.027799 6.995656 -2.021290 10.651070 0.043007 341 N 12.061446 13.705747 13.298636 -0.372370 41.310436 0.46531853E+03 0.11062528E+05 10.205026 7.039006 -0.278936 1.939416 0.996604 28.846674 81.825129 0.645206 0.399304 -1.081698 -0.027107 -0.070523 0.022728 0.078898 0.067474 0.051264 -0.079351 -0.016298 0.000123 -0.132177 0.045096 0.087081 13.171047 14.698131 0.983052 9.485460 7.298695 0.252748 17.516314 -0.005971 342 N 8.942211 12.258029 10.907889 -0.226126 37.817240 0.56814718E+03 0.14140474E+05 9.636215 7.882954 -0.273087 1.926858 0.998470 29.203999 83.632147 0.600005 0.410155 -1.078880 0.090572 0.057397 0.064755 0.125263 -0.019415 0.002534 -0.037634 -0.040792 -0.006334 -0.036351 -0.016866 0.053217 10.763924 11.037024 0.401559 4.563027 9.999978 -1.699890 11.254769 0.022044 343 N 6.211174 4.800750 16.072391 -0.213143 35.949543 0.54456153E+03 0.13390797E+05 9.246219 7.678893 -0.159522 1.971073 0.998218 28.594140 81.001864 0.613430 0.406052 -1.083191 -0.044088 0.110839 -0.022385 0.121367 -0.000428 -0.026493 0.001361 0.052157 0.134998 -0.048598 -0.009337 0.057935 10.182670 9.379659 -3.151552 -1.382904 9.034240 -1.846368 12.134110 0.032368 344 N 1.740827 10.873181 16.969577 -0.224455 39.003033 0.56251181E+03 0.13992263E+05 9.899246 7.880820 -0.272913 1.927257 0.998099 29.338278 84.522297 0.594713 0.414040 -1.074272 0.086804 -0.062478 -0.072299 0.129095 -0.006012 0.045891 0.009229 0.043405 0.080255 -0.043132 -0.021326 0.064459 11.207836 12.605102 -3.998013 0.630628 8.826961 2.737263 12.191443 0.030732 345 N 4.365716 8.366861 14.837668 -0.389060 43.082130 0.47013638E+03 0.11155318E+05 10.397434 7.002157 -0.060743 2.007255 0.997827 28.623169 79.922542 0.660050 0.391085 -1.092266 -0.029927 -0.011610 0.071276 0.078171 -0.090980 -0.030871 -0.020666 -0.045186 0.224606 -0.137638 0.056023 0.081615 13.588987 11.098917 -8.997430 -1.481635 21.438994 0.604313 8.229050 -0.006598 346 N 8.485774 3.986323 0.813239 -0.211984 35.647901 0.54331727E+03 0.13350834E+05 9.224397 7.700302 -0.244850 1.951151 0.997357 28.379070 80.330456 0.609057 0.409254 -1.081206 0.059616 0.036807 0.092890 0.116350 -0.034087 -0.028281 0.013812 0.020685 -0.085584 -0.040790 -0.019878 0.060669 10.101147 12.656652 -1.233292 2.027846 6.995660 2.021282 10.651128 0.043042 347 N 10.684554 5.209747 4.190364 -0.372379 41.311178 0.46532732E+03 0.11062787E+05 10.205131 7.039072 -0.278903 1.939420 0.996605 28.846947 81.826031 0.645203 0.399304 -1.081698 0.027109 -0.070519 -0.022731 0.078896 -0.067477 0.051262 0.079356 -0.016304 0.000111 -0.132180 0.045092 0.087088 13.171187 14.698251 -0.983052 9.485570 7.298746 -0.252757 17.516564 -0.005956 348 N 13.803789 3.762029 6.581111 -0.226137 37.817865 0.56815871E+03 0.14140825E+05 9.636294 7.883014 -0.273074 1.926858 0.998470 29.204316 83.633102 0.600005 0.410153 -1.078882 -0.090575 0.057398 -0.064755 0.125266 0.019410 0.002549 0.037638 -0.040811 -0.006335 -0.036340 -0.016889 0.053229 10.764023 11.037131 -0.401545 4.563096 10.000018 1.699909 11.254921 0.022108 349 N 1.370826 4.800750 7.327891 -0.213150 35.950272 0.54457478E+03 0.13391219E+05 9.246371 7.679004 -0.159541 1.971061 0.998218 28.594561 81.003648 0.613423 0.406054 -1.083189 0.044084 0.110845 -0.022377 0.121370 0.000431 0.026491 0.001349 0.052173 0.135003 -0.048607 -0.009329 0.057936 10.182848 9.379826 3.151639 1.382923 9.034404 -1.846378 12.134315 0.032336 350 N 5.841173 10.873181 8.225077 -0.224452 39.003091 0.56251289E+03 0.13992297E+05 9.899249 7.880821 -0.272902 1.927259 0.998099 29.338322 84.522457 0.594713 0.414039 -1.074272 -0.086804 -0.062477 -0.072298 0.129094 0.006008 -0.045889 0.009232 0.043402 0.080244 -0.043129 -0.021326 0.064455 11.207841 12.605165 3.998043 -0.630652 8.826959 2.737219 12.191400 0.030647 351 N 3.216284 8.366861 6.093168 -0.389060 43.082080 0.47013578E+03 0.11155296E+05 10.397429 7.002155 -0.060748 2.007254 0.997827 28.623119 79.922279 0.660050 0.391085 -1.092266 0.029924 -0.011609 0.071277 0.078170 0.090980 0.030871 -0.020665 -0.045179 0.224605 -0.137637 0.056022 0.081615 13.588976 11.098883 8.997407 1.481635 21.438985 0.604312 8.229060 -0.006609 352 N 14.260226 3.986323 9.557738 -0.211990 35.648147 0.54332083E+03 0.13350939E+05 9.224425 7.700310 -0.244816 1.951159 0.997358 28.379186 80.330761 0.609059 0.409252 -1.081208 -0.059614 0.036810 0.092888 0.116349 0.034089 0.028277 0.013813 0.020690 -0.085576 -0.040785 -0.019884 0.060669 10.101186 12.656659 1.233323 -2.027847 6.995699 2.021327 10.651202 0.043025 353 N 12.061446 5.209747 12.934864 -0.372380 41.311803 0.46533381E+03 0.11062995E+05 10.205240 7.039121 -0.278929 1.939406 0.996605 28.847350 81.827744 0.645200 0.399304 -1.081697 -0.027109 -0.070524 -0.022729 0.078899 0.067475 -0.051265 0.079355 -0.016302 0.000111 -0.132180 0.045095 0.087085 13.171366 14.698494 0.983095 -9.485736 7.298834 -0.252770 17.516769 -0.005954 354 N 8.942211 3.762029 15.325611 -0.226123 37.817409 0.56814976E+03 0.14140539E+05 9.636198 7.882935 -0.273090 1.926857 0.998470 29.204068 83.632048 0.600010 0.410152 -1.078884 0.090577 0.057399 -0.064759 0.125270 -0.019403 -0.002546 0.037645 -0.040801 -0.006339 -0.036343 -0.016886 0.053229 10.763914 11.037021 0.401572 -4.563033 9.999947 1.699871 11.254775 0.022114 355 N 6.211174 13.296750 10.161109 -0.213142 35.949668 0.54456436E+03 0.13390906E+05 9.246300 7.678955 -0.159545 1.971065 0.998218 28.594256 81.002763 0.613422 0.406056 -1.083187 -0.044088 0.110839 0.022382 0.121367 -0.000422 0.026490 -0.001357 0.052169 0.134985 -0.048602 -0.009329 0.057930 10.182761 9.379732 -3.151590 1.382916 9.034328 1.846366 12.134222 0.032286 356 N 1.740827 2.377181 9.263923 -0.224461 39.002879 0.56250972E+03 0.13992195E+05 9.899231 7.880811 -0.272865 1.927271 0.998099 29.338147 84.521822 0.594713 0.414041 -1.074272 0.086801 -0.062465 0.072298 0.129086 -0.005998 -0.045884 -0.009223 0.043385 0.080205 -0.043107 -0.021334 0.064441 11.207822 12.605139 -3.998026 -0.630657 8.826936 -2.737216 12.191393 0.030658 357 N 4.365716 16.862861 11.395832 -0.389061 43.081701 0.47013234E+03 0.11155200E+05 10.397399 7.002151 -0.060790 2.007246 0.997827 28.622970 79.921968 0.660047 0.391088 -1.092264 -0.029921 -0.011609 -0.071278 0.078171 -0.090981 0.030881 0.020667 -0.045192 0.224590 -0.137639 0.056025 0.081614 13.588917 11.098838 -8.997353 1.481609 21.438885 -0.604283 8.229027 -0.006631 358 N 8.485774 12.482323 7.931262 -0.211988 35.647949 0.54331834E+03 0.13350863E+05 9.224387 7.700292 -0.244807 1.951161 0.997358 28.379109 80.330501 0.609060 0.409252 -1.081208 0.059616 0.036809 -0.092889 0.116350 -0.034084 0.028283 -0.013805 0.020682 -0.085582 -0.040792 -0.019873 0.060665 10.101127 12.656601 -1.233326 -2.027795 6.995682 -2.021306 10.651099 0.042985 359 N 10.684554 13.705747 4.554136 -0.372382 41.311660 0.46533209E+03 0.11062908E+05 10.205224 7.039118 -0.278827 1.939443 0.996605 28.846842 81.825279 0.645201 0.399305 -1.081699 0.027107 -0.070523 0.022727 0.078898 -0.067485 -0.051253 -0.079364 -0.016296 0.000128 -0.132186 0.045086 0.087099 13.171342 14.698491 -0.983021 -9.485777 7.298753 0.252808 17.516782 -0.005953 360 N 13.803789 12.258029 2.163389 -0.226127 37.817328 0.56814912E+03 0.14140530E+05 9.636217 7.882959 -0.273101 1.926854 0.998470 29.204048 83.632225 0.600006 0.410154 -1.078881 -0.090575 0.057397 0.064756 0.125266 0.019409 -0.002540 -0.037641 -0.040800 -0.006339 -0.036348 -0.016878 0.053226 10.763923 11.037010 -0.401558 -4.563017 9.999985 -1.699888 11.254774 0.022104 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 20.300318 The total net atomic charge of the unit cell is -0.000008 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 20196 The rms potential error without charges in kcal/mol is= 5.12035 The rms potential error with partial charges in kcal/mol is= 1.19675 The RRMSE value at monopole order= 0.23372 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.21002 The RRMSE value at monopole order with cloud penetration is= 0.23632 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.60951 The RRMSE value at dipole order= 0.11904 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.62178 The RRMSE value at dipole order with cloud penetration= 0.12143 ****************************************************** 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.