320 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.077000 0.000000 0.000000 }, { 0.000000 20.943000 0.000000 }, { 0.000000 -8.273868 26.549644 }] Eu 6.177018 13.596519 17.581971 1.448323 Eu 0.613717 13.943158 5.526308 1.392560 Eu 2.638518 -5.064321 22.242495 1.448324 Eu 4.152217 2.862908 7.748514 1.392556 Eu 0.899982 -0.927387 8.967673 1.448323 Eu 6.463283 -1.274026 21.023336 1.392556 Eu 4.438482 17.733370 4.307414 1.448356 Eu 2.924783 9.806224 18.801130 1.392558 P 6.790169 16.969475 7.251239 1.303432 P 6.464981 10.113678 18.082697 1.295573 P 2.672275 12.894828 16.652202 1.315578 P 3.251669 -0.163409 6.023583 1.303448 P 2.926481 -1.581480 21.741769 1.295568 P 6.210775 -4.362630 23.172264 1.315578 P 0.286831 -4.300343 19.298405 1.303406 P 0.612019 2.555454 8.466947 1.295564 P 4.404725 -0.225696 9.897442 1.315577 P 3.825331 12.832541 20.526061 1.303420 P 4.150519 14.250612 4.807875 1.295567 P 0.866225 17.031762 3.377380 1.315581 H 4.604296 18.010899 8.588810 0.280201 H 5.732370 7.342011 18.247570 0.310403 H 0.108278 7.285671 18.300670 0.312343 H 0.518036 12.079485 14.631509 0.306734 H 1.140105 11.178855 15.579331 0.297106 H 6.253237 16.029560 9.308305 0.167807 H 5.319073 15.436721 8.193220 0.171515 H 3.059387 17.392946 10.168514 0.136622 H 3.131572 15.985424 9.483533 0.134429 H 3.886688 14.183882 10.768536 0.098264 H 4.805991 13.302175 12.704005 0.093674 H 5.803140 -3.974072 13.901394 0.110657 H 4.957439 -3.088668 11.947340 0.117358 H 5.831448 8.679215 16.362546 0.135020 H 0.314219 8.669312 16.508569 0.131419 H 0.177633 6.182396 16.256347 0.113094 H 5.684246 6.202899 16.251037 0.112927 H 4.464172 4.755707 17.857291 0.109367 H 4.459925 2.954449 19.322831 0.114169 H 1.363030 2.665876 18.898037 0.117281 H 1.348168 4.469332 17.459046 0.109730 H 7.008353 12.901060 10.160549 0.126410 H 6.726689 11.879164 12.236731 0.116475 H 2.080638 9.941388 13.925288 0.109286 H 0.523698 9.999745 13.744751 0.113422 H 3.217204 12.067773 14.527965 0.148384 H 2.261102 13.311219 14.381942 0.152524 H 3.397668 10.510139 12.080088 0.108902 H 3.670840 11.458192 9.972046 0.118421 H 3.200927 13.415492 7.380801 0.430524 H 1.065796 -1.204833 4.686012 0.280205 H 2.193870 1.190187 21.576896 0.310403 H 3.646778 1.246527 21.523796 0.312343 H 4.056536 -3.547287 25.192957 0.306734 H 4.678605 -2.646657 24.245135 0.297106 H 2.714737 0.776506 3.966517 0.167804 H 1.780573 1.369345 5.081602 0.171513 H 6.597887 -0.586880 3.106308 0.136623 H 6.670073 0.820642 3.791289 0.134428 H 0.348188 2.622184 2.506286 0.098264 H 1.267491 3.503891 0.570817 0.093674 H 2.264640 12.506270 25.923072 0.110657 H 1.418939 19.894734 1.327482 0.117359 H 2.292948 -0.147017 23.461920 0.135020 H 3.852719 -0.137114 23.315897 0.131419 H 3.716133 2.349802 23.568119 0.113094 H 2.145746 2.329299 23.573429 0.112927 H 0.925672 3.776491 21.967175 0.109367 H 0.921425 5.577749 20.501635 0.114169 H 4.901530 5.866322 20.926429 0.117281 H 4.886669 4.062866 22.365420 0.109730 H 3.469853 3.905006 3.114273 0.126410 H 3.188188 4.926902 1.038091 0.116475 H 5.619138 -1.409190 25.899178 0.109286 H 4.062198 -1.467547 26.079715 0.113422 H 6.755704 -3.535575 25.296501 0.148384 H 5.799601 -4.779021 25.442524 0.152524 H 6.936168 6.295927 1.194734 0.108902 H 0.132340 5.347874 3.302776 0.118421 H 6.739427 3.390574 5.894021 0.430524 H 2.472704 -5.341767 17.960834 0.280202 H 1.344630 5.327121 8.302074 0.310403 H 6.968722 5.383461 8.248974 0.312343 H 6.558964 0.589647 11.918135 0.306733 H 5.936895 1.490277 10.970313 0.297106 H 0.823763 -3.360428 17.241339 0.167805 H 1.757927 -2.767589 18.356424 0.171515 H 4.017613 -4.723814 16.381130 0.136622 H 3.945428 -3.316292 17.066111 0.134429 H 3.190312 -1.514750 15.781108 0.098264 H 2.271009 -0.633043 13.845639 0.093674 H 1.273860 16.643204 12.648250 0.110657 H 2.119561 15.757800 14.602304 0.117358 H 1.245552 3.989917 10.187098 0.135020 H 6.762781 3.999820 10.041075 0.131419 H 6.899367 6.486736 10.293297 0.113094 H 1.392754 6.466233 10.298607 0.112927 H 2.612828 7.913425 8.692353 0.109367 H 2.617075 9.714683 7.226813 0.114169 H 5.713970 10.003256 7.651607 0.117281 H 5.728832 8.199800 9.090598 0.109730 H 0.068647 -0.231928 16.389095 0.126410 H 0.350311 0.789968 14.312913 0.116474 H 4.996362 2.727744 12.624356 0.109286 H 6.553302 2.669387 12.804893 0.113422 H 3.859796 0.601359 12.021679 0.148384 H 4.815899 -0.642087 12.167702 0.152525 H 3.679332 2.158993 14.469556 0.108902 H 3.406160 1.210940 16.577598 0.118421 H 3.876073 -0.746360 19.168843 0.430524 H 6.011204 13.873965 21.863632 0.280204 H 4.883130 11.478945 4.972748 0.310403 H 3.430222 11.422605 5.025848 0.312344 H 3.020464 16.216419 1.356687 0.306735 H 2.398395 15.315789 2.304509 0.297107 H 4.362263 11.892626 22.583127 0.167804 H 5.296427 11.299787 21.468042 0.171514 H 0.479113 13.256012 23.443336 0.136623 H 0.406928 11.848490 22.758355 0.134428 H 6.728812 10.046948 24.043358 0.098264 H 5.809509 9.165241 25.978827 0.093673 H 4.812360 0.162862 0.626572 0.110656 H 5.658061 -7.225602 25.222162 0.117359 H 4.784052 12.816149 3.087724 0.135020 H 3.224281 12.806246 3.233747 0.131419 H 3.360867 10.319330 2.981525 0.113094 H 4.931254 10.339833 2.976215 0.112927 H 6.151328 8.892641 4.582469 0.109367 H 6.155575 7.091383 6.048009 0.114169 H 2.175470 6.802810 5.623215 0.117281 H 2.190332 8.606266 4.184224 0.109730 H 3.607147 8.764126 23.435371 0.126410 H 3.888812 7.742230 25.511553 0.116474 H 1.457862 14.078322 0.650466 0.109286 H 3.014802 14.136679 0.469929 0.113422 H 0.321296 16.204707 1.253143 0.148383 H 1.277399 17.448153 1.107120 0.152525 H 0.140832 6.373205 25.354910 0.108902 H 6.944660 7.321258 23.246868 0.118421 H 0.337573 9.278558 20.655623 0.430524 C 5.721755 16.253963 8.527746 -0.421954 C 3.661640 16.678113 9.908593 -0.142371 C 4.309185 16.108666 11.144479 0.126333 C 4.280170 14.754693 11.389797 -0.177292 C 4.832176 14.220177 12.560637 -0.125203 C 5.411782 15.037649 13.492529 -0.018505 C 5.432305 16.403081 13.264202 -0.099262 C 4.909315 16.935942 12.098673 -0.126934 C 5.965911 14.475105 14.780187 0.557934 C 6.557548 8.642756 17.003719 -0.376042 C 6.466963 6.161141 16.821854 -0.112197 C 6.448562 4.879168 17.615689 0.089826 C 5.270950 4.365882 18.106857 -0.158224 C 5.262457 3.272266 18.975031 -0.100518 C 6.467670 2.660368 19.312211 -0.014448 C 0.562621 3.104568 18.720154 -0.088042 C 0.558375 4.193219 17.867910 -0.161709 C 6.485363 1.547981 20.307823 0.553248 C 1.970237 12.947554 8.546330 0.596346 C 1.838605 12.289267 9.879123 -0.037025 C 0.627730 12.417508 10.542864 -0.072184 C 0.463544 11.815018 11.790697 -0.152229 C 1.516601 11.124026 12.361514 0.107487 C 1.335430 10.531645 13.731476 -0.119695 C 2.425288 12.498334 14.886916 -0.380366 C 2.700583 10.989063 11.692463 -0.172465 C 2.869724 11.564275 10.431355 -0.089706 C 2.183255 0.552103 4.747076 -0.421947 C 0.123140 0.127953 3.366229 -0.142366 C 0.770685 0.697400 2.130343 0.126328 C 0.741670 2.051373 1.885025 -0.177292 C 1.293676 2.585889 0.714185 -0.125203 C 1.873282 -6.505451 26.331937 -0.018506 C 1.893805 0.402985 0.010620 -0.099264 C 1.370815 -0.129876 1.176149 -0.126936 C 2.427411 -5.942907 25.044279 0.557941 C 3.019048 -0.110558 22.820747 -0.376042 C 2.928463 2.371057 23.002612 -0.112198 C 2.910062 3.653030 22.208777 0.089825 C 1.732450 4.166316 21.717609 -0.158224 C 1.723957 5.259932 20.849435 -0.100519 C 2.929170 5.871830 20.512255 -0.014447 C 4.101122 5.427630 21.104312 -0.088042 C 4.096875 4.338979 21.956556 -0.161709 C 2.946863 6.984217 19.516643 0.553248 C 5.508737 3.858512 4.728492 0.596345 C 5.377105 4.516799 3.395699 -0.037024 C 4.166230 4.388558 2.731958 -0.072184 C 4.002044 4.991048 1.484125 -0.152230 C 5.055101 5.682040 0.913308 0.107487 C 4.873930 -1.999447 26.092990 -0.119695 C 5.963788 -3.966136 24.937550 -0.380367 C 6.239083 5.817003 1.582359 -0.172464 C 6.408223 5.241791 2.843467 -0.089706 C 1.355246 -3.584831 18.021898 -0.421952 C 3.415360 -4.008981 16.641051 -0.142370 C 2.767815 -3.439534 15.405165 0.126331 C 2.796830 -2.085561 15.159847 -0.177291 C 2.244824 -1.551045 13.989007 -0.125204 C 1.665218 -2.368517 13.057115 -0.018504 C 1.644695 -3.733949 13.285442 -0.099262 C 2.167685 -4.266810 14.450971 -0.126935 C 1.111089 -1.805973 11.769457 0.557932 C 0.519452 4.026376 9.545925 -0.376042 C 0.610037 6.507991 9.727790 -0.112197 C 0.628438 7.789964 8.933955 0.089826 C 1.806050 8.303250 8.442787 -0.158224 C 1.814543 9.396866 7.574613 -0.100519 C 0.609330 10.008764 7.237433 -0.014448 C 6.514379 9.564564 7.829490 -0.088042 C 6.518625 8.475913 8.681734 -0.161708 C 0.591637 11.121151 6.241821 0.553248 C 5.106763 -0.278422 18.003314 0.596345 C 5.238395 0.379865 16.670521 -0.037024 C 6.449270 0.251624 16.006780 -0.072183 C 6.613457 0.854114 14.758947 -0.152230 C 5.560399 1.545106 14.188130 0.107488 C 5.741570 2.137487 12.818168 -0.119695 C 4.651712 0.170798 11.662728 -0.380366 C 4.376417 1.680069 14.857181 -0.172465 C 4.207276 1.104857 16.118289 -0.089705 C 4.893746 12.117029 21.802568 -0.421950 C 6.953860 12.541179 23.183415 -0.142368 C 6.306315 11.971732 24.419301 0.126330 C 6.335330 10.617759 24.664619 -0.177290 C 5.783324 10.083243 25.835459 -0.125203 C 5.203718 19.174583 0.217707 -0.018508 C 5.183195 20.540015 -0.010620 -0.099264 C 5.706185 12.799008 25.373495 -0.126933 C 4.649589 18.612039 1.505365 0.557923 C 4.057952 12.779690 3.728897 -0.376040 C 4.148537 10.298075 3.547032 -0.112197 C 4.166938 9.016102 4.340867 0.089824 C 5.344550 8.502816 4.832035 -0.158224 C 5.353043 7.409200 5.700209 -0.100519 C 4.147830 6.797302 6.037389 -0.014447 C 2.975878 7.241502 5.445332 -0.088042 C 2.980125 8.330153 4.593088 -0.161708 C 4.130137 5.684915 7.033001 0.553248 C 1.568263 8.810620 21.821152 0.596345 C 1.699895 8.152333 23.153945 -0.037024 C 2.910770 8.280574 23.817686 -0.072184 C 3.074956 7.678084 25.065519 -0.152231 C 2.021899 6.987092 25.636336 0.107487 C 2.203070 14.668579 0.456654 -0.119695 C 1.113212 16.635268 1.612094 -0.380365 C 0.837917 6.852129 24.967285 -0.172465 C 0.668776 7.427341 23.706177 -0.089706 N 4.652420 17.215064 8.911388 -0.011878 N 6.479701 7.349443 17.746579 -0.190941 N 1.251921 11.583564 14.784700 -0.181933 N 1.113920 -0.408998 4.363434 -0.011928 N 2.941201 1.182755 22.077887 -0.190941 N 4.790421 -3.051366 25.039766 -0.181933 N 2.424580 -4.545932 17.638256 -0.011881 N 0.597299 5.319689 8.803065 -0.190941 N 5.825079 1.085568 11.764944 -0.181933 N 5.963080 13.078130 22.186210 -0.011917 N 4.135799 11.486377 4.471757 -0.190941 N 2.286579 15.720498 1.509878 -0.181932 O 6.188129 15.245282 15.742877 -0.546277 O 6.140713 13.219854 14.863287 -0.618262 O 0.515206 18.059158 7.923210 -0.676884 O 0.619945 15.828983 6.815559 -0.674378 O 5.863295 17.528453 6.198811 -0.683837 O 6.561087 11.299652 17.150008 -0.809749 O 5.178949 10.047500 18.858212 -0.798666 O 0.579606 9.995336 19.026271 -0.812839 O 5.409659 1.098323 20.778282 -0.643518 O 0.506713 1.001181 20.604117 -0.622765 O 3.201635 13.087263 8.131625 -0.512988 O 0.987242 13.311246 7.910201 -0.490834 O 3.964535 13.666580 16.749639 -0.747792 O 1.467062 13.729994 17.061598 -0.726340 O 2.695629 11.507344 17.263110 -0.794875 O 2.649629 -6.713084 24.081589 -0.546325 O 2.602213 -4.687656 24.961179 -0.618292 O 4.053706 -1.253092 5.351612 -0.676982 O 4.158445 0.977083 6.459263 -0.674388 O 2.324795 -0.722387 7.076011 -0.683807 O 3.022587 -2.767454 22.674458 -0.809740 O 1.640449 -1.515302 20.966254 -0.798651 O 4.118106 -1.463138 20.798195 -0.812827 O 1.871159 7.433875 19.046184 -0.643517 O 4.045213 7.531017 19.220349 -0.622767 O 6.740135 3.718803 5.143197 -0.512988 O 4.525741 3.494820 5.364621 -0.490834 O 0.426035 -5.134382 23.074827 -0.747794 O 5.005562 -5.197796 22.762868 -0.726338 O 6.234129 -2.975146 22.561356 -0.794872 O 0.888871 -2.576150 10.806767 -0.546263 O 0.936287 -0.550722 11.686357 -0.618256 O 6.561794 -5.390026 18.626434 -0.676854 O 6.457055 -3.159851 19.734085 -0.674342 O 1.213706 -4.859321 20.350833 -0.683762 O 0.515913 1.369480 9.399636 -0.809731 O 1.898051 2.621632 7.691432 -0.798639 O 6.497394 2.673796 7.523373 -0.812814 O 1.667341 11.570809 5.771362 -0.643518 O 6.570287 11.667951 5.945527 -0.622766 O 3.875365 -0.418131 18.418019 -0.512989 O 6.089759 -0.642114 18.639443 -0.490834 O 3.112465 -0.997448 9.800005 -0.747789 O 5.609938 -1.060862 9.488046 -0.726335 O 4.381371 1.161788 9.286534 -0.794870 O 4.427371 19.382216 2.468055 -0.546225 O 4.474787 17.356788 1.588465 -0.618252 O 3.023294 13.922224 21.198032 -0.676894 O 2.918555 11.692049 20.090381 -0.674382 O 4.752206 13.391519 19.473633 -0.683797 O 4.054413 15.436586 3.875186 -0.809749 O 5.436551 14.184434 5.583390 -0.798672 O 2.958894 14.132270 5.751449 -0.812846 O 5.205841 5.235257 7.503460 -0.643517 O 3.031787 5.138115 7.329295 -0.622767 O 0.336865 8.950329 21.406447 -0.512988 O 2.551259 9.174312 21.185023 -0.490833 O 6.650965 17.803514 3.474817 -0.747794 O 2.071438 17.866928 3.786776 -0.726349 O 0.842871 15.644278 3.988288 -0.794876 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 Eu 6.177018 13.596519 17.581971 1.448323 217.150195 0.59525456E+04 0.24223033E+06 24.831507 21.867095 0.264855 1.804726 0.999131 90.829689 243.353799 0.499654 0.301239 -1.282391 -0.021284 0.029999 0.024500 0.044195 -0.045095 0.056577 -0.005019 0.021385 -0.036971 -0.067155 -0.012309 0.079464 27.794624 32.692928 1.358887 -3.098700 23.714367 -1.625389 26.976579 0.016198 2 Eu 0.613717 13.943158 5.526308 1.392560 225.517286 0.56817193E+04 0.22949115E+06 25.666326 21.490245 0.286893 1.795156 0.999415 93.000428 251.656269 0.497492 0.304814 -1.273279 -0.017502 0.123782 0.060155 0.138734 0.022077 -0.028861 0.023366 0.037384 0.246599 -0.077185 -0.014466 0.091651 29.673750 31.467972 -1.555792 1.179730 36.368796 -7.029448 21.184483 0.009376 3 Eu 2.638518 -5.064321 22.242495 1.448324 217.149418 0.59525208E+04 0.24222906E+06 24.831440 21.867043 0.264860 1.804728 0.999131 90.829597 243.353391 0.499655 0.301238 -1.282391 -0.021283 -0.030000 -0.024500 0.044195 0.045094 -0.056577 -0.005019 0.021380 -0.036974 -0.067155 -0.012308 0.079463 27.794541 32.692773 -1.358899 3.098640 23.714363 -1.625359 26.976487 0.016196 4 Eu 4.152217 2.862908 7.748514 1.392556 225.518405 0.56817465E+04 0.22949253E+06 25.666415 21.490299 0.286901 1.795157 0.999415 93.000576 251.656832 0.497491 0.304814 -1.273279 -0.017501 -0.123779 -0.060151 0.138729 -0.022079 0.028860 0.023367 0.037379 0.246605 -0.077187 -0.014465 0.091652 29.673870 31.467845 1.555782 -1.179811 36.369083 -7.029446 21.184682 0.009376 5 Eu 0.899982 -0.927387 8.967673 1.448323 217.150540 0.59525510E+04 0.24223058E+06 24.831525 21.867099 0.264857 1.804726 0.999131 90.829687 243.353728 0.499654 0.301238 -1.282391 0.021283 -0.030002 -0.024501 0.044197 -0.045094 0.056578 -0.005018 0.021384 -0.036966 -0.067155 -0.012308 0.079463 27.794671 32.693072 1.358934 -3.098738 23.714303 -1.625262 26.976638 0.016198 6 Eu 6.463283 -1.274026 21.023336 1.392556 225.518349 0.56817556E+04 0.22949300E+06 25.666412 21.490320 0.286899 1.795156 0.999415 93.000604 251.656996 0.497490 0.304814 -1.273278 0.017502 -0.123780 -0.060153 0.138730 0.022077 -0.028862 0.023366 0.037379 0.246604 -0.077185 -0.014468 0.091653 29.673828 31.467957 -1.555774 1.179794 36.368814 -7.029520 21.184712 0.009378 7 Eu 4.438482 17.733370 4.307414 1.448356 217.142200 0.59522472E+04 0.24221499E+06 24.830801 21.866450 0.264824 1.804730 0.999132 90.828647 243.348872 0.499665 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0.35116866E+05 12.988163 10.702874 0.466074 1.943535 0.999747 47.278283 143.724751 0.569486 0.362719 -1.122065 -0.062143 0.034778 -0.065355 0.096657 0.002348 0.005580 -0.002086 0.006111 0.046062 -0.012102 -0.004780 0.016882 14.320080 14.103538 0.350804 -0.287286 13.641969 1.352043 15.214732 -0.021055 19 P 4.150519 14.250612 4.807875 1.295567 69.975560 0.11630822E+04 0.34389056E+05 13.418278 10.625503 0.732862 2.010345 0.999864 48.272238 147.331480 0.569084 0.364015 -1.119209 -0.002795 0.088135 0.063293 0.108543 -0.008472 -0.006170 0.028474 -0.044439 0.027752 -0.028447 -0.015299 0.043746 15.583071 16.870941 0.506985 0.413908 16.742604 -2.576277 13.135669 -0.001585 20 P 0.866225 17.031762 3.377380 1.315581 63.203301 0.11299422E+04 0.33292316E+05 12.900844 10.772132 0.412581 1.927376 0.999673 48.012766 148.072355 0.539809 0.385104 -1.099461 -0.017765 0.015614 0.109471 0.111997 -0.003324 0.003273 -0.013638 0.016843 0.121390 -0.031606 -0.011718 0.043325 14.281132 16.056431 -0.724549 -0.886731 13.749727 -1.206467 13.037238 -0.008979 21 H 4.604296 18.010899 8.588810 0.280201 0.564976 0.36573510E+01 0.30235816E+02 1.234427 1.204061 -1.080151 2.453238 0.999946 2.792669 7.755076 0.498413 1.486489 -0.666798 -0.004661 0.037388 -0.019288 0.042327 -0.007957 -0.007316 -0.015617 -0.008545 -0.019080 -0.021858 0.003788 0.018070 1.241210 1.057436 -0.030584 -0.029094 1.503472 -0.185712 1.162724 0.003920 22 H 5.732370 7.342011 18.247570 0.310403 0.517506 0.32361384E+01 0.26284096E+02 1.235939 1.185439 -1.170182 2.436031 0.998926 2.795535 8.025378 0.463103 1.628406 -0.643426 -0.018093 0.005250 0.011762 0.022209 -0.000339 0.005587 0.002386 -0.007048 0.011488 -0.008246 0.001049 0.007197 1.265367 1.522405 0.006758 -0.292669 1.106369 0.001190 1.167327 -0.000017 23 H 0.108278 7.285671 18.300670 0.312343 0.523008 0.32661570E+01 0.26562535E+02 1.239194 1.186544 -1.108109 2.464703 0.999647 2.786567 7.978645 0.465921 1.616447 -0.645260 0.015739 0.004193 0.013753 0.021317 0.000615 -0.005480 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0.61034251E+02 1.531378 1.501632 -0.650966 2.578834 0.999938 3.268648 8.945661 0.506829 1.293942 -0.706481 -0.022416 -0.022243 -0.012634 0.034012 0.008779 0.001592 0.002518 0.003891 0.005385 -0.009972 0.000795 0.009177 1.535000 1.521501 0.248293 0.193689 1.615575 0.204935 1.467924 0.020456 30 H 3.886688 14.183882 10.768536 0.098264 1.023410 0.74860885E+01 0.72867028E+02 1.706818 1.619956 -1.305757 2.240701 0.994535 3.823925 10.943538 0.478682 1.314568 -0.698538 -0.011587 -0.020523 -0.021088 0.031625 -0.001580 0.008076 -0.000561 -0.012998 0.007989 -0.012287 0.004606 0.007681 1.729789 1.558695 0.302202 0.333790 1.803168 0.357397 1.827505 0.000292 31 H 4.805991 13.302175 12.704005 0.093674 1.068678 0.81218437E+01 0.80679025E+02 1.758096 1.689966 -1.235557 2.272807 0.994895 3.880543 11.217356 0.467592 1.318659 -0.698028 -0.001581 -0.031389 0.004714 0.031780 0.001870 0.001632 0.003551 -0.023910 0.004302 -0.012950 0.000354 0.012596 1.754355 1.541268 0.021421 0.020876 2.193767 -0.119586 1.528029 0.000249 32 H 5.803140 -3.974072 13.901394 0.110657 1.040349 0.80235409E+01 0.79271003E+02 1.725588 1.681770 -1.088443 2.359867 0.996807 3.636739 10.402759 0.468986 1.321899 -0.699265 0.013994 0.025163 0.026321 0.039011 0.004897 0.007757 0.007265 -0.026621 0.002108 -0.017144 -0.001124 0.018268 1.713603 1.653145 0.193497 0.238091 1.667181 0.249822 1.820483 0.000397 33 H 4.957439 -3.088668 11.947340 0.117358 0.869358 0.62673631E+01 0.58542192E+02 1.566394 1.512988 -0.940372 2.440911 0.997647 3.490683 9.889804 0.478745 1.369674 -0.689177 0.004395 0.036014 -0.006516 0.036861 0.003601 0.010459 -0.000944 -0.019593 0.000468 -0.016932 0.006415 0.010517 1.568816 1.306012 0.033187 0.013962 2.038250 -0.183171 1.362185 -0.000244 34 H 5.831448 8.679215 16.362546 0.135020 1.145280 0.91959719E+01 0.92814400E+02 1.776931 1.748716 -0.860410 2.473506 0.998781 3.409019 9.453865 0.486649 1.247016 -0.718641 -0.024138 0.010870 -0.013921 0.029909 0.001491 0.006836 -0.016363 0.007029 -0.015273 -0.020924 0.005978 0.014947 1.780657 1.877443 -0.093448 0.329618 1.679748 -0.156510 1.784780 -0.000032 35 H 0.314219 8.669312 16.508569 0.131419 1.090900 0.86154697E+01 0.86299688E+02 1.771111 1.730517 -0.941566 2.433015 0.997385 3.539904 10.062708 0.469107 1.303478 -0.704550 0.025834 0.008546 -0.007917 0.028339 0.001064 -0.004886 -0.015251 0.007410 -0.023052 -0.019899 0.005634 0.014265 1.789887 1.967249 0.164714 -0.328641 1.697421 -0.184563 1.704991 -0.000053 36 H 0.177633 6.182396 16.256347 0.113094 1.162099 0.91111999E+01 0.90550993E+02 1.705562 1.669779 -0.721023 2.531440 0.999568 3.278179 8.642939 0.537050 1.147556 -0.743415 0.028788 -0.006726 -0.016286 0.033752 0.000332 -0.007370 0.009780 0.007254 0.001675 -0.013258 0.001005 0.012253 1.698581 1.811940 -0.006963 -0.344905 1.581858 -0.014625 1.701947 0.000004 37 H 5.684246 6.202899 16.251037 0.112927 1.147174 0.89507062E+01 0.88496064E+02 1.688223 1.653241 -0.667387 2.554751 0.999857 3.238817 8.496495 0.540995 1.145108 -0.744362 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1.539873 -0.901666 2.453588 0.998933 3.419901 9.514363 0.494542 1.309370 -0.702226 0.034208 -0.019584 0.003946 0.039615 -0.004160 -0.003160 -0.004659 0.019997 -0.034586 -0.014527 -0.002243 0.016770 1.639886 2.002845 -0.304184 0.112158 1.560952 -0.058838 1.355863 -0.000001 41 H 1.348168 4.469332 17.459046 0.109730 1.093605 0.81430326E+01 0.79670259E+02 1.706615 1.635205 -0.814243 2.487645 0.999473 3.360435 9.154318 0.508401 1.231372 -0.721419 0.032347 0.007149 -0.011212 0.034974 -0.004006 -0.005283 -0.011147 0.012405 -0.025573 -0.018379 0.006390 0.011989 1.715386 2.092766 0.160229 -0.266454 1.545795 -0.083613 1.507598 0.000003 42 H 7.008353 12.901060 10.160549 0.126410 0.925336 0.66672628E+01 0.62704202E+02 1.581227 1.521466 -0.901783 2.460084 0.999198 3.349711 9.257963 0.500206 1.301992 -0.704018 -0.031881 0.023156 -0.015528 0.042352 -0.006555 0.003551 -0.006929 0.014360 -0.021364 -0.012594 -0.002319 0.014913 1.585272 1.783322 -0.320719 0.173470 1.482384 -0.151925 1.490110 -0.000006 43 H 6.726689 11.879164 12.236731 0.116475 1.056217 0.76788763E+01 0.74768367E+02 1.716053 1.622371 -1.090001 2.358820 0.997074 3.562757 9.999074 0.489387 1.285387 -0.706715 -0.031097 0.006385 0.014695 0.034982 -0.001914 -0.000801 -0.012819 0.022047 0.002532 -0.019655 0.008853 0.010802 1.744889 2.154485 -0.175823 -0.375853 1.387470 0.051391 1.692711 0.000060 44 H 2.080638 9.941388 13.925288 0.109286 1.160804 0.91197728E+01 0.90713433E+02 1.708596 1.673645 -0.717319 2.528633 0.999683 3.293560 8.704708 0.534619 1.151792 -0.742272 0.027844 -0.013718 0.002815 0.031168 -0.007334 0.003489 0.005903 0.002708 0.000401 -0.011489 0.003832 0.007657 1.703346 1.771183 -0.326632 0.084951 1.765394 -0.127478 1.573462 -0.000015 45 H 0.523698 9.999745 13.744751 0.113422 1.116506 0.85063309E+01 0.83407806E+02 1.686807 1.632985 -0.625425 2.573798 0.999949 3.245012 8.601249 0.531359 1.175583 -0.736217 -0.030112 -0.012710 -0.004650 0.033014 0.005227 -0.001339 0.008589 0.007712 -0.017924 -0.013285 0.003157 0.010128 1.693611 1.859656 0.407316 -0.046710 1.714725 -0.053295 1.506452 -0.000012 46 H 3.217204 12.067773 14.527965 0.148384 1.026476 0.82625497E+01 0.82536621E+02 1.747233 1.734028 -1.114833 2.364972 0.995057 3.597298 10.471830 0.449308 1.364675 -0.691173 0.027316 -0.006704 -0.005267 0.028615 0.000430 -0.002491 0.002280 0.003095 -0.053284 -0.018189 0.007525 0.010664 1.741004 2.048571 -0.143618 -0.208354 1.557681 0.102064 1.616760 -0.000122 47 H 2.261102 13.311219 14.381942 0.152524 0.878421 0.67831705E+01 0.64686841E+02 1.592520 1.585101 -1.005962 2.422269 0.996314 3.461423 9.939800 0.462392 1.389033 -0.686112 -0.003525 0.030677 -0.010229 0.032529 0.001794 0.004945 -0.008746 -0.003125 -0.046609 -0.019384 0.007276 0.012108 1.588299 1.389223 -0.038277 0.016400 1.892863 -0.270644 1.482811 -0.000074 48 H 3.397668 10.510139 12.080088 0.108902 1.137399 0.85170144E+01 0.83564488E+02 1.695265 1.628817 -0.871624 2.455793 0.999263 3.303310 8.767306 0.534420 1.168123 -0.737163 0.028988 -0.012122 0.010931 0.033267 -0.008889 -0.002396 -0.008913 0.020237 0.009573 -0.018889 0.006874 0.012015 1.692252 1.885155 -0.298272 0.181669 1.580509 -0.139119 1.611092 -0.000002 49 H 3.670840 11.458192 9.972046 0.118421 0.944335 0.66824373E+01 0.62614031E+02 1.579965 1.504910 -0.799252 2.503330 0.999745 3.289037 8.947422 0.514342 1.270917 -0.711321 0.036461 -0.003606 -0.017631 0.040660 -0.007549 -0.005215 -0.001193 0.021482 -0.003532 -0.013194 -0.001856 0.015050 1.606864 1.898715 -0.090397 -0.328662 1.350375 0.083962 1.571502 -0.000017 50 H 3.200927 13.415492 7.380801 0.430524 0.343415 0.18850526E+01 0.13452681E+02 0.952136 0.914054 -1.308180 2.432955 0.999864 2.256783 6.188007 0.516380 1.662078 -0.636474 0.005395 0.006489 -0.009153 0.012449 0.000101 -0.002665 0.001093 0.009316 -0.020343 -0.007440 -0.001074 0.008514 0.970435 0.846498 0.051267 -0.087457 0.872669 -0.131742 1.192140 0.000244 51 H 1.065796 -1.204833 4.686012 0.280205 0.564969 0.36572956E+01 0.30235247E+02 1.234418 1.204053 -1.080149 2.453241 0.999946 2.792645 7.754998 0.498414 1.486492 -0.666798 -0.004662 -0.037387 0.019289 0.042327 0.007958 0.007317 -0.015618 -0.008543 -0.019079 -0.021859 0.003789 0.018070 1.241201 1.057431 0.030584 0.029094 1.503457 -0.185709 1.162716 0.003919 52 H 2.193870 1.190187 21.576896 0.310403 0.517507 0.32361414E+01 0.26284128E+02 1.235940 1.185440 -1.170183 2.436030 0.998926 2.795537 8.025386 0.463103 1.628406 -0.643426 -0.018092 -0.005250 -0.011762 0.022209 0.000339 -0.005587 0.002386 -0.007048 0.011488 -0.008246 0.001049 0.007197 1.265368 1.522406 -0.006758 0.292670 1.106370 0.001190 1.167328 -0.000017 53 H 3.646778 1.246527 21.523796 0.312343 0.523009 0.32661614E+01 0.26562579E+02 1.239195 1.186544 -1.108110 2.464702 0.999647 2.786569 7.978651 0.465921 1.616447 -0.645260 0.015739 -0.004193 -0.013753 0.021317 -0.000615 0.005480 0.001082 -0.008719 0.015477 -0.009138 0.001753 0.007384 1.269395 1.492112 0.026906 -0.314671 1.105390 -0.015240 1.210684 -0.000005 54 H 4.056536 -3.547287 25.192957 0.306734 0.520922 0.33140958E+01 0.27132955E+02 1.248465 1.205241 -1.222051 2.406993 0.998073 2.872972 8.335749 0.455155 1.643669 -0.640625 -0.015692 -0.010898 0.004586 0.019648 -0.009438 -0.000892 0.001556 0.000117 0.001744 -0.009751 0.000267 0.009484 1.271064 1.448627 0.308238 -0.065162 1.256471 -0.050189 1.108094 0.000033 55 H 4.678605 -2.646657 24.245135 0.297106 0.570730 0.36392707E+01 0.30353570E+02 1.302107 1.243369 -1.164731 2.423502 0.998896 2.899757 8.358925 0.460993 1.593003 -0.648787 -0.001805 0.011844 -0.019838 0.023175 -0.000884 0.001967 -0.001787 -0.014797 -0.011717 -0.006794 -0.002881 0.009675 1.350009 1.115115 -0.064684 0.078954 1.214520 -0.260177 1.720393 0.000009 56 H 2.714737 0.776506 3.966517 0.167804 0.925789 0.72324783E+01 0.70014466E+02 1.644275 1.633003 -1.101399 2.381971 0.996784 3.448074 9.942621 0.457602 1.382668 -0.687606 0.022303 0.003882 -0.020167 0.030318 0.009987 -0.011197 0.004573 0.007156 -0.009216 -0.017232 0.002045 0.015187 1.643032 1.662461 0.074412 -0.259275 1.395206 -0.089493 1.871428 0.017304 57 H 1.780573 1.369345 5.081602 0.171513 0.843565 0.63500319E+01 0.59815873E+02 1.574467 1.552704 -1.100860 2.387800 0.995943 3.437709 9.946510 0.456702 1.423746 -0.679037 -0.009822 0.024577 0.012815 0.029406 0.003539 -0.005218 0.007318 0.000013 -0.028135 -0.014497 0.005969 0.008529 1.574812 1.462324 -0.212945 -0.076213 1.751712 0.260086 1.510399 0.017869 58 H 6.597887 -0.586880 3.106308 0.136623 0.912223 0.67115743E+01 0.64262602E+02 1.664032 1.595734 -1.240300 2.293387 0.994680 3.753894 11.039824 0.449618 1.422748 -0.677468 -0.021364 -0.024562 -0.009913 0.034029 0.002787 0.001117 0.001104 -0.003069 0.004398 -0.003946 0.000385 0.003561 1.686985 1.773419 0.439748 0.162956 1.824124 0.140126 1.463413 0.000825 59 H 6.670073 0.820642 3.791289 0.134428 0.883153 0.65349054E+01 0.61033416E+02 1.531365 1.501620 -0.650950 2.578841 0.999938 3.268624 8.945549 0.506834 1.293933 -0.706483 -0.022416 0.022243 0.012635 0.034013 -0.008779 -0.001593 0.002518 0.003891 0.005386 -0.009972 0.000795 0.009177 1.534988 1.521489 -0.248291 -0.193686 1.615562 0.204932 1.467913 0.020455 60 H 0.348188 2.622184 2.506286 0.098264 1.023418 0.74861501E+01 0.72867720E+02 1.706820 1.619958 -1.305756 2.240700 0.994535 3.823936 10.943549 0.478685 1.314559 -0.698540 -0.011587 0.020523 0.021088 0.031625 0.001580 -0.008076 -0.000561 -0.012998 0.007989 -0.012287 0.004606 0.007681 1.729791 1.558697 -0.302203 -0.333790 1.803170 0.357398 1.827508 0.000292 61 H 1.267491 3.503891 0.570817 0.093674 1.068676 0.81218266E+01 0.80678814E+02 1.758094 1.689964 -1.235556 2.272808 0.994895 3.880540 11.217345 0.467593 1.318659 -0.698028 -0.001581 0.031389 -0.004714 0.031780 -0.001870 -0.001632 0.003551 -0.023910 0.004302 -0.012950 0.000354 0.012596 1.754353 1.541267 -0.021421 -0.020876 2.193764 -0.119586 1.528028 0.000249 62 H 2.264640 12.506270 25.923072 0.110657 1.040346 0.80235072E+01 0.79270585E+02 1.725584 1.681766 -1.088440 2.359869 0.996807 3.636733 10.402736 0.468986 1.321899 -0.699265 0.013995 -0.025163 -0.026322 0.039011 -0.004897 -0.007757 0.007265 -0.026620 0.002108 -0.017144 -0.001124 0.018268 1.713599 1.653142 -0.193496 -0.238091 1.667177 0.249821 1.820480 0.000397 63 H 1.418939 19.894734 1.327482 0.117359 0.869355 0.62673336E+01 0.58541860E+02 1.566392 1.512985 -0.940376 2.440910 0.997647 3.490678 9.889792 0.478745 1.369676 -0.689177 0.004396 -0.036014 0.006517 0.036862 -0.003602 -0.010459 -0.000945 -0.019593 0.000469 -0.016932 0.006415 0.010518 1.568813 1.306010 -0.033186 -0.013962 2.038245 -0.183171 1.362184 -0.000243 64 H 2.292948 -0.147017 23.461920 0.135020 1.145282 0.91959932E+01 0.92814664E+02 1.776933 1.748717 -0.860412 2.473505 0.998781 3.409023 9.453877 0.486650 1.247015 -0.718641 -0.024138 -0.010870 0.013921 0.029909 -0.001491 -0.006836 -0.016363 0.007029 -0.015273 -0.020924 0.005978 0.014947 1.780659 1.877445 0.093448 -0.329619 1.679749 -0.156510 1.784782 -0.000032 65 H 3.852719 -0.137114 23.315897 0.131419 1.090899 0.86154626E+01 0.86299601E+02 1.771111 1.730516 -0.941565 2.433015 0.997385 3.539903 10.062705 0.469107 1.303479 -0.704550 0.025834 -0.008546 0.007917 0.028339 -0.001064 0.004886 -0.015251 0.007410 -0.023052 -0.019899 0.005634 0.014265 1.789886 1.967248 -0.164714 0.328641 1.697421 -0.184563 1.704991 -0.000053 66 H 3.716133 2.349802 23.568119 0.113094 1.162102 0.91112279E+01 0.90551339E+02 1.705564 1.669781 -0.721025 2.531439 0.999568 3.278184 8.642955 0.537050 1.147555 -0.743415 0.028788 0.006726 0.016286 0.033752 -0.000332 0.007370 0.009780 0.007254 0.001675 -0.013258 0.001005 0.012253 1.698584 1.811942 0.006963 0.344906 1.581860 -0.014625 1.701949 0.000004 67 H 2.145746 2.329299 23.573429 0.112927 1.147174 0.89507056E+01 0.88496047E+02 1.688222 1.653240 -0.667387 2.554751 0.999857 3.238818 8.496494 0.540995 1.145107 -0.744363 -0.029470 0.006473 0.016091 0.034195 0.001025 -0.007368 0.010119 0.010466 0.002434 -0.014515 0.002004 0.012511 1.680728 1.803897 -0.012018 -0.352618 1.545207 -0.010149 1.693080 0.000005 68 H 0.925672 3.776491 21.967175 0.109367 1.084243 0.81390114E+01 0.80224048E+02 1.742150 1.669482 -0.913005 2.441658 0.998366 3.502351 9.815313 0.483894 1.284171 -0.708521 -0.033744 -0.012376 0.006419 0.036510 0.000186 -0.000936 -0.012753 0.014300 -0.030639 -0.019532 0.007166 0.012366 1.759662 2.166137 0.307867 -0.109323 1.674398 -0.063783 1.438450 0.000003 69 H 0.921425 5.577749 20.501635 0.114169 0.956293 0.70154722E+01 0.67399272E+02 1.665349 1.597965 -1.041438 2.384687 0.997159 3.623284 10.408605 0.467088 1.364926 -0.689822 -0.035732 0.013160 -0.011659 0.039823 -0.001415 0.001963 -0.007046 0.025929 -0.033345 -0.016561 -0.002234 0.018794 1.687902 2.026127 -0.194202 0.279492 1.555433 -0.079547 1.482144 0.000002 70 H 4.901530 5.866322 20.926429 0.117281 0.945968 0.67910744E+01 0.64236066E+02 1.611391 1.539873 -0.901666 2.453588 0.998933 3.419902 9.514367 0.494542 1.309370 -0.702226 0.034208 0.019584 -0.003946 0.039615 0.004160 0.003160 -0.004659 0.019997 -0.034586 -0.014527 -0.002243 0.016770 1.639886 2.002844 0.304184 -0.112158 1.560952 -0.058838 1.355862 -0.000001 71 H 4.886669 4.062866 22.365420 0.109730 1.093606 0.81430480E+01 0.79670457E+02 1.706617 1.635207 -0.814245 2.487645 0.999473 3.360437 9.154330 0.508401 1.231373 -0.721418 0.032347 -0.007149 0.011212 0.034974 0.004006 0.005283 -0.011147 0.012405 -0.025574 -0.018379 0.006390 0.011989 1.715389 2.092770 -0.160229 0.266454 1.545797 -0.083613 1.507600 0.000003 72 H 3.469853 3.905006 3.114273 0.126410 0.925336 0.66672634E+01 0.62704214E+02 1.581227 1.521467 -0.901782 2.460084 0.999198 3.349712 9.257968 0.500205 1.301993 -0.704018 -0.031881 -0.023156 0.015528 0.042352 0.006555 -0.003551 -0.006929 0.014361 -0.021365 -0.012594 -0.002319 0.014913 1.585273 1.783323 0.320719 -0.173470 1.482385 -0.151925 1.490110 -0.000006 73 H 3.188188 4.926902 1.038091 0.116475 1.056218 0.76788862E+01 0.74768485E+02 1.716053 1.622372 -1.090002 2.358819 0.997074 3.562758 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0.82625159E+01 0.82536203E+02 1.747230 1.734025 -1.114829 2.364974 0.995057 3.597292 10.471809 0.449308 1.364676 -0.691173 0.027316 0.006704 0.005267 0.028615 -0.000430 0.002491 0.002280 0.003095 -0.053285 -0.018189 0.007525 0.010664 1.741001 2.048567 0.143617 0.208353 1.557678 0.102064 1.616758 -0.000122 77 H 5.799601 -4.779021 25.442524 0.152524 0.878421 0.67831747E+01 0.64686891E+02 1.592520 1.585102 -1.005961 2.422269 0.996314 3.461424 9.939804 0.462392 1.389033 -0.686112 -0.003525 -0.030677 0.010229 0.032529 -0.001794 -0.004945 -0.008746 -0.003125 -0.046609 -0.019384 0.007276 0.012108 1.588299 1.389223 0.038277 -0.016400 1.892863 -0.270644 1.482811 -0.000074 78 H 6.936168 6.295927 1.194734 0.108902 1.137398 0.85170074E+01 0.83564393E+02 1.695264 1.628816 -0.871623 2.455793 0.999263 3.303309 8.767299 0.534421 1.168122 -0.737163 0.028988 0.012123 -0.010931 0.033267 0.008889 0.002396 -0.008913 0.020237 0.009573 -0.018889 0.006874 0.012015 1.692251 1.885153 0.298272 -0.181669 1.580508 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-0.065163 1.256471 -0.050191 1.108094 0.000034 115 H 2.398395 15.315789 2.304509 0.297107 0.570729 0.36392564E+01 0.30353419E+02 1.302105 1.243366 -1.164728 2.423503 0.998896 2.899751 8.358901 0.460993 1.593002 -0.648787 0.001804 -0.011844 0.019838 0.023175 -0.000884 0.001967 -0.001787 -0.014798 -0.011718 -0.006793 -0.002882 0.009675 1.350008 1.115112 -0.064683 0.078953 1.214517 -0.260176 1.720394 0.000009 116 H 4.362263 11.892626 22.583127 0.167804 0.925794 0.72325365E+01 0.70015174E+02 1.644281 1.633009 -1.101412 2.381963 0.996783 3.448090 9.942679 0.457601 1.382667 -0.687606 -0.022303 -0.003882 0.020167 0.030318 0.009987 -0.011197 0.004573 0.007156 -0.009214 -0.017232 0.002045 0.015187 1.643037 1.662468 0.074411 -0.259276 1.395210 -0.089491 1.871434 0.017303 117 H 5.296427 11.299787 21.468042 0.171514 0.843560 0.63499886E+01 0.59815372E+02 1.574462 1.552699 -1.100857 2.387803 0.995943 3.437700 9.946481 0.456702 1.423748 -0.679037 0.009822 -0.024577 -0.012815 0.029406 0.003539 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0.869355 0.62673344E+01 0.58541848E+02 1.566390 1.512984 -0.940368 2.440913 0.997647 3.490673 9.889764 0.478747 1.369673 -0.689178 -0.004396 0.036014 -0.006516 0.036861 -0.003601 -0.010459 -0.000944 -0.019592 0.000468 -0.016932 0.006415 0.010517 1.568811 1.306008 -0.033187 -0.013961 2.038243 -0.183169 1.362181 -0.000244 124 H 4.784052 12.816149 3.087724 0.135020 1.145275 0.91959117E+01 0.92813617E+02 1.776924 1.748709 -0.860401 2.473510 0.998781 3.409007 9.453815 0.486651 1.247015 -0.718641 0.024138 0.010870 -0.013921 0.029910 -0.001491 -0.006836 -0.016363 0.007029 -0.015272 -0.020924 0.005977 0.014947 1.780651 1.877436 0.093447 -0.329617 1.679742 -0.156508 1.784774 -0.000031 125 H 3.224281 12.806246 3.233747 0.131419 1.090898 0.86154450E+01 0.86299371E+02 1.771109 1.730514 -0.941562 2.433017 0.997385 3.539897 10.062681 0.469108 1.303478 -0.704550 -0.025834 0.008546 -0.007917 0.028339 -0.001064 0.004886 -0.015251 0.007410 -0.023052 -0.019899 0.005634 0.014265 1.789884 1.967245 -0.164713 0.328640 1.697419 -0.184562 1.704989 -0.000053 126 H 3.360867 10.319330 2.981525 0.113094 1.162099 0.91111962E+01 0.90550932E+02 1.705560 1.669778 -0.721024 2.531439 0.999568 3.278179 8.642933 0.537051 1.147554 -0.743415 -0.028788 -0.006726 -0.016286 0.033752 -0.000332 0.007370 0.009780 0.007254 0.001675 -0.013258 0.001005 0.012253 1.698580 1.811937 0.006963 0.344905 1.581857 -0.014625 1.701945 0.000004 127 H 4.931254 10.339833 2.976215 0.112927 1.147170 0.89506639E+01 0.88495522E+02 1.688218 1.653236 -0.667386 2.554752 0.999857 3.238811 8.496467 0.540996 1.145106 -0.744363 0.029470 -0.006473 -0.016091 0.034195 0.001025 -0.007368 0.010119 0.010467 0.002434 -0.014515 0.002004 0.012511 1.680724 1.803892 -0.012018 -0.352617 1.545203 -0.010149 1.693076 0.000005 128 H 6.151328 8.892641 4.582469 0.109367 1.084241 0.81389955E+01 0.80223840E+02 1.742148 1.669479 -0.913003 2.441659 0.998366 3.502347 9.815294 0.483895 1.284170 -0.708521 0.033744 0.012376 -0.006419 0.036511 0.000186 -0.000936 -0.012753 0.014301 -0.030639 -0.019533 0.007166 0.012366 1.759659 2.166133 0.307866 -0.109322 1.674396 -0.063783 1.438448 0.000003 129 H 6.155575 7.091383 6.048009 0.114169 0.956291 0.70154613E+01 0.67399142E+02 1.665348 1.597964 -1.041437 2.384688 0.997159 3.623281 10.408595 0.467088 1.364926 -0.689822 0.035732 -0.013160 0.011659 0.039823 -0.001415 0.001963 -0.007046 0.025929 -0.033344 -0.016561 -0.002234 0.018794 1.687900 2.026126 -0.194202 0.279491 1.555433 -0.079547 1.482143 0.000002 130 H 2.175470 6.802810 5.623215 0.117281 0.945967 0.67910645E+01 0.64235947E+02 1.611390 1.539871 -0.901666 2.453588 0.998933 3.419899 9.514356 0.494542 1.309370 -0.702226 -0.034209 -0.019584 0.003946 0.039615 0.004160 0.003160 -0.004659 0.019997 -0.034585 -0.014527 -0.002243 0.016770 1.639885 2.002842 0.304183 -0.112158 1.560951 -0.058838 1.355862 -0.000001 131 H 2.190332 8.606266 4.184224 0.109730 1.093603 0.81430165E+01 0.79670069E+02 1.706614 1.635204 -0.814242 2.487646 0.999473 3.360431 9.154308 0.508401 1.231373 -0.721419 -0.032348 0.007149 -0.011212 0.034974 0.004006 0.005283 -0.011147 0.012405 -0.025574 -0.018379 0.006390 0.011989 1.715385 2.092765 -0.160229 0.266454 1.545794 -0.083613 1.507597 0.000003 132 H 3.607147 8.764126 23.435371 0.126410 0.925336 0.66672653E+01 0.62704239E+02 1.581228 1.521467 -0.901784 2.460083 0.999198 3.349713 9.257973 0.500205 1.301993 -0.704018 0.031881 0.023156 -0.015528 0.042352 0.006555 -0.003552 -0.006929 0.014361 -0.021364 -0.012594 -0.002319 0.014913 1.585273 1.783323 0.320719 -0.173470 1.482385 -0.151925 1.490111 -0.000005 133 H 3.888812 7.742230 25.511553 0.116474 1.056220 0.76789000E+01 0.74768650E+02 1.716055 1.622373 -1.090001 2.358819 0.997074 3.562760 9.999083 0.489386 1.285386 -0.706715 0.031097 0.006385 0.014695 0.034982 0.001914 0.000801 -0.012819 0.022047 0.002532 -0.019655 0.008853 0.010802 1.744891 2.154489 0.175823 0.375853 1.387472 0.051391 1.692712 0.000060 134 H 1.457862 14.078322 0.650466 0.109286 1.160802 0.91197516E+01 0.90713156E+02 1.708593 1.673643 -0.717319 2.528633 0.999683 3.293556 8.704690 0.534620 1.151791 -0.742272 -0.027844 -0.013718 0.002815 0.031168 0.007334 -0.003489 0.005903 0.002708 0.000401 -0.011489 0.003832 0.007657 1.703344 1.771180 0.326632 -0.084951 1.765391 -0.127477 1.573460 -0.000016 135 H 3.014802 14.136679 0.469929 0.113422 1.116505 0.85063195E+01 0.83407645E+02 1.686805 1.632982 -0.625422 2.573799 0.999949 3.245010 8.601234 0.531361 1.175580 -0.736218 0.030112 -0.012710 -0.004650 0.033014 -0.005226 0.001339 0.008589 0.007712 -0.017924 -0.013285 0.003157 0.010128 1.693608 1.859652 -0.407314 0.046710 1.714722 -0.053295 1.506451 -0.000012 136 H 0.321296 16.204707 1.253143 0.148383 1.026478 0.82625647E+01 0.82536806E+02 1.747235 1.734029 -1.114833 2.364971 0.995057 3.597300 10.471837 0.449308 1.364675 -0.691173 -0.027316 -0.006704 -0.005267 0.028615 -0.000430 0.002491 0.002280 0.003095 -0.053285 -0.018189 0.007525 0.010664 1.741007 2.048573 0.143618 0.208357 1.557683 0.102065 1.616765 -0.000121 137 H 1.277399 17.448153 1.107120 0.152525 0.878420 0.67831517E+01 0.64686611E+02 1.592517 1.585099 -1.005961 2.422270 0.996314 3.461418 9.939779 0.462393 1.389032 -0.686112 0.003525 0.030677 -0.010228 0.032529 -0.001794 -0.004945 -0.008746 -0.003125 -0.046609 -0.019384 0.007276 0.012108 1.588297 1.389220 0.038277 -0.016400 1.892859 -0.270645 1.482811 -0.000074 138 H 0.140832 6.373205 25.354910 0.108902 1.137397 0.85169995E+01 0.83564290E+02 1.695262 1.628815 -0.871622 2.455794 0.999263 3.303308 8.767293 0.534421 1.168122 -0.737163 -0.028988 -0.012123 0.010931 0.033267 0.008889 0.002396 -0.008913 0.020237 0.009573 -0.018889 0.006874 0.012015 1.692249 1.885151 0.298271 -0.181668 1.580507 -0.139118 1.611090 -0.000002 139 H 6.944660 7.321258 23.246868 0.118421 0.944334 0.66824325E+01 0.62613980E+02 1.579965 1.504910 -0.799252 2.503331 0.999745 3.289036 8.947421 0.514342 1.270918 -0.711321 -0.036461 -0.003606 -0.017631 0.040661 0.007549 0.005215 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81.009347 0.625952 0.422800 -1.056343 0.075967 0.012857 -0.024834 0.080951 0.025378 -0.029966 -0.022218 0.038560 0.025973 -0.037873 -0.018317 0.056190 8.444234 8.022056 -0.433734 -0.354324 6.843921 -1.609726 10.466724 0.009623 143 C 4.309185 16.108666 11.144479 0.126333 28.608633 0.40642147E+03 0.93681822E+04 8.251164 6.833274 0.002272 2.024986 0.999477 25.849798 72.891615 0.616758 0.430836 -1.058244 -0.013461 0.016012 -0.025278 0.032811 -0.010361 0.023128 -0.027122 0.015633 0.071586 -0.032764 -0.016189 0.048953 8.954273 5.662782 -0.105879 2.709116 9.289785 -2.093963 11.910253 0.026037 144 C 4.280170 14.754693 11.389797 -0.177292 31.854732 0.46296661E+03 0.11074211E+05 8.683519 7.171286 0.230666 2.036257 0.999690 30.293776 88.299213 0.614706 0.416558 -1.062438 0.012554 -0.012767 0.035394 0.039665 0.000893 0.009398 0.023156 0.018136 0.030109 -0.028672 0.001433 0.027240 9.224705 6.142681 0.245855 2.890909 10.430938 -1.742754 11.100495 -0.000186 145 C 4.832176 14.220177 12.560637 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9.023972 6.375966 -0.252869 2.602031 9.786995 -2.441733 10.908956 0.001692 148 C 4.909315 16.935942 12.098673 -0.126934 29.734747 0.45268277E+03 0.10780786E+05 8.422960 7.197651 0.053069 2.003256 0.998183 29.322220 85.622050 0.599281 0.429160 -1.053260 0.014521 -0.010150 0.018248 0.025434 -0.001643 -0.012792 -0.009106 -0.018343 -0.054871 -0.026626 0.006063 0.020563 8.915971 6.229591 0.070153 2.837930 8.883957 -1.492478 11.634365 0.005579 149 C 5.965911 14.475105 14.780187 0.557934 22.319209 0.26950639E+03 0.56937303E+04 7.309431 5.820054 -0.014134 2.037024 0.999463 23.266059 66.079978 0.615123 0.471320 -1.018788 0.009461 -0.026182 0.050332 0.057518 0.027768 -0.041241 -0.006692 0.125605 -0.152856 -0.062290 -0.043003 0.105293 8.179993 5.500734 -1.339914 2.230980 8.219290 -1.577411 10.819956 -0.001848 150 C 6.557548 8.642756 17.003719 -0.376042 31.773578 0.52194107E+03 0.12883982E+05 8.805695 7.589352 -0.328896 1.863485 0.998171 32.431360 96.497617 0.599595 0.413827 -1.062601 -0.004350 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-0.106153 -0.155279 0.009190 0.146089 9.968350 7.003252 -0.233905 0.172532 15.175821 -1.207181 7.725978 -0.000287 178 C 2.928463 2.371057 23.002612 -0.112198 25.688923 0.36677090E+03 0.82926096E+04 7.705900 6.410254 -0.132009 1.973128 0.997895 27.642835 78.820182 0.644797 0.420133 -1.058166 0.000373 -0.053091 -0.089840 0.104355 0.001884 0.001211 0.071855 -0.034951 -0.025925 -0.066873 -0.013207 0.080080 8.762817 5.737462 -0.196666 -0.033682 13.674387 -0.187586 6.876602 -0.000031 179 C 2.910062 3.653030 22.208777 0.089825 30.976573 0.40481636E+03 0.92982509E+04 8.628939 6.749305 0.065078 2.040195 0.999578 26.006792 72.598439 0.631934 0.421979 -1.066465 0.003531 -0.027390 -0.003721 0.027866 0.001976 -0.002066 -0.044243 -0.062575 0.001767 -0.031960 -0.030696 0.062656 9.758836 9.505687 0.197063 0.485841 13.821675 -3.383243 5.949147 -0.000009 180 C 1.732450 4.166316 21.717609 -0.158224 30.667046 0.45157323E+03 0.10756255E+05 8.541339 7.142524 0.069316 1.991307 0.999245 30.105453 88.143883 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30.151315 0.44155739E+03 0.10475068E+05 8.550375 7.155901 -0.067664 1.955270 0.999601 29.447611 86.478994 0.593695 0.434883 -1.047327 -0.019262 -0.011095 0.009338 0.024111 0.010338 -0.000301 0.019629 0.003364 -0.051132 -0.028838 0.004973 0.023865 9.059293 10.194973 -0.557135 0.730732 10.380195 -2.806059 6.602710 -0.000015 184 C 4.096875 4.338979 21.956556 -0.161709 30.207810 0.44315668E+03 0.10481442E+05 8.383450 7.026486 0.190703 2.027699 0.999705 29.858281 86.441914 0.619858 0.417783 -1.062029 0.003628 0.022821 -0.029216 0.037250 -0.014965 0.016238 -0.000206 0.038037 -0.066384 -0.027699 -0.011472 0.039171 8.837064 9.673427 1.251859 0.181732 10.581818 -2.571358 6.255948 0.000008 185 C 2.946863 6.984217 19.516643 0.553248 24.340319 0.27257137E+03 0.57800253E+04 7.675705 5.819065 -0.226060 1.953624 0.998956 23.806820 67.943178 0.620011 0.465862 -1.020832 -0.003254 0.052219 -0.018032 0.055341 -0.003639 -0.002386 0.075998 -0.038407 0.068702 -0.061088 -0.030759 0.091846 8.675992 9.859595 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5.241791 2.843467 -0.089706 30.315324 0.43785296E+03 0.10347759E+05 8.554648 7.116675 0.049835 1.997070 0.999548 29.138198 84.935683 0.597490 0.433768 -1.049779 -0.012058 -0.007810 -0.030166 0.033413 -0.006652 0.004999 0.020128 0.037842 -0.036867 -0.033818 0.007532 0.026286 9.007967 8.862411 1.173031 0.637555 6.521363 -2.017006 11.640127 -0.000051 195 C 1.355246 -3.584831 18.021898 -0.421952 30.630195 0.55549851E+03 0.13883052E+05 8.466557 7.781234 -0.326719 1.869237 0.997111 32.521270 96.351582 0.599596 0.408738 -1.069315 0.092175 -0.034231 -0.061895 0.116185 -0.072454 0.022663 0.054724 0.011332 -0.181495 -0.108918 0.003099 0.105819 8.908862 9.362621 -0.493874 -2.440839 7.419008 0.261899 9.944956 0.013626 196 C 3.415360 -4.008981 16.641051 -0.142370 26.128583 0.40241960E+03 0.93134032E+04 7.772520 6.735835 -0.189990 1.960510 0.995484 28.067950 81.009153 0.625953 0.422800 -1.056343 -0.075967 -0.012857 0.024835 0.080951 0.025378 -0.029966 -0.022219 0.038559 0.025979 -0.037874 -0.018316 0.056190 8.444219 8.022050 -0.433734 -0.354329 6.843917 -1.609712 10.466689 0.009624 197 C 2.767815 -3.439534 15.405165 0.126331 28.608689 0.40642261E+03 0.93682143E+04 8.251172 6.833283 0.002270 2.024985 0.999477 25.849838 72.891736 0.616758 0.430836 -1.058244 0.013461 -0.016012 0.025278 0.032811 -0.010361 0.023129 -0.027122 0.015632 0.071585 -0.032764 -0.016189 0.048953 8.954278 5.662785 -0.105875 2.709112 9.289797 -2.093956 11.910251 0.026037 198 C 2.796830 -2.085561 15.159847 -0.177291 31.854855 0.46296866E+03 0.11074262E+05 8.683497 7.171268 0.230667 2.036257 0.999690 30.293869 88.299226 0.614712 0.416554 -1.062442 -0.012554 0.012767 -0.035394 0.039665 0.000893 0.009398 0.023156 0.018136 0.030109 -0.028673 0.001433 0.027240 9.224680 6.142666 0.245863 2.890898 10.430913 -1.742732 11.100462 -0.000187 199 C 2.244824 -1.551045 13.989007 -0.125204 31.712442 0.46400046E+03 0.11156487E+05 8.810080 7.302969 -0.058015 1.944156 0.999541 30.530016 90.572967 0.590997 0.431034 -1.048554 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0.10780784E+05 8.422958 7.197651 0.053070 2.003257 0.998183 29.322216 85.622028 0.599281 0.429160 -1.053260 -0.014521 0.010150 -0.018248 0.025433 -0.001643 -0.012792 -0.009106 -0.018343 -0.054871 -0.026626 0.006063 0.020563 8.915968 6.229589 0.070154 2.837925 8.883959 -1.492473 11.634355 0.005579 203 C 1.111089 -1.805973 11.769457 0.557932 22.319289 0.26950755E+03 0.56937607E+04 7.309446 5.820066 -0.014135 2.037023 0.999463 23.266101 66.080117 0.615123 0.471320 -1.018788 -0.009461 0.026182 -0.050331 0.057517 0.027768 -0.041241 -0.006692 0.125605 -0.152855 -0.062290 -0.043003 0.105293 8.180010 5.500744 -1.339911 2.230987 8.219299 -1.577407 10.819989 -0.001841 204 C 0.519452 4.026376 9.545925 -0.376042 31.773620 0.52194170E+03 0.12884002E+05 8.805706 7.589359 -0.328901 1.863483 0.998171 32.431387 96.497740 0.599595 0.413828 -1.062601 0.004350 0.138885 -0.037679 0.143971 0.012932 0.005301 -0.146806 -0.018184 -0.106153 -0.155279 0.009190 0.146089 9.968362 7.003255 0.233907 -0.172536 15.175850 -1.207177 7.725982 -0.000289 205 C 0.610037 6.507991 9.727790 -0.112197 25.688902 0.36677049E+03 0.82925964E+04 7.705892 6.410248 -0.132006 1.973130 0.997895 27.642802 78.820017 0.644798 0.420133 -1.058167 -0.000373 -0.053091 -0.089839 0.104355 -0.001884 -0.001211 0.071856 -0.034951 -0.025924 -0.066873 -0.013207 0.080080 8.762812 5.737454 0.196666 0.033680 13.674388 -0.187582 6.876592 -0.000032 206 C 0.628438 7.789964 8.933955 0.089826 30.976544 0.40481597E+03 0.92982392E+04 8.628933 6.749301 0.065082 2.040196 0.999578 26.006775 72.598366 0.631934 0.421979 -1.066465 -0.003531 -0.027390 -0.003720 0.027866 -0.001976 0.002066 -0.044242 -0.062575 0.001767 -0.031960 -0.030696 0.062656 9.758832 9.505678 -0.197062 -0.485842 13.821680 -3.383237 5.949138 -0.000007 207 C 1.806050 8.303250 8.442787 -0.158224 30.667033 0.45157298E+03 0.10756247E+05 8.541336 7.142522 0.069317 1.991307 0.999245 30.105442 88.143836 0.606969 0.423649 -1.055834 -0.000776 0.025620 -0.031789 0.040835 -0.019245 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0.10347756E+05 8.554645 7.116674 0.049835 1.997070 0.999548 29.138199 84.935686 0.597490 0.433768 -1.049779 0.012058 -0.007810 -0.030167 0.033413 0.006652 -0.004999 0.020128 0.037842 -0.036867 -0.033817 0.007532 0.026286 9.007962 8.862412 -1.173027 -0.637563 6.521350 -2.016992 11.640125 -0.000053 222 C 4.893746 12.117029 21.802568 -0.421950 30.630083 0.55549538E+03 0.13882952E+05 8.466529 7.781205 -0.326711 1.869241 0.997111 32.521197 96.351254 0.599598 0.408738 -1.069316 0.092176 0.034231 0.061896 0.116186 0.072455 -0.022663 0.054724 0.011332 -0.181494 -0.108918 0.003099 0.105819 8.908834 9.362603 0.493879 2.440834 7.418985 0.261906 9.944915 0.013627 223 C 6.953860 12.541179 23.183415 -0.142368 26.128498 0.40241785E+03 0.93133518E+04 7.772499 6.735816 -0.189985 1.960513 0.995484 28.067897 81.008931 0.625955 0.422800 -1.056344 -0.075967 0.012858 -0.024836 0.080952 -0.025377 0.029965 -0.022219 0.038560 0.025979 -0.037873 -0.018316 0.056189 8.444195 8.022037 0.433727 0.354345 6.843894 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9.018146 9.996188 -0.513608 0.859520 10.759706 -2.762978 6.298543 -0.000002 235 C 5.353043 7.409200 5.700209 -0.100519 31.060474 0.46555888E+03 0.11202000E+05 8.749743 7.358694 -0.131950 1.930345 0.999466 30.052520 89.153423 0.583616 0.436172 -1.045578 -0.010605 0.014495 -0.016589 0.024450 -0.011609 0.001728 0.011472 0.018189 -0.037843 -0.021959 0.000504 0.021456 9.302891 10.257650 1.215711 0.312507 11.066874 -2.724921 6.584147 -0.000017 236 C 4.147830 6.797302 6.037389 -0.014447 33.912505 0.45803674E+03 0.10886060E+05 9.181717 7.217739 -0.133602 1.968689 0.998771 27.620751 79.271479 0.604230 0.426514 -1.060156 -0.003016 0.025003 -0.036658 0.044476 0.001567 0.000315 0.023102 -0.010212 -0.033714 -0.025848 0.000436 0.025412 10.188170 10.773022 0.132782 0.410701 12.286727 -4.191628 7.504759 0.000188 237 C 2.975878 7.241502 5.445332 -0.088042 30.151291 0.44155692E+03 0.10475053E+05 8.550371 7.155897 -0.067664 1.955270 0.999601 29.447589 86.478909 0.593696 0.434883 -1.047327 0.019262 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7.197999 5.703228 -0.050142 2.053973 0.999253 21.916960 61.266783 0.614468 0.479869 -1.016532 -0.039975 0.036236 -0.057971 0.079194 0.001115 0.015014 0.050439 -0.069393 -0.091372 -0.059098 -0.015738 0.074836 7.961508 8.216170 -0.220964 0.045843 5.316817 -2.418547 10.351536 0.000144 241 C 1.699895 8.152333 23.153945 -0.037024 33.423810 0.44951778E+03 0.10587072E+05 8.946766 7.047369 -0.041305 1.994665 0.999154 27.350409 77.029725 0.627681 0.414322 -1.072560 0.007980 -0.018471 0.049221 0.053175 -0.006339 -0.005013 0.007465 0.009801 -0.016920 -0.011535 -0.002547 0.014082 9.850556 9.237599 0.995563 1.216267 6.708167 -3.049506 13.605902 0.000145 242 C 2.910770 8.280574 23.817686 -0.072184 29.555224 0.42123939E+03 0.98434214E+04 8.357590 6.921893 0.052028 2.000462 0.999652 28.609636 82.489624 0.614521 0.426532 -1.055906 -0.016269 -0.002520 0.021323 0.026939 0.004235 -0.019278 0.015613 -0.009201 -0.052755 -0.034022 0.012728 0.021294 8.876771 9.092410 1.068546 2.045318 5.833738 -1.915780 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0.015488 -0.051958 -0.010200 0.062157 8.239826 5.658656 -0.364700 0.540435 7.262824 0.223523 11.797997 -0.000155 246 C 1.113212 16.635268 1.612094 -0.380365 28.816113 0.53484984E+03 0.13283655E+05 8.225393 7.707239 -0.427872 1.843823 0.996853 32.185538 96.062826 0.592139 0.416483 -1.060892 0.092335 -0.073617 -0.057350 0.131279 -0.082636 -0.002909 -0.014890 0.047636 -0.449243 -0.151218 -0.009798 0.161016 8.514386 8.488022 -1.522804 -0.600852 7.451529 0.401767 9.603607 -0.000979 247 C 0.837917 6.852129 24.967285 -0.172465 30.809106 0.43570064E+03 0.10254541E+05 8.467201 6.946833 0.239088 2.040851 0.999824 29.845233 86.001911 0.626558 0.415352 -1.064298 -0.013108 0.040199 -0.031675 0.052831 0.017048 -0.018324 -0.011458 0.029186 -0.019661 -0.020862 -0.015578 0.036440 8.999456 8.963980 0.925730 2.206200 5.884425 -1.638565 12.149964 -0.000040 248 C 0.668776 7.427341 23.706177 -0.089706 30.315321 0.43785300E+03 0.10347761E+05 8.554649 7.116676 0.049834 1.997070 0.999548 29.138204 84.935716 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1.367767 7.129761 1.364104 11.610014 0.056361 292 O 0.936287 -0.550722 11.686357 -0.618256 36.797762 0.61588444E+03 0.15283137E+05 8.754991 7.682009 0.466005 2.183244 0.996847 28.636379 75.923805 0.686928 0.359320 -1.141273 0.021219 -0.040061 -0.025759 0.052141 -0.027849 -0.029623 -0.030853 -0.010116 -0.281639 -0.108245 0.032840 0.075405 9.375808 8.373839 -3.265434 0.437058 11.838869 -1.890581 7.914716 0.031620 293 O 6.561794 -5.390026 18.626434 -0.676854 41.537763 0.68721110E+03 0.17463691E+05 9.433898 8.088393 0.320321 2.143624 0.997011 28.705969 76.117731 0.675141 0.356998 -1.147251 -0.041989 0.001401 -0.007170 0.042620 -0.041304 0.033008 -0.009518 0.029019 -0.088784 -0.046778 -0.022572 0.069350 10.100781 9.390571 3.843475 2.097786 11.644544 3.437256 9.267228 0.244870 294 O 6.457055 -3.159851 19.734085 -0.674342 40.492612 0.69602526E+03 0.17765791E+05 9.334009 8.183196 0.209476 2.105717 0.996782 28.942164 77.220505 0.665111 0.360788 -1.142831 -0.058363 0.006773 0.006388 0.059101 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2.076034 0.995546 30.705085 83.299360 0.649317 0.356479 -1.146752 0.011885 -0.028034 -0.072567 0.078697 -0.001233 -0.011865 -0.015238 -0.007722 -0.000305 -0.019874 0.000284 0.019591 11.977961 18.814009 0.097985 -4.229333 8.495530 -0.009780 8.624344 0.027017 298 O 6.497394 2.673796 7.523373 -0.812814 48.812952 0.83488688E+03 0.22304335E+05 10.580979 8.945377 0.075057 2.035789 0.995995 31.064171 84.826293 0.637887 0.359419 -1.143782 -0.015555 -0.045863 -0.059409 0.076648 0.010641 0.011470 -0.013229 -0.013801 0.014996 -0.024607 0.006642 0.017965 11.923309 16.104325 -1.164481 4.760362 8.275299 -1.581265 11.390304 0.024796 299 O 1.667341 11.570809 5.771362 -0.643518 41.946762 0.64858883E+03 0.16335341E+05 9.598216 7.912803 0.321975 2.123930 0.997254 29.384546 78.977952 0.671777 0.362012 -1.136976 -0.019721 0.002798 0.035344 0.040570 0.058623 -0.052644 0.044521 0.055792 -0.013439 -0.106234 0.030330 0.075904 10.683960 14.441252 2.898071 -3.664841 10.154369 -1.461386 7.456258 0.001238 300 O 6.570287 11.667951 5.945527 -0.622766 41.159121 0.61375091E+03 0.15208073E+05 9.401162 7.630915 0.466000 2.178545 0.998096 28.649818 75.759119 0.694755 0.355789 -1.144765 0.021077 0.012799 0.041071 0.047905 -0.059848 0.051242 0.056834 0.037381 -0.024044 -0.113713 0.045139 0.068574 10.564163 14.787791 -2.910855 3.273487 10.256125 -1.550453 6.648573 0.000491 301 O 3.875365 -0.418131 18.418019 -0.512989 25.248283 0.38281837E+03 0.84935222E+04 6.826862 6.034066 0.410512 2.232756 0.997646 24.924452 63.915059 0.774021 0.356663 -1.135499 0.040686 -0.003151 -0.016824 0.044140 0.029559 -0.072606 -0.014882 0.047952 -0.035045 -0.067276 -0.026774 0.094049 7.222104 8.493322 1.228335 -1.961702 5.131484 -1.061597 8.041505 0.000877 302 O 6.089759 -0.642114 18.639443 -0.490834 32.209107 0.50764763E+03 0.12009795E+05 8.010179 7.018330 0.374235 2.206053 0.995419 26.159503 67.844852 0.711535 0.363862 -1.137055 -0.000597 -0.018913 0.001181 0.018959 -0.017062 0.049307 0.055058 -0.061345 -0.111625 -0.096026 0.019428 0.076598 8.568175 8.834848 -1.642316 3.293308 7.141320 -1.678919 9.728357 0.001150 303 O 3.112465 -0.997448 9.800005 -0.747789 46.001269 0.81402389E+03 0.21579144E+05 10.134547 8.830121 0.114876 2.064114 0.994119 30.090095 81.469804 0.643253 0.359193 -1.145588 -0.036222 -0.041512 -0.006042 0.055424 0.001952 -0.011501 -0.004404 -0.029058 -0.044659 -0.023265 0.000370 0.022895 11.123469 16.764129 3.316203 0.545505 8.641976 -0.613133 7.964303 0.100939 304 O 5.609938 -1.060862 9.488046 -0.726335 42.707559 0.78508028E+03 0.20618507E+05 9.625590 8.660889 0.323903 2.124860 0.996271 30.002017 80.778226 0.650910 0.358296 -1.146630 0.014432 -0.038306 -0.023171 0.047037 0.008689 -0.002427 -0.002336 -0.046508 -0.091211 -0.030694 -0.009438 0.040132 10.358653 14.528683 -2.914820 -1.560340 9.286751 0.793962 7.260525 0.180431 305 O 4.381371 1.161788 9.286534 -0.794870 46.801976 0.82273246E+03 0.21923758E+05 10.294665 8.880944 0.120703 2.040742 0.996728 31.273173 85.601360 0.639380 0.359493 -1.142441 0.002017 -0.016172 -0.055141 0.057499 0.000905 -0.004231 -0.008347 0.042194 -0.031609 -0.022005 -0.004922 0.026927 11.520557 7.808893 -0.461949 1.280682 14.390938 -6.144068 12.361841 0.098595 306 O 4.427371 19.382216 2.468055 -0.546225 33.218146 0.56347291E+03 0.13682819E+05 8.145522 7.367173 0.473787 2.208644 0.996420 27.451029 72.130023 0.698302 0.361210 -1.139132 0.000262 -0.009344 -0.019188 0.021343 -0.018351 0.016495 0.056370 0.074824 0.025280 -0.083377 0.036635 0.046742 8.533321 6.860586 -0.418749 -1.367771 7.129553 1.364335 11.609824 0.056432 307 O 4.474787 17.356788 1.588465 -0.618252 36.797356 0.61587149E+03 0.15282721E+05 8.754908 7.681913 0.466319 2.183346 0.996849 28.636115 75.922629 0.686935 0.359319 -1.141275 0.021220 0.040060 0.025762 0.052142 0.027843 0.029621 -0.030852 -0.010128 -0.281658 -0.108248 0.032844 0.075404 9.375723 8.373825 3.265435 -0.437084 11.838899 -1.890648 7.914445 0.031668 308 O 3.023294 13.922224 21.198032 -0.676894 41.538682 0.68722819E+03 0.17464236E+05 9.434041 8.088495 0.320300 2.143613 0.997011 28.706289 76.118855 0.675137 0.356998 -1.147251 -0.041991 -0.001399 0.007170 0.042622 0.041298 -0.033004 -0.009516 0.029019 -0.088763 -0.046770 -0.022569 0.069339 10.100946 9.390714 -3.843552 -2.097839 11.644738 3.437348 9.267386 0.244838 309 O 2.918555 11.692049 20.090381 -0.674382 40.493585 0.69604469E+03 0.17766415E+05 9.334164 8.183313 0.209452 2.105705 0.996782 28.942514 77.221764 0.665106 0.360788 -1.142830 -0.058365 -0.006774 -0.006391 0.059104 0.007860 -0.035327 0.015103 0.035285 0.023059 -0.039726 -0.006780 0.046506 9.989690 9.170452 3.695748 1.542857 12.427778 2.460086 8.370839 0.214420 310 O 4.752206 13.391519 19.473633 -0.683797 41.270385 0.72467071E+03 0.18657500E+05 9.414398 8.321078 0.326111 2.134802 0.997166 29.201251 77.881749 0.663963 0.358302 -1.146458 -0.002467 0.037484 -0.026365 0.045894 0.016499 -0.005431 0.039893 -0.083762 -0.038245 -0.047027 -0.022427 0.069453 10.362031 10.006151 1.654020 -4.100916 7.208192 -2.307795 13.871750 0.238397 311 O 4.054413 15.436586 3.875186 -0.809749 48.444795 0.82427493E+03 0.21965079E+05 10.553186 8.891760 0.025616 2.019798 0.995512 31.315854 85.590373 0.639015 0.359695 -1.142805 -0.010084 0.049861 -0.023717 0.056128 -0.007524 0.007021 -0.023659 0.015183 0.060991 -0.029636 -0.004536 0.034172 12.125747 8.283470 -0.257896 1.254294 16.436108 -6.202811 11.657664 0.018149 312 O 5.436551 14.184434 5.583390 -0.798672 48.926279 0.80535065E+03 0.21310871E+05 10.535354 8.749692 0.193447 2.076041 0.995547 30.705285 83.299830 0.649319 0.356477 -1.146754 0.011886 0.028032 0.072571 0.078699 0.001231 0.011870 -0.015231 -0.007726 -0.000315 -0.019872 0.000286 0.019587 11.977992 18.814102 -0.098066 4.229292 8.495578 -0.009811 8.624297 0.026984 313 O 2.958894 14.132270 5.751449 -0.812846 48.814284 0.83491490E+03 0.22305279E+05 10.581187 8.945541 0.075032 2.035776 0.995995 31.064576 84.827868 0.637879 0.359420 -1.143781 -0.015556 0.045859 0.059413 0.076648 -0.010638 -0.011475 -0.013223 -0.013802 0.014991 -0.024605 0.006646 0.017959 11.923560 16.104739 1.164566 -4.760492 8.275478 -1.581329 11.390463 0.024772 314 O 5.205841 5.235257 7.503460 -0.643517 41.946718 0.64858803E+03 0.16335315E+05 9.598210 7.912798 0.321974 2.123931 0.997254 29.384526 78.977884 0.671777 0.362012 -1.136976 -0.019721 -0.002797 -0.035342 0.040569 -0.058623 0.052643 0.044521 0.055792 -0.013437 -0.106233 0.030330 0.075903 10.683952 14.441240 -2.898063 3.664836 10.154358 -1.461382 7.456258 0.001236 315 O 3.031787 5.138115 7.329295 -0.622767 41.159169 0.61375172E+03 0.15208099E+05 9.401171 7.630922 0.465997 2.178544 0.998096 28.649830 75.759174 0.694754 0.355789 -1.144764 0.021078 -0.012799 -0.041070 0.047904 0.059848 -0.051242 0.056835 0.037380 -0.024041 -0.113712 0.045139 0.068573 10.564176 14.787803 2.910850 -3.273502 10.256138 -1.550456 6.648587 0.000495 316 O 0.336865 8.950329 21.406447 -0.512988 25.248283 0.38281838E+03 0.84935224E+04 6.826861 6.034065 0.410514 2.232757 0.997646 24.924456 63.915063 0.774021 0.356663 -1.135499 0.040687 0.003151 0.016823 0.044140 -0.029559 0.072606 -0.014883 0.047951 -0.035046 -0.067276 -0.026773 0.094049 7.222102 8.493321 -1.228334 1.961704 5.131484 -1.061598 8.041501 0.000879 317 O 2.551259 9.174312 21.185023 -0.490833 32.209056 0.50764654E+03 0.12009762E+05 8.010169 7.018322 0.374237 2.206054 0.995419 26.159479 67.844759 0.711536 0.363862 -1.137055 -0.000597 0.018913 -0.001181 0.018959 0.017062 -0.049307 0.055058 -0.061345 -0.111627 -0.096026 0.019427 0.076599 8.568165 8.834838 1.642317 -3.293303 7.141317 -1.678921 9.728341 0.001148 318 O 6.650965 17.803514 3.474817 -0.747794 45.998247 0.81398137E+03 0.21577658E+05 10.133982 8.829792 0.115047 2.064178 0.994116 30.089475 81.466503 0.643278 0.359185 -1.145599 -0.036226 0.041512 0.006028 0.055425 -0.001940 0.011522 -0.004404 -0.029058 -0.044669 -0.023286 0.000392 0.022894 11.122714 16.762487 -3.315844 -0.545592 8.641570 -0.613137 7.964084 0.100945 319 O 2.071438 17.866928 3.786776 -0.726349 42.711764 0.78518408E+03 0.20622006E+05 9.626423 8.661628 0.323395 2.124691 0.996267 30.003231 80.784190 0.650860 0.358310 -1.146613 0.014431 0.038301 0.023155 0.047025 -0.008711 0.002413 -0.002343 -0.046512 -0.091233 -0.030698 -0.009447 0.040146 10.359548 14.529771 2.915101 1.560791 9.287594 0.794035 7.261279 0.180439 320 O 0.842871 15.644278 3.988288 -0.794876 46.802108 0.82273705E+03 0.21923910E+05 10.294676 8.880961 0.120686 2.040735 0.996728 31.273263 85.601658 0.639380 0.359493 -1.142442 0.002016 0.016170 0.055140 0.057497 -0.000904 0.004232 -0.008347 0.042192 -0.031605 -0.022004 -0.004921 0.026925 11.520564 7.808940 0.462070 -1.280767 14.390950 -6.144049 12.361803 0.098601 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.750841 The total net atomic charge of the unit cell is -0.000000 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= 29728 The rms potential error without charges in kcal/mol is= 2.53072 The rms potential error with partial charges in kcal/mol is= 0.77403 The RRMSE value at monopole order= 0.30586 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.77386 The RRMSE value at monopole order with cloud penetration is= 0.30579 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.19206 The RRMSE value at dipole order= 0.07589 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.19041 The RRMSE value at dipole order with cloud penetration= 0.07524 ****************************************************** 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.