110 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.882000 0.000000 0.000000 }, { -6.591890 13.174036 0.000000 }, { 6.591959 6.743190 11.317408 }] Mn 13.707510 12.039572 10.584040 0.997072 Mn 0.174559 7.877654 0.733368 0.997094 Mn -3.295945 6.587018 0.000000 1.163878 Mn 3.645055 6.587018 0.000000 1.163880 Si 6.766494 7.416385 7.957043 0.653322 Si 7.115575 12.500841 3.360365 0.653322 H 5.550373 4.822219 7.436669 0.103513 H 13.040658 15.833846 8.256049 0.117996 H 1.785907 17.129585 11.029946 0.102485 H 8.176094 6.112689 10.210565 0.097493 H 5.893535 10.182938 7.976509 0.099984 H 4.097657 11.399825 8.807207 0.107726 H 16.282238 7.974105 10.157374 0.122437 H 18.102616 6.756699 9.336862 0.102344 H 7.982599 5.641509 5.994831 0.103517 H 7.782415 5.238579 3.717769 0.117995 H 5.155181 8.284795 3.411067 0.102486 H 5.356892 8.685027 5.683602 0.097492 H 7.639467 8.849180 10.323740 0.099983 H 9.435354 10.185682 10.943934 0.107719 H 11.132758 9.592106 7.309914 0.122436 H 9.312372 8.264090 6.684061 0.102347 H 8.331696 15.095007 3.880739 0.103512 H 0.841411 4.083380 3.061359 0.117997 H 12.096162 2.787641 0.287462 0.102485 H 12.297865 0.630501 1.106843 0.097493 H 7.988534 9.734288 3.340899 0.099984 H 9.784412 8.517401 2.510201 0.107726 H -2.400169 11.943121 1.160034 0.122438 H -4.220547 13.160527 1.980546 0.102344 H 5.899470 14.275717 5.322577 0.103517 H 6.099654 14.678647 7.599639 0.117996 H 8.726888 11.632431 7.906341 0.102486 H 8.525177 11.232199 5.633806 0.097492 H 6.242602 11.068046 0.993668 0.099983 H 4.446715 9.731544 0.373474 0.107719 H 2.749311 10.325120 4.007494 0.122436 H 4.569697 11.653136 4.633347 0.102347 C 6.862988 5.710425 8.716894 -0.196979 C -0.455391 17.826735 8.164378 -0.083383 C -0.339567 16.536237 8.653517 -0.104278 C 0.502803 16.261423 9.717692 -0.029771 C 1.212230 17.300414 10.292051 -0.103071 C 1.091381 18.586762 9.798159 -0.077940 C 14.558395 14.864501 10.232295 0.623833 C 5.257850 8.341141 8.582670 -0.193585 C 5.190955 9.730517 8.428187 -0.075742 C 4.123202 10.456873 8.920268 -0.094573 C 16.968763 9.807825 9.581657 -0.028305 C 16.998008 8.424160 9.725162 -0.088768 C 18.082753 7.701397 9.230931 -0.081543 C 15.838737 10.596612 10.158619 0.587035 C 6.669992 7.195951 6.102573 -0.196947 C 7.396475 6.179896 5.476720 -0.083395 C 7.280645 5.939556 4.117726 -0.104273 C 6.438276 6.713098 3.336938 -0.029781 C 5.728857 7.738327 3.935515 -0.103052 C 5.849711 7.972460 5.293378 -0.077957 C 6.264679 6.440159 1.873484 0.623820 C 8.275143 8.427186 8.431243 -0.193589 C 8.342046 9.005632 9.703885 -0.075751 C 9.409804 9.800155 10.076002 -0.094574 C 10.446241 10.036120 9.179889 -0.028294 C 10.416990 9.451166 7.917772 -0.088767 C 9.332239 8.656635 7.549843 -0.081544 C 11.576274 10.935517 9.562191 0.587033 C 7.019081 14.206801 2.600514 -0.196978 C 14.337460 2.090491 3.153030 -0.083383 C 14.221636 3.380989 2.663891 -0.104277 C 13.379266 3.655803 1.599716 -0.029772 C 12.669839 2.616812 1.025357 -0.103071 C 12.790688 1.330464 1.519249 -0.077940 C -0.676326 5.052725 1.085113 0.623834 C 8.624219 11.576085 2.734738 -0.193584 C 8.691114 10.186709 2.889221 -0.075742 C 9.758867 9.460353 2.397140 -0.094574 C -3.086694 10.109401 1.735751 -0.028306 C -3.115939 11.493066 1.592246 -0.088767 C -4.200684 12.215829 2.086477 -0.081543 C -1.956668 9.320614 1.158789 0.587036 C 7.212077 12.721275 5.214835 -0.196946 C 6.485594 13.737330 5.840688 -0.083394 C 6.601424 13.977670 7.199682 -0.104273 C 7.443793 13.204128 7.980470 -0.029782 C 8.153212 12.178899 7.381893 -0.103052 C 8.032358 11.944766 6.024030 -0.077957 C 7.617390 13.477067 9.443924 0.623820 C 5.606926 11.490040 2.886165 -0.193589 C 5.540023 10.911594 1.613523 -0.075751 C 4.472265 10.117071 1.241406 -0.094573 C 3.435828 9.881106 2.137519 -0.028295 C 3.465079 10.466060 3.399636 -0.088767 C 4.549830 11.260591 3.767565 -0.081544 C 2.305795 8.981709 1.755217 0.587034 O 13.733987 13.993006 9.819436 -0.564525 O 15.490555 14.632127 11.035378 -0.610794 O 15.919769 11.875954 10.169031 -0.632329 O 14.807664 10.033322 10.580984 -0.506403 O 7.089081 5.639404 1.336133 -0.564518 O 5.332520 7.011126 1.262796 -0.610790 O 11.495248 11.599299 10.655906 -0.632329 O 12.607344 11.010038 8.862096 -0.506395 O 0.148082 5.924220 1.497972 -0.564531 O -1.608486 5.285099 0.282030 -0.610794 O -2.037700 8.041272 1.148377 -0.632335 O -0.925595 9.883904 0.736424 -0.506407 O 6.792988 14.277822 9.981275 -0.564524 O 8.549549 12.906100 10.054612 -0.610791 O 2.386821 8.317927 0.661502 -0.632335 O 1.274725 8.907188 2.455312 -0.506399 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 13.707510 12.039572 10.584040 0.997072 155.641034 0.36526131E+04 0.13690578E+06 22.892853 19.067588 0.100780 1.825538 0.999782 54.139373 158.575266 0.437793 0.373267 -1.167955 0.000008 -0.017776 -0.010094 0.020442 0.009331 -0.016417 -0.032632 -0.000735 0.078561 -0.031261 -0.019053 0.050314 28.431318 40.087399 -0.034866 0.061350 25.892496 5.520529 19.314060 4.695012 2 Mn 0.174559 7.877654 0.733368 0.997094 155.638885 0.36525507E+04 0.13690278E+06 22.892604 19.067392 0.100804 1.825548 0.999782 54.138971 158.573396 0.437797 0.373265 -1.167957 -0.000008 0.017775 0.010093 0.020441 0.009330 -0.016415 -0.032631 -0.000735 0.078558 -0.031261 -0.019051 0.050312 28.430995 40.086912 -0.034868 0.061358 25.892209 5.520455 19.313864 4.695006 3 Mn -3.295945 6.587018 0.000000 1.163878 152.453941 0.31683355E+04 0.11434165E+06 22.540653 18.003103 0.092212 1.856487 0.999957 49.613191 141.522359 0.442423 0.383614 -1.162677 0.000000 0.000001 0.000000 0.000001 0.025429 -0.115121 -0.093756 -0.036685 0.511684 -0.146795 -0.095963 0.242758 27.457422 37.568409 -7.731686 6.198022 29.658085 2.504257 15.145772 4.800630 4 Mn 3.645055 6.587018 0.000000 1.163880 152.453252 0.31683112E+04 0.11434054E+06 22.540557 18.003008 0.092225 1.856491 0.999957 49.613120 141.521907 0.442425 0.383613 -1.162678 -0.000000 0.000001 0.000000 0.000001 0.085868 -0.080777 -0.149049 -0.129511 0.233266 -0.146796 -0.095952 0.242749 27.457323 37.568373 -1.367112 9.814486 21.150227 7.573353 23.653369 4.800630 5 Si 6.766494 7.416385 7.957043 0.653322 124.824452 0.24118188E+04 0.84605216E+05 19.736423 15.181973 0.241906 1.837308 0.996899 54.617245 174.948293 0.487204 0.358379 -1.136439 -0.000004 -0.001574 -0.000867 0.001797 -0.002407 0.004234 0.003575 -0.017334 0.008661 -0.011959 0.002722 0.009237 24.983294 19.340453 -0.103200 0.181568 27.433956 -0.622336 28.175473 0.000612 6 Si 7.115575 12.500841 3.360365 0.653322 124.824435 0.24118190E+04 0.84605228E+05 19.736422 15.181975 0.241906 1.837308 0.996899 54.617247 174.948307 0.487204 0.358379 -1.136439 0.000004 0.001574 0.000867 0.001797 -0.002407 0.004234 0.003575 -0.017334 0.008660 -0.011959 0.002722 0.009237 24.983289 19.340450 -0.103197 0.181567 27.433951 -0.622335 28.175466 0.000612 7 H 5.550373 4.822219 7.436669 0.103513 1.276220 0.95003522E+01 0.95663246E+02 1.825605 1.713279 -0.961365 2.412045 0.998258 3.404405 9.112964 0.524993 1.158638 -0.739675 -0.026987 0.004265 -0.031005 0.041326 0.003050 0.018829 0.000983 -0.006097 -0.006031 -0.020942 0.003529 0.017413 1.879141 1.731820 -0.122256 0.444269 1.694072 -0.300526 2.211533 -0.000004 8 H 13.040658 15.833846 8.256049 0.117996 1.232225 0.91151369E+01 0.90464928E+02 1.751329 1.653798 -1.071455 2.366666 0.997544 3.308874 8.675483 0.548474 1.125208 -0.748193 -0.021122 -0.028132 -0.019997 0.040465 0.005373 0.016558 0.005600 -0.002629 0.002355 -0.017067 -0.002335 0.019402 1.780075 1.625782 0.366586 0.222362 2.113403 0.190669 1.601038 0.000011 9 H 1.785907 17.129585 11.029946 0.102485 1.169080 0.86602908E+01 0.87636879E+02 1.876742 1.748305 -1.535215 2.129818 0.992256 4.084118 12.012817 0.457318 1.323528 -0.695655 0.019356 -0.006178 0.026825 0.033651 0.003343 0.005216 -0.002554 -0.001779 0.005103 -0.007776 0.002300 0.005476 1.944321 1.850988 -0.174385 0.584583 1.703247 -0.241485 2.278728 -0.000260 10 H 8.176094 6.112689 10.210565 0.097493 1.185661 0.90352951E+01 0.91513628E+02 1.844583 1.751575 -1.211846 2.288676 0.995269 3.765400 10.734679 0.474915 1.273346 -0.709257 0.021286 0.026022 0.017455 0.037880 0.004055 0.011025 0.003425 -0.004015 -0.014548 -0.013553 0.000978 0.012575 1.879612 1.642144 0.368722 0.210407 2.301302 0.150910 1.695390 0.000004 11 H 5.893535 10.182938 7.976509 0.099984 1.038477 0.75689564E+01 0.74038009E+02 1.748493 1.648112 -1.161686 2.314817 0.995510 3.786218 10.940064 0.465285 1.345763 -0.692941 0.025825 0.020028 -0.017161 0.036913 0.000032 -0.010401 -0.002672 -0.007785 -0.017916 -0.014350 0.005504 0.008845 1.807419 2.024813 0.306721 -0.428870 1.664688 -0.213643 1.732754 -0.000030 12 H 4.097657 11.399825 8.807207 0.107726 1.261854 0.97155492E+01 0.99614324E+02 1.888945 1.792948 -1.164942 2.318843 0.995938 3.644181 10.252688 0.481451 1.240792 -0.718102 0.002198 0.037397 -0.007358 0.038177 0.001959 -0.004147 -0.007186 -0.010904 -0.030197 -0.013240 -0.000230 0.013470 1.919067 1.662701 -0.118192 -0.111941 2.486548 -0.059455 1.607951 0.000543 13 H 16.282238 7.974105 10.157374 0.122437 1.175571 0.86402054E+01 0.84756509E+02 1.712101 1.623102 -0.940010 2.433404 0.998720 3.233300 8.475167 0.546082 1.143402 -0.743927 -0.031428 -0.022994 0.017418 0.042660 0.008449 -0.008460 -0.005944 -0.011259 -0.027372 -0.014480 -0.003491 0.017972 1.734689 2.019771 0.245535 -0.315893 1.662073 -0.168985 1.522223 0.000050 14 H 18.102616 6.756699 9.336862 0.102344 1.240319 0.91433449E+01 0.91738653E+02 1.824086 1.704832 -1.009942 2.383271 0.998044 3.496429 9.527052 0.512117 1.192036 -0.730054 -0.003672 -0.038572 0.005215 0.039096 0.004600 -0.009610 -0.004896 -0.011881 -0.028546 -0.015924 0.000854 0.015070 1.884701 1.540949 -0.156696 -0.049202 2.622464 -0.107384 1.490689 -0.000004 15 H 7.982599 5.641509 5.994831 0.103517 1.276205 0.95002107E+01 0.95661545E+02 1.825598 1.713273 -0.961391 2.412038 0.998258 3.404377 9.112901 0.524990 1.158647 -0.739673 0.026984 -0.024452 0.019535 0.041324 -0.017737 0.007016 0.003135 -0.002486 0.004807 -0.020943 0.003531 0.017412 1.879135 1.731812 -0.319080 0.332425 1.811661 -0.370591 2.093932 -0.000004 16 H 7.782415 5.238579 3.717769 0.117995 1.232220 0.91150819E+01 0.90464228E+02 1.751324 1.653792 -1.071494 2.366653 0.997543 3.308864 8.675444 0.548475 1.125207 -0.748194 0.021119 -0.031579 -0.013929 0.040463 -0.016975 0.003859 0.002725 -0.007452 -0.012113 -0.017067 -0.002335 0.019402 1.780069 1.625773 -0.378662 -0.201105 1.902955 0.316059 1.811479 0.000010 17 H 5.155181 8.284795 3.411067 0.102486 1.169076 0.86602439E+01 0.87636295E+02 1.876739 1.748301 -1.535227 2.129815 0.992256 4.084110 12.012790 0.457319 1.323529 -0.695654 -0.019353 0.019882 -0.019040 0.033651 -0.006194 -0.000201 -0.001945 -0.000759 0.008160 -0.007776 0.002300 0.005477 1.944319 1.850985 -0.412942 0.449032 1.915585 -0.368002 2.066386 -0.000260 18 H 5.356892 8.685027 5.683602 0.097492 1.185630 0.90349917E+01 0.91509707E+02 1.844545 1.751542 -1.211870 2.288668 0.995269 3.765345 10.734442 0.474922 1.273341 -0.709259 -0.021285 0.028311 0.013421 0.037878 -0.011548 0.002159 0.005708 -0.000183 -0.003032 -0.013551 0.000976 0.012575 1.879573 1.642108 -0.369472 -0.209051 1.986813 0.338256 2.009798 0.000004 19 H 7.639467 8.849180 10.323740 0.099983 1.038484 0.75690121E+01 0.74038676E+02 1.748499 1.648116 -1.161736 2.314794 0.995509 3.786231 10.940104 0.465285 1.345760 -0.692942 -0.025825 -0.004492 0.025988 0.036911 0.008917 -0.005351 0.004379 0.004051 0.017592 -0.014349 0.005502 0.008847 1.807426 2.024820 0.211436 -0.483020 1.527039 -0.131629 1.870417 -0.000030 20 H 9.435354 10.185682 10.943934 0.107719 1.261845 0.97154759E+01 0.99613465E+02 1.888944 1.792948 -1.164838 2.318890 0.995939 3.644179 10.252704 0.481448 1.240802 -0.718100 -0.002195 0.012824 0.035895 0.038180 0.002560 -0.003808 0.005615 0.010581 0.034260 -0.013239 -0.000231 0.013470 1.919066 1.662704 0.156664 0.044239 1.785851 0.358032 2.308642 0.000543 21 H 11.132758 9.592106 7.309914 0.122436 1.175577 0.86402742E+01 0.84757417E+02 1.712113 1.623113 -0.939869 2.433464 0.998722 3.233315 8.475239 0.546078 1.143408 -0.743926 0.031430 0.003197 -0.028669 0.042661 0.002944 -0.011589 0.005666 0.008221 0.031070 -0.014482 -0.003489 0.017971 1.734702 2.019785 0.145698 -0.372627 1.410261 -0.018944 1.774059 0.000050 22 H 9.312372 8.264090 6.684061 0.102347 1.240341 0.91435360E+01 0.91741063E+02 1.824107 1.704849 -1.009941 2.383268 0.998044 3.496458 9.527161 0.512115 1.192035 -0.730054 0.003668 -0.015264 -0.035807 0.039097 0.005900 -0.008870 0.006556 0.007341 0.029122 -0.015921 0.000853 0.015068 1.884723 1.540965 0.122477 0.109432 1.692788 0.446557 2.420416 -0.000004 23 H 8.331696 15.095007 3.880739 0.103512 1.276225 0.95003974E+01 0.95663817E+02 1.825610 1.713283 -0.961369 2.412042 0.998258 3.404412 9.112989 0.524992 1.158638 -0.739675 0.026987 -0.004265 0.031005 0.041326 0.003050 0.018829 0.000983 -0.006097 -0.006031 -0.020942 0.003529 0.017413 1.879147 1.731824 -0.122256 0.444271 1.694076 -0.300528 2.211539 -0.000004 24 H 0.841411 4.083380 3.061359 0.117997 1.232223 0.91151126E+01 0.90464637E+02 1.751328 1.653796 -1.071451 2.366668 0.997545 3.308869 8.675471 0.548474 1.125209 -0.748193 0.021122 0.028132 0.019997 0.040465 0.005373 0.016558 0.005599 -0.002629 0.002355 -0.017067 -0.002335 0.019402 1.780073 1.625781 0.366586 0.222361 2.113401 0.190669 1.601037 0.000011 25 H 12.096162 2.787641 0.287462 0.102485 1.169078 0.86602745E+01 0.87636667E+02 1.876740 1.748303 -1.535213 2.129819 0.992256 4.084114 12.012800 0.457319 1.323527 -0.695655 -0.019356 0.006178 -0.026825 0.033651 0.003343 0.005216 -0.002554 -0.001779 0.005103 -0.007776 0.002300 0.005476 1.944319 1.850986 -0.174385 0.584582 1.703245 -0.241484 2.278725 -0.000260 26 H 12.297865 0.630501 1.106843 0.097493 1.185661 0.90352965E+01 0.91513645E+02 1.844583 1.751575 -1.211847 2.288676 0.995269 3.765400 10.734679 0.474915 1.273346 -0.709257 -0.021286 -0.026022 -0.017455 0.037881 0.004055 0.011025 0.003425 -0.004015 -0.014548 -0.013553 0.000978 0.012575 1.879612 1.642144 0.368722 0.210407 2.301302 0.150910 1.695391 0.000004 27 H 7.988534 9.734288 3.340899 0.099984 1.038479 0.75689688E+01 0.74038156E+02 1.748494 1.648113 -1.161687 2.314816 0.995510 3.786221 10.940073 0.465285 1.345762 -0.692941 -0.025825 -0.020028 0.017160 0.036913 0.000032 -0.010401 -0.002672 -0.007785 -0.017916 -0.014350 0.005504 0.008845 1.807420 2.024815 0.306722 -0.428870 1.664689 -0.213643 1.732755 -0.000030 28 H 9.784412 8.517401 2.510201 0.107726 1.261851 0.97155186E+01 0.99613932E+02 1.888942 1.792945 -1.164940 2.318845 0.995938 3.644176 10.252670 0.481452 1.240793 -0.718102 -0.002198 -0.037397 0.007358 0.038177 0.001959 -0.004148 -0.007186 -0.010904 -0.030198 -0.013240 -0.000230 0.013470 1.919064 1.662699 -0.118191 -0.111941 2.486543 -0.059455 1.607949 0.000543 29 H -2.400169 11.943121 1.160034 0.122438 1.175570 0.86401992E+01 0.84756437E+02 1.712101 1.623102 -0.940010 2.433405 0.998720 3.233299 8.475165 0.546082 1.143402 -0.743927 0.031428 0.022994 -0.017418 0.042660 0.008449 -0.008460 -0.005944 -0.011259 -0.027372 -0.014480 -0.003491 0.017972 1.734689 2.019771 0.245535 -0.315892 1.662072 -0.168984 1.522223 0.000050 30 H -4.220547 13.160527 1.980546 0.102344 1.240320 0.91433562E+01 0.91738795E+02 1.824087 1.704833 -1.009944 2.383270 0.998044 3.496431 9.527059 0.512117 1.192036 -0.730054 0.003672 0.038572 -0.005215 0.039096 0.004600 -0.009610 -0.004896 -0.011881 -0.028545 -0.015924 0.000854 0.015070 1.884702 1.540950 -0.156696 -0.049202 2.622465 -0.107384 1.490690 -0.000004 31 H 5.899470 14.275717 5.322577 0.103517 1.276208 0.95002401E+01 0.95661912E+02 1.825601 1.713275 -0.961395 2.412035 0.998258 3.404382 9.112917 0.524990 1.158646 -0.739673 -0.026984 0.024452 -0.019535 0.041323 -0.017737 0.007016 0.003135 -0.002486 0.004807 -0.020943 0.003531 0.017412 1.879138 1.731815 -0.319081 0.332425 1.811664 -0.370592 2.093935 -0.000004 32 H 6.099654 14.678647 7.599639 0.117996 1.232216 0.91150384E+01 0.90463692E+02 1.751320 1.653789 -1.071488 2.366656 0.997543 3.308857 8.675422 0.548476 1.125208 -0.748193 -0.021119 0.031579 0.013929 0.040463 -0.016975 0.003859 0.002725 -0.007452 -0.012112 -0.017067 -0.002335 0.019402 1.780065 1.625770 -0.378660 -0.201104 1.902950 0.316058 1.811475 0.000010 33 H 8.726888 11.632431 7.906341 0.102486 1.169074 0.86602217E+01 0.87636019E+02 1.876738 1.748299 -1.535225 2.129816 0.992256 4.084105 12.012774 0.457319 1.323530 -0.695654 0.019353 -0.019882 0.019040 0.033651 -0.006194 -0.000201 -0.001945 -0.000759 0.008160 -0.007776 0.002300 0.005477 1.944317 1.850983 -0.412941 0.449031 1.915583 -0.368002 2.066384 -0.000260 34 H 8.525177 11.232199 5.633806 0.097492 1.185630 0.90349979E+01 0.91509789E+02 1.844546 1.751543 -1.211871 2.288667 0.995269 3.765346 10.734447 0.474922 1.273341 -0.709259 0.021285 -0.028311 -0.013421 0.037878 -0.011548 0.002159 0.005708 -0.000183 -0.003032 -0.013551 0.000976 0.012575 1.879574 1.642109 -0.369472 -0.209051 1.986814 0.338256 2.009799 0.000004 35 H 6.242602 11.068046 0.993668 0.099983 1.038485 0.75690174E+01 0.74038745E+02 1.748500 1.648117 -1.161736 2.314794 0.995509 3.786233 10.940113 0.465285 1.345761 -0.692942 0.025825 0.004493 -0.025988 0.036911 0.008917 -0.005351 0.004379 0.004051 0.017592 -0.014349 0.005502 0.008847 1.807427 2.024821 0.211436 -0.483020 1.527040 -0.131629 1.870419 -0.000030 36 H 4.446715 9.731544 0.373474 0.107719 1.261844 0.97154615E+01 0.99613279E+02 1.888942 1.792947 -1.164837 2.318890 0.995939 3.644177 10.252696 0.481448 1.240802 -0.718100 0.002195 -0.012824 -0.035895 0.038180 0.002560 -0.003808 0.005615 0.010581 0.034260 -0.013239 -0.000231 0.013470 1.919064 1.662703 0.156664 0.044239 1.785849 0.358031 2.308640 0.000543 37 H 2.749311 10.325120 4.007494 0.122436 1.175577 0.86402716E+01 0.84757398E+02 1.712114 1.623114 -0.939866 2.433465 0.998722 3.233314 8.475241 0.546077 1.143410 -0.743925 -0.031430 -0.003197 0.028669 0.042661 0.002944 -0.011589 0.005666 0.008221 0.031069 -0.014482 -0.003489 0.017971 1.734703 2.019786 0.145698 -0.372627 1.410262 -0.018944 1.774060 0.000050 38 H 4.569697 11.653136 4.633347 0.102347 1.240344 0.91435674E+01 0.91741461E+02 1.824110 1.704852 -1.009945 2.383266 0.998044 3.496464 9.527183 0.512115 1.192035 -0.730054 -0.003668 0.015264 0.035807 0.039097 0.005900 -0.008870 0.006556 0.007341 0.029122 -0.015921 0.000853 0.015068 1.884726 1.540967 0.122478 0.109432 1.692791 0.446559 2.420421 -0.000004 39 C 6.862988 5.710425 8.716894 -0.196979 44.755402 0.61887624E+03 0.15848033E+05 11.068787 8.379202 -0.367540 1.852769 0.997931 31.713359 94.281608 0.562214 0.425435 -1.061499 0.003514 -0.075455 0.026606 0.080086 -0.013757 -0.024169 0.002284 0.014162 0.007130 -0.024448 -0.007391 0.031839 13.741003 8.253794 -0.186805 3.363987 19.744057 -5.501508 13.225157 0.002551 40 C -0.455391 17.826735 8.164378 -0.083383 32.800266 0.41845983E+03 0.97585511E+04 8.894883 6.816959 0.095839 2.002490 0.999742 29.136509 83.817961 0.630690 0.416446 -1.062650 0.026563 -0.006858 0.028097 0.039270 -0.002695 0.022570 0.010002 0.049605 0.047222 -0.035784 -0.003494 0.039278 10.446165 6.339290 0.204866 2.231278 15.574668 -3.624209 9.424537 -0.000554 41 C -0.339567 16.536237 8.653517 -0.104278 33.072120 0.41104028E+03 0.95169432E+04 8.900011 6.726829 0.104364 2.004267 0.999607 28.890899 82.084210 0.640804 0.412827 -1.067860 0.021318 0.022557 0.008525 0.032186 0.017761 0.004484 0.026193 0.014805 0.008021 -0.033254 0.000739 0.032514 10.480910 6.684942 -0.381266 2.730677 15.229504 -4.005860 9.528284 0.002389 42 C 0.502803 16.261423 9.717692 -0.029771 36.428125 0.43038312E+03 0.10008309E+05 9.501948 6.855477 0.121706 2.045706 0.999346 27.014805 75.148352 0.643205 0.409498 -1.077690 -0.007201 0.046666 -0.017771 0.050452 0.001948 -0.006776 -0.001110 0.009075 0.004165 -0.005666 -0.004160 0.009826 11.943838 7.168295 -0.845384 2.939812 19.124242 -4.193416 9.538976 0.000292 43 C 1.212230 17.300414 10.292051 -0.103071 34.447313 0.44591734E+03 0.10612463E+05 9.399716 7.174819 -0.167992 1.922389 0.998936 29.814394 87.911436 0.594491 0.432911 -1.047732 -0.016291 0.008790 -0.027555 0.033196 -0.007189 -0.008128 -0.004931 0.054542 0.038035 -0.035291 0.009147 0.026145 11.142673 6.995240 -0.160332 2.789607 16.681493 -3.274217 9.751286 0.002470 44 C 1.091381 18.586762 9.798159 -0.077940 33.145657 0.41959805E+03 0.98208558E+04 9.029486 6.854267 0.085815 2.000525 0.999769 29.335690 85.368914 0.623262 0.419875 -1.057331 -0.019019 -0.031339 -0.019714 0.041623 0.013826 -0.005540 0.029860 0.034898 -0.018235 -0.043504 0.016632 0.026872 10.808846 6.581919 -0.421482 2.764797 15.615563 -4.338792 10.229057 -0.000636 45 C 14.558395 14.864501 10.232295 0.623833 23.796549 0.24806873E+03 0.51306816E+04 7.698944 5.623009 -0.088243 2.033373 0.999432 22.116177 62.045181 0.619593 0.477966 -1.015755 0.009963 -0.064442 0.038822 0.075889 -0.013740 -0.064872 0.041656 0.053307 0.199303 -0.073166 -0.041762 0.114929 9.423916 7.828617 0.002264 2.229379 14.062119 -2.418453 6.381014 0.019048 46 C 5.257850 8.341141 8.582670 -0.193585 41.551340 0.62693050E+03 0.16116580E+05 10.517171 8.457617 -0.384647 1.847836 0.997762 31.833769 95.021523 0.556858 0.427866 -1.059309 -0.066676 0.044955 0.024742 0.084135 0.000177 0.015712 0.009556 0.019139 0.066929 -0.023319 -0.008221 0.031540 12.061163 13.357665 -2.299179 -4.629594 13.624359 0.269910 9.201467 0.002230 47 C 5.190955 9.730517 8.428187 -0.075742 32.244290 0.43515037E+03 0.10279771E+05 8.914416 7.036447 0.086036 2.008244 0.999319 29.256758 85.584374 0.607664 0.426677 -1.052905 -0.025858 -0.018775 0.023187 0.039481 0.030389 0.003736 -0.005052 -0.003824 0.042731 -0.038298 0.014824 0.023474 10.242507 11.591197 -2.450043 -4.056875 11.380712 0.659060 7.755612 -0.000504 48 C 4.123202 10.456873 8.920268 -0.094573 32.357486 0.42779790E+03 0.10053242E+05 8.913624 6.956476 -0.004713 1.973637 0.999575 29.344101 85.341040 0.614423 0.424201 -1.055474 0.005813 -0.026111 0.007465 0.027772 0.009650 0.025368 -0.010581 -0.029087 -0.002466 -0.037504 0.016354 0.021149 10.330848 12.838713 -2.626940 -4.621781 10.292310 0.963609 7.861520 0.002066 49 C 16.968763 9.807825 9.581657 -0.028305 37.736299 0.43833515E+03 0.10247204E+05 9.771588 6.948463 -0.038353 1.996595 0.999142 27.173344 75.963776 0.634314 0.413050 -1.074608 0.032779 -0.028080 -0.021522 0.048230 -0.004110 0.012113 -0.001101 0.010152 -0.011740 -0.011940 -0.003786 0.015725 12.545272 16.215931 -5.383519 -5.018448 13.687007 1.750727 7.732878 -0.002669 50 C 16.998008 8.424160 9.725162 -0.088768 31.295318 0.41136438E+03 0.95367374E+04 8.645838 6.794796 0.148700 2.030353 0.999701 28.559311 81.484720 0.627734 0.420879 -1.061555 0.020832 0.008439 -0.014043 0.026503 0.026839 0.007010 -0.012609 0.013487 0.042538 -0.038617 0.016807 0.021810 9.810707 11.353487 -3.039594 -2.826993 11.917334 0.686235 6.161301 0.002421 51 C 18.082753 7.701397 9.230931 -0.081543 31.244606 0.41645664E+03 0.97026029E+04 8.598902 6.803965 0.180882 2.031546 0.999809 29.055248 83.612273 0.630670 0.416856 -1.062126 -0.005615 0.038432 -0.003657 0.039012 0.019696 0.012246 -0.008585 -0.053722 0.021120 -0.041105 0.010400 0.030705 9.718250 11.072163 -2.245647 -3.437977 11.209148 0.196162 6.873440 -0.000476 52 C 15.838737 10.596612 10.158619 0.587035 25.998336 0.26278749E+03 0.55004850E+04 8.161127 5.756393 -0.016879 2.049381 0.999539 22.455376 62.868992 0.618846 0.472855 -1.020989 -0.044880 0.054176 0.009702 0.071016 0.006607 0.065786 -0.030112 -0.011019 0.260912 -0.082902 -0.034884 0.117786 10.471576 14.542162 -4.024912 -3.624297 11.088326 2.026502 5.784241 0.016220 53 C 6.669992 7.195951 6.102573 -0.196947 44.753455 0.61884402E+03 0.15846983E+05 11.068437 8.378959 -0.367476 1.852798 0.997931 31.712470 94.277929 0.562225 0.425432 -1.061502 -0.003507 -0.015763 -0.078426 0.080072 0.027796 -0.000539 -0.003585 0.004297 -0.022412 -0.024448 -0.007370 0.031819 13.740524 8.253548 -2.794225 1.882283 10.094571 0.247701 22.873454 0.002552 54 C 7.396475 6.179896 5.476720 -0.083395 32.800502 0.41846267E+03 0.97586352E+04 8.894932 6.816988 0.095856 2.002496 0.999742 29.136628 83.818415 0.630687 0.416447 -1.062650 -0.026566 0.020625 -0.020283 0.039275 -0.018005 0.013859 -0.016524 0.005090 -0.086384 -0.035788 -0.003484 0.039272 10.446228 6.339308 -2.021699 0.966123 7.848624 0.979183 17.150750 -0.000555 55 C 7.280645 5.939556 4.117726 -0.104273 33.071748 0.41103407E+03 0.95167598E+04 8.899928 6.726765 0.104408 2.004280 0.999607 28.890738 82.083481 0.640809 0.412825 -1.067862 -0.021317 0.018873 0.015011 0.032186 -0.012945 -0.012978 0.007453 -0.016655 -0.086362 -0.033265 0.000742 0.032523 10.480808 6.684874 -2.150674 1.725260 7.499009 0.600096 17.258540 0.002390 56 C 6.438276 6.713098 3.336938 -0.029781 36.428251 0.43038364E+03 0.10008318E+05 9.501940 6.855462 0.121799 2.045732 0.999346 27.014873 75.148371 0.643208 0.409495 -1.077692 0.007200 0.008614 0.049182 0.050448 0.004829 -0.005146 -0.003430 0.005149 -0.007568 -0.005661 -0.004165 0.009826 11.943832 7.168276 -2.092789 2.231038 8.362421 2.218734 20.300798 0.000290 57 C 5.728857 7.738327 3.935515 -0.103052 34.446710 0.44590695E+03 0.10612149E+05 9.399582 7.174716 -0.167987 1.922395 0.998936 29.814114 87.910203 0.594498 0.432909 -1.047734 0.016289 -0.019171 0.021662 0.033198 0.010658 0.002009 -0.022694 0.024721 -0.051396 -0.035277 0.009140 0.026137 11.142503 6.995133 -2.314373 1.565617 8.687395 1.488765 17.744982 0.002471 58 C 5.849711 7.972460 5.293378 -0.077957 33.146030 0.41960308E+03 0.98210056E+04 9.029582 6.854333 0.085772 2.000512 0.999769 29.335836 85.369554 0.623255 0.419878 -1.057328 0.019022 -0.032971 -0.016810 0.041611 -0.002328 -0.014714 0.010546 0.002491 -0.115542 -0.043526 0.016636 0.026890 10.808972 6.581967 -2.159432 1.777325 7.824669 0.303226 18.020280 -0.000637 59 C 6.264679 6.440159 1.873484 0.623820 23.796401 0.24806649E+03 0.51306183E+04 7.698869 5.622954 -0.088158 2.033400 0.999433 22.116125 62.044715 0.619601 0.477961 -1.015759 -0.009964 0.000376 -0.075223 0.075881 0.062762 -0.021410 -0.035707 -0.076538 -0.190254 -0.073172 -0.041758 0.114929 9.423821 7.828528 -1.916341 1.139180 6.266499 2.226308 14.176436 0.019050 60 C 8.275143 8.427186 8.431243 -0.193589 41.551170 0.62692737E+03 0.16116468E+05 10.517114 8.457576 -0.384640 1.847835 0.997763 31.833701 95.020984 0.556862 0.427864 -1.059311 0.066680 0.044261 0.025975 0.084142 -0.013589 0.007897 -0.014385 -0.021027 -0.053568 -0.023329 -0.008220 0.031550 12.061089 13.357609 5.153967 -0.394532 10.597518 2.073281 12.228140 0.002230 61 C 8.342046 9.005632 9.703885 -0.075751 32.244266 0.43514974E+03 0.10279744E+05 8.914371 7.036409 0.086091 2.008260 0.999319 29.256776 85.584130 0.607670 0.426673 -1.052909 0.025847 0.010307 -0.027990 0.039468 -0.018770 -0.024190 -0.010964 -0.013721 0.013028 -0.038300 0.014823 0.023477 10.242454 11.591164 4.739200 0.028217 9.284905 1.907712 9.851293 -0.000505 62 C 9.409804 9.800155 10.076002 -0.094574 32.357983 0.42780588E+03 0.10053484E+05 8.913743 6.956562 -0.004707 1.973636 0.999575 29.344362 85.342230 0.614416 0.424203 -1.055472 -0.005827 -0.006943 -0.026234 0.027756 -0.026733 0.004696 0.001895 -0.008122 0.060383 -0.037503 0.016349 0.021154 10.330994 12.838932 5.315156 -0.108969 9.345935 1.527545 8.808114 0.002067 63 C 10.446241 10.036120 9.179889 -0.028294 37.735235 0.43832113E+03 0.10246798E+05 9.771442 6.948376 -0.038445 1.996580 0.999142 27.172849 75.962176 0.634315 0.413053 -1.074606 -0.032809 -0.032878 -0.013115 0.048263 -0.008294 0.009724 -0.000172 0.011689 -0.007078 -0.011931 -0.003778 0.015709 12.545063 16.215691 7.066645 2.056016 10.832279 3.451397 10.587219 -0.002670 64 C 10.416990 9.451166 7.917772 -0.088767 31.295525 0.41136811E+03 0.95368480E+04 8.645884 6.794833 0.148660 2.030337 0.999701 28.559448 81.485281 0.627731 0.420880 -1.061554 -0.020840 -0.007750 0.014431 0.026508 -0.019761 -0.019470 -0.018312 0.003915 0.013804 -0.038615 0.016800 0.021815 9.810761 11.353570 3.984453 1.164219 8.272892 2.857695 9.805820 0.002421 65 C 9.332239 8.656635 7.549843 -0.081544 31.244264 0.41645105E+03 0.97024256E+04 8.598777 6.803868 0.180986 2.031575 0.999809 29.055128 83.611322 0.630682 0.416849 -1.062131 0.005600 0.016520 0.034897 0.039014 -0.020590 -0.010667 0.003066 -0.034129 0.079796 -0.041086 0.010401 0.030685 9.718106 11.071999 4.102843 0.169402 8.181750 1.999827 9.900568 -0.000477 66 C 11.576274 10.935517 9.562191 0.587033 25.998117 0.26278538E+03 0.55004317E+04 8.161084 5.756370 -0.016923 2.049367 0.999539 22.455358 62.868960 0.618847 0.472854 -1.020989 0.044867 0.036058 0.041566 0.070999 -0.059896 0.028005 -0.069270 -0.076764 0.063688 -0.082896 -0.034890 0.117786 10.471510 14.542095 5.173650 1.602535 8.955998 3.296900 7.916436 0.016219 67 C 7.019081 14.206801 2.600514 -0.196978 44.755376 0.61887591E+03 0.15848023E+05 11.068782 8.379199 -0.367540 1.852769 0.997931 31.713349 94.281570 0.562214 0.425435 -1.061499 -0.003514 0.075455 -0.026606 0.080086 -0.013757 -0.024169 0.002284 0.014162 0.007130 -0.024448 -0.007391 0.031839 13.740995 8.253792 -0.186803 3.363987 19.744041 -5.501501 13.225151 0.002551 68 C 14.337460 2.090491 3.153030 -0.083383 32.800271 0.41845990E+03 0.97585534E+04 8.894884 6.816959 0.095838 2.002489 0.999742 29.136517 83.817994 0.630690 0.416446 -1.062650 -0.026563 0.006858 -0.028097 0.039270 -0.002695 0.022570 0.010002 0.049605 0.047222 -0.035784 -0.003494 0.039278 10.446165 6.339291 0.204866 2.231280 15.574665 -3.624208 9.424539 -0.000555 69 C 14.221636 3.380989 2.663891 -0.104277 33.072082 0.41103977E+03 0.95169280E+04 8.900004 6.726824 0.104367 2.004268 0.999607 28.890876 82.084117 0.640805 0.412826 -1.067860 -0.021318 -0.022557 -0.008525 0.032186 0.017761 0.004483 0.026192 0.014805 0.008020 -0.033253 0.000740 0.032514 10.480900 6.684936 -0.381265 2.730674 15.229489 -4.005856 9.528275 0.002389 70 C 13.379266 3.655803 1.599716 -0.029772 36.428094 0.43038281E+03 0.10008299E+05 9.501942 6.855474 0.121711 2.045708 0.999346 27.014792 75.148291 0.643205 0.409498 -1.077690 0.007201 -0.046667 0.017771 0.050452 0.001949 -0.006776 -0.001110 0.009076 0.004164 -0.005666 -0.004160 0.009826 11.943828 7.168291 -0.845382 2.939810 19.124224 -4.193410 9.538968 0.000291 71 C 12.669839 2.616812 1.025357 -0.103071 34.447305 0.44591729E+03 0.10612461E+05 9.399714 7.174819 -0.167991 1.922390 0.998936 29.814389 87.911406 0.594491 0.432911 -1.047732 0.016291 -0.008790 0.027555 0.033196 -0.007189 -0.008128 -0.004932 0.054542 0.038034 -0.035291 0.009147 0.026145 11.142669 6.995239 -0.160332 2.789606 16.681484 -3.274215 9.751284 0.002470 72 C 12.790688 1.330464 1.519249 -0.077940 33.145649 0.41959797E+03 0.98208532E+04 9.029485 6.854266 0.085814 2.000525 0.999769 29.335686 85.368899 0.623262 0.419875 -1.057331 0.019018 0.031339 0.019714 0.041623 0.013826 -0.005540 0.029860 0.034898 -0.018236 -0.043504 0.016632 0.026872 10.808844 6.581918 -0.421481 2.764797 15.615557 -4.338789 10.229056 -0.000636 73 C -0.676326 5.052725 1.085113 0.623834 23.796463 0.24806774E+03 0.51306552E+04 7.698923 5.622995 -0.088232 2.033378 0.999432 22.116124 62.044965 0.619594 0.477965 -1.015756 -0.009962 0.064442 -0.038821 0.075889 -0.013740 -0.064872 0.041657 0.053308 0.199303 -0.073167 -0.041762 0.114929 9.423888 7.828597 0.002265 2.229374 14.062069 -2.418443 6.380997 0.019050 74 C 8.624219 11.576085 2.734738 -0.193584 41.551313 0.62693009E+03 0.16116567E+05 10.517167 8.457614 -0.384647 1.847836 0.997762 31.833757 95.021479 0.556858 0.427866 -1.059309 0.066676 -0.044955 -0.024742 0.084135 0.000177 0.015712 0.009556 0.019139 0.066929 -0.023319 -0.008221 0.031540 12.061157 13.357656 -2.299174 -4.629591 13.624352 0.269908 9.201463 0.002228 75 C 8.691114 10.186709 2.889221 -0.075742 32.244292 0.43515044E+03 0.10279773E+05 8.914417 7.036448 0.086036 2.008243 0.999319 29.256762 85.584389 0.607664 0.426677 -1.052905 0.025858 0.018775 -0.023187 0.039481 0.030389 0.003736 -0.005052 -0.003823 0.042730 -0.038298 0.014824 0.023474 10.242506 11.591196 -2.450040 -4.056875 11.380711 0.659059 7.755612 -0.000503 76 C 9.758867 9.460353 2.397140 -0.094574 32.357477 0.42779783E+03 0.10053240E+05 8.913622 6.956475 -0.004711 1.973637 0.999575 29.344094 85.340999 0.614423 0.424200 -1.055474 -0.005813 0.026111 -0.007465 0.027772 0.009650 0.025368 -0.010581 -0.029087 -0.002467 -0.037504 0.016354 0.021150 10.330843 12.838707 -2.626938 -4.621779 10.292305 0.963609 7.861518 0.002066 77 C -3.086694 10.109401 1.735751 -0.028306 37.736265 0.43833482E+03 0.10247194E+05 9.771580 6.948459 -0.038349 1.996597 0.999142 27.173331 75.963709 0.634315 0.413050 -1.074608 -0.032779 0.028080 0.021522 0.048230 -0.004110 0.012113 -0.001101 0.010152 -0.011740 -0.011940 -0.003786 0.015725 12.545259 16.215913 -5.383510 -5.018442 13.686993 1.750725 7.732871 -0.002668 78 C -3.115939 11.493066 1.592246 -0.088767 31.295298 0.41136411E+03 0.95367295E+04 8.645834 6.794794 0.148701 2.030354 0.999701 28.559298 81.484674 0.627734 0.420879 -1.061555 -0.020832 -0.008439 0.014043 0.026503 0.026838 0.007010 -0.012609 0.013488 0.042539 -0.038617 0.016807 0.021810 9.810702 11.353482 -3.039591 -2.826992 11.917327 0.686235 6.161298 0.002419 79 C -4.200684 12.215829 2.086477 -0.081543 31.244606 0.41645667E+03 0.97026037E+04 8.598902 6.803965 0.180881 2.031545 0.999809 29.055249 83.612281 0.630670 0.416856 -1.062126 0.005615 -0.038432 0.003657 0.039012 0.019696 0.012246 -0.008585 -0.053721 0.021121 -0.041105 0.010400 0.030705 9.718250 11.072162 -2.245646 -3.437977 11.209148 0.196161 6.873440 -0.000476 80 C -1.956668 9.320614 1.158789 0.587036 25.998243 0.26278649E+03 0.55004588E+04 8.161107 5.756382 -0.016875 2.049383 0.999539 22.455331 62.868827 0.618846 0.472854 -1.020990 0.044879 -0.054176 -0.009702 0.071016 0.006607 0.065786 -0.030113 -0.011020 0.260915 -0.082903 -0.034884 0.117786 10.471547 14.542118 -4.024893 -3.624284 11.088296 2.026494 5.784228 0.016220 81 C 7.212077 12.721275 5.214835 -0.196946 44.753444 0.61884395E+03 0.15846981E+05 11.068435 8.378959 -0.367476 1.852798 0.997931 31.712467 94.277924 0.562225 0.425432 -1.061501 0.003507 0.015763 0.078426 0.080072 0.027796 -0.000539 -0.003585 0.004297 -0.022412 -0.024448 -0.007370 0.031819 13.740521 8.253548 -2.794225 1.882283 10.094571 0.247701 22.873444 0.002551 82 C 6.485594 13.737330 5.840688 -0.083394 32.800484 0.41846240E+03 0.97586275E+04 8.894929 6.816987 0.095856 2.002496 0.999742 29.136620 83.818394 0.630687 0.416447 -1.062650 0.026566 -0.020625 0.020283 0.039275 -0.018005 0.013859 -0.016524 0.005089 -0.086383 -0.035788 -0.003484 0.039272 10.446224 6.339307 -2.021700 0.966124 7.848623 0.979181 17.150741 -0.000555 83 C 6.601424 13.977670 7.199682 -0.104273 33.071733 0.41103392E+03 0.95167551E+04 8.899925 6.726764 0.104411 2.004281 0.999607 28.890726 82.083427 0.640809 0.412825 -1.067862 0.021317 -0.018873 -0.015011 0.032186 -0.012945 -0.012978 0.007453 -0.016656 -0.086360 -0.033265 0.000742 0.032523 10.480803 6.684871 -2.150672 1.725260 7.499005 0.600095 17.258534 0.002389 84 C 7.443793 13.204128 7.980470 -0.029782 36.428234 0.43038350E+03 0.10008313E+05 9.501936 6.855461 0.121803 2.045734 0.999346 27.014866 75.148337 0.643209 0.409495 -1.077692 -0.007201 -0.008614 -0.049182 0.050448 0.004829 -0.005147 -0.003430 0.005149 -0.007568 -0.005661 -0.004165 0.009826 11.943827 7.168274 -2.092788 2.231036 8.362418 2.218734 20.300788 0.000292 85 C 8.153212 12.178899 7.381893 -0.103052 34.446688 0.44590665E+03 0.10612140E+05 9.399577 7.174713 -0.167986 1.922395 0.998936 29.814099 87.910144 0.594498 0.432909 -1.047734 -0.016289 0.019171 -0.021662 0.033198 0.010658 0.002009 -0.022694 0.024721 -0.051396 -0.035277 0.009140 0.026137 11.142498 6.995131 -2.314372 1.565617 8.687390 1.488764 17.744971 0.002469 86 C 8.032358 11.944766 6.024030 -0.077957 33.146036 0.41960322E+03 0.98210094E+04 9.029582 6.854333 0.085772 2.000513 0.999769 29.335842 85.369572 0.623255 0.419878 -1.057328 -0.019022 0.032971 0.016810 0.041611 -0.002328 -0.014714 0.010546 0.002491 -0.115540 -0.043526 0.016635 0.026890 10.808972 6.581967 -2.159432 1.777326 7.824670 0.303226 18.020278 -0.000635 87 C 7.617390 13.477067 9.443924 0.623820 23.796320 0.24806554E+03 0.51305930E+04 7.698849 5.622941 -0.088148 2.033405 0.999433 22.116075 62.044516 0.619602 0.477960 -1.015759 0.009964 -0.000376 0.075223 0.075881 0.062762 -0.021410 -0.035707 -0.076538 -0.190256 -0.073172 -0.041757 0.114930 9.423795 7.828511 -1.916336 1.139177 6.266484 2.226300 14.176392 0.019049 88 C 5.606926 11.490040 2.886165 -0.193589 41.551152 0.62692706E+03 0.16116458E+05 10.517112 8.457575 -0.384640 1.847835 0.997763 31.833694 95.020967 0.556862 0.427864 -1.059311 -0.066680 -0.044261 -0.025975 0.084142 -0.013589 0.007897 -0.014385 -0.021027 -0.053569 -0.023329 -0.008220 0.031550 12.061086 13.357605 5.153964 -0.394535 10.597514 2.073280 12.228139 0.002229 89 C 5.540023 10.911594 1.613523 -0.075751 32.244279 0.43515000E+03 0.10279751E+05 8.914373 7.036411 0.086091 2.008259 0.999319 29.256786 85.584168 0.607670 0.426673 -1.052909 -0.025847 -0.010306 0.027990 0.039468 -0.018770 -0.024190 -0.010964 -0.013721 0.013028 -0.038300 0.014823 0.023477 10.242455 11.591164 4.739199 0.028216 9.284906 1.907712 9.851296 -0.000503 90 C 4.472265 10.117071 1.241406 -0.094573 32.357965 0.42780564E+03 0.10053477E+05 8.913740 6.956560 -0.004707 1.973636 0.999575 29.344350 85.342183 0.614416 0.424203 -1.055472 0.005826 0.006943 0.026235 0.027756 -0.026733 0.004696 0.001895 -0.008121 0.060384 -0.037503 0.016349 0.021154 10.330989 12.838925 5.315153 -0.108969 9.345931 1.527544 8.808111 0.002066 91 C 3.435828 9.881106 2.137519 -0.028295 37.735202 0.43832080E+03 0.10246787E+05 9.771435 6.948372 -0.038440 1.996582 0.999142 27.172836 75.962114 0.634315 0.413053 -1.074606 0.032809 0.032878 0.013115 0.048264 -0.008294 0.009724 -0.000172 0.011689 -0.007078 -0.011931 -0.003779 0.015709 12.545052 16.215674 7.066636 2.056013 10.832270 3.451394 10.587212 -0.002667 92 C 3.465079 10.466060 3.399636 -0.088767 31.295532 0.41136824E+03 0.95368519E+04 8.645887 6.794835 0.148661 2.030337 0.999701 28.559451 81.485303 0.627731 0.420880 -1.061554 0.020841 0.007750 -0.014432 0.026508 -0.019761 -0.019470 -0.018312 0.003915 0.013804 -0.038615 0.016800 0.021815 9.810763 11.353574 3.984454 1.164218 8.272895 2.857696 9.805821 0.002419 93 C 4.549830 11.260591 3.767565 -0.081544 31.244285 0.41645137E+03 0.97024354E+04 8.598782 6.803871 0.180984 2.031574 0.999809 29.055144 83.611394 0.630682 0.416849 -1.062131 -0.005600 -0.016520 -0.034898 0.039014 -0.020590 -0.010667 0.003067 -0.034129 0.079795 -0.041086 0.010401 0.030685 9.718111 11.072004 4.102845 0.169401 8.181755 1.999829 9.900575 -0.000475 94 C 2.305795 8.981709 1.755217 0.587034 25.998030 0.26278445E+03 0.55004072E+04 8.161065 5.756359 -0.016918 2.049370 0.999539 22.455317 62.868808 0.618847 0.472854 -1.020989 -0.044867 -0.036058 -0.041566 0.070999 -0.059896 0.028004 -0.069271 -0.076765 0.063689 -0.082897 -0.034890 0.117787 10.471482 14.542053 5.173631 1.602526 8.955975 3.296890 7.916418 0.016219 95 O 13.733987 13.993006 9.819436 -0.564525 34.355334 0.50878632E+03 0.12065518E+05 8.352646 6.926479 0.250382 2.129041 0.996817 27.585702 72.058260 0.730423 0.353607 -1.143119 0.033061 0.013874 -0.003843 0.036059 0.041710 -0.030258 0.042681 -0.008531 0.030455 -0.077233 0.028685 0.048548 9.545111 8.511023 4.045293 0.827539 14.279924 0.153940 5.844387 0.051568 96 O 15.490555 14.632127 11.035378 -0.610794 41.076905 0.61445523E+03 0.15261553E+05 9.427343 7.659949 0.296731 2.133000 0.995926 28.567069 76.144406 0.688660 0.358091 -1.140550 -0.069462 0.028567 -0.004657 0.075251 -0.030100 -0.007380 0.022723 0.085133 0.133641 -0.077542 0.022418 0.055124 11.002536 13.684147 -4.027163 4.347785 10.612761 -1.889087 8.710698 0.045554 97 O 15.919769 11.875954 10.169031 -0.632329 39.346926 0.58716804E+03 0.14427896E+05 9.139743 7.418685 0.281891 2.118294 0.996903 28.898676 76.767764 0.709158 0.351498 -1.145164 -0.020253 -0.051837 -0.047420 0.073115 -0.009637 0.036257 -0.012135 -0.101890 0.054394 -0.074422 0.021633 0.052789 10.680559 10.567787 -2.191140 -0.719410 15.550744 2.275560 5.923146 0.072101 98 O 14.807664 10.033322 10.580984 -0.506403 26.662530 0.38841982E+03 0.85991771E+04 6.966857 5.971854 0.768355 2.314056 0.998790 26.081190 65.556302 0.803531 0.344309 -1.152208 0.007071 -0.003165 -0.005749 0.009648 0.031585 0.008827 -0.025847 0.115450 0.121687 -0.091689 0.043715 0.047974 7.812381 12.099014 0.053979 -1.962063 6.397159 -0.057356 4.940969 0.036922 99 O 7.089081 5.639404 1.336133 -0.564518 34.355028 0.50877926E+03 0.12065311E+05 8.352602 6.926437 0.250358 2.129036 0.996818 27.585589 72.057911 0.730424 0.353608 -1.143118 -0.033073 0.003810 0.013897 0.036076 0.004640 -0.051319 0.015496 -0.054152 -0.106439 -0.077235 0.028685 0.048550 9.545064 8.510953 -2.781512 -3.051578 8.189819 3.782551 11.934420 0.051567 100 O 5.332520 7.011126 1.262796 -0.610790 41.077210 0.61446026E+03 0.15261723E+05 9.427437 7.660021 0.296692 2.132992 0.995926 28.567072 76.144751 0.688651 0.358094 -1.140546 0.069468 0.010610 0.026919 0.075253 0.021744 0.022084 -0.037291 -0.015577 -0.168487 -0.077547 0.022424 0.055122 11.002657 13.684317 -1.673769 5.685128 7.547773 -0.062856 11.775881 0.045554 101 O 11.495248 11.599299 10.655906 -0.632329 39.347070 0.58717051E+03 0.14427977E+05 9.139774 7.418709 0.281936 2.118308 0.996902 28.898726 76.768035 0.709155 0.351499 -1.145163 0.020254 -0.067276 -0.020253 0.073119 -0.026208 0.026830 0.004666 -0.073693 0.138955 -0.074411 0.021635 0.052775 10.680587 10.567821 1.739554 1.514104 10.446775 5.316648 11.027166 0.072101 102 O 12.607344 11.010038 8.862096 -0.506395 26.663536 0.38843714E+03 0.85996732E+04 6.967109 5.972051 0.768316 2.314043 0.998789 26.081338 65.557522 0.803503 0.344316 -1.152200 -0.007082 -0.006559 0.000241 0.009656 -0.023749 -0.022628 -0.064448 0.050682 -0.072593 -0.091698 0.043731 0.047967 7.812681 12.099515 1.658001 -1.050705 5.272220 0.613053 6.066309 0.036923 103 O 0.148082 5.924220 1.497972 -0.564531 34.355424 0.50878794E+03 0.12065567E+05 8.352668 6.926496 0.250375 2.129039 0.996817 27.585725 72.058377 0.730421 0.353608 -1.143118 -0.033059 -0.013875 0.003844 0.036058 0.041709 -0.030257 0.042681 -0.008528 0.030457 -0.077233 0.028685 0.048548 9.545137 8.511044 4.045304 0.827541 14.279966 0.153936 5.844400 0.051567 104 O -1.608486 5.285099 0.282030 -0.610794 41.076819 0.61445371E+03 0.15261505E+05 9.427331 7.659941 0.296729 2.133000 0.995926 28.567032 76.144276 0.688660 0.358091 -1.140549 0.069462 -0.028567 0.004657 0.075251 -0.030099 -0.007380 0.022723 0.085133 0.133643 -0.077542 0.022418 0.055124 11.002521 13.684130 -4.027155 4.347779 10.612744 -1.889082 8.710688 0.045555 105 O -2.037700 8.041272 1.148377 -0.632335 39.347029 0.58716994E+03 0.14427956E+05 9.139766 7.418703 0.281880 2.118290 0.996903 28.898703 76.767901 0.709156 0.351498 -1.145163 0.020252 0.051836 0.047421 0.073115 -0.009636 0.036257 -0.012136 -0.101892 0.054399 -0.074423 0.021633 0.052790 10.680586 10.567819 -2.191144 -0.719412 15.550780 2.275567 5.923160 0.072101 106 O -0.925595 9.883904 0.736424 -0.506407 26.662587 0.38842084E+03 0.85992058E+04 6.966871 5.971865 0.768351 2.314055 0.998790 26.081201 65.556369 0.803529 0.344309 -1.152208 -0.007071 0.003166 0.005749 0.009648 0.031586 0.008828 -0.025848 0.115449 0.121689 -0.091690 0.043715 0.047975 7.812398 12.099042 0.053979 -1.962067 6.397174 -0.057356 4.940977 0.036922 107 O 6.792988 14.277822 9.981275 -0.564524 34.355130 0.50878110E+03 0.12065367E+05 8.352625 6.926455 0.250352 2.129034 0.996818 27.585619 72.058049 0.730423 0.353608 -1.143117 0.033071 -0.003809 -0.013899 0.036075 0.004640 -0.051319 0.015496 -0.054151 -0.106444 -0.077235 0.028685 0.048550 9.545092 8.510976 -2.781519 -3.051587 8.189839 3.782564 11.934461 0.051568 108 O 8.549549 12.906100 10.054612 -0.610791 41.077129 0.61445880E+03 0.15261677E+05 9.427426 7.660013 0.296691 2.132993 0.995926 28.567037 76.144626 0.688651 0.358094 -1.140545 -0.069468 -0.010611 -0.026919 0.075253 0.021744 0.022084 -0.037291 -0.015578 -0.168488 -0.077547 0.022424 0.055123 11.002643 13.684300 -1.673768 5.685119 7.547766 -0.062857 11.775863 0.045555 109 O 2.386821 8.317927 0.661502 -0.632335 39.347193 0.58717274E+03 0.14428047E+05 9.139801 7.418730 0.281924 2.118304 0.996902 28.898758 76.768198 0.709153 0.351499 -1.145162 -0.020253 0.067276 0.020252 0.073119 -0.026208 0.026829 0.004664 -0.073695 0.138959 -0.074412 0.021635 0.052776 10.680620 10.567858 1.739559 1.514109 10.446805 5.316665 11.027196 0.072103 110 O 1.274725 8.907188 2.455312 -0.506399 26.663589 0.38843807E+03 0.85996995E+04 6.967123 5.972063 0.768313 2.314043 0.998789 26.081342 65.557573 0.803501 0.344317 -1.152200 0.007082 0.006560 -0.000239 0.009656 -0.023751 -0.022629 -0.064449 0.050681 -0.072592 -0.091699 0.043731 0.047968 7.812698 12.099543 1.658005 -1.050707 5.272230 0.613056 6.066323 0.036922 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 19.997711 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= 164942 The rms potential error without charges in kcal/mol is= 5.11058 The rms potential error with partial charges in kcal/mol is= 0.54120 The RRMSE value at monopole order= 0.10590 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.54079 The RRMSE value at monopole order with cloud penetration is= 0.10582 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.38112 The RRMSE value at dipole order= 0.07458 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.36461 The RRMSE value at dipole order with cloud penetration= 0.07134 ****************************************************** 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.