296 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.016000 0.000000 0.000000 }, { 5.008014 21.354628 0.000000 }, { 5.007977 -0.000006 21.354637 }] Mn 15.258871 12.094617 11.288702 0.966257 Mn 15.258916 19.937316 20.743467 0.963245 Mn 7.746880 10.066144 1.417094 0.962824 Mn 7.746916 0.611167 9.260011 0.963748 Mn 4.773120 9.260005 10.065935 0.966260 Mn 4.773075 1.417306 0.611170 0.963261 Mn 12.285111 11.288478 19.937543 0.962824 Mn 12.285125 20.743455 12.094412 0.963684 H 7.047261 14.027854 5.614134 0.141154 H 7.916649 15.121210 6.395714 0.113169 H 8.540646 13.684044 6.073259 0.123792 H 9.667444 14.632189 7.768817 0.116404 H 10.955500 14.826515 9.718495 0.105631 H 10.093120 14.141031 11.740779 0.106260 H 8.339316 13.385077 13.069038 0.108975 H 15.644983 13.177936 16.317078 0.126797 H 14.651393 12.870429 18.379936 0.090356 H 12.420830 9.966200 16.987614 0.090277 H 13.298234 10.222456 14.864963 0.135269 H 12.056256 10.969870 9.752663 0.117159 H 12.312664 11.196228 11.315822 0.111739 H 12.358739 12.439068 10.312154 0.106065 H 12.055264 18.004085 5.063184 0.141550 H 12.924653 16.910729 4.281605 0.111982 H 13.548650 18.347895 4.604060 0.121117 H 14.675451 17.399750 2.908502 0.115219 H 5.947511 17.205424 0.958823 0.105448 H 10.093113 17.890902 20.291176 0.106463 H 18.355313 18.646856 18.962918 0.106446 H 15.644987 18.853997 15.714877 0.125637 H 14.651403 19.161504 13.652019 0.091763 H 7.412826 0.711105 15.044342 0.090211 H 8.290225 0.454849 17.166993 0.137250 H 7.048272 21.062069 0.924656 0.117573 H 12.312660 20.835705 20.716133 0.111876 H 7.350755 19.592871 0.365164 0.105172 H 9.551264 15.740495 3.350543 0.141223 H 10.420651 14.958916 4.443900 0.112127 H 11.044650 15.281371 3.006733 0.121265 H 12.171448 13.585813 3.954879 0.116006 H 13.459504 11.636136 4.149206 0.103987 H 12.597126 9.613853 3.463722 0.105058 H 10.843324 8.285595 2.707768 0.107793 H 8.132993 5.037556 2.500628 0.128263 H 7.139404 2.974699 2.193121 0.091373 H 9.916822 4.367016 20.643528 0.091418 H 10.794225 6.489666 20.899783 0.137365 H 4.544266 11.601969 0.292559 0.117034 H 4.800675 10.038810 0.518918 0.112451 H 4.846748 11.042478 1.761758 0.104623 H 14.559260 16.291444 7.326776 0.141727 H 15.428651 17.073023 6.233419 0.112403 H 6.036646 16.750568 7.670586 0.121849 H 7.163448 18.446126 6.722440 0.115642 H 8.451507 20.395803 6.528113 0.105106 H 2.581116 1.063458 7.213596 0.104402 H 10.843315 2.391716 7.969551 0.107513 H 8.132987 5.639755 8.176691 0.125885 H 7.139401 7.702612 8.484197 0.091854 H 4.908833 6.310289 11.388428 0.089636 H 5.786234 4.187639 11.132172 0.137327 H 9.552261 20.429970 10.384760 0.117606 H 4.800658 0.638501 10.158401 0.111798 H 9.854747 20.989461 8.915561 0.105470 H 12.984730 7.326768 15.740503 0.141152 H 12.115342 6.233412 14.958923 0.113169 H 11.491345 7.670578 15.281378 0.123790 H 10.364547 6.722433 13.585820 0.116404 H 9.076491 6.528107 11.636142 0.105631 H 9.938871 7.213591 9.613858 0.106259 H 11.692675 7.969545 8.285599 0.108971 H 4.387008 8.176686 5.037559 0.126793 H 5.380598 8.484193 2.974701 0.090355 H 7.611161 11.388422 4.367023 0.090276 H 6.733757 11.132166 6.489674 0.135267 H 7.975735 10.384752 11.601974 0.117159 H 7.719327 10.158394 10.038815 0.111739 H 7.673252 8.915554 11.042483 0.106066 H 7.976727 3.350537 16.291453 0.141551 H 7.107338 4.443893 17.073032 0.111982 H 6.483341 3.006727 16.750577 0.121119 H 5.356540 3.954872 18.446135 0.115223 H 14.084480 4.149198 20.395814 0.105450 H 9.938878 3.463720 1.063461 0.106461 H 1.676678 2.707766 2.391719 0.106448 H 4.387004 2.500625 5.639760 0.125644 H 5.380588 2.193118 7.702618 0.091769 H 12.619165 20.643517 6.310295 0.090212 H 11.741766 20.899773 4.187644 0.137251 H 12.983719 0.292553 20.429981 0.117573 H 7.719331 0.518917 0.638504 0.111873 H 12.681236 1.761751 20.989473 0.105172 H 10.480727 5.614127 18.004094 0.141228 H 9.611340 6.395706 16.910737 0.112129 H 8.987341 6.073251 18.347904 0.121267 H 7.860543 7.768809 17.399758 0.116007 H 6.572487 9.718486 17.205431 0.103987 H 7.434865 11.740769 17.890915 0.105058 H 9.188667 13.069027 18.646869 0.107795 H 11.898998 16.317066 18.854009 0.128265 H 12.892587 18.379923 19.161516 0.091375 H 10.115169 16.987606 0.711109 0.091419 H 9.237766 14.864956 0.454854 0.137367 H 15.487725 9.752653 21.062078 0.117034 H 15.231316 11.315812 20.835719 0.112452 H 15.185243 10.312144 19.592879 0.104623 H 5.472731 5.063178 14.027861 0.141722 H 4.603340 4.281599 15.121218 0.112400 H 13.995345 4.604054 13.684051 0.121846 H 12.868543 2.908496 14.632197 0.115638 H 11.580484 0.958819 14.826524 0.105101 H 17.450875 20.291164 14.141041 0.104397 H 9.188676 18.962906 13.385086 0.107507 H 11.899004 15.714867 13.177946 0.125884 H 12.892590 13.652010 12.870440 0.091854 H 15.123158 15.044333 9.966209 0.089635 H 14.245757 17.166983 10.222465 0.137325 H 10.479730 0.924652 10.969877 0.117612 H 15.231333 20.716121 11.196236 0.111797 H 10.177244 0.365161 12.439076 0.105473 C 7.721337 14.166231 6.312858 -0.252049 C 8.044851 13.819645 8.643289 0.134826 C 9.308871 14.345823 8.599726 -0.230011 C 10.078098 14.464555 9.762272 -0.096185 C 9.569284 14.061379 10.952153 -0.152586 C 8.264199 13.524310 11.027535 -0.065885 C 7.488961 13.355182 9.873957 0.207094 C 7.769407 13.210824 12.328459 0.064074 C 15.121148 11.982932 14.000954 0.387368 C 14.561252 11.753369 15.356760 0.068327 C 14.966899 12.521068 16.424706 -0.168778 C 14.374952 12.324819 17.654519 0.078873 C 13.072872 10.642074 16.841762 0.078692 C 13.593705 10.779812 15.573937 -0.161407 C 12.562064 11.486865 10.414443 -0.204229 C 12.729341 17.865708 4.364461 -0.247346 C 13.052861 18.212294 2.034029 0.135923 C 14.316880 17.686116 2.077593 -0.227803 C 5.070110 17.567384 0.915046 -0.096252 C 9.569275 17.970554 21.079803 -0.155488 C 18.280191 18.507623 21.004421 -0.063742 C 12.496975 18.676757 0.803361 0.206614 C 17.785402 18.821109 19.703496 0.067014 C 15.121149 20.049001 18.031001 0.388148 C 14.561256 20.278564 16.675195 0.067607 C 14.966905 19.510865 15.607250 -0.167611 C 14.374961 19.707114 14.377436 0.078417 C 8.064867 0.035231 15.190194 0.079143 C 13.593711 21.252121 16.458019 -0.163781 C 7.554080 20.545074 0.262876 -0.202745 C 10.225341 15.041772 3.488921 -0.245975 C 10.548856 12.711341 3.142335 0.136320 C 11.812875 12.754905 3.668513 -0.228776 C 12.582103 11.592359 3.787245 -0.094725 C 12.073290 10.402479 3.384069 -0.154733 C 10.768205 10.327097 2.847000 -0.060876 C 9.992968 11.480674 2.677871 0.206955 C 10.273414 9.026173 2.533514 0.059794 C 7.609159 7.353679 1.305623 0.385532 C 7.049264 5.997874 1.076060 0.070743 C 7.454910 4.929929 1.843759 -0.171457 C 6.862964 3.700116 1.647510 0.078751 C 5.560886 4.512874 -0.035235 0.075815 C 6.081719 5.780698 0.102502 -0.163123 C 5.050074 10.940189 0.809554 -0.202297 C 15.233338 16.990167 7.188398 -0.249068 C 15.556856 19.320598 7.534984 0.137340 C 6.804875 19.277034 7.008805 -0.228933 C 7.574105 20.439580 6.890074 -0.096513 C 2.057279 0.274832 7.293249 -0.152581 C 10.768193 0.350214 7.830318 -0.060490 C 15.000968 20.551265 7.999447 0.203251 C 10.273404 1.651138 8.143804 0.064348 C 7.609147 3.323632 9.371696 0.388546 C 7.049254 4.679437 9.601258 0.069367 C 7.454903 5.747382 8.833559 -0.168034 C 6.862958 6.977195 9.029808 0.077882 C 5.560876 6.164437 10.712554 0.079987 C 6.081707 4.896613 10.574816 -0.165698 C 10.058070 21.091750 9.867764 -0.203865 C 12.310654 7.188391 15.041779 -0.252048 C 11.987140 7.534977 12.711348 0.134826 C 10.723120 7.008799 12.754911 -0.230012 C 9.953893 6.890067 11.592365 -0.096185 C 10.462707 7.293243 10.402484 -0.152588 C 11.767792 7.830312 10.327102 -0.065884 C 12.543030 7.999440 11.480680 0.207092 C 12.262584 8.143798 9.026178 0.064071 C 4.910843 9.371690 7.353683 0.387367 C 5.470739 9.601253 5.997877 0.068326 C 5.065092 8.833554 4.929931 -0.168778 C 5.657039 9.029803 3.700118 0.078872 C 6.959119 10.712548 4.512875 0.078691 C 6.438286 10.574810 5.780700 -0.161409 C 7.469927 9.867757 10.940194 -0.204229 C 7.302650 3.488914 16.990176 -0.247344 C 6.979130 3.142328 19.320608 0.135926 C 5.715111 3.668506 19.277044 -0.227804 C 14.961881 3.787238 20.439591 -0.096250 C 10.462716 3.384068 0.274834 -0.155489 C 1.751800 2.846999 0.350216 -0.063738 C 7.535016 2.677865 20.551276 0.206609 C 2.246589 2.533513 1.651141 0.067005 C 4.910842 1.305621 3.323636 0.388141 C 5.470735 1.076058 4.679442 0.067609 C 5.065086 1.843757 5.747387 -0.167610 C 5.657030 1.647508 6.977201 0.078414 C 6.959110 -0.035237 6.164443 0.079133 C 6.438280 0.102501 4.896618 -0.163775 C 12.477911 0.809548 21.091761 -0.202745 C 9.806650 6.312850 17.865716 -0.245976 C 9.483135 8.643281 18.212302 0.136320 C 8.219116 8.599717 17.686124 -0.228777 C 7.449888 9.762263 17.567392 -0.094725 C 7.958701 10.952143 17.970568 -0.154734 C 9.263786 11.027525 18.507637 -0.060875 C 10.039023 9.873948 18.676766 0.206954 C 9.758577 12.328449 18.821123 0.059792 C 12.422832 14.000943 20.049014 0.385533 C 12.982727 15.356748 20.278577 0.070744 C 12.577081 16.424693 19.510878 -0.171456 C 13.169027 17.654506 19.707127 0.078752 C 9.463128 16.841754 0.035235 0.075815 C 13.950272 15.573924 21.252135 -0.163123 C 14.981917 10.414433 20.545083 -0.202298 C 4.798653 4.364455 14.166239 -0.249068 C 4.475135 2.034024 13.819653 0.137335 C 13.227116 2.077588 14.345832 -0.228931 C 12.457886 0.915042 14.464563 -0.096520 C 17.974712 21.079790 14.061388 -0.152584 C 9.263798 21.004408 13.524319 -0.060493 C 5.031023 0.803357 13.355190 0.203248 C 9.758587 19.703484 13.210833 0.064334 C 12.422844 18.030990 11.982941 0.388548 C 12.982737 16.675185 11.753379 0.069368 C 12.577088 15.607240 12.521078 -0.168032 C 13.169033 14.377427 12.324829 0.077882 C 14.471115 15.190185 10.642083 0.079987 C 13.950284 16.458009 10.779821 -0.165702 C 9.973921 0.262872 11.486873 -0.203863 N 6.610555 12.712620 12.572970 -0.120884 N 6.275017 12.533454 13.934755 -0.358874 N 13.432446 11.404861 17.878743 -0.233502 N 16.626552 19.319313 19.458986 -0.119328 N 16.291017 19.498479 18.097201 -0.360846 N 13.432456 20.627072 14.153213 -0.233975 N 9.114564 8.781663 2.035310 -0.115122 N 8.779027 7.419879 1.856145 -0.360222 N 5.920459 3.475893 0.727552 -0.232963 N 9.114552 1.895648 8.642008 -0.120756 N 8.779017 3.257432 8.821173 -0.359092 N 5.920452 7.201418 9.949766 -0.233489 N 13.421436 8.642002 8.781667 -0.120884 N 13.756974 8.821168 7.419882 -0.358875 N 6.599545 9.949761 3.475894 -0.233505 N 3.405439 2.035309 1.895651 -0.119330 N 3.740974 1.856143 3.257436 -0.360850 N 6.599535 0.727550 7.201424 -0.233960 N 10.917427 12.572959 19.319327 -0.115123 N 11.252964 13.934743 19.498492 -0.360221 N 14.111532 17.878729 20.627085 -0.232963 N 10.917439 19.458974 12.712629 -0.120647 N 11.252974 18.097190 12.533464 -0.359112 N 14.111539 14.153204 11.404871 -0.233488 O 7.224542 13.671231 7.555698 -0.144824 O 6.281031 12.820248 9.859222 -0.458584 O 14.399997 11.625669 12.974437 -0.478605 O 13.941267 11.277590 10.217553 -0.452124 O 12.232549 18.360708 3.121621 -0.147712 O 11.289045 19.211691 0.818096 -0.457758 O 14.399996 20.406264 19.057519 -0.477512 O 8.933284 20.754349 0.459765 -0.452033 O 9.728547 13.798933 2.993920 -0.148414 O 8.785039 11.495409 2.142938 -0.458486 O 6.888008 8.380196 0.948359 -0.477440 O 6.429277 11.137079 0.600279 -0.452087 O 14.736544 18.233006 7.683398 -0.146307 O 13.793038 20.536530 8.534381 -0.457843 O 6.887994 2.297115 9.728959 -0.478767 O 11.437273 20.894860 10.077040 -0.451207 O 12.807449 7.683391 13.798939 -0.144825 O 13.750960 8.534374 11.495415 -0.458585 O 5.631994 9.728953 8.380200 -0.478606 O 6.090724 10.077032 11.137084 -0.452126 O 7.799442 2.993914 18.233016 -0.147712 O 8.742946 2.142931 20.536541 -0.457761 O 5.631995 0.948358 2.297118 -0.477515 O 11.098707 0.600273 20.894872 -0.452035 O 10.303444 7.555689 18.360717 -0.148413 O 11.246952 9.859213 19.211699 -0.458484 O 13.143983 12.974426 20.406278 -0.477441 O 13.602714 10.217543 20.754358 -0.452088 O 5.295447 3.121616 13.671239 -0.146312 O 6.238953 0.818092 12.820256 -0.457795 O 13.143997 19.057507 11.625678 -0.478757 O 8.594718 0.459762 11.277597 -0.451215 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 Mn 15.258871 12.094617 11.288702 0.966257 92.675724 0.18657483E+04 0.60050924E+05 17.792806 14.956393 0.572358 1.967896 0.997507 54.613774 155.996752 0.423260 0.449606 -1.097582 -0.036976 -0.067056 -0.051876 0.092493 0.025706 -0.046077 -0.036901 0.099706 0.246237 -0.101071 -0.012884 0.113955 20.815086 19.801605 1.830974 -0.208542 22.586030 2.536586 20.057623 3.678405 2 Mn 15.258916 19.937316 20.743467 0.963245 92.812999 0.18693932E+04 0.60200696E+05 17.811319 14.972281 0.573052 1.967439 0.997467 54.688602 156.278819 0.422959 0.449683 -1.097478 -0.036095 0.066300 0.052697 0.092063 -0.024465 0.046518 -0.038744 0.096892 0.245456 -0.099834 -0.014550 0.114385 20.836849 19.813933 -1.829516 0.215030 22.617611 2.536862 20.079003 3.686272 3 Mn 7.746880 10.066144 1.417094 0.962824 92.836821 0.18700312E+04 0.60228729E+05 17.816460 14.976306 0.571600 1.966848 0.997517 54.716078 156.386985 0.422824 0.449771 -1.097382 -0.038195 0.051079 -0.066962 0.092476 0.046874 0.023609 0.038593 -0.074549 -0.269479 -0.099962 -0.014755 0.114717 20.843254 19.820340 0.213025 1.831209 20.083510 -2.540294 22.625911 3.680787 4 Mn 7.746916 0.611167 9.260011 0.963748 92.795354 0.18690504E+04 0.60189095E+05 17.811944 14.972972 0.576313 1.968217 0.997499 54.690452 156.302021 0.422847 0.449807 -1.097363 -0.037930 -0.051759 0.067001 0.092773 -0.047556 -0.023835 0.038307 -0.074046 -0.270960 -0.100356 -0.014879 0.115236 20.836203 19.816569 -0.209259 -1.832799 20.076583 -2.537802 22.615456 3.685527 5 Mn 4.773120 9.260005 10.065935 0.966260 92.675622 0.18657453E+04 0.60050801E+05 17.792794 14.956381 0.572354 1.967895 0.997507 54.613709 155.996519 0.423260 0.449606 -1.097582 0.036976 0.067055 0.051877 0.092492 0.025705 -0.046076 -0.036900 0.099704 0.246236 -0.101070 -0.012884 0.113954 20.815074 19.801599 1.830974 -0.208543 22.586015 2.536591 20.057607 3.678382 6 Mn 4.773075 1.417306 0.611170 0.963261 92.812289 0.18693748E+04 0.60199940E+05 17.811227 14.972205 0.573039 1.967439 0.997467 54.688167 156.277249 0.422961 0.449683 -1.097479 0.036096 -0.066298 -0.052696 0.092060 -0.024459 0.046519 -0.038744 0.096893 0.245440 -0.099831 -0.014551 0.114381 20.836741 19.813837 -1.829521 0.215032 22.617473 2.536835 20.078912 3.686435 7 Mn 12.285111 11.288478 19.937543 0.962824 92.836963 0.18700347E+04 0.60228861E+05 17.816464 14.976309 0.571606 1.966849 0.997517 54.716130 156.387079 0.422824 0.449771 -1.097382 0.038195 -0.051079 0.066962 0.092476 0.046874 0.023608 0.038592 -0.074551 -0.269483 -0.099962 -0.014755 0.114717 20.843260 19.820352 0.213020 1.831216 20.083513 -2.540293 22.625914 3.680717 8 Mn 12.285125 20.743455 12.094412 0.963684 92.801251 0.18691844E+04 0.60194759E+05 17.812818 14.973615 0.575693 1.968013 0.997495 54.695490 156.320457 0.422831 0.449813 -1.097354 0.038092 0.051793 -0.067055 0.092897 -0.047591 -0.023810 0.038316 -0.073945 -0.270971 -0.100354 -0.014880 0.115234 20.837273 19.817169 -0.208406 -1.833070 20.077503 -2.539206 22.617147 3.685771 9 H 7.047261 14.027854 5.614134 0.141154 1.083934 0.77409743E+01 0.74066382E+02 1.657495 1.558773 -0.722470 2.548558 0.999930 3.071685 8.018414 0.543850 1.177068 -0.736667 -0.019218 -0.005593 -0.019098 0.027665 0.006204 -0.000152 -0.004482 0.012958 0.017233 -0.012760 0.004591 0.008169 1.702668 1.726155 0.077839 0.474066 1.433522 0.142781 1.948326 0.000008 10 H 7.916649 15.121210 6.395714 0.113169 1.217911 0.94140671E+01 0.95185279E+02 1.810922 1.731096 -1.025217 2.375803 0.998461 3.542741 9.703416 0.507478 1.193702 -0.729501 0.001276 0.019611 0.006758 0.020782 0.002037 -0.004429 0.001181 -0.011157 0.019305 -0.010396 0.002694 0.007703 1.841925 1.485943 0.036254 0.004808 2.467533 0.040050 1.572299 0.000034 11 H 8.540646 13.684044 6.073259 0.123792 1.168861 0.90589056E+01 0.91435686E+02 1.827523 1.751736 -0.914601 2.443144 0.998529 3.504240 9.839739 0.477720 1.270261 -0.712613 0.017151 -0.018805 -0.001871 0.025521 -0.005849 -0.002310 -0.007023 -0.008136 0.002479 -0.010431 0.000284 0.010147 1.855786 2.050182 -0.365188 -0.299049 1.723953 0.221236 1.793222 0.000040 12 H 9.667444 14.632189 7.768817 0.116404 1.187855 0.88079309E+01 0.87611474E+02 1.772453 1.671982 -1.088720 2.352721 0.997305 3.488746 9.486266 0.517366 1.190202 -0.729835 0.021019 0.011798 -0.025070 0.034778 0.015215 -0.002696 -0.005973 0.025919 0.009764 -0.022351 0.002476 0.019875 1.810545 1.649448 0.144253 -0.185555 1.457993 -0.243087 2.324194 0.000163 13 H 10.955500 14.826515 9.718495 0.105631 1.200834 0.84953495E+01 0.84192552E+02 1.827950 1.673411 -0.943927 2.423291 0.997591 3.514524 9.707359 0.499987 1.236105 -0.719097 0.035591 0.015657 -0.003148 0.039010 0.011225 -0.000415 -0.005915 0.024269 0.032570 -0.022815 0.008878 0.013937 1.928273 2.621901 0.481335 0.076790 1.654841 -0.006058 1.508077 0.000048 14 H 10.093120 14.141031 11.740779 0.106260 1.143900 0.84501178E+01 0.84109310E+02 1.799394 1.692454 -1.092569 2.349874 0.996322 3.655231 10.307590 0.484086 1.271167 -0.710039 0.021718 0.003673 0.029948 0.037176 0.007092 0.005263 -0.004078 0.016574 0.043019 -0.019049 0.002788 0.016261 1.845927 2.096473 0.188823 0.456016 1.471235 0.086266 1.970074 -0.000036 15 H 8.339316 13.385077 13.069038 0.108975 1.383377 0.10844754E+02 0.11343747E+03 1.973292 1.868218 -1.109591 2.356238 0.996251 3.526041 9.777587 0.485180 1.206887 -0.728534 0.025650 0.007263 0.033387 0.042725 0.003959 0.009402 0.001870 0.012748 -0.010179 -0.008703 -0.005650 0.014353 1.992888 2.182389 0.238849 0.357788 1.589105 0.078948 2.207169 -0.001366 16 H 15.644983 13.177936 16.317078 0.126797 1.337224 0.10418907E+02 0.10792231E+03 1.919189 1.825196 -1.240841 2.291896 0.995909 3.516525 9.711051 0.493161 1.199025 -0.729554 0.027344 0.027272 -0.001051 0.038634 0.015226 0.008233 0.007570 -0.014123 -0.006848 -0.016408 -0.006245 0.022653 1.928976 2.026242 0.415250 -0.133512 1.945262 -0.107945 1.815426 0.000142 17 H 14.651393 12.870429 18.379936 0.090356 1.270279 0.94255095E+01 0.95683806E+02 1.885751 1.754622 -0.977229 2.399932 0.997948 3.588170 9.967478 0.492582 1.224881 -0.722133 0.017025 0.029409 0.033433 0.047671 0.016889 0.003415 0.005746 -0.005820 -0.005931 -0.016241 -0.003859 0.020099 1.952459 1.594611 0.067539 0.063066 1.818886 0.522364 2.443881 0.000170 18 H 12.420830 9.966200 16.987614 0.090277 1.195012 0.87105931E+01 0.87588251E+02 1.869735 1.729072 -1.157938 2.317751 0.995299 3.773973 10.787228 0.473258 1.287093 -0.706008 -0.031240 -0.033515 0.005152 0.046105 0.013597 0.002968 0.003952 -0.003087 0.000787 -0.013829 -0.001351 0.015180 1.931566 2.091894 0.612310 -0.304692 2.001691 -0.123430 1.701114 0.000233 19 H 13.298234 10.222456 14.864963 0.135269 1.093549 0.78659509E+01 0.76931222E+02 1.749961 1.636956 -1.190072 2.322892 0.996035 3.496950 9.785886 0.490231 1.277480 -0.708918 -0.010213 -0.021302 -0.030721 0.038754 0.009994 -0.000399 0.004973 0.009900 0.009524 -0.013907 0.003522 0.010386 1.798520 1.464425 0.249791 0.168345 1.816072 0.428971 2.115062 0.000372 20 H 12.056256 10.969870 9.752663 0.117159 1.168862 0.88756183E+01 0.88551378E+02 1.783722 1.700363 -0.891029 2.448779 0.998819 3.403952 9.303085 0.502566 1.221563 -0.724306 -0.005765 -0.013401 -0.021690 0.026139 0.000176 -0.003156 0.005802 0.016838 0.009506 -0.012282 0.003154 0.009128 1.812040 1.760530 0.255649 0.374122 1.856576 0.413944 1.819016 -0.002092 21 H 12.312664 11.196228 11.315822 0.111739 1.271170 0.10615784E+02 0.11153431E+03 1.932620 1.899209 -1.061652 2.364837 0.997086 3.701377 10.619544 0.457536 1.274162 -0.711744 0.004814 -0.011749 0.026290 0.029196 -0.003859 0.000012 -0.007463 0.012859 0.007469 -0.012292 0.004341 0.007952 1.923901 1.687070 0.057181 -0.135965 1.786385 -0.248770 2.298248 0.002484 22 H 12.358739 12.439068 10.312154 0.106065 1.185052 0.87841917E+01 0.88128429E+02 1.838042 1.715103 -1.178207 2.300027 0.996719 3.703766 10.424729 0.486163 1.255769 -0.713480 0.004183 0.024392 -0.007585 0.025885 0.001599 -0.008001 -0.004785 -0.002674 -0.008459 -0.010100 0.000499 0.009601 1.909713 1.654117 -0.361543 0.086888 2.682620 -0.051166 1.392402 0.002291 23 H 12.055264 18.004085 5.063184 0.141550 1.081528 0.77203486E+01 0.73837995E+02 1.657263 1.558515 -0.723079 2.549677 0.999927 3.066757 8.010321 0.542809 1.179822 -0.736055 -0.019235 0.006099 0.018873 0.027629 -0.005758 0.000380 -0.004601 0.012810 0.017077 -0.012426 0.004214 0.008212 1.702432 1.726115 -0.077815 -0.474237 1.433177 0.142720 1.948005 0.000002 24 H 12.924653 16.910729 4.281605 0.111982 1.220596 0.94367241E+01 0.95443110E+02 1.811035 1.731087 -1.017209 2.377916 0.998472 3.547036 9.707135 0.508552 1.190825 -0.730160 0.001719 -0.020040 -0.007002 0.021297 -0.001762 0.004680 0.001230 -0.011583 0.019403 -0.010641 0.002770 0.007871 1.842088 1.485800 -0.036146 -0.004797 2.468350 0.040156 1.572115 0.000032 25 H 13.548650 18.347895 4.604060 0.121117 1.173503 0.91031289E+01 0.91991021E+02 1.832297 1.755990 -0.918312 2.440867 0.998461 3.512745 9.868430 0.477163 1.270237 -0.712640 0.018152 0.019091 0.001536 0.026388 0.005859 0.002480 -0.007505 -0.008604 0.002667 -0.010856 0.000183 0.010673 1.860745 2.055918 0.366834 0.300515 1.728331 0.222292 1.797985 0.000018 26 H 14.675451 17.399750 2.908502 0.115219 1.191011 0.88341530E+01 0.87910408E+02 1.772886 1.672312 -1.076774 2.356633 0.997373 3.493931 9.492819 0.518478 1.187137 -0.730531 0.020868 -0.011831 0.025683 0.035144 -0.015546 0.002638 -0.006308 0.026582 0.009471 -0.022873 0.002483 0.020391 1.810962 1.649645 -0.144340 0.185771 1.458218 -0.243323 2.325024 0.000137 27 H 5.947511 17.205424 0.958823 0.105448 1.200813 0.84963776E+01 0.84224740E+02 1.829996 1.675116 -0.950569 2.421077 0.997486 3.515133 9.717638 0.498899 1.238475 -0.718587 0.035496 -0.015426 0.003266 0.038841 -0.011546 0.000357 -0.006018 0.024369 0.032067 -0.023019 0.008983 0.014036 1.930555 2.625430 -0.482147 -0.076991 1.656687 -0.006050 1.509550 0.000015 28 H 10.093113 17.890902 20.291176 0.106463 1.140338 0.84197312E+01 0.83737424E+02 1.796527 1.690165 -1.085421 2.353404 0.996434 3.649280 10.288959 0.484054 1.272305 -0.709829 0.021793 -0.003562 -0.030016 0.037264 -0.006964 -0.005000 -0.003927 0.016891 0.042688 -0.018949 0.002932 0.016017 1.842802 2.092486 -0.188190 -0.454127 1.469458 0.085903 1.966461 -0.000070 29 H 18.355313 18.646856 18.962918 0.106446 1.387885 0.10881424E+02 0.11385131E+03 1.972022 1.866932 -1.093329 2.361123 0.996530 3.534053 9.782619 0.487362 1.201164 -0.729822 0.025908 -0.006936 -0.034110 0.043392 -0.004196 -0.009791 0.001884 0.012954 -0.010034 -0.009012 -0.005811 0.014823 1.991582 2.180821 -0.238645 -0.358069 1.587967 0.079126 2.205959 -0.001430 30 H 15.644987 18.853997 15.714877 0.125637 1.341121 0.10454009E+02 0.10836328E+03 1.921900 1.827439 -1.243099 2.290433 0.995918 3.521349 9.723825 0.493256 1.197937 -0.729812 0.027572 -0.027322 0.001294 0.038838 -0.015458 -0.008406 0.007391 -0.014322 -0.006675 -0.016781 -0.006033 0.022814 1.931763 2.029495 -0.416668 0.133809 1.948276 -0.108229 1.817516 0.000133 31 H 14.651403 19.161504 13.652019 0.091763 1.266856 0.93939639E+01 0.95266312E+02 1.880688 1.750371 -0.966533 2.404880 0.998135 3.581734 9.938606 0.493825 1.223046 -0.722536 0.017159 -0.028689 -0.032627 0.046712 -0.016940 -0.003555 0.006207 -0.005867 -0.005540 -0.016393 -0.003958 0.020351 1.946949 1.590854 -0.067222 -0.062882 1.814069 0.519950 2.435923 0.000180 32 H 7.412826 0.711105 15.044342 0.090211 1.197244 0.87315388E+01 0.87876331E+02 1.874219 1.732811 -1.167933 2.313757 0.995182 3.780011 10.819194 0.471935 1.289563 -0.705471 -0.031470 0.033285 -0.005015 0.046080 -0.013793 -0.003202 0.003645 -0.003104 0.001390 -0.014112 -0.001129 0.015241 1.936374 2.097347 -0.614763 0.305989 2.006731 -0.123996 1.705045 0.000223 33 H 8.290225 0.454849 17.166993 0.137250 1.089318 0.78338900E+01 0.76594403E+02 1.751092 1.638029 -1.214916 2.314034 0.995752 3.493219 9.796895 0.487741 1.284390 -0.707455 -0.010662 0.020861 0.030395 0.038376 -0.009654 0.000794 0.004750 0.009839 0.009037 -0.013555 0.003680 0.009875 1.799682 1.465292 -0.250000 -0.168399 1.817229 0.429247 2.116524 0.000338 34 H 7.048272 21.062069 0.924656 0.117573 1.171701 0.89000885E+01 0.88846942E+02 1.785681 1.701882 -0.892068 2.447905 0.998845 3.406499 9.309417 0.502761 1.220382 -0.724561 -0.006007 0.013442 0.021588 0.026131 0.000024 0.003480 0.005861 0.016955 0.009279 -0.012340 0.002811 0.009529 1.814146 1.762119 -0.256517 -0.375015 1.859024 0.415362 1.821295 -0.002150 35 H 12.312660 20.835705 20.716133 0.111876 1.274698 0.10653539E+02 0.11204697E+03 1.937610 1.903704 -1.072243 2.360891 0.997042 3.705402 10.641750 0.456524 1.275664 -0.711429 0.004747 0.012004 -0.025856 0.028900 0.003748 0.000206 -0.007339 0.012710 0.008145 -0.012189 0.004532 0.007657 1.928937 1.690751 -0.057517 0.136632 1.790771 -0.250522 2.305290 0.002442 36 H 7.350755 19.592871 0.365164 0.105172 1.193024 0.88560233E+01 0.89043783E+02 1.847253 1.722765 -1.192067 2.293488 0.996687 3.717983 10.481437 0.484726 1.256738 -0.713234 0.004410 -0.024582 0.007763 0.026153 -0.001437 0.007974 -0.004910 -0.003102 -0.008458 -0.010223 0.000669 0.009554 1.919809 1.661966 0.364880 -0.087597 2.699604 -0.051828 1.397858 0.002265 37 H 9.551264 15.740495 3.350543 0.141223 1.085561 0.77547019E+01 0.74241604E+02 1.660475 1.561208 -0.723179 2.549056 0.999922 3.072433 8.026622 0.542796 1.178657 -0.736310 -0.019369 0.018502 -0.006167 0.027486 0.000026 0.005893 0.004614 -0.002507 -0.027844 -0.012600 0.004531 0.008069 1.705881 1.729716 -0.476039 0.078218 1.952409 -0.143279 1.435518 -0.000011 38 H 10.420651 14.958916 4.443900 0.112127 1.222028 0.94497654E+01 0.95610466E+02 1.812696 1.732460 -1.018377 2.377418 0.998510 3.548244 9.713056 0.508259 1.191068 -0.730104 0.001688 -0.006854 0.019890 0.021105 0.004166 0.001878 -0.001213 -0.015374 0.007837 -0.010395 0.002849 0.007546 1.843860 1.486793 -0.004847 0.036466 1.573301 -0.040422 2.471487 0.000037 39 H 11.044650 15.281371 3.006733 0.121265 1.175995 0.91246516E+01 0.92241467E+02 1.832786 1.756312 -0.906765 2.445213 0.998502 3.515285 9.869812 0.477945 1.267705 -0.713162 0.018152 0.001565 -0.019366 0.026589 0.002680 -0.005733 0.007366 -0.005683 0.011477 -0.010833 0.000383 0.010450 1.861295 2.056956 0.300768 -0.367384 1.798195 -0.222427 1.728734 0.000020 40 H 12.171448 13.585813 3.954879 0.116006 1.189452 0.88223612E+01 0.87786090E+02 1.773651 1.673048 -1.090913 2.351665 0.997254 3.490531 9.491090 0.517371 1.189770 -0.729941 0.020424 0.025548 0.011449 0.034654 0.002859 0.015118 0.006260 0.008462 -0.043955 -0.022373 0.002276 0.020098 1.811776 1.650504 0.185765 0.144443 2.325983 0.243333 1.458842 0.000153 41 H 13.459504 11.636136 4.149206 0.103987 1.202514 0.85068696E+01 0.84297146E+02 1.826035 1.671765 -0.925160 2.430151 0.997855 3.515998 9.696540 0.501708 1.232004 -0.720020 0.036219 0.002820 0.015517 0.039503 0.000411 0.011347 0.005761 -0.003615 -0.052250 -0.022710 0.008890 0.013820 1.926176 2.618662 -0.076708 0.480523 1.506665 0.006027 1.653201 0.000041 42 H 12.597126 9.613853 3.463722 0.105058 1.142114 0.84318121E+01 0.83843171E+02 1.794168 1.688050 -1.068742 2.359584 0.996645 3.650022 10.272361 0.486047 1.267305 -0.710905 0.022185 -0.030726 0.003831 0.038091 -0.005096 0.006909 0.003910 -0.012910 -0.046528 -0.018880 0.002828 0.016052 1.840345 2.089474 -0.453195 0.187813 1.963792 -0.085705 1.467769 -0.000049 43 H 10.843324 8.285595 2.707768 0.107793 1.377873 0.10789843E+02 0.11268005E+03 1.964808 1.860922 -1.089833 2.363795 0.996474 3.521736 9.746448 0.487306 1.203574 -0.729293 0.025881 -0.033868 0.007074 0.043207 -0.009380 0.003957 -0.001979 0.011622 -0.014319 -0.008660 -0.005777 0.014437 1.984129 2.172041 -0.354824 0.237023 2.196932 -0.078250 1.583414 -0.001403 44 H 8.132993 5.037556 2.500628 0.128263 1.333869 0.10387762E+02 0.10753475E+03 1.917248 1.823451 -1.239837 2.292850 0.995906 3.511343 9.698394 0.492926 1.200321 -0.729252 0.027087 0.001361 0.027084 0.038329 -0.008235 0.015066 -0.007715 -0.003974 0.024252 -0.016342 -0.006216 0.022558 1.927043 2.024131 0.133307 0.414534 1.813719 0.107844 1.943279 0.000124 45 H 7.139404 2.974699 2.193121 0.091373 1.269151 0.94169495E+01 0.95592867E+02 1.886211 1.755067 -0.984438 2.397763 0.997893 3.586110 9.967562 0.491906 1.226615 -0.721745 0.017290 -0.032808 0.029085 0.047130 -0.003456 0.016803 -0.006076 -0.000133 0.011228 -0.016265 -0.003839 0.020103 1.952938 1.595057 -0.063036 0.067526 2.444473 -0.522355 1.819285 0.000157 46 H 9.916822 4.367016 20.643528 0.091418 1.191658 0.86831263E+01 0.87253835E+02 1.867144 1.727085 -1.152568 2.320001 0.995379 3.769633 10.775539 0.473168 1.288198 -0.705770 -0.030860 -0.005033 -0.033091 0.045526 -0.002919 0.013856 -0.003692 -0.001872 0.003937 -0.014079 -0.001186 0.015265 1.928708 2.088516 0.303916 0.610455 1.699151 0.122926 1.998458 0.000214 47 H 10.794225 6.489666 20.899783 0.137365 1.092281 0.78601433E+01 0.76931550E+02 1.755796 1.641900 -1.278480 2.285601 0.995298 3.498877 9.824636 0.486561 1.286158 -0.707063 -0.010602 0.030306 -0.020604 0.038149 0.000703 0.009632 -0.004870 0.000392 -0.019321 -0.013576 0.003639 0.009936 1.804793 1.468739 -0.169342 0.251212 2.123263 -0.431578 1.822376 0.000348 48 H 4.544266 11.601969 0.292559 0.117034 1.168768 0.88733280E+01 0.88512668E+02 1.782735 1.699424 -0.887251 2.450332 0.998836 3.403213 9.296750 0.503082 1.220529 -0.724543 -0.006253 0.022010 -0.013392 0.026512 0.003665 0.000186 -0.005694 0.003836 -0.029818 -0.012198 0.002626 0.009572 1.811031 1.759481 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0.10831147E+02 0.11321309E+03 1.968514 1.864018 -1.092594 2.362242 0.996488 3.526485 9.762177 0.487110 1.202976 -0.729425 0.025973 0.033844 -0.006695 0.043184 0.009442 -0.004146 -0.002252 0.011754 -0.014038 -0.008783 -0.005833 0.014615 1.987943 2.176654 0.356488 -0.237872 2.201407 -0.078657 1.585768 -0.001385 58 H 8.132987 5.639755 8.176691 0.125885 1.345665 0.10499758E+02 0.10897539E+03 1.927706 1.832620 -1.254177 2.285525 0.995751 3.526497 9.749759 0.491994 1.199491 -0.729449 0.027418 -0.001048 -0.027131 0.038587 0.008326 -0.015457 -0.007583 -0.003797 0.025181 -0.016714 -0.006226 0.022940 1.937666 2.035870 -0.134597 -0.418717 1.822958 0.108858 1.954171 0.000154 59 H 7.139401 7.702612 8.484197 0.091854 1.267384 0.94032128E+01 0.95428028E+02 1.885333 1.754500 -0.980974 2.399365 0.997914 3.583786 9.962994 0.491637 1.227614 -0.721526 0.017106 0.032908 -0.029011 0.047087 0.003668 -0.016673 -0.005839 0.000092 0.011928 -0.015987 -0.004078 0.020065 1.951880 1.594530 0.062761 -0.067330 2.442809 -0.521643 1.818301 0.000193 60 H 4.908833 6.310289 11.388428 0.089636 1.196907 0.87233982E+01 0.87707159E+02 1.867663 1.727204 -1.150476 2.320067 0.995373 3.773755 10.769116 0.475033 1.282428 -0.706988 -0.031732 0.005055 0.033603 0.046493 0.002966 -0.013838 -0.003959 -0.002115 0.003975 -0.014132 -0.001216 0.015349 1.929397 2.089543 -0.304158 -0.611447 1.699118 0.123215 1.999531 0.000240 61 H 5.786234 4.187639 11.132172 0.137327 1.087620 0.78163516E+01 0.76342207E+02 1.745407 1.633174 -1.194409 2.322271 0.996005 3.487736 9.760511 0.490064 1.279653 -0.708460 -0.010735 -0.030189 0.020911 0.038261 -0.000776 -0.009884 -0.004844 -0.000056 -0.019866 -0.013924 0.003922 0.010002 1.793631 1.461190 0.167444 -0.248685 2.108501 -0.426736 1.811201 0.000367 62 H 9.552261 20.429970 10.384760 0.117606 1.167149 0.88587802E+01 0.88333626E+02 1.781247 1.698172 -0.881920 2.452529 0.998899 3.400744 9.289017 0.503191 1.220733 -0.724493 -0.005898 -0.021697 0.013163 0.026054 -0.002977 -0.000064 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0.87610844E+02 1.772448 1.671978 -1.088715 2.352724 0.997305 3.488736 9.486231 0.517367 1.190203 -0.729835 -0.021019 -0.011798 0.025070 0.034778 0.015215 -0.002696 -0.005973 0.025919 0.009764 -0.022350 0.002476 0.019875 1.810540 1.649443 0.144253 -0.185554 1.457989 -0.243086 2.324187 0.000161 69 H 9.076491 6.528107 11.636142 0.105631 1.200832 0.84953295E+01 0.84192278E+02 1.827945 1.673407 -0.943923 2.423292 0.997591 3.514519 9.707331 0.499988 1.236102 -0.719097 -0.035591 -0.015657 0.003148 0.039010 0.011225 -0.000415 -0.005915 0.024269 0.032569 -0.022815 0.008878 0.013937 1.928268 2.621893 0.481333 0.076790 1.654838 -0.006057 1.508074 0.000048 70 H 9.938871 7.213591 9.613858 0.106259 1.143901 0.84501313E+01 0.84109472E+02 1.799395 1.692455 -1.092571 2.349872 0.996322 3.655235 10.307601 0.484086 1.271166 -0.710039 -0.021718 -0.003673 -0.029948 0.037176 0.007092 0.005263 -0.004078 0.016574 0.043019 -0.019049 0.002788 0.016261 1.845929 2.096474 0.188824 0.456017 1.471236 0.086266 1.970076 -0.000035 71 H 11.692675 7.969545 8.285599 0.108971 1.383382 0.10844806E+02 0.11343817E+03 1.973300 1.868224 -1.109596 2.356236 0.996251 3.526048 9.777618 0.485178 1.206889 -0.728533 -0.025650 -0.007263 -0.033387 0.042725 0.003959 0.009402 0.001870 0.012748 -0.010179 -0.008703 -0.005650 0.014353 1.992895 2.182397 0.238851 0.357790 1.589110 0.078949 2.207177 -0.001361 72 H 4.387008 8.176686 5.037559 0.126793 1.337231 0.10418979E+02 0.10792327E+03 1.919198 1.825205 -1.240848 2.291892 0.995909 3.516533 9.711088 0.493159 1.199028 -0.729554 -0.027344 -0.027272 0.001051 0.038634 0.015226 0.008233 0.007570 -0.014123 -0.006847 -0.016408 -0.006245 0.022653 1.928986 2.026253 0.415254 -0.133513 1.945272 -0.107946 1.815434 0.000146 73 H 5.380598 8.484193 2.974701 0.090355 1.270275 0.94254735E+01 0.95683354E+02 1.885748 1.754620 -0.977227 2.399934 0.997948 3.588163 9.967456 0.492582 1.224882 -0.722133 -0.017025 -0.029409 -0.033433 0.047671 0.016889 0.003415 0.005746 -0.005819 -0.005931 -0.016241 -0.003859 0.020099 1.952456 1.594609 0.067539 0.063066 1.818883 0.522363 2.443876 0.000171 74 H 7.611161 11.388422 4.367023 0.090276 1.195016 0.87106270E+01 0.87588668E+02 1.869738 1.729075 -1.157939 2.317750 0.995299 3.773980 10.787249 0.473258 1.287091 -0.706008 0.031240 0.033514 -0.005152 0.046105 0.013597 0.002968 0.003952 -0.003087 0.000787 -0.013829 -0.001351 0.015180 1.931569 2.091897 0.612311 -0.304693 2.001694 -0.123431 1.701117 0.000235 75 H 6.733757 11.132166 6.489674 0.135267 1.093552 0.78659811E+01 0.76931583E+02 1.749963 1.636959 -1.190073 2.322891 0.996035 3.496957 9.785906 0.490231 1.277479 -0.708918 0.010213 0.021302 0.030721 0.038754 0.009994 -0.000399 0.004973 0.009900 0.009524 -0.013907 0.003522 0.010386 1.798522 1.464427 0.249791 0.168345 1.816075 0.428971 2.115066 0.000373 76 H 7.975735 10.384752 11.601974 0.117159 1.168866 0.88756587E+01 0.88551880E+02 1.783726 1.700366 -0.891030 2.448777 0.998819 3.403959 9.303109 0.502566 1.221562 -0.724306 0.005765 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8.264199 13.524310 11.027535 -0.065885 40.826664 0.47089042E+03 0.11251118E+05 10.252403 7.225622 -0.114499 1.946653 0.999257 28.620004 81.925518 0.616550 0.415778 -1.068654 0.020996 0.004620 0.013410 0.025338 0.026878 -0.028022 -0.013073 0.037070 0.048926 -0.040853 -0.010716 0.051569 12.510159 15.969428 4.595735 -2.721393 7.350826 -2.334791 14.210223 0.003819 127 C 7.488961 13.355182 9.873957 0.207094 32.675327 0.37893877E+03 0.86459634E+04 9.088948 6.687508 -0.110013 1.978071 0.999596 26.375852 75.780336 0.606556 0.442579 -1.043514 -0.082040 -0.049395 0.009314 0.096215 0.002634 0.001555 0.016622 0.011474 -0.112340 -0.042440 0.016819 0.025622 10.583138 12.266953 3.377912 -1.315552 6.767552 -2.012627 12.714908 0.010009 128 C 7.769407 13.210824 12.328459 0.064074 31.580907 0.33572113E+03 0.74368949E+04 8.825147 6.185769 0.118476 2.047540 0.999671 26.613961 75.522566 0.646924 0.427405 -1.051889 -0.020158 -0.003134 -0.005047 0.021015 -0.039772 0.006887 0.008277 -0.073873 -0.083462 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12.577081 16.424693 19.510878 -0.171456 34.750717 0.44041280E+03 0.10420102E+05 9.347313 7.051927 0.038652 1.984803 0.999380 29.914617 87.157412 0.611374 0.423435 -1.056463 -0.000086 -0.002452 0.014251 0.014461 -0.019167 -0.003860 0.002694 0.038280 0.057202 -0.036639 0.013660 0.022980 11.114868 8.214641 3.051921 1.836837 18.168437 -0.333861 6.961525 0.002404 222 C 13.169027 17.654506 19.707127 0.078752 27.271096 0.33800308E+03 0.74836381E+04 7.961357 6.175821 0.270524 2.099189 0.999831 26.251788 73.942102 0.653753 0.423156 -1.056845 0.031170 -0.011309 0.035377 0.048488 -0.028929 -0.017956 -0.012229 0.034816 0.044492 -0.047402 0.014130 0.033272 9.221663 7.699837 3.053162 1.827690 13.527965 -0.463166 6.437188 0.001934 223 C 9.463128 16.841754 0.035235 0.075815 27.991232 0.33997127E+03 0.75332058E+04 8.058107 6.170617 0.262816 2.092437 0.999771 26.346954 74.080766 0.658146 0.419997 -1.059521 -0.024281 0.028757 -0.038688 0.053975 -0.020987 -0.011451 0.013015 0.054221 0.057253 -0.045045 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0.13793955E+05 8.903430 7.461869 -0.095245 2.037332 0.995132 27.125374 72.424688 0.679480 0.369389 -1.128087 0.049529 -0.031147 -0.004823 0.058707 -0.058992 -0.009619 -0.017067 -0.104987 -0.049157 -0.075068 -0.013400 0.088469 10.084687 7.611587 -1.655989 0.804366 15.736516 -0.507217 6.905959 0.016069 276 O 6.429277 11.137079 0.600279 -0.452087 35.752126 0.57641890E+03 0.14140634E+05 8.806658 7.524140 -0.237967 1.984180 0.997025 27.200348 72.904482 0.677905 0.368304 -1.128497 -0.166672 -0.025985 0.028585 0.171090 -0.007817 -0.025344 -0.016684 0.183618 -0.193136 -0.081758 -0.045757 0.127515 9.928269 13.887352 -0.580426 -0.954536 6.347917 -1.911606 9.549538 0.119303 277 O 14.736544 18.233006 7.683398 -0.146307 24.554824 0.31571684E+03 0.66349824E+04 6.753107 5.470792 0.445118 2.272588 0.999519 22.084318 54.037670 0.819842 0.355495 -1.143332 0.183413 -0.051500 -0.083150 0.207861 0.023068 -0.028276 0.061030 -0.267301 -0.325768 -0.138475 -0.062601 0.201075 7.613089 5.259880 0.912134 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0.008241 0.025213 -0.015973 0.184761 -0.193781 -0.081411 -0.046766 0.128177 9.910437 13.861530 0.579687 0.951685 6.337529 -1.907425 9.532252 0.119279 281 O 12.807449 7.683391 13.798939 -0.144825 24.537991 0.31543459E+03 0.66277185E+04 6.750560 5.469032 0.445645 2.273033 0.999541 22.073825 54.010558 0.819801 0.355585 -1.143234 -0.184340 -0.082797 0.051568 0.208556 0.027647 0.023822 -0.062414 0.029494 0.566334 -0.138995 -0.063479 0.202475 7.610025 5.258209 0.450617 0.912334 4.751183 -0.962627 12.820683 -0.000173 282 O 13.750960 8.534374 11.495415 -0.458585 39.927185 0.57698142E+03 0.14197776E+05 9.489151 7.602001 -0.385162 1.934573 0.994442 27.666107 74.951976 0.662708 0.375600 -1.119822 -0.086532 -0.021629 -0.002910 0.089241 0.040433 -0.026705 -0.001413 0.058149 -0.223070 -0.079710 -0.010906 0.090616 10.793086 14.753389 4.107644 -3.104847 9.219872 -1.504218 8.405997 0.046559 283 O 5.631994 9.728953 8.380200 -0.478606 36.702831 0.56588075E+03 0.13812674E+05 8.906853 7.464358 -0.085028 2.039970 0.995233 27.144375 72.477085 0.679613 0.369225 -1.128246 -0.048407 0.006048 -0.030138 0.057342 -0.010283 0.056761 0.015317 -0.028348 0.180854 -0.073459 -0.012682 0.086141 10.088943 7.615910 0.805357 1.655723 6.908853 0.507186 15.742066 0.016097 284 O 6.090724 10.077032 11.137084 -0.452126 35.766955 0.57668645E+03 0.14149282E+05 8.811086 7.527385 -0.243297 1.982689 0.997110 27.201648 72.920788 0.677535 0.368451 -1.128349 0.168664 -0.028024 -0.025767 0.172907 -0.024944 0.007059 0.016503 0.189689 -0.178922 -0.081789 -0.046229 0.128018 9.933783 13.896427 -0.952934 0.581067 9.553717 1.913711 6.351206 0.119117 285 O 7.799442 2.993914 18.233016 -0.147712 24.599381 0.31642681E+03 0.66538060E+04 6.761145 5.477019 0.444740 2.271945 0.999515 22.106874 54.113189 0.819337 0.355506 -1.143294 -0.182823 0.082600 -0.051788 0.207194 -0.028033 -0.023392 -0.062486 0.029832 0.562045 -0.138709 -0.062382 0.201091 7.622170 5.265655 -0.451484 -0.913320 4.757711 -0.963842 12.843143 -0.000210 286 O 8.742946 2.142931 20.536541 -0.457761 39.890542 0.57621672E+03 0.14174363E+05 9.483577 7.596922 -0.395357 1.931558 0.994338 27.651630 74.902415 0.662930 0.375596 -1.119816 -0.087446 0.022487 0.004259 0.090392 -0.041256 0.025501 -0.000727 0.058354 -0.223149 -0.079400 -0.011539 0.090940 10.787258 14.745864 -4.105316 3.104725 9.215184 -1.504189 8.400726 0.046475 287 O 5.631995 0.948358 2.297118 -0.477515 36.718047 0.56615723E+03 0.13822189E+05 8.913233 7.469422 -0.090464 2.038237 0.995161 27.139484 72.489750 0.678888 0.369546 -1.127913 -0.049728 -0.005667 0.030402 0.058560 0.009945 -0.057628 0.015669 -0.026611 0.183494 -0.073611 -0.014031 0.087642 10.096358 7.620159 -0.805633 -1.657107 6.913222 0.507202 15.755692 0.015991 288 O 11.098707 0.600273 20.894872 -0.452035 35.759366 0.57657765E+03 0.14145751E+05 8.809483 7.526638 -0.241755 1.983125 0.997126 27.199622 72.909872 0.677583 0.368447 -1.128368 0.166476 0.028284 0.026875 0.170987 0.024398 -0.007768 0.015931 0.188102 -0.178724 -0.080769 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-1.128086 -0.049530 0.031147 0.004823 0.058708 -0.058992 -0.009619 -0.017067 -0.104987 -0.049156 -0.075068 -0.013400 0.088469 10.084714 7.611607 -1.655991 0.804369 15.736558 -0.507216 6.905977 0.016072 292 O 13.602714 10.217543 20.754358 -0.452088 35.752137 0.57641905E+03 0.14140640E+05 8.806664 7.524144 -0.237966 1.984180 0.997025 27.200347 72.904503 0.677904 0.368305 -1.128497 0.166672 0.025984 -0.028585 0.171090 -0.007817 -0.025344 -0.016684 0.183617 -0.193135 -0.081758 -0.045757 0.127515 9.928276 13.887362 -0.580426 -0.954537 6.347922 -1.911607 9.549544 0.119308 293 O 5.295447 3.121616 13.671239 -0.146312 24.555077 0.31572121E+03 0.66351006E+04 6.753161 5.470837 0.445081 2.272572 0.999519 22.084456 54.038199 0.819837 0.355496 -1.143330 -0.183413 0.051501 0.083151 0.207863 0.023070 -0.028274 0.061029 -0.267303 -0.325765 -0.138472 -0.062603 0.201075 7.613143 5.259930 0.912183 -0.450634 12.827454 0.962027 4.752044 -0.000182 294 O 6.238953 0.818092 12.820256 -0.457795 39.899807 0.57650146E+03 0.14182656E+05 9.482462 7.597179 -0.387727 1.933633 0.994280 27.663697 74.930522 0.663152 0.375436 -1.119972 -0.086858 -0.003940 0.022000 0.089687 -0.026184 -0.041288 0.000668 0.141110 0.023146 -0.079692 -0.011635 0.091327 10.784444 14.739701 -3.102501 -4.102838 8.399936 1.503173 9.213696 0.046560 295 O 13.143997 19.057507 11.625678 -0.478757 36.656237 0.56502009E+03 0.13785885E+05 8.898206 7.457684 -0.082541 2.041342 0.995093 27.127053 72.406474 0.680080 0.369127 -1.128365 -0.048644 -0.029823 -0.006545 0.057433 0.057681 0.010416 -0.015051 -0.103507 -0.050261 -0.073478 -0.013280 0.086757 10.078364 7.607878 1.654139 -0.804606 15.725050 -0.506367 6.902165 0.016098 296 O 8.594718 0.459762 11.277597 -0.451215 35.673381 0.57486763E+03 0.14091901E+05 8.791411 7.512090 -0.232549 1.986411 0.997080 27.170005 72.775679 0.678765 0.368116 -1.128736 0.167538 -0.025828 0.028530 0.171901 0.008218 0.025249 -0.015941 0.184746 -0.193781 -0.081381 -0.046797 0.128178 9.909830 13.860983 0.580069 0.951276 6.337360 -1.907175 9.531146 0.119269 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 31.893052 The total net atomic charge of the unit cell is -0.000009 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= 113378 The rms potential error without charges in kcal/mol is= 4.32315 The rms potential error with partial charges in kcal/mol is= 1.45029 The RRMSE value at monopole order= 0.33547 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.44391 The RRMSE value at monopole order with cloud penetration is= 0.33400 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.68818 The RRMSE value at dipole order= 0.15918 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.67693 The RRMSE value at dipole order with cloud penetration= 0.15658 ****************************************************** 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.