286 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.653000 0.000000 0.000000 }, { -0.227810 16.077486 0.000000 }, { -0.227810 -6.111126 14.870767 }] Cu 0.813156 -1.093267 10.676616 0.865081 Cu 6.489304 10.980073 5.070039 0.954643 Cu 6.557724 -0.324462 11.823747 0.865495 Cu 0.881576 9.450436 2.787674 0.956200 Cu 14.384224 11.059627 4.194151 0.865668 Cu 8.708076 -1.013713 9.800728 0.956144 Cu 8.639656 10.290822 3.047020 0.866476 Cu 14.315804 0.515924 12.083093 0.955316 Cu 3.685440 11.003172 3.400796 1.039712 Cu 11.511940 -1.036812 11.469971 1.040229 H 2.426023 1.944642 1.371085 0.103161 H 1.377126 -3.316755 14.232811 0.148454 H 0.765764 6.254159 1.271451 0.146589 H 1.761040 5.389423 3.195728 0.104526 H 11.742933 10.076720 10.568654 0.101959 H 13.250129 -4.068326 10.654905 0.147196 H 0.632622 9.681167 11.269067 0.122683 H 14.927334 7.820370 11.164972 0.092464 H 11.986374 3.772453 6.833117 0.091442 H 13.087878 3.044215 8.749959 0.130176 H 13.753483 -0.519408 6.901523 0.136914 H 12.541240 0.295254 5.056061 0.105256 H 4.903722 4.303475 10.681672 0.102996 H 3.852964 2.243153 10.898785 0.135443 H 0.281134 4.168050 10.858634 0.133541 H 1.429653 6.160790 10.579064 0.093648 H 0.451610 -1.962664 7.866636 0.096626 H 1.344111 12.934694 6.235313 0.136335 H 4.935130 -2.865609 8.448083 0.131804 H 3.718499 -1.708084 10.060074 0.100732 H 4.944857 9.437351 12.550927 0.103307 H 5.993754 -4.458900 12.528621 0.148559 H 6.605116 11.167575 8.602739 0.146864 H 5.609840 9.059037 8.671144 0.104782 H 11.280947 4.021160 1.533176 0.101961 H 9.773751 -1.435214 14.583761 0.147198 H 6.738258 3.222965 1.632810 0.122762 H 8.096546 2.611951 3.393509 0.092560 H 11.037506 5.080039 8.784162 0.091635 H 9.936002 3.030262 8.729140 0.130268 H 9.270397 3.385412 12.727889 0.136977 H 10.482640 5.402017 12.675842 0.105330 H 2.467158 1.722188 6.830143 0.103228 H 3.517916 0.738232 8.653299 0.135632 H 7.089746 1.507032 6.888139 0.133549 H 5.941227 2.523068 5.151234 0.093777 H 6.919270 1.944149 13.695976 0.096519 H 6.026769 9.115584 0.536835 0.136403 H 2.435750 1.063130 14.310139 0.132118 H 3.652381 0.012110 12.626768 0.100885 H 12.771357 8.021718 13.499682 0.103342 H 13.820254 13.283115 0.637956 0.148565 H 14.431616 3.712201 13.599316 0.146881 H 13.436340 4.576937 11.675039 0.104802 H 3.454447 -0.110360 4.302113 0.101958 H 1.947251 14.034686 4.215862 0.147189 H 14.564758 0.285193 3.601700 0.122743 H 0.270046 2.145990 3.705795 0.092558 H 3.211006 6.193907 8.037650 0.091648 H 2.109502 6.922145 6.120808 0.130254 H 1.443897 10.485768 7.969244 0.137023 H 2.656140 9.671106 9.814706 0.105383 H 10.293658 5.662885 4.189095 0.103235 H 11.344416 7.723207 3.971982 0.135584 H 14.916246 5.798310 4.012133 0.133588 H 13.767727 3.805570 4.291703 0.093821 H 14.745770 11.929024 7.004131 0.096598 H 13.853269 -2.968334 8.635454 0.136522 H 10.262250 12.831969 6.422684 0.132127 H 11.478881 11.674444 4.810693 0.100819 H 10.252523 0.529009 2.319840 0.103181 H 9.203626 14.425260 2.342146 0.148463 H 8.592264 -1.201215 6.268028 0.146648 H 9.587540 0.907323 6.199623 0.104578 H 3.916433 5.945200 13.337591 0.102024 H 5.423629 11.401574 0.287006 0.147220 H 8.459122 6.743395 13.237957 0.122708 H 7.100834 7.354409 11.477258 0.092523 H 4.159874 4.886321 6.086605 0.091461 H 5.261378 6.936098 6.141627 0.130164 H 5.926983 6.580948 2.142878 0.136881 H 4.714740 4.564343 2.194925 0.105267 H 12.730222 8.244172 8.040624 0.103043 H 11.679464 9.228128 6.217468 0.135439 H 8.107634 8.459328 7.982628 0.133590 H 9.256153 7.443292 9.719533 0.093668 H 8.278110 8.022211 1.174791 0.096779 H 9.170611 0.850776 14.333932 0.136492 H 12.761630 8.903230 0.560628 0.131942 H 11.544999 9.954250 2.243999 0.100864 Rh 3.148806 2.878963 4.124407 0.543499 Rh 4.222074 7.245823 10.640182 0.543306 Rh 12.048574 7.087397 10.746360 0.543337 Rh 10.975306 2.720537 4.230585 0.543462 C 2.129065 2.845564 1.338369 0.068936 C 1.623051 3.340339 0.138298 -0.118869 C 1.145311 4.642653 0.095173 0.045763 C 1.149315 5.386652 1.258067 -0.132488 C 1.717925 4.853553 2.410551 0.058776 C 0.429343 -0.896677 13.684080 0.588087 C 12.681947 10.003649 10.699517 0.059054 C 13.434670 11.158747 10.748590 -0.130695 C 14.811239 11.055026 10.934475 0.042548 C -0.298337 9.782537 11.108463 -0.146124 C 14.541957 8.678342 11.048980 0.057444 C 0.311229 -3.813433 10.934475 0.549557 C 12.320763 2.881177 6.865833 0.061547 C 12.974097 2.455638 8.010882 -0.133524 C 13.464314 1.145445 8.061443 0.052600 C 13.360313 0.344207 6.928290 -0.135089 C 12.656540 0.849326 5.820418 0.065012 C 14.067484 0.631528 9.343303 0.581259 C 3.956123 4.274273 10.729258 0.073680 C 3.335419 3.038414 10.857147 -0.144605 C 1.966800 2.977151 10.924065 0.040097 C 1.231909 4.174067 10.824431 -0.130904 C 1.922671 5.355168 10.677211 0.058257 C 1.205053 1.699286 11.161998 0.588832 C 1.372097 -2.159917 7.994524 0.078714 C 2.035096 -2.860721 7.016028 -0.156838 C 3.127700 12.927128 7.169197 0.033630 C 4.008837 -2.700511 8.320194 -0.155768 C 3.272816 -2.005011 9.276384 0.104882 C 3.901256 12.110604 6.147575 0.579703 C 5.241815 9.810056 11.730061 0.069280 C 5.747829 11.108120 11.728574 -0.118561 C 6.225569 11.643024 10.540400 0.045579 C 6.221565 10.850210 9.410221 -0.132293 C 5.652955 9.581594 9.465243 0.059234 C 6.941537 -3.031472 10.498762 0.588099 C 10.341933 3.872344 1.551021 0.059090 C 9.589210 4.266012 0.463968 -0.130760 C 8.212641 4.054654 0.489248 0.042461 C 7.669217 3.410047 1.600095 -0.145882 C 8.481923 3.045356 2.644022 0.057760 C 7.059651 -1.596915 14.241734 0.549556 C 10.703117 4.711001 9.596106 0.062265 C 10.049783 3.490146 9.554468 -0.133252 C 9.559566 2.945370 10.747103 0.052507 C 9.663567 3.688918 11.918920 -0.134814 C 10.367340 4.905635 11.872820 0.065243 C 8.956396 1.564380 10.735207 0.580989 C 3.414757 1.667073 6.839066 0.073986 C 4.035461 1.079028 7.933554 -0.144131 C 5.404080 0.993846 7.964783 0.039861 C 6.138971 1.540955 6.895575 -0.130838 C 5.448209 2.126067 5.859082 0.058725 C 6.165827 0.288049 9.056297 0.589023 C 5.998783 1.750882 13.829813 0.078389 C 5.563594 8.500684 -0.020819 -0.156535 C 4.243180 8.248919 0.188859 0.033739 C 3.362043 1.244174 14.206044 -0.155204 C 4.098064 0.624115 13.199293 0.105107 C 3.469624 8.883496 1.332421 0.579993 C 13.068315 7.120796 13.532398 0.069316 C 13.574329 6.626021 14.732469 -0.118586 C 14.052069 5.323707 14.775594 0.045496 C 14.048065 4.579708 13.612700 -0.132282 C 13.479455 5.112807 12.460216 0.059279 C 14.768037 10.863037 1.186687 0.588119 C 2.515433 -0.037289 4.171250 0.059165 C 1.762710 -1.192387 4.122177 -0.130711 C 0.386141 -1.088666 3.936292 0.042426 C 15.495717 0.183823 3.762304 -0.145869 C 0.655423 1.288018 3.821787 0.057774 C 14.886151 13.779793 3.936292 0.549607 C 2.876617 7.085183 8.004934 0.062278 C 2.223283 7.510722 6.859885 -0.133282 C 1.733066 8.820915 6.809324 0.052427 C 1.837067 9.622153 7.942477 -0.134710 C 2.540840 9.117034 9.050349 0.065342 C 1.129896 9.334832 5.527464 0.581026 C 11.241257 5.692087 4.141509 0.073980 C 11.861961 6.927946 4.013620 -0.144211 C 13.230580 6.989209 3.946702 0.039834 C 13.965471 5.792293 4.046336 -0.130771 C 13.274709 4.611192 4.193556 0.058771 C 13.992327 8.267074 3.708769 0.589028 C 13.825283 12.126277 6.876243 0.078512 C 13.390094 -3.250405 7.854739 -0.156386 C 12.069680 -2.960768 7.701570 0.033798 C 11.188543 12.666871 6.550573 -0.155250 C 11.924564 11.971371 5.594383 0.104994 C 11.296124 -2.144244 8.723192 0.579963 C 9.955565 0.156304 3.140706 0.068981 C 9.449551 -1.141760 3.142193 -0.118933 C 8.971811 -1.676664 4.330367 0.045714 C 8.975815 -0.883850 5.460546 -0.132363 C 9.544425 0.384766 5.405524 0.058834 C 8.255843 12.997832 4.372005 0.588233 C 4.855447 6.094016 13.319746 0.059229 C 5.608170 5.700348 14.406799 -0.130609 C 6.984739 5.911706 14.381519 0.042420 C 7.528163 6.556313 13.270672 -0.146006 C 6.715457 6.921004 12.226745 0.057585 C 8.137729 11.563275 0.629033 0.549664 C 4.494263 5.255359 5.274661 0.061534 C 5.147597 6.476214 5.316299 -0.133502 C 5.637814 7.020990 4.123664 0.052509 C 5.533813 6.277442 2.951847 -0.135136 C 4.830040 5.060725 2.997947 0.065022 C 6.240984 8.401980 4.135560 0.581444 C 11.782623 8.299287 8.031701 0.073759 C 11.161919 8.887332 6.937213 -0.144612 C 9.793300 8.972514 6.905984 0.040032 C 9.058409 8.425405 7.975192 -0.130784 C 9.749171 7.840293 9.011685 0.058317 C 9.031553 9.678311 5.814470 0.588936 C 9.198597 8.215478 1.040954 0.078863 C 9.861596 7.576802 0.020819 -0.156624 C 10.954200 1.717441 14.681908 0.033873 C 11.835337 8.722186 0.664723 -0.155611 C 11.099316 9.342245 1.671474 0.104920 C 11.727756 1.082864 13.538346 0.579679 N 2.212473 3.589054 2.447728 -0.144362 N 13.219429 8.770780 10.831867 -0.139647 N 12.141370 2.095397 5.808522 -0.143283 N 3.277446 5.420926 10.669775 -0.139643 N 1.981869 -1.733801 9.148496 -0.226070 N 5.158407 9.066566 10.620702 -0.144237 N 9.804451 3.281309 2.641048 -0.139640 N 10.882510 5.390276 10.724797 -0.143032 N 4.093434 2.157940 5.801086 -0.139462 N 5.389011 0.845492 12.997050 -0.226538 N 12.984907 6.377306 12.423039 -0.144189 N 1.977951 1.195580 4.038900 -0.139613 N 3.056010 7.870963 9.062245 -0.142985 N 11.919934 4.545434 4.200992 -0.139414 N 13.215511 11.700161 5.722271 -0.226606 N 10.038973 0.899794 4.250065 -0.144323 N 5.392929 6.685051 12.229719 -0.139534 N 4.314870 4.576084 4.145970 -0.143270 N 11.103946 7.808420 9.069681 -0.139594 N 9.808369 9.120868 1.873717 -0.226128 Cl 4.748289 1.820885 2.809534 -0.412799 Cl 1.559424 3.940690 5.477350 -0.443567 Cl 2.622591 8.059827 12.118634 -0.412993 Cl 5.811456 6.397995 9.143886 -0.443595 Cl 10.449091 8.145475 12.061233 -0.412981 Cl 13.637956 6.025670 9.393417 -0.443457 Cl 12.574789 1.906533 2.752133 -0.412768 Cl 9.385924 3.568365 5.726881 -0.443561 O 15.148597 -0.054385 13.750998 -0.491729 O 1.000386 -1.300264 12.635691 -0.554237 O 15.394830 -2.708585 10.620702 -0.500727 O 1.493746 -3.980279 11.160511 -0.537410 O 13.582731 1.133799 10.390205 -0.539117 O 14.968951 -0.245908 9.271923 -0.578008 O 1.724200 0.643882 10.709926 -0.547606 O 0.135051 1.814168 11.794005 -0.533843 O 5.022938 11.671909 6.471758 -0.531872 O 3.273949 11.956095 5.048625 -0.504213 O 5.495707 11.535238 3.451505 -0.692223 O 7.875283 -2.773208 9.694253 -0.486881 O 6.370494 -2.215176 11.270554 -0.553069 O 7.629050 -0.886735 13.339078 -0.500592 O 5.877134 -1.869404 14.310139 -0.536994 O 9.441149 0.786970 9.872702 -0.533862 O 8.054929 1.296884 11.573918 -0.576313 O 5.646680 0.305026 10.204320 -0.546446 O 7.235829 -0.252855 8.709808 -0.531848 O 2.347942 8.416896 1.614965 -0.534673 O 4.096931 9.841233 1.893049 -0.505229 O 1.875173 11.158510 2.889390 -0.693656 O 0.048783 10.020745 1.119769 -0.486733 O 14.196994 11.266624 2.235076 -0.553114 O -0.197450 12.674945 4.250065 -0.500438 O 13.703634 13.946639 3.710256 -0.537037 O 1.614649 8.832561 4.480562 -0.533678 O 0.228429 10.212268 5.598844 -0.576254 O 13.473180 9.322478 4.160841 -0.546466 O 15.062329 8.152192 3.076762 -0.531763 O 10.174442 -1.705549 8.399009 -0.534593 O 11.923431 -1.989735 9.822142 -0.505091 O 9.701673 -1.568878 11.419262 -0.693993 O 7.322097 12.739568 5.176514 -0.492029 O 8.826886 12.181536 3.600213 -0.554411 O 7.568330 10.853095 1.531689 -0.499952 O 9.320246 11.835764 0.560628 -0.536938 O 5.756231 9.179390 4.998065 -0.539544 O 7.142451 8.669476 3.296849 -0.578501 O 9.550700 9.661334 4.666447 -0.547446 O 7.961551 10.219215 6.160959 -0.533807 O 12.849438 1.549464 13.255802 -0.532114 O 11.100449 0.125127 12.977718 -0.504276 O 13.322207 -1.192150 11.981377 -0.692923 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 Cu 0.813156 -1.093267 10.676616 0.865081 64.692906 0.10454147E+04 0.28491067E+05 13.768392 11.052797 1.194045 2.308366 0.995252 40.461547 99.122755 0.512860 0.438215 -1.128700 -0.018879 -0.002159 0.018136 0.026268 0.107954 0.070038 -0.047034 -0.040861 0.029620 -0.157079 0.051031 0.106049 16.711645 12.028760 1.968752 -1.513836 20.615579 2.868597 17.490596 0.762116 2 Cu 6.489304 10.980073 5.070039 0.954643 57.205937 0.99354603E+03 0.26696363E+05 12.646146 10.750887 1.121646 2.306050 0.996269 38.990683 94.395891 0.522529 0.436246 -1.131614 -0.052431 0.029878 0.074331 0.095744 0.039118 0.096595 -0.045958 -0.144465 0.087696 -0.156620 0.057476 0.099144 14.558222 17.115475 0.234945 1.681708 16.034235 0.580954 10.524956 0.501483 3 Cu 6.557724 -0.324462 11.823747 0.865495 64.665197 0.10448994E+04 0.28472589E+05 13.762678 11.048604 1.192458 2.307934 0.995248 40.457862 99.095505 0.513076 0.438098 -1.128812 0.018616 -0.017772 -0.004547 0.026135 0.024475 0.126455 -0.035585 -0.068630 -0.057661 -0.157382 0.051597 0.105785 16.704000 12.024206 -2.148037 1.245792 15.916638 0.939915 22.171157 0.760740 4 Cu 0.881576 9.450436 2.787674 0.956200 57.126209 0.99221687E+03 0.26650521E+05 12.633930 10.743571 1.105125 2.301125 0.996348 38.963401 94.297977 0.522739 0.436237 -1.131671 0.053398 -0.056782 -0.056166 0.096073 0.077557 0.074453 -0.044017 -0.153394 0.062045 -0.160127 0.058414 0.101713 14.541509 17.099675 1.464019 0.847073 10.902195 -1.517716 15.622658 0.286513 5 Cu 14.384224 11.059627 4.194151 0.865668 64.657203 0.10447329E+04 0.28466559E+05 13.760817 11.047107 1.193028 2.308120 0.995252 40.456611 99.085757 0.513161 0.438049 -1.128857 0.018602 0.002553 -0.018143 0.026110 0.107640 0.070730 -0.047524 -0.039657 0.029413 -0.157399 0.051645 0.105754 16.701731 12.022413 1.968544 -1.513038 20.603710 2.866715 17.479069 0.760109 6 Cu 8.708076 -1.013713 9.800728 0.956144 57.128832 0.99225119E+03 0.26652141E+05 12.635265 10.744498 1.104598 2.300971 0.996343 38.962361 94.302098 0.522653 0.436297 -1.131613 0.053353 -0.030334 -0.073844 0.096019 0.039491 0.100125 -0.047353 -0.145363 0.086238 -0.160267 0.058563 0.101703 14.543248 17.101544 0.227096 1.676493 16.009963 0.580544 10.518236 0.292859 7 Cu 8.639656 10.290822 3.047020 0.866476 64.581166 0.10433017E+04 0.28415846E+05 13.746650 11.036738 1.199014 2.310161 0.995281 40.439724 99.001526 0.513633 0.437827 -1.129079 -0.018799 0.017574 0.004943 0.026205 0.024089 0.126089 -0.035477 -0.068399 -0.055897 -0.156715 0.051014 0.105701 16.683646 12.009811 -2.144107 1.244024 15.899947 0.939370 22.141179 0.762758 8 Cu 14.315804 0.515924 12.083093 0.955316 57.174095 0.99285961E+03 0.26672772E+05 12.640774 10.746593 1.119136 2.305452 0.996276 38.979054 94.352416 0.522686 0.436199 -1.131667 -0.052354 0.057067 0.055716 0.095404 0.074634 0.072915 -0.042709 -0.152245 0.062986 -0.156625 0.057396 0.099229 14.551850 17.107780 1.464995 0.855419 10.908131 -1.522933 15.639639 0.482622 9 Cu 3.685440 11.003172 3.400796 1.039712 49.164962 0.75705482E+03 0.19102519E+05 11.504368 9.410564 1.133918 2.307364 0.999515 38.131458 90.961672 0.553360 0.438667 -1.124302 0.000347 0.049184 -0.032877 0.059161 -0.032451 -0.045330 0.064412 0.102441 -0.000271 -0.094940 -0.008388 0.103328 13.333455 15.756599 -0.036482 -0.053615 9.999088 5.165938 14.244677 -0.064489 10 Cu 11.511940 -1.036812 11.469971 1.040229 49.136116 0.75651082E+03 0.19084887E+05 11.498639 9.406107 1.134776 2.307723 0.999516 38.123476 90.925933 0.553599 0.438567 -1.124394 0.000361 -0.049162 0.033084 0.059258 -0.029762 -0.047247 0.063709 0.103770 0.003934 -0.094794 -0.008557 0.103351 13.326588 15.748629 -0.035837 -0.054005 9.993816 5.162696 14.237318 -0.067236 11 H 2.426023 1.944642 1.371085 0.103161 1.337016 0.10262131E+02 0.10660941E+03 1.965689 1.844642 -1.213270 2.297383 0.995459 3.653349 10.327615 0.474166 1.243420 -0.718117 0.013681 -0.050917 -0.008319 0.053375 -0.001619 0.002313 0.009783 -0.041844 0.010590 -0.023046 -0.000822 0.023868 1.992784 1.629758 -0.306431 0.071007 2.619105 -0.188342 1.729489 0.000100 12 H 1.377126 -3.316755 14.232811 0.148454 0.978694 0.68708561E+01 0.64501628E+02 1.593081 1.506580 -0.939899 2.456865 0.998899 3.144170 8.421195 0.526673 1.238811 -0.719515 0.000901 -0.022564 -0.035833 0.042355 -0.005902 0.005404 0.006186 -0.014601 0.007100 -0.013875 0.003011 0.010864 1.621866 1.250566 0.016967 0.094072 1.568156 0.373363 2.046876 0.000121 13 H 0.765764 6.254159 1.271451 0.146589 0.962435 0.69428986E+01 0.66821802E+02 1.704211 1.614372 -1.306703 2.284314 0.994101 3.584418 10.455168 0.452097 1.407659 -0.681525 -0.019104 0.039045 -0.000365 0.043469 -0.011990 0.003464 0.001163 -0.018802 0.001845 -0.016319 0.001375 0.014944 1.733348 1.575878 -0.304644 -0.016343 2.098220 0.023288 1.525945 0.000148 14 H 1.761040 5.389423 3.195728 0.104526 1.055188 0.77929972E+01 0.77115554E+02 1.797774 1.696838 -1.258145 2.280532 0.993607 3.847880 11.339486 0.446747 1.385503 -0.684991 0.000575 0.037750 0.037670 0.053333 -0.005751 0.006671 0.013341 -0.026409 -0.003806 -0.019683 -0.002015 0.021697 1.840019 1.552863 -0.005934 0.078645 1.758170 0.406573 2.209023 0.000071 15 H 11.742933 10.076720 10.568654 0.101959 1.273822 0.99062973E+01 0.10281497E+03 1.958113 1.854481 -1.202949 2.302418 0.995461 3.760034 10.900860 0.453311 1.301861 -0.704352 -0.050341 0.015919 -0.006409 0.053185 -0.012470 0.012294 -0.001216 0.004126 -0.056992 -0.023657 -0.000950 0.024608 1.973971 2.654467 0.062609 0.192124 1.721030 -0.015331 1.546418 0.000046 16 H 13.250129 -4.068326 10.654905 0.147196 0.999668 0.71047375E+01 0.68763959E+02 1.746414 1.629904 -1.308448 2.279072 0.994337 3.623346 10.593105 0.451321 1.402192 -0.682292 -0.016049 0.037880 0.001327 0.041161 -0.000904 0.002072 0.002144 -0.000286 -0.034459 -0.012014 0.005349 0.006665 1.799874 1.587791 -0.332821 0.065175 2.395273 -0.155165 1.416558 0.000604 17 H 0.632622 9.681167 11.269067 0.122683 1.165237 0.87731952E+01 0.89096447E+02 1.875161 1.762984 -1.614867 2.104001 0.991555 4.030613 11.889267 0.453976 1.328527 -0.694772 0.034260 -0.002092 0.010369 0.035856 -0.001492 0.002271 -0.002968 0.005869 -0.008155 -0.005245 -0.000493 0.005739 1.902138 2.567878 -0.120097 0.072139 1.672393 -0.016928 1.466142 0.000012 18 H 14.927334 7.820370 11.164972 0.092464 1.186986 0.88417633E+01 0.90294901E+02 1.939771 1.801763 -1.436050 2.187771 0.991983 4.055133 12.138065 0.435606 1.376853 -0.686099 0.027053 -0.041209 0.007944 0.049932 -0.009708 0.004366 -0.005765 -0.004044 -0.045900 -0.016823 -0.002262 0.019085 2.005750 1.816314 -0.346678 0.023642 2.694561 -0.219051 1.506376 0.000165 19 H 11.986374 3.772453 6.833117 0.091442 1.202357 0.91145351E+01 0.93650606E+02 1.945659 1.822579 -1.413798 2.197765 0.991808 4.044160 12.083272 0.436175 1.366688 -0.688396 -0.015123 0.047816 0.003679 0.050286 -0.007507 0.002066 0.004984 -0.031488 -0.007090 -0.016951 -0.002570 0.019522 1.996741 1.655229 -0.408048 0.021740 2.561188 -0.101892 1.773805 0.000074 20 H 13.087878 3.044215 8.749959 0.130176 1.049921 0.77963069E+01 0.76976754E+02 1.771173 1.681535 -1.419467 2.209102 0.992746 3.785373 11.058304 0.456122 1.360048 -0.689781 0.007774 0.019740 0.033167 0.039372 -0.002556 0.008410 0.005379 -0.004356 0.023085 -0.012169 -0.000570 0.012739 1.797649 1.475827 -0.014822 0.111710 1.849878 0.448479 2.067241 0.000126 21 H 13.753483 -0.519408 6.901523 0.136914 0.937487 0.67774926E+01 0.64775666E+02 1.666828 1.587848 -1.145335 2.349449 0.995951 3.597052 10.422720 0.459392 1.395019 -0.683719 0.019545 -0.032935 -0.001505 0.038327 -0.010378 0.002051 0.005474 -0.010415 0.008091 -0.014259 0.002443 0.011816 1.703498 1.528538 -0.361694 0.017773 2.172345 -0.010697 1.409610 0.000060 22 H 12.541240 0.295254 5.056061 0.105256 1.089549 0.82848086E+01 0.83419527E+02 1.847052 1.757782 -1.460241 2.186562 0.991820 3.976970 11.902786 0.434953 1.398552 -0.681968 -0.003231 -0.036137 -0.037602 0.052252 -0.001827 0.007577 0.010028 -0.021407 -0.000570 -0.016251 -0.000696 0.016947 1.868491 1.640669 0.007657 0.115723 1.842659 0.423167 2.122146 0.000058 23 H 4.903722 4.303475 10.681672 0.102996 1.184598 0.91396830E+01 0.93366347E+02 1.890705 1.799953 -1.232058 2.290645 0.995235 3.787236 11.046427 0.451050 1.329298 -0.697696 0.050869 -0.007300 -0.001501 0.051412 -0.011134 0.005460 0.000312 0.011137 -0.061553 -0.021482 -0.001689 0.023171 1.910800 2.574261 0.104900 -0.008831 1.657195 -0.014335 1.500943 0.000084 24 H 3.852964 2.243153 10.898785 0.135443 0.937196 0.67579651E+01 0.64985277E+02 1.703762 1.613139 -1.404196 2.225446 0.992667 3.805068 11.309010 0.441111 1.443972 -0.673230 0.020854 -0.032724 0.000005 0.038804 -0.000447 0.000121 -0.001304 0.003045 -0.049011 -0.016411 0.006652 0.009759 1.740974 1.682616 -0.406063 0.024618 2.096519 -0.043749 1.443788 0.000237 25 H 0.281134 4.168050 10.858634 0.133541 1.020736 0.73681583E+01 0.71708472E+02 1.741205 1.636846 -1.343511 2.251497 0.993591 3.678486 10.658735 0.461537 1.363604 -0.689532 -0.038798 -0.003424 0.002098 0.039005 0.004084 0.000023 0.002664 0.009846 -0.039138 -0.013535 0.000582 0.012953 1.780964 2.455207 0.031305 -0.119907 1.527159 -0.021446 1.360527 0.000027 26 H 1.429653 6.160790 10.579064 0.093648 1.168109 0.86796089E+01 0.88330454E+02 1.925329 1.789915 -1.445533 2.182548 0.991833 4.073507 12.217288 0.434810 1.384191 -0.684406 -0.032298 0.038757 -0.006197 0.050829 -0.010108 -0.000232 -0.008017 0.003566 -0.049629 -0.019460 0.000196 0.019264 1.985314 1.905727 -0.466206 0.032213 2.555353 -0.195156 1.494861 0.000124 27 H 0.451610 -1.962664 7.866636 0.096626 1.095396 0.78699422E+01 0.77997409E+02 1.835520 1.697336 -1.270178 2.267600 0.993803 3.891143 11.441750 0.450197 1.372762 -0.687201 -0.046530 0.008207 -0.008842 0.048069 -0.002638 0.006784 0.003529 0.020905 0.006664 -0.013260 -0.000191 0.013451 1.916799 2.661831 -0.254740 0.050712 1.578859 0.056915 1.509708 0.000349 28 H 1.344111 12.934694 6.235313 0.136335 0.913640 0.65506465E+01 0.62734465E+02 1.694620 1.603102 -1.525615 2.165489 0.992152 3.903336 11.718051 0.434725 1.471192 -0.667621 -0.015473 -0.015257 -0.031964 0.038651 -0.002023 0.002793 0.007927 0.007462 0.006305 -0.010760 0.003115 0.007646 1.731249 1.689435 0.089229 0.324145 1.502761 0.188900 2.001550 0.000359 29 H 4.935130 -2.865609 8.448083 0.131804 0.989553 0.72119310E+01 0.70099230E+02 1.734266 1.642665 -1.291584 2.277685 0.993654 3.713354 10.897643 0.449125 1.403064 -0.681836 0.039631 -0.004221 0.002800 0.039953 0.000695 0.002349 0.004538 0.027822 -0.004985 -0.014664 -0.000472 0.015136 1.776243 2.327388 -0.207062 0.192125 1.510968 0.038672 1.490373 0.000366 30 H 3.718499 -1.708084 10.060074 0.100732 1.102794 0.79792749E+01 0.79006437E+02 1.823845 1.696458 -1.154483 2.334635 0.994643 3.700803 10.721992 0.457355 1.352552 -0.692790 0.023752 0.013039 0.043357 0.051127 -0.003803 0.006349 0.010622 0.010188 0.031286 -0.016976 0.000807 0.016168 1.891388 1.825714 0.193201 0.416385 1.669031 0.373732 2.179419 0.000499 31 H 4.944857 9.437351 12.550927 0.103307 1.336081 0.10253244E+02 0.10649415E+03 1.964839 1.843903 -1.212954 2.297661 0.995468 3.651706 10.321901 0.474237 1.243501 -0.718104 -0.013690 -0.011694 0.050274 0.053401 0.002743 -0.000621 0.001447 -0.021607 0.071358 -0.023053 -0.000822 0.023875 1.991889 1.629108 0.181993 -0.256283 1.989483 -0.446371 2.357076 0.000054 32 H 5.993754 -4.458900 12.528621 0.148559 0.978085 0.68650897E+01 0.64431260E+02 1.592176 1.505759 -0.938915 2.457394 0.998909 3.142557 8.414659 0.526939 1.238499 -0.719591 -0.000952 0.024541 0.034535 0.042377 0.007220 -0.003410 0.003072 -0.007050 0.029765 -0.013856 0.002996 0.010860 1.620932 1.249938 0.080472 0.051404 1.714142 0.433456 1.898715 0.000152 33 H 6.605116 11.167575 8.602739 0.146864 0.960995 0.69297719E+01 0.66664531E+02 1.702727 1.613032 -1.305110 2.285344 0.994134 3.580668 10.442122 0.452201 1.407987 -0.681479 0.019160 0.015144 -0.036039 0.043535 0.007842 -0.009751 -0.002182 -0.010744 0.025895 -0.016336 0.001391 0.014945 1.731812 1.574566 0.100524 -0.287685 1.590842 -0.184454 2.030027 0.000059 34 H 5.609840 9.059037 8.671144 0.104782 1.054115 0.77832027E+01 0.76996045E+02 1.796767 1.695948 -1.258044 2.280810 0.993606 3.845662 11.332068 0.446784 1.385792 -0.684941 -0.000535 -0.020524 -0.049282 0.053388 0.008350 -0.002781 0.004202 -0.004096 0.063073 -0.019674 -0.002018 0.021692 1.838946 1.552043 0.074886 0.024345 1.856834 0.447197 2.107961 -0.000008 35 H 11.280947 4.021160 1.533176 0.101961 1.274343 0.99114552E+01 0.10288319E+03 1.958721 1.855015 -1.203517 2.302123 0.995454 3.760948 10.904740 0.453221 1.301933 -0.704334 0.050341 0.011963 -0.012280 0.053181 0.016122 -0.006846 -0.010161 0.025893 0.008272 -0.023670 -0.000938 0.024608 1.974598 2.655402 0.154018 0.130926 1.582883 -0.072346 1.685509 -0.000006 36 H 9.773751 -1.435214 14.583761 0.147198 0.998206 0.70907165E+01 0.68582527E+02 1.743616 1.627465 -1.305243 2.280643 0.994368 3.618012 10.568023 0.452083 1.400762 -0.682584 0.016047 0.013123 -0.035591 0.041187 0.002225 -0.000086 -0.004447 0.016010 0.015086 -0.011962 0.005291 0.006670 1.796900 1.585312 0.186317 -0.282400 1.664440 -0.453275 2.140949 0.000633 37 H 6.738258 3.222965 1.632810 0.122762 1.164911 0.87701886E+01 0.89058562E+02 1.874857 1.762724 -1.614576 2.104194 0.991556 4.029815 11.886545 0.453992 1.328590 -0.694762 -0.034277 -0.010361 -0.001977 0.035863 0.002656 -0.000500 -0.002518 0.004766 -0.011515 -0.005260 -0.000473 0.005733 1.901817 2.567402 0.112317 -0.083619 1.507632 -0.084512 1.630418 0.000005 38 H 8.096546 2.611951 3.393509 0.092560 1.186531 0.88376255E+01 0.90242280E+02 1.939317 1.801379 -1.435837 2.187943 0.991988 4.054143 12.134491 0.435638 1.376912 -0.686090 -0.027039 -0.023025 0.035107 0.049937 0.007726 -0.007322 -0.012872 0.013232 0.006019 -0.016805 -0.002275 0.019080 2.005259 1.815885 0.153578 -0.311555 1.831668 -0.573287 2.368225 0.000144 39 H 11.037506 5.080039 8.784162 0.091635 1.201172 0.91033134E+01 0.93506858E+02 1.944492 1.821557 -1.413200 2.198234 0.991817 4.041585 12.073892 0.436259 1.366839 -0.688375 0.015145 0.014799 -0.045654 0.050326 0.004746 -0.006164 -0.003265 -0.011476 0.052919 -0.016936 -0.002593 0.019529 1.995504 1.654306 0.175004 -0.368857 1.957952 -0.348942 2.374253 0.000061 40 H 9.936002 3.030262 8.729140 0.130268 1.048988 0.77875926E+01 0.76870445E+02 1.770356 1.680792 -1.417850 2.210035 0.992763 3.783105 11.050798 0.456135 1.360367 -0.689730 -0.007693 -0.023179 -0.030908 0.039392 0.008735 0.000834 0.007117 -0.008770 0.010232 -0.012159 -0.000608 0.012767 1.796805 1.475199 0.108851 0.028738 1.719648 0.395086 2.195568 0.000095 41 H 9.270397 3.385412 12.727889 0.136977 0.937084 0.67737355E+01 0.64730871E+02 1.666405 1.587456 -1.144782 2.349804 0.995957 3.595941 10.418832 0.459427 1.395103 -0.683708 -0.019584 -0.011086 0.031076 0.038369 0.005872 -0.008818 0.003482 -0.005535 0.022566 -0.014266 0.002463 0.011803 1.703060 1.528166 0.153867 -0.327690 1.526948 -0.275680 2.054066 0.000054 42 H 10.482640 5.402017 12.675842 0.105330 1.089485 0.82842999E+01 0.83413844E+02 1.847038 1.757776 -1.460653 2.186412 0.991821 3.976832 11.902668 0.434932 1.398628 -0.681953 0.003231 0.021074 0.047709 0.052256 0.007712 0.001198 0.003276 -0.004942 0.048784 -0.016258 -0.000693 0.016951 1.868463 1.640636 0.104112 0.051037 1.784172 0.399127 2.180582 0.000017 43 H 2.467158 1.722188 6.830143 0.103228 1.183451 0.91286845E+01 0.93227440E+02 1.889687 1.799039 -1.231292 2.291216 0.995240 3.784997 11.038911 0.451093 1.329549 -0.697652 -0.050907 -0.001381 0.007327 0.051450 0.009266 -0.008210 -0.008622 0.032934 0.003761 -0.021467 -0.001689 0.023156 1.909749 2.572684 -0.047989 0.093563 1.532854 -0.065065 1.623707 0.000057 44 H 3.517916 0.738232 8.653299 0.135632 0.936564 0.67522036E+01 0.64916867E+02 1.703127 1.612559 -1.404191 2.225606 0.992674 3.803464 11.303586 0.441141 1.444165 -0.673199 -0.020923 -0.012428 0.030280 0.038847 0.000291 -0.000327 -0.009006 0.021759 0.007228 -0.016398 0.006664 0.009734 1.740318 1.681982 0.177028 -0.366055 1.568291 -0.260453 1.970682 0.000228 45 H 7.089746 1.507032 6.888139 0.133549 1.020642 0.73672174E+01 0.71696897E+02 1.741110 1.636754 -1.343317 2.251626 0.993592 3.678058 10.657253 0.461546 1.363624 -0.689531 0.038804 -0.003263 0.002295 0.039008 -0.001559 0.003800 -0.003292 0.024196 0.004033 -0.013521 0.000570 0.012950 1.780868 2.455101 -0.122820 -0.016636 1.399604 -0.073809 1.487900 0.000067 46 H 5.941227 2.523068 5.151234 0.093777 1.167541 0.86744502E+01 0.88265145E+02 1.924767 1.789438 -1.445335 2.182742 0.991839 4.072197 12.212613 0.434847 1.384276 -0.684393 0.032288 0.020498 -0.033505 0.050845 0.003627 -0.009445 -0.013804 0.017592 -0.007454 -0.019458 0.000192 0.019266 1.984709 1.905150 0.206907 -0.418788 1.784805 -0.511377 2.264170 0.000108 47 H 6.919270 1.944149 13.695976 0.096519 1.095502 0.78709090E+01 0.78008033E+02 1.835519 1.697349 -1.269483 2.267868 0.993802 3.891228 11.441428 0.450239 1.372615 -0.687231 0.046524 0.011333 -0.004198 0.048068 0.007290 0.000108 0.007340 0.011602 -0.021198 -0.013251 -0.000190 0.013441 1.916789 2.661785 0.143715 -0.216334 1.479688 0.016165 1.608894 0.000347 48 H 6.026769 9.115584 0.536835 0.136403 0.913735 0.65515681E+01 0.62745807E+02 1.694741 1.603215 -1.525996 2.165296 0.992155 3.903641 11.719390 0.434707 1.471193 -0.667618 0.015423 0.023743 0.026308 0.038649 0.003344 -0.000815 0.008060 0.007124 0.005394 -0.010755 0.003104 0.007651 1.731379 1.689528 0.265907 0.205747 1.796836 0.309699 1.707771 0.000246 49 H 2.435750 1.063130 14.310139 0.132118 0.988408 0.72016100E+01 0.69975988E+02 1.733201 1.641710 -1.291463 2.277988 0.993662 3.711022 10.890100 0.449151 1.403442 -0.681770 -0.039670 -0.004224 0.002831 0.039994 0.001928 0.001542 0.007218 0.021218 -0.024646 -0.014628 -0.000489 0.015117 1.775130 2.325795 0.256191 -0.118363 1.465323 0.020229 1.534272 0.000347 50 H 3.652381 0.012110 12.626768 0.100885 1.102671 0.79781327E+01 0.78993238E+02 1.823786 1.696392 -1.155024 2.334439 0.994644 3.700559 10.721572 0.457336 1.352640 -0.692770 -0.023858 -0.035121 -0.028534 0.051155 0.007291 -0.001124 0.014849 -0.000073 0.000439 -0.016980 0.000828 0.016152 1.891338 1.825680 0.311729 0.336999 1.842844 0.445178 2.005489 0.000477 51 H 12.771357 8.021718 13.499682 0.103342 1.335899 0.10251525E+02 0.10647214E+03 1.964699 1.843780 -1.212907 2.297723 0.995468 3.651386 10.320894 0.474239 1.243543 -0.718096 -0.013669 0.050964 0.008280 0.053410 -0.001618 0.002311 0.009774 -0.041875 0.010545 -0.023054 -0.000824 0.023877 1.991746 1.629004 -0.306190 0.070909 2.617628 -0.188132 1.728607 0.000104 52 H 13.820254 13.283115 0.637956 0.148565 0.978062 0.68648952E+01 0.64428989E+02 1.592154 1.505738 -0.938878 2.457417 0.998909 3.142522 8.414541 0.526941 1.238501 -0.719590 -0.000933 0.022627 0.035820 0.042378 -0.005898 0.005383 0.006173 -0.014620 0.007095 -0.013858 0.002998 0.010860 1.620908 1.249923 0.016957 0.093967 1.567242 0.373086 2.045559 0.000156 53 H 14.431616 3.712201 13.599316 0.146881 0.960960 0.69295023E+01 0.66661805E+02 1.702743 1.613046 -1.305184 2.285325 0.994134 3.580664 10.442364 0.452177 1.408065 -0.681464 0.019177 -0.039090 0.000295 0.043542 -0.011995 0.003552 0.001110 -0.018759 0.001847 -0.016333 0.001392 0.014941 1.731828 1.574577 -0.304306 -0.016372 2.096299 0.023257 1.524608 0.000071 54 H 13.436340 4.576937 11.675039 0.104802 1.054075 0.77828477E+01 0.76991854E+02 1.796742 1.695926 -1.258099 2.280799 0.993605 3.845583 11.331881 0.446780 1.385819 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0.89063375E+02 1.874860 1.762726 -1.614552 2.104190 0.991556 4.029857 11.886464 0.454010 1.328529 -0.694774 -0.034275 0.002111 -0.010335 0.035861 -0.001471 0.002267 -0.002980 0.005877 -0.008176 -0.005263 -0.000469 0.005732 1.901820 2.567413 -0.120034 0.072103 1.672101 -0.016923 1.465947 0.000019 58 H 0.270046 2.145990 3.705795 0.092558 1.186577 0.88380684E+01 0.90248001E+02 1.939369 1.801425 -1.435879 2.187920 0.991988 4.054248 12.134916 0.435632 1.376913 -0.686090 -0.027036 0.041226 -0.007955 0.049938 -0.009713 0.004364 -0.005769 -0.004051 -0.045849 -0.016808 -0.002277 0.019084 2.005313 1.815929 -0.346556 0.023628 2.693892 -0.219003 1.506117 0.000168 59 H 3.211006 6.193907 8.037650 0.091648 1.201054 0.91022320E+01 0.93493065E+02 1.944384 1.821465 -1.413144 2.198279 0.991818 4.041338 12.073020 0.436264 1.366864 -0.688371 0.015150 -0.047858 -0.003661 0.050333 -0.007509 0.002049 0.004963 -0.031501 -0.007161 -0.016938 -0.002594 0.019532 1.995389 1.654222 -0.407655 0.021664 2.559300 -0.101749 1.772645 0.000052 60 H 2.109502 6.922145 6.120808 0.130254 1.049063 0.77883106E+01 0.76879292E+02 1.770434 1.680863 -1.417925 2.209989 0.992761 3.783289 11.051456 0.456129 1.360356 -0.689731 -0.007684 -0.019782 -0.033186 0.039391 -0.002552 0.008397 0.005315 -0.004401 0.023377 -0.012163 -0.000604 0.012767 1.796885 1.475257 -0.014797 0.111610 1.849087 0.448272 2.066311 0.000067 61 H 1.443897 10.485768 7.969244 0.137023 0.936788 0.67710808E+01 0.64699759E+02 1.666149 1.587224 -1.144760 2.349898 0.995959 3.595263 10.416719 0.459422 1.395243 -0.683684 -0.019586 0.032985 0.001576 0.038394 -0.010395 0.002083 0.005476 -0.010369 0.008042 -0.014273 0.002462 0.011811 1.702794 1.527934 -0.361493 0.017751 2.171388 -0.010687 1.409059 0.000046 62 H 2.656140 9.671106 9.814706 0.105383 1.089119 0.82807887E+01 0.83370021E+02 1.846689 1.757458 -1.460582 2.186515 0.991823 3.976020 11.899805 0.434949 1.398715 -0.681939 0.003229 0.036133 0.037633 0.052271 -0.001810 0.007590 0.010028 -0.021380 -0.000549 -0.016249 -0.000692 0.016941 1.868107 1.640340 0.007635 0.115655 1.842318 0.423059 2.121664 0.000013 63 H 10.293658 5.662885 4.189095 0.103235 1.183509 0.91292989E+01 0.93235403E+02 1.889749 1.799099 -1.231421 2.291147 0.995241 3.785143 11.039483 0.451085 1.329548 -0.697651 -0.050907 0.007291 0.001509 0.051449 -0.011118 0.005455 0.000323 0.011176 -0.061533 -0.021475 -0.001686 0.023161 1.909811 2.572765 0.104792 -0.008824 1.656389 -0.014323 1.500278 0.000037 64 H 11.344416 7.723207 3.971982 0.135584 0.936825 0.67545393E+01 0.64944542E+02 1.703376 1.612781 -1.404150 2.225559 0.992672 3.804098 11.305699 0.441136 1.444064 -0.673215 -0.020917 0.032718 0.000027 0.038833 -0.000414 0.000144 -0.001309 0.003037 -0.048975 -0.016400 0.006660 0.009740 1.740579 1.682229 -0.405959 0.024604 2.096024 -0.043729 1.443483 0.000208 65 H 14.916246 5.798310 4.012133 0.133588 1.020544 0.73663652E+01 0.71687121E+02 1.741064 1.636710 -1.343370 2.251633 0.993591 3.677904 10.656983 0.461527 1.363708 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1.694283 1.602803 -1.525944 2.165426 0.992161 3.902458 11.715316 0.434728 1.471335 -0.667596 0.015443 0.015308 0.031975 0.038668 -0.002019 0.002771 0.007930 0.007419 0.006311 -0.010743 0.003099 0.007643 1.730903 1.689075 0.089207 0.324031 1.502489 0.188811 2.001145 0.000289 69 H 10.262250 12.831969 6.422684 0.132127 0.988492 0.72024155E+01 0.69985618E+02 1.733269 1.641777 -1.291519 2.277942 0.993662 3.711221 10.890746 0.449153 1.403399 -0.681776 -0.039667 0.004231 -0.002820 0.039992 0.000693 0.002369 0.004531 0.027766 -0.005003 -0.014633 -0.000484 0.015117 1.775199 2.325880 -0.206875 0.191967 1.510148 0.038632 1.489568 0.000339 70 H 11.478881 11.674444 4.810693 0.100819 1.103226 0.79831507E+01 0.79055314E+02 1.824342 1.696876 -1.155275 2.334219 0.994638 3.701780 10.725935 0.457290 1.352562 -0.692781 -0.023845 -0.013026 -0.043308 0.051126 -0.003818 0.006314 0.010623 0.010223 0.031266 -0.016985 0.000842 0.016143 1.891931 1.826252 0.193300 0.416604 1.669456 0.373899 2.180083 0.000435 71 H 10.252523 0.529009 2.319840 0.103181 1.336978 0.10261765E+02 0.10660457E+03 1.965641 1.844601 -1.213246 2.297398 0.995460 3.653286 10.327359 0.474175 1.243409 -0.718119 0.013677 0.011669 -0.050258 0.053376 0.002758 -0.000618 0.001458 -0.021596 0.071341 -0.023048 -0.000822 0.023870 1.992736 1.629723 0.182146 -0.256431 1.990406 -0.446670 2.358078 0.000100 72 H 9.203626 14.425260 2.342146 0.148463 0.978745 0.68712408E+01 0.64505190E+02 1.593018 1.506526 -0.939529 2.456982 0.998901 3.144242 8.420979 0.526741 1.238652 -0.719549 0.000897 -0.024544 -0.034485 0.042337 0.007242 -0.003411 0.003079 -0.007059 0.029799 -0.013884 0.003012 0.010872 1.621799 1.250526 0.080557 0.051445 1.715107 0.433747 1.899765 0.000057 73 H 8.592264 -1.201215 6.268028 0.146648 0.962320 0.69418383E+01 0.66809028E+02 1.704075 1.614248 -1.306790 2.284305 0.994103 3.584104 10.454042 0.452114 1.407659 -0.681525 -0.019115 -0.015172 0.035984 0.043479 0.007755 -0.009771 -0.002160 -0.010722 0.026068 -0.016311 0.001364 0.014946 1.733208 1.575756 0.100668 -0.287962 1.592123 -0.184626 2.031744 0.000161 74 H 9.587540 0.907323 6.199623 0.104578 1.054995 0.77912192E+01 0.77093702E+02 1.797580 1.696666 -1.258070 2.280609 0.993607 3.847423 11.337893 0.446760 1.385538 -0.684986 0.000571 0.020498 0.049242 0.053341 0.008354 -0.002780 0.004178 -0.004099 0.063107 -0.019679 -0.002018 0.021697 1.839814 1.552706 0.074980 0.024400 1.857785 0.447527 2.108951 0.000098 75 H 3.916433 5.945200 13.337591 0.102024 1.273638 0.99045323E+01 0.10279270E+03 1.957983 1.854363 -1.203043 2.302420 0.995461 3.759688 10.899867 0.453305 1.301928 -0.704339 -0.050349 -0.011989 0.012277 0.053193 0.016119 -0.006862 -0.010152 0.025881 0.008293 -0.023660 -0.000950 0.024610 1.973838 2.654286 0.153894 0.130920 1.582325 -0.072279 1.684904 -0.000006 76 H 5.423629 11.401574 0.287006 0.147220 0.999760 0.71055864E+01 0.68774588E+02 1.746545 1.630019 -1.308609 2.278991 0.994336 3.623576 10.594144 0.451296 1.402221 -0.682285 -0.016084 -0.013177 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2.197872 0.991810 4.043728 12.081620 0.436194 1.366700 -0.688396 -0.015122 -0.014777 0.045630 0.050290 0.004765 -0.006156 -0.003239 -0.011477 0.052933 -0.016949 -0.002573 0.019522 1.996527 1.655074 0.175177 -0.369097 1.959002 -0.349219 2.375507 0.000058 80 H 5.261378 6.936098 6.141627 0.130164 1.049943 0.77964827E+01 0.76978642E+02 1.771170 1.681531 -1.419511 2.209073 0.992746 3.785394 11.058244 0.456134 1.360011 -0.689788 0.007769 0.023174 0.030868 0.039373 0.008747 0.000835 0.007116 -0.008587 0.010414 -0.012168 -0.000570 0.012738 1.797645 1.475824 0.108957 0.028752 1.720483 0.395305 2.196629 0.000096 81 H 5.926983 6.580948 2.142878 0.136881 0.937583 0.67783532E+01 0.64785777E+02 1.666918 1.587929 -1.145246 2.349462 0.995951 3.597276 10.423431 0.459390 1.394985 -0.683725 0.019528 0.011125 -0.031032 0.038316 0.005847 -0.008814 0.003488 -0.005580 0.022607 -0.014262 0.002453 0.011808 1.703593 1.528612 0.153932 -0.327818 1.527412 -0.275788 2.054753 0.000035 82 H 4.714740 4.564343 2.194925 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0.457369 1.352558 -0.692787 0.023789 0.035143 0.028542 0.051142 0.007319 -0.001107 0.014844 -0.000088 0.000447 -0.016978 0.000810 0.016168 1.891230 1.825559 0.311651 0.336921 1.842736 0.445117 2.005394 0.000466 91 Rh 3.148806 2.878963 4.124407 0.543499 116.792988 0.22246765E+04 0.73180193E+05 20.128164 16.082514 1.095644 2.033010 0.990519 88.243651 236.988298 0.427078 0.435986 -1.130890 -0.002794 0.005077 0.003352 0.006695 -0.058093 -0.069793 0.045534 0.043711 -0.001717 -0.062588 -0.057359 0.119947 24.056776 21.596684 4.412417 4.504804 27.562943 -5.658407 23.010702 -0.000035 92 Rh 4.222074 7.245823 10.640182 0.543306 116.792577 0.22248070E+04 0.73185928E+05 20.128465 16.083301 1.095672 2.032986 0.990520 88.246604 237.002486 0.427053 0.436003 -1.130873 0.002745 -0.001443 -0.005840 0.006613 -0.042472 -0.080103 0.039586 0.058030 0.040030 -0.062416 -0.057342 0.119757 24.055892 21.596123 2.489591 5.791801 27.646239 -5.622972 22.925313 -0.000741 93 Rh 12.048574 7.087397 10.746360 0.543337 116.793059 0.22247868E+04 0.73185050E+05 20.128481 16.083184 1.095645 2.032983 0.990520 88.246374 237.001037 0.427056 0.436000 -1.130875 0.002777 -0.004788 -0.003531 0.006565 -0.058049 -0.069702 0.045374 0.043967 -0.002322 -0.062492 -0.057307 0.119799 24.056139 21.596328 4.412011 4.503786 27.562719 -5.657689 23.009370 -0.000552 94 Rh 10.975306 2.720537 4.230585 0.543462 116.793462 0.22246896E+04 0.73180850E+05 20.128341 16.082657 1.095609 2.032992 0.990520 88.244573 236.992409 0.427072 0.435991 -1.130884 -0.002800 0.001173 0.005964 0.006692 -0.042423 -0.080258 0.039757 0.057704 0.040355 -0.062603 -0.057301 0.119904 24.056966 21.596740 2.489115 5.793830 27.646856 -5.624034 22.927303 -0.000101 95 C 2.129065 2.845564 1.338369 0.068936 27.268421 0.34823903E+03 0.77730082E+04 7.953929 6.287072 0.144124 2.055772 0.999741 26.544926 75.229820 0.644679 0.425648 -1.054613 0.005592 0.043167 0.017916 0.047071 0.010158 -0.030779 0.020707 -0.008286 -0.073735 -0.050921 0.023259 0.027662 8.796238 5.337464 -1.416143 2.438884 9.011809 -1.240320 12.039440 0.000564 96 C 1.623051 3.340339 0.138298 -0.118869 30.581996 0.40207247E+03 0.92264363E+04 8.410535 6.633652 0.361952 2.107850 0.999726 27.829950 77.840808 0.650346 0.410424 -1.073091 0.014568 0.013022 -0.003816 0.019909 0.005644 -0.010735 0.010600 0.029579 -0.019763 -0.022993 0.000808 0.022185 9.343889 5.672352 -1.903905 2.765889 9.394052 -1.613777 12.965264 0.000463 97 C 1.145311 4.642653 0.095173 0.045763 34.551386 0.40534371E+03 0.93012831E+04 9.278606 6.729664 0.059583 2.040515 0.999253 26.030663 72.321579 0.637077 0.418981 -1.069759 0.010464 -0.013348 0.026299 0.031294 0.005219 -0.017974 0.014406 0.056886 -0.075647 -0.039579 -0.006073 0.045651 11.273346 6.465102 -2.136529 3.713958 9.713207 -2.185099 17.641728 0.007367 98 C 1.149315 5.386652 1.258067 -0.132488 33.253426 0.44954961E+03 0.10688480E+05 9.114550 7.177270 -0.020665 1.980842 0.998893 29.251415 85.367772 0.599509 0.429707 -1.052837 0.003315 -0.007003 -0.002272 0.008074 0.005982 -0.010398 -0.000290 0.018571 -0.066388 -0.024583 0.000280 0.024302 10.298351 6.591295 -1.872522 2.544179 9.341875 -0.530772 14.961884 0.000636 99 C 1.717925 4.853553 2.410551 0.058776 28.568892 0.37962129E+03 0.86746892E+04 8.297795 6.629577 0.094320 2.038587 0.999487 27.154245 78.348677 0.617377 0.434163 -1.047417 0.010245 -0.038169 -0.021588 0.045032 0.008748 -0.022768 0.022754 -0.009121 -0.072560 -0.045526 0.018548 0.026978 9.230825 6.379857 -2.152796 2.497247 9.721221 -1.137549 11.591396 0.000372 100 C 0.429343 -0.896677 13.684080 0.588087 23.756156 0.24991767E+03 0.51867821E+04 7.732157 5.675846 -0.014165 2.063613 0.999388 22.247004 62.846074 0.610534 0.483388 -1.011283 -0.025121 0.007300 -0.050357 0.056746 0.083545 0.002843 0.030644 -0.035752 -0.219384 -0.084478 -0.040856 0.125334 9.246930 7.635977 -2.571179 1.612019 6.521924 -1.504494 13.582888 -0.000673 101 C 12.681947 10.003649 10.699517 0.059054 27.963836 0.35608786E+03 0.80017704E+04 8.107818 6.356853 0.161600 2.057614 0.999767 26.880195 76.722712 0.640499 0.425558 -1.053462 0.034868 -0.023628 0.019013 0.046213 -0.038746 0.001538 0.000735 0.029477 0.055846 -0.050794 0.018594 0.032200 9.076382 9.523643 1.928498 0.768684 13.277119 -0.702952 4.428385 0.000045 102 C 13.434670 11.158747 10.748590 -0.130695 32.507801 0.43547998E+03 0.10260082E+05 8.942324 7.029888 0.051960 2.005580 0.999262 28.944666 83.771011 0.610891 0.425559 -1.056617 0.008013 -0.000542 0.018074 0.019778 -0.010241 -0.010736 0.008964 -0.006158 0.068104 -0.022337 -0.006784 0.029121 10.001218 10.902509 2.190533 0.759838 14.309447 -0.693351 4.791698 -0.000276 103 C 14.811239 11.055026 10.934475 0.042548 33.630751 0.41528695E+03 0.95706793E+04 9.048829 6.774202 0.170551 2.070271 0.999153 26.183091 72.488837 0.641376 0.414380 -1.074586 -0.022645 -0.025385 0.008611 0.035090 -0.022511 -0.003034 0.005357 0.005525 0.120332 -0.042784 0.001743 0.041041 10.707522 11.230840 2.996548 0.633032 16.230539 -0.581257 4.661188 0.009122 104 C -0.298337 9.782537 11.108463 -0.146124 34.548870 0.45810253E+03 0.10970078E+05 9.384576 7.260701 -0.154642 1.924791 0.999138 30.111231 88.899719 0.592698 0.431545 -1.049145 -0.010368 0.009520 0.008076 0.016228 -0.001860 0.000956 0.002297 0.016774 0.135228 -0.031203 -0.013956 0.045159 10.598541 11.358167 1.787252 0.298456 15.602864 -0.780697 4.834592 0.000803 105 C 14.541957 8.678342 11.048980 0.057444 28.894237 0.36836481E+03 0.83782524E+04 8.396448 6.538388 -0.019365 1.997632 0.999482 27.433953 79.711115 0.618780 0.435206 -1.043804 -0.037254 0.022660 -0.011339 0.045054 -0.033646 -0.001573 0.000583 0.013247 0.095152 -0.050154 0.018247 0.031908 9.400383 11.093606 2.085908 0.495773 12.587960 -0.968961 4.519582 0.000858 106 C 0.311229 -3.813433 10.934475 0.549557 22.553218 0.25509530E+03 0.52996816E+04 7.309027 5.633777 0.098381 2.087438 0.999593 22.521188 62.806763 0.631874 0.466582 -1.024459 0.014448 0.059449 0.011466 0.062244 -0.016423 -0.031081 0.031029 -0.010299 0.280733 -0.064430 -0.043146 0.107576 8.425991 8.667432 1.603874 0.650792 12.250240 -0.409310 4.360301 -0.001297 107 C 12.320763 2.881177 6.865833 0.061547 28.099569 0.36737382E+03 0.83579190E+04 8.268378 6.561795 -0.023194 2.001772 0.999007 27.359566 79.749313 0.612559 0.439510 -1.040263 -0.005674 -0.043763 -0.023285 0.049896 0.014418 -0.036046 0.006140 0.000839 -0.085379 -0.051325 0.012362 0.038963 9.090526 6.172184 -1.914979 2.722515 9.428135 -0.204421 11.671259 0.000403 108 C 12.974097 2.455638 8.010882 -0.133524 32.982496 0.45830849E+03 0.10959557E+05 9.084548 7.259121 -0.060757 1.963430 0.998934 29.617434 86.947101 0.594059 0.431163 -1.050975 -0.004247 -0.017252 0.000129 0.017768 0.022852 -0.007356 -0.001303 0.040200 0.000190 -0.030580 -0.001464 0.032044 10.006922 7.263464 -2.955236 3.104094 10.897720 -0.844306 11.859582 0.000066 109 C 13.464314 1.145445 8.061443 0.052600 33.110273 0.41801878E+03 0.96729301E+04 9.021547 6.847670 0.077669 2.045464 0.999301 26.226491 73.337037 0.629249 0.420650 -1.067959 -0.022029 0.008163 -0.027426 0.036112 0.014323 -0.029394 0.007854 0.051335 -0.083236 -0.043764 -0.008623 0.052387 10.389813 7.135480 -2.888902 3.741710 10.344212 -1.350095 13.689749 0.003998 110 C 13.360313 0.344207 6.928290 -0.135089 31.613212 0.45849803E+03 0.10932863E+05 8.756259 7.210750 0.144180 2.032200 0.999071 29.230848 84.866648 0.604025 0.425260 -1.057724 -0.005844 0.006143 0.005776 0.010259 0.004969 -0.017327 -0.005431 0.012340 -0.029392 -0.019889 -0.003009 0.022898 9.485610 6.938620 -2.383539 2.692534 9.801387 -0.091081 11.716823 0.000474 111 C 12.656540 0.849326 5.820418 0.065012 27.770595 0.37935266E+03 0.86755101E+04 8.160192 6.642229 0.037469 2.022081 0.999394 27.185967 78.723154 0.614099 0.436130 -1.045209 -0.006205 0.043626 0.021958 0.049233 0.014279 -0.033797 0.017332 -0.003268 -0.056487 -0.050039 0.018925 0.031114 8.902815 7.009529 -2.575448 2.646251 9.812884 -0.468654 9.886031 0.000230 112 C 14.067484 0.631528 9.343303 0.581259 22.823462 0.25630215E+03 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-0.899904 5.062257 0.000537 115 C 1.966800 2.977151 10.924065 0.040097 33.823937 0.41471478E+03 0.95614359E+04 9.091298 6.774003 0.071140 2.039856 0.999184 26.202238 72.736470 0.640265 0.414928 -1.073418 0.016152 0.031178 -0.006011 0.035625 -0.012468 -0.004029 0.025339 0.002981 0.119566 -0.036682 -0.013252 0.049934 10.779370 12.262939 3.248134 -0.900919 15.234079 -1.432103 4.841092 0.008065 116 C 1.231909 4.174067 10.824431 -0.130904 33.151326 0.44391655E+03 0.10501917E+05 9.030922 7.072933 0.102926 2.016182 0.999490 29.132334 84.297969 0.612646 0.422600 -1.059191 0.007934 -0.010970 0.010581 0.017183 0.002037 0.004252 0.010149 0.019229 0.087052 -0.026068 -0.005392 0.031460 10.103753 11.116381 1.589353 -0.748541 14.428269 -1.369812 4.766611 0.001026 117 C 1.922671 5.355168 10.677211 0.058257 29.235701 0.37794777E+03 0.86500509E+04 8.478903 6.644588 -0.040824 1.990220 0.999420 27.541585 80.227675 0.610919 0.438062 -1.042283 0.046076 -0.015340 0.011025 0.049798 -0.030238 0.001228 0.001257 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7.669217 3.410047 1.600095 -0.145882 34.541586 0.45800375E+03 0.10967098E+05 9.383523 7.260163 -0.154910 1.924794 0.999135 30.106167 88.881664 0.592691 0.431574 -1.049129 0.010361 -0.003713 -0.011768 0.016113 0.001556 -0.001408 0.028313 -0.046712 -0.055176 -0.031221 -0.013956 0.045177 10.597249 11.356914 -0.403851 1.766869 6.938818 -4.340330 13.496014 0.000794 135 C 8.481923 3.045356 2.644022 0.057760 28.884424 0.36822142E+03 0.83741763E+04 8.394955 6.537418 -0.019752 1.997647 0.999479 27.426744 79.686308 0.618783 0.435246 -1.043780 0.037239 0.019088 -0.016603 0.045020 0.011240 -0.031676 0.019527 -0.032862 -0.042945 -0.050149 0.018110 0.032040 9.398652 11.091985 -0.334627 2.117618 6.365738 -3.524784 10.738233 0.000823 136 C 7.059651 -1.596915 14.241734 0.549556 22.550531 0.25506430E+03 0.52988663E+04 7.308362 5.633364 0.098901 2.087656 0.999595 22.519870 62.801681 0.631911 0.466570 -1.024467 -0.014394 0.012150 -0.059220 0.062144 -0.022512 -0.027174 0.069684 -0.104039 -0.000899 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42.445475 0.63600529E+03 0.15975460E+05 9.871462 7.965721 -0.020138 2.049561 0.994979 27.782409 75.112650 0.651768 0.374128 -1.125164 0.001482 0.013776 -0.031751 0.034643 -0.021509 -0.000762 -0.017723 -0.038976 0.002999 -0.031703 -0.004250 0.035952 11.481257 8.393398 -0.136956 0.644066 19.143134 -0.693194 6.907240 0.098519 268 O 13.703634 13.946639 3.710256 -0.537037 28.349786 0.45977875E+03 0.10605078E+05 7.190241 6.562891 1.016397 2.375411 0.999364 26.935904 68.846560 0.755907 0.351296 -1.147763 0.020011 -0.015024 0.001694 0.025081 -0.023952 -0.012161 0.035787 0.125846 0.205730 -0.107872 0.026343 0.081529 7.378459 10.180706 -0.079922 0.567627 6.666073 0.271150 5.288598 0.001555 269 O 1.614649 8.832561 4.480562 -0.533678 37.760356 0.61232682E+03 0.15235138E+05 8.978516 7.721991 0.210515 2.097372 0.999136 28.393109 76.393821 0.674119 0.365180 -1.132021 -0.020059 0.004242 0.018140 0.027376 0.019982 -0.015056 0.028268 -0.039486 0.070724 -0.049130 0.004037 0.045092 9.824202 7.529576 -1.090573 -0.844097 6.831190 1.174171 15.111839 0.007757 270 O 0.228429 10.212268 5.598844 -0.576254 42.741753 0.66276506E+03 0.16816943E+05 9.820924 8.095621 0.092252 2.057874 0.996054 29.104420 79.038468 0.650949 0.370828 -1.127867 0.026377 0.018172 -0.007779 0.032962 0.013468 -0.013423 -0.005969 -0.018515 -0.374300 -0.125898 0.046513 0.079386 11.108298 13.713844 -6.080947 1.386483 11.813222 -0.565521 7.797828 0.005787 271 O 13.473180 9.322478 4.160841 -0.546466 40.502071 0.61754216E+03 0.15375502E+05 9.431963 7.747529 0.256233 2.122014 0.997762 28.170209 75.466775 0.674920 0.364495 -1.134173 0.010599 -0.008711 -0.015588 0.020765 -0.038743 0.034064 0.009808 -0.055998 0.062069 -0.071359 0.029090 0.042269 10.757144 8.168517 0.205051 -0.994607 16.552868 3.080094 7.550046 0.047827 272 O 15.062329 8.152192 3.076762 -0.531763 37.379186 0.55592333E+03 0.13465177E+05 8.873645 7.302845 0.493727 2.210265 0.998424 27.370857 72.022180 0.702924 0.359750 -1.139344 -0.013423 0.002513 0.003299 0.014049 -0.019266 0.001623 -0.018863 0.134391 0.166331 -0.099820 0.041114 0.058706 10.101125 14.668034 2.659963 -3.734672 8.139221 -0.677977 7.496121 0.015862 273 O 10.174442 -1.705549 8.399009 -0.534593 38.389444 0.56467052E+03 0.13714026E+05 9.031514 7.377167 0.478111 2.213827 0.996497 27.266678 71.563279 0.697784 0.361423 -1.139392 0.002064 -0.009121 0.015650 0.018231 0.005170 0.008675 -0.049450 -0.001638 -0.220941 -0.093210 0.036616 0.056594 10.369592 15.550481 -4.407298 -0.922854 7.673646 0.908715 7.884650 0.003800 274 O 11.923431 -1.989735 9.822142 -0.505091 40.639814 0.61366732E+03 0.15275418E+05 9.529422 7.803656 0.114509 2.088345 0.996239 27.808123 74.814079 0.661228 0.372130 -1.126802 -0.009241 -0.003824 -0.015111 0.018121 0.032895 0.026157 -0.003397 0.020710 0.081860 -0.052559 0.007001 0.045558 10.706696 8.407751 -0.457917 1.673880 8.053180 4.201710 15.659157 -0.009219 275 O 9.701673 -1.568878 11.419262 -0.693993 48.100677 0.98642324E+03 0.27492271E+05 10.580624 9.807810 0.184440 2.014714 0.998406 33.486495 93.591677 0.600962 0.365689 -1.138122 -0.065813 -0.048037 0.101806 0.130397 0.069024 -0.008451 -0.029019 0.071718 0.246173 -0.120898 0.028020 0.092877 11.230673 15.095271 1.059517 1.347303 8.082353 0.564047 10.514395 0.082487 276 O 7.322097 12.739568 5.176514 -0.492029 33.818857 0.49910001E+03 0.11771089E+05 8.296097 6.897781 0.454313 2.203594 0.999072 26.742585 69.510508 0.726465 0.357489 -1.140776 0.003765 -0.002543 -0.012022 0.012851 0.022965 0.009961 -0.031204 0.088076 0.086810 -0.074467 0.034281 0.040186 9.241295 11.161422 3.779927 -2.760402 9.601605 -0.829685 6.960859 0.033085 277 O 8.826886 12.181536 3.600213 -0.554411 41.060786 0.61087933E+03 0.15187527E+05 9.550911 7.718296 0.269102 2.119493 0.998017 28.472148 76.534338 0.673683 0.365695 -1.131816 -0.019383 0.016898 -0.001893 0.025784 -0.066621 0.050250 0.026238 0.018819 0.072105 -0.101896 0.031288 0.070608 11.089362 6.882625 -1.144516 -0.783005 16.061614 5.654785 10.323847 0.040261 278 O 7.568330 10.853095 1.531689 -0.499952 42.376997 0.63477296E+03 0.15935688E+05 9.858895 7.956462 -0.017699 2.050913 0.994916 27.757618 75.008139 0.652380 0.373984 -1.125349 -0.001679 0.034650 -0.000140 0.034691 0.007695 -0.021027 -0.018804 -0.036179 0.012981 -0.032498 -0.003854 0.036352 11.465769 8.382627 0.647775 0.116805 9.151265 -4.787648 16.863414 0.098827 279 O 9.320246 11.835764 0.560628 -0.536938 28.354918 0.45988752E+03 0.10608280E+05 7.191321 6.563837 1.015745 2.375142 0.999365 26.938111 68.855852 0.755819 0.351314 -1.147741 -0.020143 -0.006992 0.013511 0.025242 -0.002207 -0.026672 0.083635 0.008946 -0.144472 -0.107750 0.026254 0.081496 7.379602 10.182279 0.555306 0.142389 5.297603 -0.291296 6.658924 0.001968 280 O 5.756231 9.179390 4.998065 -0.539544 37.938379 0.61589354E+03 0.15346190E+05 9.004018 7.742309 0.212559 2.096587 0.999153 28.478216 76.679266 0.673511 0.364978 -1.132174 0.020680 -0.014436 -0.010822 0.027444 -0.022955 0.013939 0.026302 -0.030983 0.093082 -0.051033 0.004981 0.046052 9.853502 7.550492 -0.363317 -1.332080 13.133825 3.757368 8.876189 0.030505 281 O 7.142451 8.669476 3.296849 -0.578501 42.807437 0.66403854E+03 0.16857027E+05 9.829055 8.102046 0.095400 2.058360 0.996069 29.134371 79.133180 0.650865 0.370704 -1.127982 -0.026877 0.014426 -0.013011 0.033162 -0.017687 0.007285 -0.073139 0.145047 0.117273 -0.125702 0.046409 0.079293 11.117798 13.725855 3.597094 -5.102113 8.783062 -1.814608 10.844476 0.006186 282 O 9.550700 9.661334 4.666447 -0.547446 40.537431 0.61825502E+03 0.15397540E+05 9.436391 7.751305 0.257813 2.122181 0.997779 28.187543 75.521316 0.674853 0.364429 -1.134235 -0.011328 0.011305 0.014468 0.021574 0.046083 -0.022776 0.008081 -0.051347 0.075130 -0.071140 0.029127 0.042013 10.762136 8.172810 -0.998676 -0.187886 6.688218 -0.975883 17.425381 0.048388 283 O 7.961551 10.219215 6.160959 -0.533807 37.433137 0.55692274E+03 0.13495339E+05 8.880816 7.308360 0.495576 2.210381 0.998428 27.397536 72.106494 0.702815 0.359647 -1.139434 0.012892 -0.002097 -0.003879 0.013625 0.009401 -0.017505 0.039977 -0.008059 -0.262405 -0.101068 0.041254 0.059814 10.109683 14.680418 -4.469493 1.044407 8.072593 -0.710326 7.576037 0.021059 284 O 12.849438 1.549464 13.255802 -0.532114 38.313785 0.56328513E+03 0.13671857E+05 9.020382 7.368595 0.478197 2.214437 0.996495 27.233157 71.450908 0.698127 0.361470 -1.139365 -0.001614 -0.018431 0.002013 0.018611 0.005935 0.007814 -0.073912 0.058889 -0.038374 -0.092737 0.036428 0.056310 10.356453 15.530126 0.819215 -4.421502 7.206036 0.718771 8.333196 0.007204 285 O 11.100449 0.125127 12.977718 -0.504276 40.558512 0.61221387E+03 0.15229131E+05 9.514526 7.792620 0.119330 2.090372 0.996219 27.780731 74.698343 0.661971 0.371959 -1.127011 0.009429 0.012423 0.009248 0.018132 0.011736 0.040008 0.015926 -0.025984 -0.057578 -0.052409 0.006785 0.045624 10.688948 8.394158 1.718347 0.211999 11.587050 5.650891 12.085635 0.002981 286 O 13.322207 -1.192150 11.981377 -0.692923 48.139476 0.98740807E+03 0.27527675E+05 10.588462 9.814457 0.177914 2.012491 0.998433 33.492348 93.633686 0.600573 0.365820 -1.137975 0.069296 -0.108958 0.004031 0.129191 -0.047711 0.052830 0.042668 -0.061428 -0.199121 -0.115593 0.024418 0.091175 11.239674 15.107570 0.847015 1.496256 9.773494 1.257338 8.837959 0.217564 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 6.460268 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= 30720 The rms potential error without charges in kcal/mol is= 4.90587 The rms potential error with partial charges in kcal/mol is= 1.14784 The RRMSE value at monopole order= 0.23397 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.15185 The RRMSE value at monopole order with cloud penetration is= 0.23479 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.83821 The RRMSE value at dipole order= 0.17086 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.82700 The RRMSE value at dipole order with cloud penetration= 0.16857 ****************************************************** 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.