108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.248000 0.000000 0.000000 }, { 0.000000 11.715000 0.000000 }, { 0.000000 -0.478800 15.151437 }] Mn 9.459519 2.432268 13.149326 0.991028 Mn 1.148391 2.733519 10.459795 0.979488 Mn 4.335519 2.707032 9.577829 0.991066 Mn 6.272391 2.405781 12.267361 0.979529 Mn 0.788481 8.803932 2.002111 0.991223 Mn 9.099609 8.502681 4.691642 0.979488 Mn 5.912481 8.529168 5.573608 0.991012 Mn 3.975609 8.830419 2.884076 0.979529 Mn 0.000000 5.857500 0.000000 0.999844 Mn 5.124000 -0.239400 7.575718 0.999827 Mn 0.000000 0.000000 0.000000 1.005765 Mn 5.124000 5.618100 7.575718 1.005773 H 0.439639 5.728043 11.251457 0.027428 H 7.285303 -0.463912 14.754469 0.031017 H 2.123386 0.002801 11.848424 0.023906 H 7.835621 1.434541 9.581769 0.028598 H 1.415249 3.503811 1.190903 0.024392 H 6.408074 4.782584 14.330229 0.031740 H 5.563639 11.126257 11.475698 0.027445 H 2.161303 5.603212 7.972686 0.031018 H 7.247386 5.136499 10.878732 0.023906 H 2.711621 3.704759 13.145387 0.028595 H 6.539249 2.114289 6.384816 0.024390 H 1.284074 0.356716 8.396926 0.031737 H 9.808361 5.508157 3.899980 0.027439 H 2.962697 -0.014888 0.396968 0.031042 H 8.124614 11.233399 3.303013 0.023917 H 2.412379 9.801659 5.569668 0.028610 H 8.832751 7.732389 13.960534 0.024412 H 3.839926 6.453616 0.821208 0.031758 H 4.684361 0.109943 3.675739 0.027447 H 8.086697 5.632988 7.178751 0.031023 H 3.000614 6.099701 4.272705 0.023903 H 7.536379 7.531441 2.006050 0.028595 H 3.708751 9.121911 8.766621 0.024395 H 8.963926 10.879484 6.754511 0.031733 C 0.248002 5.238299 12.031756 0.533535 C 7.456445 0.283169 14.209018 0.535976 C 1.444968 0.265145 12.443875 0.530939 C 8.525311 1.747332 10.137826 0.532103 C 0.931543 3.007241 0.556058 0.542376 C 7.319122 4.558448 14.268108 0.527260 C 5.372002 -0.098999 10.695399 0.533527 C 2.332445 4.856131 8.518138 0.535981 C 6.568968 4.874155 10.283280 0.530949 C 3.401311 3.391968 12.589329 0.532107 C 6.055543 2.610859 7.019661 0.542387 C 2.195122 0.580852 8.459047 0.527259 C 9.999998 5.997901 3.119681 0.533548 C 2.791555 10.953031 0.942419 0.535997 C 8.803032 10.971055 2.707562 0.530950 C 1.722689 9.488868 5.013611 0.532120 C 9.316457 8.228959 14.595379 0.542393 C 2.928878 6.677752 0.883329 0.527276 C 4.875998 11.335199 4.456038 0.533519 C 7.915555 6.380069 6.633299 0.535975 C 3.679032 6.362045 4.868157 0.530942 C 6.846689 7.844232 2.562108 0.532103 C 4.192457 8.625341 8.131776 0.542380 C 8.052878 10.655348 6.692390 0.527251 O 0.865956 1.367149 12.196301 -0.555737 O 0.120926 3.986669 11.898272 -0.559960 O 8.244516 1.912213 11.370699 -0.558714 O 0.260299 3.191431 14.857348 -0.556117 O 7.630661 3.603948 13.480991 -0.550835 O 9.618773 1.960802 9.610708 -0.502634 O 8.655461 0.700335 14.168412 -0.545051 O 8.108218 5.211542 14.954468 -0.501765 O 6.495182 0.762687 13.604021 -0.505113 O 1.013527 1.791077 0.634845 -0.507311 O 0.147571 5.872310 13.062508 -0.500061 O 1.211314 11.222025 13.375689 -0.499456 O 5.989956 3.772151 10.530855 -0.555739 O 5.244926 1.152631 10.828884 -0.559960 O 3.120516 3.227087 11.356457 -0.558701 O 5.384299 1.947869 7.869808 -0.556112 O 2.506661 1.535352 9.246164 -0.550832 O 4.494773 3.178498 13.116447 -0.502642 O 3.531461 4.438965 8.558744 -0.545051 O 2.984218 -0.072242 7.772687 -0.501757 O 1.371182 4.376613 9.123135 -0.505103 O 6.137527 3.827023 6.940873 -0.507307 O 5.271571 10.981990 9.664647 -0.500041 O 6.335314 5.632275 9.351467 -0.499438 O 9.382044 9.869051 2.955136 -0.555759 O 10.127074 7.249531 3.253165 -0.559982 O 2.003484 9.323987 3.780738 -0.558734 O 9.987701 8.044769 0.294089 -0.556140 O 2.617339 7.632252 1.670446 -0.550857 O 0.629227 9.275398 5.540729 -0.502609 O 1.592539 10.535865 0.983025 -0.545070 O 2.139782 6.024658 0.196969 -0.501734 O 3.752818 10.473513 1.547416 -0.505096 O 9.234473 9.445123 14.516592 -0.507288 O 10.100429 5.363890 2.088929 -0.500037 O 9.036686 0.014175 1.775748 -0.499430 O 4.258044 7.464049 4.620582 -0.555744 O 5.003074 10.083569 4.322553 -0.559967 O 7.127484 8.009113 3.794980 -0.558703 O 4.863701 9.288331 7.281629 -0.556119 O 7.741339 9.700848 5.905273 -0.550841 O 5.753227 8.057702 2.034990 -0.502641 O 6.716539 6.797235 6.592693 -0.545053 O 7.263782 11.308442 7.378750 -0.501748 O 8.876818 6.859587 6.028302 -0.505112 O 4.110473 7.409177 8.210564 -0.507306 O 4.976429 0.254210 5.486790 -0.500036 O 3.912686 5.603925 5.799970 -0.499431 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 9.459519 2.432268 13.149326 0.991028 107.378418 0.25345233E+04 0.87877136E+05 19.674810 17.453870 0.149308 1.835021 0.999686 54.594347 160.702050 0.391930 0.450732 -1.099292 -0.006984 -0.002270 -0.004866 0.008809 -0.003142 -0.007597 0.000365 0.017102 0.017494 -0.012089 -0.001487 0.013576 21.749346 23.626730 0.583067 0.525701 20.114498 -0.491183 21.506808 4.708881 2 Mn 1.148391 2.733519 10.459795 0.979488 138.659100 0.31200355E+04 0.11304121E+06 22.367044 18.784802 0.167978 1.842105 0.999429 54.472102 159.686473 0.398606 0.424116 -1.125096 -0.010016 0.008494 -0.011287 0.017316 -0.027482 0.013567 0.002355 0.014860 0.067697 -0.041391 0.010840 0.030551 26.085065 32.308403 0.666227 -7.482821 19.907025 0.028531 26.039767 4.686231 3 Mn 4.335519 2.707032 9.577829 0.991066 107.376066 0.25344518E+04 0.87874025E+05 19.674559 17.453654 0.149275 1.835021 0.999686 54.593168 160.697933 0.391931 0.450734 -1.099291 -0.006982 0.002268 0.004866 0.008807 0.003143 0.007594 0.000365 0.017098 0.017478 -0.012085 -0.001487 0.013572 21.749064 23.626395 -0.583069 -0.525700 20.114275 -0.491173 21.506524 4.708844 4 Mn 6.272391 2.405781 12.267361 0.979529 138.657250 0.31199784E+04 0.11303854E+06 22.366775 18.784571 0.167997 1.842115 0.999429 54.471561 159.684026 0.398611 0.424114 -1.125099 -0.010019 -0.008493 0.011282 0.017315 0.027477 -0.013564 0.002357 0.014863 0.067700 -0.041386 0.010839 0.030547 26.084752 32.308048 -0.666220 7.482682 19.906797 0.028534 26.039411 4.686250 5 Mn 0.788481 8.803932 2.002111 0.991223 107.377357 0.25344750E+04 0.87874382E+05 19.674078 17.453223 0.149502 1.835093 0.999686 54.592351 160.691241 0.391956 0.450707 -1.099316 0.006983 0.002268 0.004864 0.008807 -0.003147 -0.007601 0.000365 0.017104 0.017490 -0.012092 -0.001489 0.013581 21.748533 23.625787 0.583116 0.525676 20.113755 -0.491162 21.506057 4.709087 6 Mn 9.099609 8.502681 4.691642 0.979488 138.660202 0.31200692E+04 0.11304265E+06 22.367046 18.784815 0.167991 1.842108 0.999429 54.472147 159.686314 0.398609 0.424112 -1.125100 0.010012 -0.008495 0.011290 0.017317 -0.027488 0.013582 0.002360 0.014839 0.067704 -0.041399 0.010837 0.030562 26.085055 32.308305 0.666166 -7.482934 19.906992 0.028539 26.039868 4.686211 7 Mn 5.912481 8.529168 5.573608 0.991012 107.379168 0.25345454E+04 0.87878121E+05 19.674903 17.453947 0.149313 1.835019 0.999686 54.594889 160.703997 0.391929 0.450732 -1.099292 0.006983 -0.002268 -0.004860 0.008804 0.003148 0.007600 0.000368 0.017094 0.017489 -0.012087 -0.001492 0.013579 21.749453 23.626787 -0.583108 -0.525724 20.114633 -0.491179 21.506940 4.708854 8 Mn 3.975609 8.830419 2.884076 0.979529 138.658564 0.31200152E+04 0.11304012E+06 22.366810 18.784601 0.168011 1.842117 0.999429 54.471705 159.684227 0.398613 0.424110 -1.125102 0.010023 0.008491 -0.011281 0.017315 0.027482 -0.013580 0.002366 0.014842 0.067717 -0.041396 0.010838 0.030558 26.084792 32.308087 -0.666162 7.482781 19.906766 0.028595 26.039522 4.686275 9 Mn 0.000000 5.857500 0.000000 0.999844 124.186635 0.28308362E+04 0.10034762E+06 21.120190 18.137053 0.173710 1.848637 0.999394 53.873573 157.486335 0.396519 0.435763 -1.114736 -0.000007 -0.000005 -0.000010 0.000013 -0.020332 -0.040143 -0.033664 -0.010863 -0.080548 -0.070480 0.033620 0.036860 24.055275 20.260875 0.971523 1.662339 28.333566 6.391037 23.571385 4.690682 10 Mn 5.124000 -0.239400 7.575718 0.999827 124.186498 0.28308356E+04 0.10034766E+06 21.120230 18.137099 0.173700 1.848633 0.999394 53.873643 157.486919 0.396516 0.435765 -1.114734 -0.000002 0.000002 0.000006 0.000006 0.020324 0.040134 -0.033654 -0.010858 -0.080509 -0.070460 0.033610 0.036850 24.055307 20.261006 -0.971551 -1.662389 28.333540 6.390972 23.571375 4.690639 11 Mn 0.000000 0.000000 0.000000 1.005765 141.564911 0.31773043E+04 0.11547629E+06 22.510007 18.866762 0.156166 1.842642 0.999593 53.856379 157.394885 0.401148 0.420114 -1.129372 0.000003 0.000010 -0.000007 0.000013 -0.020783 0.017627 0.061462 0.065207 -0.007846 -0.086243 0.039964 0.046279 26.222185 21.900975 -0.711676 1.035673 31.859488 -9.030317 24.906091 4.689056 12 Mn 5.124000 5.618100 7.575718 1.005773 141.564127 0.31772766E+04 0.11547506E+06 22.509954 18.866704 0.156167 1.842644 0.999593 53.856228 157.394399 0.401148 0.420115 -1.129371 0.000002 -0.000003 0.000004 0.000005 0.020778 -0.017618 0.061450 0.065192 -0.007847 -0.086223 0.039955 0.046268 26.222131 21.900938 0.711574 -1.035656 31.859495 -9.030188 24.905960 4.689033 13 H 0.439639 5.728043 11.251457 0.027428 1.390840 0.10308155E+02 0.10515109E+03 1.872993 1.736947 -0.882331 2.427276 0.998898 3.546208 9.324728 0.547078 1.097548 -0.755361 0.012965 0.038063 -0.047338 0.062111 0.004208 -0.000232 -0.007969 -0.012873 -0.008058 -0.008286 -0.004610 0.012896 1.916306 1.525141 0.090723 -0.260649 1.785528 -0.438090 2.438250 0.002278 14 H 7.285303 -0.463912 14.754469 0.031017 1.457932 0.10627612E+02 0.11051387E+03 2.013348 1.821414 -1.090080 2.337273 0.996500 3.780084 10.423006 0.503167 1.170612 -0.734722 -0.018655 -0.050237 0.035995 0.064556 0.009126 -0.003530 -0.008987 -0.003375 -0.011642 -0.010578 -0.005042 0.015620 2.111717 1.714820 0.081386 -0.053178 2.489087 -0.793401 2.131243 0.002304 15 H 2.123386 0.002801 11.848424 0.023906 1.337385 0.97381007E+01 0.98893942E+02 1.893384 1.738291 -0.726895 2.497979 0.999659 3.635173 9.846363 0.518333 1.163595 -0.737176 0.045913 -0.022000 -0.034553 0.061530 -0.005747 -0.005426 0.003738 0.003725 -0.010770 -0.006606 -0.004237 0.010843 1.963218 2.188591 -0.217421 -0.695145 1.571435 0.129796 2.129628 0.002490 16 H 7.835621 1.434541 9.581769 0.028598 1.257118 0.89092161E+01 0.90205720E+02 1.940184 1.751202 -1.163839 2.302835 0.994961 3.982882 11.470925 0.468648 1.290816 -0.704608 -0.044260 -0.021319 -0.039067 0.062767 0.004502 0.005807 -0.003530 0.004484 0.002629 -0.009323 0.002043 0.007280 2.052675 2.442675 0.368620 0.648237 1.636887 0.324896 2.078462 0.001512 17 H 1.415249 3.503811 1.190903 0.024392 1.503669 0.11210001E+02 0.11733208E+03 2.004673 1.833881 -1.096132 2.327509 0.996676 3.735960 10.107221 0.520148 1.125040 -0.747131 0.034265 0.025616 0.046626 0.063279 0.002039 0.014693 0.000595 0.006743 0.017771 -0.012036 -0.006207 0.018243 2.077982 1.828811 0.345111 0.402684 2.289239 0.557668 2.115896 0.002213 18 H 6.408074 4.782584 14.330229 0.031740 1.360452 0.98937975E+01 0.10052306E+03 1.886125 1.730214 -0.902340 2.419895 0.998680 3.613000 9.677738 0.531295 1.134665 -0.744422 -0.058435 0.017752 0.009844 0.061860 -0.008737 -0.002707 0.000826 0.002880 -0.006583 -0.007990 -0.002497 0.010487 1.948114 2.757499 -0.227322 -0.051584 1.554705 0.142249 1.532138 0.002414 19 H 5.563639 11.126257 11.475698 0.027445 1.390822 0.10307981E+02 0.10514843E+03 1.872931 1.736896 -0.882335 2.427265 0.998898 3.546212 9.324571 0.547106 1.097502 -0.755373 0.012966 -0.038060 0.047334 0.062106 -0.004208 0.000233 -0.007969 -0.012873 -0.008060 -0.008285 -0.004611 0.012896 1.916240 1.525098 -0.090718 0.260634 1.785470 -0.438066 2.438154 0.002279 20 H 2.161303 5.603212 7.972686 0.031018 1.457954 0.10627823E+02 0.11051683E+03 2.013383 1.821443 -1.090109 2.337260 0.996500 3.780129 10.423230 0.503157 1.170626 -0.734718 -0.018654 0.050238 -0.035996 0.064557 -0.009126 0.003530 -0.008988 -0.003376 -0.011642 -0.010579 -0.005041 0.015621 2.111755 1.714849 -0.081387 0.053179 2.489134 -0.793421 2.131282 0.002303 21 H 7.247386 5.136499 10.878732 0.023906 1.337409 0.97383062E+01 0.98896304E+02 1.893382 1.738289 -0.726898 2.497970 0.999659 3.635210 9.846397 0.518343 1.163569 -0.737182 0.045913 0.021999 0.034550 0.061527 0.005747 0.005425 0.003738 0.003725 -0.010771 -0.006605 -0.004237 0.010843 1.963215 2.188587 0.217420 0.695143 1.571433 0.129795 2.129625 0.002491 22 H 2.711621 3.704759 13.145387 0.028595 1.257158 0.89095575E+01 0.90210009E+02 1.940218 1.751230 -1.163847 2.302825 0.994960 3.982959 11.471187 0.468647 1.290808 -0.704609 -0.044260 0.021318 0.039064 0.062765 -0.004501 -0.005807 -0.003530 0.004484 0.002626 -0.009323 0.002042 0.007280 2.052713 2.442723 -0.368629 -0.648254 1.636913 0.324905 2.078502 0.001512 23 H 6.539249 2.114289 6.384816 0.024390 1.503743 0.11210682E+02 0.11734117E+03 2.004749 1.833944 -1.096196 2.327476 0.996676 3.736066 10.107646 0.520135 1.125049 -0.747128 0.034265 -0.025617 -0.046623 0.063278 -0.002039 -0.014692 0.000595 0.006742 0.017772 -0.012035 -0.006206 0.018241 2.078064 1.828877 -0.345131 -0.402707 2.289338 0.557700 2.115977 0.002211 24 H 1.284074 0.356716 8.396926 0.031737 1.360484 0.98940926E+01 0.10052706E+03 1.886174 1.730255 -0.902350 2.419889 0.998680 3.613057 9.678019 0.531280 1.134686 -0.744417 -0.058435 -0.017752 -0.009844 0.061860 0.008736 0.002708 0.000827 0.002881 -0.006586 -0.007989 -0.002499 0.010488 1.948168 2.757586 0.227330 0.051586 1.554743 0.142256 1.532174 0.002412 25 H 9.808361 5.508157 3.899980 0.027439 1.390744 0.10307277E+02 0.10513992E+03 1.872915 1.736880 -0.882235 2.427330 0.998899 3.546064 9.324261 0.547086 1.097557 -0.755360 -0.012965 -0.038067 0.047338 0.062114 0.004208 -0.000231 -0.007970 -0.012877 -0.008063 -0.008288 -0.004611 0.012899 1.916224 1.525084 0.090718 -0.260631 1.785454 -0.438065 2.438134 0.002285 26 H 2.962697 -0.014888 0.396968 0.031042 1.457814 0.10626594E+02 0.11050100E+03 2.013275 1.821354 -1.090020 2.337321 0.996501 3.779910 10.422531 0.503162 1.170647 -0.734714 0.018657 0.050242 -0.036000 0.064563 0.009128 -0.003531 -0.008989 -0.003374 -0.011646 -0.010581 -0.005043 0.015624 2.111636 1.714760 0.081383 -0.053178 2.488987 -0.793355 2.131161 0.002304 27 H 8.124614 11.233399 3.303013 0.023917 1.337313 0.97374549E+01 0.98885709E+02 1.893318 1.738235 -0.726851 2.498007 0.999659 3.635051 9.845938 0.518341 1.163597 -0.737176 -0.045914 0.022004 0.034553 0.061532 -0.005750 -0.005425 0.003739 0.003722 -0.010776 -0.006607 -0.004238 0.010845 1.963146 2.188507 -0.217411 -0.695107 1.571384 0.129791 2.129547 0.002494 28 H 2.412379 9.801659 5.569668 0.028610 1.257070 0.89088035E+01 0.90200516E+02 1.940138 1.751165 -1.163836 2.302844 0.994961 3.982784 11.470585 0.468652 1.290821 -0.704607 0.044261 0.021319 0.039069 0.062769 0.004502 0.005806 -0.003532 0.004485 0.002632 -0.009324 0.002044 0.007280 2.052623 2.442605 0.368606 0.648214 1.636852 0.324885 2.078412 0.001514 29 H 8.832751 7.732389 13.960534 0.024412 1.503522 0.11208681E+02 0.11731489E+03 2.004557 1.833784 -1.096063 2.327558 0.996677 3.735748 10.106527 0.520157 1.125054 -0.747128 -0.034270 -0.025617 -0.046631 0.063286 0.002039 0.014697 0.000593 0.006744 0.017776 -0.012039 -0.006208 0.018247 2.077857 1.828711 0.345082 0.402649 2.289091 0.557619 2.115770 0.002210 30 H 3.839926 6.453616 0.821208 0.031758 1.360345 0.98928519E+01 0.10051109E+03 1.886035 1.730138 -0.902224 2.419962 0.998681 3.612829 9.677178 0.531303 1.134675 -0.744421 0.058438 -0.017756 -0.009848 0.061865 -0.008738 -0.002709 0.000826 0.002879 -0.006583 -0.007991 -0.002498 0.010489 1.948019 2.757347 -0.227308 -0.051582 1.554637 0.142237 1.532072 0.002415 31 H 4.684361 0.109943 3.675739 0.027447 1.390744 0.10307253E+02 0.10513898E+03 1.872852 1.736828 -0.882271 2.427298 0.998898 3.546102 9.324147 0.547121 1.097493 -0.755375 -0.012964 0.038065 -0.047333 0.062108 -0.004208 0.000232 -0.007970 -0.012877 -0.008062 -0.008287 -0.004612 0.012898 1.916158 1.525040 -0.090712 0.260617 1.785395 -0.438040 2.438038 0.002284 32 H 8.086697 5.632988 7.178751 0.031023 1.457890 0.10627274E+02 0.11050998E+03 2.013354 1.821419 -1.090082 2.337286 0.996500 3.780033 10.423000 0.503150 1.170656 -0.734711 0.018656 -0.050241 0.036000 0.064562 -0.009127 0.003531 -0.008990 -0.003376 -0.011645 -0.010582 -0.005042 0.015623 2.111723 1.714825 -0.081386 0.053179 2.489095 -0.793404 2.131250 0.002302 33 H 3.000614 6.099701 4.272705 0.023903 1.337385 0.97380821E+01 0.98893354E+02 1.893354 1.738265 -0.726861 2.497987 0.999659 3.635166 9.846210 0.518349 1.163563 -0.737183 -0.045912 -0.022003 -0.034548 0.061527 0.005748 0.005424 0.003738 0.003724 -0.010773 -0.006605 -0.004237 0.010843 1.963185 2.188552 0.217416 0.695127 1.571411 0.129793 2.129592 0.002496 34 H 7.536379 7.531441 2.006050 0.028595 1.257141 0.89094120E+01 0.90208199E+02 1.940206 1.751220 -1.163857 2.302824 0.994960 3.982925 11.471080 0.468647 1.290814 -0.704608 0.044259 -0.021320 -0.039066 0.062766 -0.004501 -0.005806 -0.003532 0.004485 0.002626 -0.009324 0.002044 0.007280 2.052699 2.442704 -0.368626 -0.648249 1.636904 0.324903 2.078490 0.001514 35 H 3.708751 9.121911 8.766621 0.024395 1.503663 0.11209961E+02 0.11733175E+03 2.004686 1.833891 -1.096169 2.327498 0.996676 3.735948 10.107250 0.520140 1.125056 -0.747127 -0.034268 0.025616 0.046628 0.063282 -0.002039 -0.014695 0.000594 0.006742 0.017772 -0.012038 -0.006206 0.018245 2.077996 1.828822 -0.345115 -0.402688 2.289258 0.557674 2.115908 0.002208 36 H 8.963926 10.879484 6.754511 0.031733 1.360439 0.98936910E+01 0.10052196E+03 1.886139 1.730225 -0.902292 2.419921 0.998680 3.612979 9.677759 0.531282 1.134692 -0.744416 0.058436 0.017754 0.009849 0.061862 0.008736 0.002709 0.000827 0.002881 -0.006586 -0.007989 -0.002499 0.010488 1.948130 2.757528 0.227326 0.051586 1.554716 0.142251 1.532147 0.002414 37 C 0.248002 5.238299 12.031756 0.533535 18.872893 0.20165127E+03 0.39634633E+04 6.366454 4.932624 0.405983 2.195410 0.999894 21.858402 59.943143 0.688725 0.452466 -1.028912 -0.009356 -0.041860 0.043726 0.061252 -0.014542 0.030618 -0.025522 0.176337 -0.194937 -0.087331 -0.040124 0.127455 7.075526 3.974473 -0.037155 -0.911530 8.557383 1.823372 8.694723 0.020615 38 C 7.456445 0.283169 14.209018 0.535976 19.924155 0.21058828E+03 0.41869798E+04 6.644315 5.058232 0.238636 2.137512 0.999781 22.113150 61.121972 0.676153 0.455611 -1.026459 0.022565 0.052619 -0.032251 0.065712 -0.009443 -0.045045 0.091679 -0.084054 0.165678 -0.090923 -0.046062 0.136986 7.477474 9.381864 -0.513717 1.859824 6.761303 -2.731401 6.289255 0.017999 39 C 1.444968 0.265145 12.443875 0.530939 19.040282 0.20263770E+03 0.39762189E+04 6.344263 4.895212 0.558697 2.244741 0.999595 21.705369 58.915730 0.703886 0.443460 -1.037086 -0.047154 0.026193 0.031453 0.062441 0.057702 0.069522 0.071940 0.072160 -0.053981 -0.094985 -0.042597 0.137582 7.086023 5.728000 -0.930456 -1.721760 7.792710 -2.649499 7.737359 0.016677 40 C 8.525311 1.747332 10.137826 0.532103 19.482170 0.21524161E+03 0.43044433E+04 6.568800 5.121398 0.318008 2.165675 0.999820 22.166768 61.518351 0.670245 0.456964 -1.025342 0.041517 0.018445 0.045585 0.064357 -0.044619 0.030668 -0.037605 -0.178627 -0.161834 -0.089616 -0.047288 0.136904 7.297020 9.598292 1.087433 -0.513375 4.089217 0.936091 8.203550 0.018956 41 C 0.931543 3.007241 0.556058 0.542376 19.536627 0.20543321E+03 0.40648453E+04 6.575787 5.010449 0.273233 2.150802 0.999836 22.051587 61.078995 0.675490 0.458262 -1.023562 -0.044812 -0.022404 -0.043324 0.066235 0.006874 -0.083485 0.001877 0.162626 0.058763 -0.091819 -0.041252 0.133071 7.424049 4.895920 -0.401523 1.604282 11.354093 -0.358634 6.022133 0.018975 42 C 7.319122 4.558448 14.268108 0.527260 19.756896 0.20438788E+03 0.40181933E+04 6.507741 4.915185 0.509288 2.227149 0.999702 21.768500 59.095225 0.702869 0.443257 -1.037463 0.058948 -0.033271 -0.004888 0.067865 -0.002251 -0.029588 -0.105838 -0.070720 0.107753 -0.092224 -0.042888 0.135113 7.389014 7.951030 0.635268 1.148223 7.354616 3.543140 6.861395 0.018702 43 C 5.372002 -0.098999 10.695399 0.533527 18.873313 0.20165678E+03 0.39635964E+04 6.366530 4.932685 0.405983 2.195401 0.999894 21.858728 59.944116 0.688723 0.452465 -1.028913 -0.009354 0.041864 -0.043728 0.061256 0.014540 -0.030616 -0.025527 0.176346 -0.194941 -0.087338 -0.040121 0.127459 7.075612 3.974520 0.037166 0.911535 8.557514 1.823446 8.694803 0.020616 44 C 2.332445 4.856131 8.518138 0.535981 19.924358 0.21059072E+03 0.41870454E+04 6.644382 5.058275 0.238601 2.137498 0.999781 22.113323 61.122806 0.676146 0.455614 -1.026456 0.022564 -0.052621 0.032249 0.065712 0.009444 0.045043 0.091676 -0.084056 0.165673 -0.090921 -0.046061 0.136982 7.477555 9.381957 0.513730 -1.859849 6.761382 -2.731442 6.289325 0.017999 45 C 6.568968 4.874155 10.283280 0.530949 19.040508 0.20264051E+03 0.39762873E+04 6.344298 4.895238 0.558690 2.244733 0.999595 21.705574 58.916363 0.703885 0.443458 -1.037087 -0.047149 -0.026199 -0.031459 0.062443 -0.057700 -0.069521 0.071943 0.072168 -0.053985 -0.094990 -0.042592 0.137582 7.086063 5.728027 0.930457 1.721766 7.792757 -2.649525 7.737405 0.016680 46 C 3.401311 3.391968 12.589329 0.532107 19.482436 0.21524476E+03 0.43045243E+04 6.568856 5.121432 0.317994 2.165665 0.999820 22.167026 61.519300 0.670243 0.456963 -1.025341 0.041519 -0.018446 -0.045583 0.064358 0.044619 -0.030673 -0.037605 -0.178623 -0.161852 -0.089620 -0.047286 0.136906 7.297086 9.598381 -1.087446 0.513373 4.089247 0.936104 8.203630 0.018959 47 C 6.055543 2.610859 7.019661 0.542387 19.536787 0.20543473E+03 0.40648866E+04 6.575828 5.010467 0.273206 2.150790 0.999836 22.051778 61.079800 0.675488 0.458262 -1.023561 -0.044808 0.022403 0.043328 0.066234 -0.006875 0.083487 0.001879 0.162624 0.058753 -0.091816 -0.041255 0.133071 7.424103 4.895952 0.401510 -1.604304 11.354183 -0.358617 6.022175 0.018976 48 C 2.195122 0.580852 8.459047 0.527259 19.757096 0.20439011E+03 0.40182511E+04 6.507790 4.915211 0.509290 2.227147 0.999702 21.768680 59.095961 0.702867 0.443257 -1.037462 0.058948 0.033272 0.004889 0.067866 0.002251 0.029588 -0.105837 -0.070716 0.107737 -0.092225 -0.042885 0.135110 7.389074 7.951116 -0.635268 -1.148229 7.354675 3.543165 6.861432 0.018701 49 C 9.999998 5.997901 3.119681 0.533548 18.872565 0.20164764E+03 0.39633706E+04 6.366377 4.932579 0.406031 2.195433 0.999894 21.858072 59.941909 0.688729 0.452466 -1.028913 0.009349 0.041866 -0.043719 0.061249 -0.014544 0.030623 -0.025518 0.176328 -0.194960 -0.087329 -0.040127 0.127456 7.075437 3.974432 -0.037158 -0.911509 8.557273 1.823365 8.694606 0.020619 50 C 2.791555 10.953031 0.942419 0.535997 19.923777 0.21058449E+03 0.41868871E+04 6.644267 5.058212 0.238616 2.137515 0.999781 22.112787 61.120912 0.676149 0.455616 -1.026456 -0.022568 -0.052616 0.032244 0.065708 -0.009445 -0.045042 0.091684 -0.084031 0.165670 -0.090915 -0.046071 0.136985 7.477411 9.381792 -0.513723 1.859812 6.761239 -2.731363 6.289202 0.018000 51 C 8.803032 10.971055 2.707562 0.530950 19.039987 0.20263445E+03 0.39761357E+04 6.344191 4.895170 0.558742 2.244762 0.999595 21.705091 58.914666 0.703890 0.443459 -1.037087 0.047150 -0.026200 -0.031445 0.062437 0.057699 0.069529 0.071937 0.072148 -0.053992 -0.094981 -0.042602 0.137583 7.085938 5.727920 -0.930435 -1.721723 7.792628 -2.649475 7.737267 0.016683 52 C 1.722689 9.488868 5.013611 0.532120 19.481827 0.21523759E+03 0.43043427E+04 6.568746 5.121369 0.317990 2.165678 0.999820 22.166429 61.517255 0.670243 0.456968 -1.025340 -0.041511 -0.018445 -0.045588 0.064355 -0.044622 0.030659 -0.037609 -0.178631 -0.161823 -0.089608 -0.047298 0.136906 7.296951 9.598179 1.087417 -0.513378 4.089188 0.936080 8.203486 0.018961 53 C 9.316457 8.228959 14.595379 0.542393 19.536306 0.20543014E+03 0.40647666E+04 6.575724 5.010420 0.273239 2.150812 0.999836 22.051250 61.077795 0.675490 0.458264 -1.023562 0.044815 0.022393 0.043319 0.066229 0.006867 -0.083483 0.001862 0.162624 0.058756 -0.091813 -0.041255 0.133068 7.423971 4.895867 -0.401535 1.604242 11.353991 -0.358652 6.022053 0.018973 54 C 2.928878 6.677752 0.883329 0.527276 19.756437 0.20438292E+03 0.40180665E+04 6.507631 4.915119 0.509383 2.227190 0.999702 21.768091 59.093662 0.702876 0.443256 -1.037464 -0.058941 0.033276 0.004893 0.067862 -0.002252 -0.029591 -0.105833 -0.070736 0.107775 -0.092221 -0.042893 0.135114 7.388881 7.950859 0.635264 1.148203 7.354497 3.543074 6.861288 0.018701 55 C 4.875998 11.335199 4.456038 0.533519 18.873157 0.20165512E+03 0.39635493E+04 6.366470 4.932649 0.406062 2.195430 0.999894 21.858531 59.943158 0.688729 0.452462 -1.028916 0.009357 -0.041865 0.043725 0.061255 0.014541 -0.030619 -0.025529 0.176334 -0.194958 -0.087341 -0.040116 0.127457 7.075545 3.974486 0.037169 0.911517 8.557441 1.823452 8.694708 0.020619 56 C 7.915555 6.380069 6.633299 0.535975 19.924063 0.21058745E+03 0.41869630E+04 6.644331 5.058245 0.238601 2.137505 0.999781 22.113026 61.121807 0.676147 0.455616 -1.026455 -0.022561 0.052623 -0.032243 0.065710 0.009444 0.045043 0.091677 -0.084041 0.165663 -0.090916 -0.046063 0.136980 7.477493 9.381877 0.513724 -1.859828 6.761328 -2.731416 6.289275 0.017996 57 C 3.679032 6.362045 4.868157 0.530942 19.040339 0.20263849E+03 0.39762324E+04 6.344234 4.895195 0.558756 2.244757 0.999595 21.705418 58.915575 0.703893 0.443455 -1.037090 0.047150 0.026200 0.031456 0.062442 -0.057694 -0.069524 0.071944 0.072161 -0.053997 -0.094992 -0.042589 0.137581 7.085990 5.727965 0.930445 1.721743 7.792677 -2.649496 7.737327 0.016686 58 C 6.846689 7.844232 2.562108 0.532103 19.482187 0.21524166E+03 0.43044442E+04 6.568801 5.121396 0.318021 2.165679 0.999820 22.166774 61.518350 0.670245 0.456964 -1.025342 -0.041521 0.018440 0.045582 0.064356 0.044620 -0.030667 -0.037605 -0.178629 -0.161835 -0.089616 -0.047289 0.136905 7.297020 9.598276 -1.087436 0.513358 4.089216 0.936097 8.203569 0.018962 59 C 4.192457 8.625341 8.131776 0.542380 19.536603 0.20543281E+03 0.40648352E+04 6.575779 5.010440 0.273238 2.150804 0.999836 22.051561 61.078903 0.675491 0.458261 -1.023562 0.044814 -0.022400 -0.043321 0.066232 -0.006870 0.083481 0.001870 0.162625 0.058751 -0.091814 -0.041251 0.133066 7.424046 4.895914 0.401517 -1.604282 11.354104 -0.358624 6.022121 0.018972 60 C 8.052878 10.655348 6.692390 0.527251 19.756727 0.20438592E+03 0.40181415E+04 6.507683 4.915142 0.509381 2.227182 0.999702 21.768362 59.094588 0.702877 0.443254 -1.037465 -0.058945 -0.033277 -0.004885 0.067866 0.002255 0.029594 -0.105832 -0.070727 0.107748 -0.092226 -0.042883 0.135109 7.388947 7.950974 -0.635248 -1.148199 7.354553 3.543097 6.861315 0.018698 61 O 0.865956 1.367149 12.196301 -0.555737 39.699430 0.63140734E+03 0.15806362E+05 9.244933 7.829796 -0.061293 2.034211 0.994178 28.019214 75.237505 0.671988 0.364102 -1.134613 0.019020 -0.057492 0.026433 0.066074 -0.009789 0.054780 0.000791 -0.056505 -0.145241 -0.085604 0.030257 0.055347 10.136359 8.771672 -3.121316 -0.332340 13.362798 -3.081463 8.274608 0.082023 62 O 0.120926 3.986669 11.898272 -0.559960 41.638651 0.64994691E+03 0.16430366E+05 9.628609 7.998696 -0.247320 1.973719 0.993489 28.351087 77.140261 0.656364 0.369141 -1.127848 0.002162 0.061222 0.016698 0.063495 -0.001192 0.020480 0.017295 -0.039113 -0.208472 -0.076428 0.019689 0.056740 10.705092 7.771472 0.088632 -1.412402 15.812063 2.289025 8.531739 0.082931 63 O 8.244516 1.912213 11.370699 -0.558714 38.735088 0.61367576E+03 0.15268859E+05 9.123226 7.720640 -0.072103 2.026973 0.995246 28.118966 75.523322 0.675833 0.364249 -1.133354 0.030773 -0.012501 -0.055868 0.064996 -0.033530 -0.029161 0.001124 -0.093092 0.130784 -0.085040 0.030523 0.054517 10.010064 9.667675 -0.340246 -1.334492 5.817594 1.475667 14.544921 0.078708 64 O 0.260299 3.191431 14.857348 -0.556117 39.393573 0.62463341E+03 0.15623684E+05 9.278285 7.817326 -0.169595 2.003941 0.993212 28.041911 75.725160 0.667460 0.366879 -1.130357 0.023756 -0.040178 0.045208 0.064980 -0.030665 -0.009811 -0.045296 0.051834 0.041162 -0.071331 0.026444 0.044887 10.261969 7.872372 -1.854686 2.931310 12.402454 -1.376635 10.511081 0.085911 65 O 7.630661 3.603948 13.480991 -0.550835 41.578665 0.61583567E+03 0.15313556E+05 9.563997 7.715209 0.005621 2.060943 0.993928 27.772463 74.213745 0.679568 0.362461 -1.136417 -0.001429 0.045506 0.049225 0.067052 -0.009305 -0.026708 0.014219 -0.104787 0.119836 -0.078718 0.022140 0.056578 10.947246 9.043383 -0.770141 0.464013 12.451674 5.994640 11.346679 0.085493 66 O 9.618773 1.960802 9.610708 -0.502634 31.439042 0.44103723E+03 0.10076350E+05 7.836496 6.427751 0.498384 2.229798 0.997869 26.182065 66.793163 0.763140 0.351297 -1.146755 -0.044198 0.003997 0.042109 0.061177 -0.002756 -0.043561 -0.042158 0.007198 -0.260697 -0.111102 0.045497 0.065605 8.756884 14.492180 1.477889 -2.088876 5.146133 0.047288 6.632338 0.050529 67 O 8.655461 0.700335 14.168412 -0.545051 38.407870 0.59661495E+03 0.14735530E+05 9.075315 7.601797 -0.120089 2.022454 0.992897 27.724860 74.116167 0.682755 0.363220 -1.134508 -0.063323 -0.013414 -0.001308 0.064741 0.020103 -0.015065 0.052401 0.063197 -0.018318 -0.076581 0.036072 0.040509 10.012512 13.952117 1.406537 1.073522 9.004590 -2.259429 7.080829 0.085346 68 O 8.108218 5.211542 14.954468 -0.501765 34.491277 0.47514455E+03 0.11046298E+05 8.342244 6.697197 0.501079 2.228554 0.997834 26.329508 67.489895 0.744258 0.353991 -1.145950 -0.021357 -0.046033 -0.027566 0.057750 0.067104 0.044968 -0.035996 -0.040724 0.064340 -0.106708 0.046998 0.059710 9.488991 10.300320 3.494854 3.321983 9.272940 4.094898 8.893714 0.046916 69 O 6.495182 0.762687 13.604021 -0.505113 32.356859 0.44087429E+03 0.10059415E+05 7.960793 6.404936 0.495956 2.227915 0.998090 26.111434 66.304478 0.769311 0.348936 -1.150092 0.050926 -0.005794 0.021732 0.055672 -0.073070 0.042817 0.034863 -0.007322 0.105221 -0.111404 0.051725 0.059679 9.018376 10.783550 -2.777718 4.089201 7.369937 -3.090423 8.901642 0.050312 70 O 1.013527 1.791077 0.634845 -0.507311 34.517613 0.45690537E+03 0.10528189E+05 8.364574 6.556664 0.496120 2.228615 0.997645 26.256335 67.198580 0.753369 0.352834 -1.145868 -0.015469 0.053307 -0.009905 0.056383 -0.007056 -0.079644 -0.005270 -0.047217 -0.145343 -0.107710 0.047736 0.059973 9.681674 5.570864 -0.238331 0.344992 17.883395 -1.085994 5.590761 0.047915 71 O 0.147571 5.872310 13.062508 -0.500061 33.229883 0.44778620E+03 0.10270769E+05 8.145664 6.497676 0.427475 2.207378 0.997575 26.163893 66.905772 0.755261 0.353571 -1.144760 0.007624 -0.037604 -0.035398 0.052204 -0.025792 0.014034 0.059575 0.109017 0.051573 -0.100678 0.048859 0.051819 9.283151 5.278591 -0.772497 -1.132941 9.165870 5.019464 13.404992 0.048408 72 O 1.211314 11.222025 13.375689 -0.499456 31.846247 0.42864890E+03 0.97161142E+04 7.870532 6.317281 0.415839 2.199143 0.998074 26.098061 66.144708 0.773972 0.349132 -1.149437 -0.008880 0.039953 -0.036559 0.054879 0.075912 0.036924 -0.034057 0.004858 0.126657 -0.113244 0.053396 0.059848 8.957469 5.802604 1.077886 -2.081825 9.078231 -5.140874 11.991571 0.045390 73 O 5.989956 3.772151 10.530855 -0.555739 39.699752 0.63141347E+03 0.15806554E+05 9.244980 7.829833 -0.061294 2.034209 0.994178 28.019348 75.237966 0.671986 0.364101 -1.134613 0.019017 0.057491 -0.026446 0.066077 0.009789 -0.054782 0.000786 -0.056504 -0.145237 -0.085604 0.030256 0.055348 10.136412 8.771714 3.121332 0.332341 13.362866 -3.081487 8.274656 0.082023 74 O 5.244926 1.152631 10.828884 -0.559960 41.638849 0.64994991E+03 0.16430463E+05 9.628642 7.998719 -0.247321 1.973718 0.993489 28.351156 77.140529 0.656363 0.369141 -1.127847 0.002160 -0.061224 -0.016711 0.063500 0.001193 -0.020478 0.017299 -0.039113 -0.208473 -0.076429 0.019688 0.056741 10.705133 7.771491 -0.088620 1.412407 15.812125 2.289069 8.531783 0.082931 75 O 3.120516 3.227087 11.356457 -0.558701 38.734898 0.61367086E+03 0.15268712E+05 9.123216 7.720625 -0.072142 2.026964 0.995246 28.118823 75.522975 0.675832 0.364251 -1.133353 0.030774 0.012498 0.055857 0.064987 0.033532 0.029165 0.001124 -0.093090 0.130785 -0.085042 0.030522 0.054520 10.010056 9.667642 0.340246 1.334504 5.817586 1.475670 14.544939 0.078701 76 O 5.384299 1.947869 7.869808 -0.556112 39.393519 0.62463159E+03 0.15623625E+05 9.278273 7.817310 -0.169582 2.003946 0.993212 28.041871 75.724985 0.667462 0.366878 -1.130358 0.023756 0.040175 -0.045205 0.064976 0.030666 0.009809 -0.045297 0.051830 0.041159 -0.071331 0.026441 0.044890 10.261958 7.872373 1.854689 -2.931329 12.402424 -1.376649 10.511077 0.085907 77 O 2.506661 1.535352 9.246164 -0.550832 41.578578 0.61583311E+03 0.15313477E+05 9.563990 7.715195 0.005656 2.060956 0.993928 27.772399 74.213552 0.679569 0.362462 -1.136417 -0.001427 -0.045503 -0.049228 0.067052 0.009302 0.026706 0.014222 -0.104786 0.119830 -0.078715 0.022137 0.056579 10.947243 9.043360 0.770160 -0.463994 12.451700 5.994653 11.346669 0.085489 78 O 4.494773 3.178498 13.116447 -0.502642 31.439779 0.44104937E+03 0.10076697E+05 7.836599 6.427823 0.498339 2.229772 0.997869 26.182505 66.794514 0.763138 0.351295 -1.146756 -0.044200 -0.003998 -0.042124 0.061189 0.002756 0.043561 -0.042158 0.007201 -0.260711 -0.111107 0.045499 0.065608 8.757006 14.492409 -1.477922 2.088903 5.146189 0.047289 6.632419 0.050531 79 O 3.531461 4.438965 8.558744 -0.545051 38.408303 0.59662292E+03 0.14735785E+05 9.075402 7.601862 -0.120098 2.022450 0.992897 27.725001 74.116824 0.682750 0.363221 -1.134507 -0.063320 0.013412 0.001305 0.064738 -0.020103 0.015064 0.052397 0.063203 -0.018327 -0.076579 0.036066 0.040513 10.012615 13.952255 -1.406560 -1.073531 9.004698 -2.259461 7.080892 0.085341 80 O 2.984218 -0.072242 7.772687 -0.501757 34.491703 0.47515110E+03 0.11046495E+05 8.342332 6.697256 0.501072 2.228550 0.997834 26.329611 67.490414 0.744252 0.353992 -1.145949 -0.021352 0.046032 0.027570 0.057749 -0.067104 -0.044970 -0.035994 -0.040725 0.064336 -0.106708 0.046998 0.059710 9.489098 10.300466 -3.494914 -3.322036 9.273045 4.094939 8.893784 0.046912 81 O 1.371182 4.376613 9.123135 -0.505103 32.356842 0.44087348E+03 0.10059391E+05 7.960790 6.404927 0.496011 2.227935 0.998090 26.111375 66.304298 0.769312 0.348936 -1.150092 0.050929 0.005790 -0.021738 0.055676 0.073070 -0.042819 0.034860 -0.007323 0.105219 -0.111403 0.051722 0.059681 9.018378 10.783552 2.777727 -4.089209 7.369939 -3.090427 8.901644 0.050309 82 O 6.137527 3.827023 6.940873 -0.507307 34.518307 0.45691532E+03 0.10528479E+05 8.364690 6.556737 0.496094 2.228602 0.997645 26.256572 67.199435 0.753365 0.352834 -1.145868 -0.015467 -0.053307 0.009911 0.056383 0.007056 0.079647 -0.005270 -0.047217 -0.145352 -0.107714 0.047738 0.059976 9.681827 5.570934 0.238320 -0.345000 17.883726 -1.085996 5.590822 0.047911 83 O 5.271571 10.981990 9.664647 -0.500041 33.229692 0.44778255E+03 0.10270667E+05 8.145637 6.497656 0.427412 2.207359 0.997575 26.163786 66.905488 0.755261 0.353572 -1.144759 0.007625 0.037609 0.035389 0.052201 0.025791 -0.014035 0.059579 0.109022 0.051566 -0.100682 0.048859 0.051822 9.283116 5.278576 0.772500 1.132931 9.165877 5.019453 13.404895 0.048402 84 O 6.335314 5.632275 9.351467 -0.499438 31.846145 0.42864670E+03 0.97160533E+04 7.870516 6.317267 0.415790 2.199128 0.998074 26.098003 66.144550 0.773972 0.349132 -1.149437 -0.008878 -0.039956 0.036549 0.054874 -0.075912 -0.036926 -0.034059 0.004855 0.126646 -0.113245 0.053398 0.059847 8.957448 5.802594 -1.077885 2.081816 9.078216 -5.140861 11.991535 0.045385 85 O 9.382044 9.869051 2.955136 -0.555759 39.700791 0.63143576E+03 0.15807253E+05 9.245132 7.829968 -0.061324 2.034188 0.994179 28.019862 75.239708 0.671981 0.364101 -1.134613 -0.019040 0.057505 -0.026424 0.066087 -0.009787 0.054777 0.000795 -0.056504 -0.145242 -0.085602 0.030257 0.055345 10.136579 8.771855 -3.121344 -0.332385 13.363063 -3.081545 8.274818 0.082034 86 O 10.127074 7.249531 3.253165 -0.559982 41.640144 0.64997751E+03 0.16431338E+05 9.628833 7.998886 -0.247328 1.973704 0.993489 28.351760 77.142632 0.656356 0.369141 -1.127847 -0.002177 -0.061241 -0.016685 0.063510 -0.001192 0.020482 0.017291 -0.039109 -0.208465 -0.076426 0.019690 0.056735 10.705342 7.771671 0.088618 -1.412465 15.812372 2.289093 8.531982 0.082940 87 O 2.003484 9.323987 3.780738 -0.558734 38.736115 0.61369740E+03 0.15269532E+05 9.123376 7.720770 -0.072107 2.026961 0.995247 28.119477 75.525035 0.675828 0.364249 -1.133355 -0.030757 0.012508 0.055886 0.065005 -0.033529 -0.029159 0.001126 -0.093099 0.130766 -0.085039 0.030526 0.054513 10.010230 9.667860 -0.340250 -1.334466 5.817686 1.475691 14.545144 0.078718 88 O 9.987701 8.044769 0.294089 -0.556140 39.395380 0.62467088E+03 0.15624870E+05 9.278585 7.817579 -0.169637 2.003914 0.993213 28.042717 75.728163 0.667446 0.366880 -1.130355 -0.023771 0.040163 -0.045237 0.064996 -0.030658 -0.009811 -0.045293 0.051843 0.041169 -0.071328 0.026446 0.044882 10.262310 7.872581 -1.854693 2.931374 12.402945 -1.376586 10.511405 0.085919 89 O 2.617339 7.632252 1.670446 -0.550857 41.580030 0.61586197E+03 0.15314370E+05 9.564181 7.715359 0.005598 2.060922 0.993928 27.773093 74.215774 0.679564 0.362460 -1.136419 0.001449 -0.045521 -0.049230 0.067066 -0.009307 -0.026708 0.014216 -0.104779 0.119842 -0.078715 0.022139 0.056576 10.947459 9.043581 -0.770120 0.464075 12.451884 5.994751 11.346912 0.085502 90 O 0.629227 9.275398 5.540729 -0.502609 31.437410 0.44101054E+03 0.10075579E+05 7.836210 6.427543 0.498449 2.229834 0.997869 26.181405 66.790748 0.763155 0.351295 -1.146757 0.044193 -0.003995 -0.042089 0.061159 -0.002757 -0.043563 -0.042160 0.007195 -0.260674 -0.111099 0.045495 0.065604 8.756539 14.491529 1.477815 -2.088802 5.145969 0.047281 6.632120 0.050531 91 O 1.592539 10.535865 0.983025 -0.545070 38.409335 0.59664461E+03 0.14736458E+05 9.075563 7.602003 -0.120159 2.022419 0.992897 27.725511 74.118593 0.682743 0.363222 -1.134506 0.063328 0.013440 0.001286 0.064751 0.020105 -0.015069 0.052402 0.063187 -0.018305 -0.076581 0.036077 0.040504 10.012794 13.952414 1.406533 1.073568 9.004908 -2.259557 7.081059 0.085353 92 O 2.139782 6.024658 0.196969 -0.501734 34.490218 0.47512768E+03 0.11045810E+05 8.342105 6.697103 0.501029 2.228550 0.997834 26.328978 67.488290 0.744259 0.353993 -1.145948 0.021362 0.046013 0.027545 0.057726 0.067105 0.044966 -0.035995 -0.040731 0.064354 -0.106709 0.046999 0.059710 9.488822 10.300093 3.494761 3.321897 9.272800 4.094820 8.893573 0.046911 93 O 3.752818 10.473513 1.547416 -0.505096 32.355548 0.44085404E+03 0.10058827E+05 7.960552 6.404763 0.496087 2.227966 0.998090 26.110986 66.302693 0.769327 0.348933 -1.150095 -0.050910 0.005802 -0.021741 0.055661 -0.073070 0.042813 0.034862 -0.007320 0.105228 -0.111402 0.051726 0.059677 9.018087 10.783218 -2.777609 4.089039 7.369698 -3.090288 8.901344 0.050317 94 O 9.234473 9.445123 14.516592 -0.507288 34.516238 0.45688453E+03 0.10527581E+05 8.364339 6.556502 0.496172 2.228641 0.997646 26.255839 67.196735 0.753381 0.352833 -1.145870 0.015457 -0.053293 0.009875 0.056361 -0.007058 -0.079641 -0.005275 -0.047216 -0.145326 -0.107704 0.047734 0.059970 9.681388 5.570735 -0.238351 0.344981 17.882808 -1.085989 5.590621 0.047909 95 O 10.100429 5.363890 2.088929 -0.500037 33.228842 0.44776982E+03 0.10270297E+05 8.145504 6.497563 0.427458 2.207381 0.997575 26.163434 66.904238 0.755267 0.353572 -1.144760 -0.007634 0.037581 0.035390 0.052183 -0.025790 0.014037 0.059578 0.109013 0.051556 -0.100677 0.048857 0.051820 9.282959 5.278498 -0.772482 -1.132901 9.165711 5.019347 13.404669 0.048410 96 O 9.036686 0.014175 1.775748 -0.499430 31.845158 0.42863162E+03 0.97156232E+04 7.870365 6.317162 0.415818 2.199147 0.998074 26.097553 66.143049 0.773978 0.349133 -1.149437 0.008868 -0.039928 0.036549 0.054852 0.075908 0.036927 -0.034058 0.004846 0.126636 -0.113240 0.053395 0.059845 8.957270 5.802486 1.077852 -2.081748 9.078050 -5.140745 11.991274 0.045392 97 O 4.258044 7.464049 4.620582 -0.555744 39.699895 0.63141711E+03 0.15806664E+05 9.244984 7.829844 -0.061284 2.034209 0.994178 28.019462 75.238250 0.671987 0.364100 -1.134614 -0.019018 -0.057498 0.026449 0.066086 0.009787 -0.054780 0.000789 -0.056504 -0.145236 -0.085603 0.030257 0.055346 10.136413 8.771713 3.121314 0.332357 13.362852 -3.081486 8.274674 0.082031 98 O 5.003074 10.083569 4.322553 -0.559967 41.639164 0.64995666E+03 0.16430674E+05 9.628676 7.998750 -0.247308 1.973717 0.993489 28.351343 77.141104 0.656363 0.369140 -1.127848 -0.002160 0.061232 0.016713 0.063509 0.001194 -0.020476 0.017296 -0.039111 -0.208473 -0.076427 0.019688 0.056739 10.705171 7.771525 -0.088608 1.412424 15.812145 2.289104 8.531844 0.082939 99 O 7.127484 8.009113 3.794980 -0.558703 38.734712 0.61366831E+03 0.15268628E+05 9.123174 7.720598 -0.072116 2.026972 0.995246 28.118795 75.522771 0.675834 0.364250 -1.133354 -0.030773 -0.012504 -0.055859 0.064989 0.033534 0.029163 0.001125 -0.093098 0.130777 -0.085044 0.030526 0.054518 10.010005 9.667584 0.340242 1.334455 5.817563 1.475659 14.544867 0.078709 100 O 4.863701 9.288331 7.281629 -0.556119 39.393818 0.62463819E+03 0.15623832E+05 9.278314 7.817348 -0.169573 2.003946 0.993212 28.042027 75.725521 0.667460 0.366878 -1.130358 -0.023756 -0.040172 0.045221 0.064985 0.030662 0.009807 -0.045294 0.051838 0.041167 -0.071329 0.026442 0.044887 10.262007 7.872389 1.854675 -2.931326 12.402516 -1.376616 10.511116 0.085911 101 O 7.741339 9.700848 5.905273 -0.550841 41.578547 0.61583377E+03 0.15313484E+05 9.563943 7.715168 0.005691 2.060963 0.993928 27.772484 74.213538 0.679574 0.362459 -1.136420 0.001429 0.045507 0.049239 0.067062 0.009304 0.026707 0.014220 -0.104779 0.119833 -0.078713 0.022136 0.056577 10.947183 9.043314 0.770152 -0.463999 12.451622 5.994608 11.346614 0.085494 102 O 5.753227 8.057702 2.034990 -0.502641 31.438768 0.44103286E+03 0.10076220E+05 7.836425 6.427698 0.498392 2.229799 0.997869 26.182092 66.793013 0.763147 0.351294 -1.146757 0.044203 0.003993 0.042111 0.061181 0.002754 0.043559 -0.042157 0.007198 -0.260684 -0.111098 0.045493 0.065605 8.756794 14.492014 -1.477883 2.088841 5.146089 0.047284 6.632280 0.050540 103 O 6.716539 6.797235 6.592693 -0.545053 38.408251 0.59662283E+03 0.14735783E+05 9.075397 7.601864 -0.120110 2.022446 0.992897 27.724991 74.116818 0.682749 0.363222 -1.134507 0.063321 -0.013419 -0.001292 0.064740 -0.020106 0.015069 0.052399 0.063195 -0.018321 -0.076581 0.036071 0.040510 10.012607 13.952199 -1.406551 -1.073523 9.004719 -2.259476 7.080902 0.085344 104 O 7.263782 11.308442 7.378750 -0.501748 34.490775 0.47513628E+03 0.11046066E+05 8.342212 6.697178 0.501039 2.228551 0.997834 26.329143 67.489004 0.744252 0.353995 -1.145946 0.021358 -0.046021 -0.027551 0.057734 -0.067102 -0.044964 -0.035991 -0.040729 0.064340 -0.106703 0.046994 0.059709 9.488952 10.300291 -3.494838 -3.321962 9.272913 4.094863 8.893652 0.046908 105 O 8.876818 6.859587 6.028302 -0.505112 32.355969 0.44086006E+03 0.10059000E+05 7.960623 6.404808 0.496122 2.227976 0.998090 26.111118 66.303170 0.769324 0.348934 -1.150095 -0.050922 -0.005795 0.021750 0.055675 0.073068 -0.042815 0.034857 -0.007325 0.105227 -0.111399 0.051721 0.059678 9.018178 10.783306 2.777653 -4.089097 7.369779 -3.090344 8.901449 0.050314 106 O 4.110473 7.409177 8.210564 -0.507306 34.517544 0.45690360E+03 0.10528138E+05 8.364570 6.556655 0.496132 2.228621 0.997645 26.256263 67.198361 0.753369 0.352835 -1.145868 0.015463 0.053301 -0.009889 0.056372 0.007058 0.079639 -0.005272 -0.047215 -0.145333 -0.107703 0.047734 0.059969 9.681684 5.570867 0.238334 -0.344995 17.883432 -1.085991 5.590752 0.047908 107 O 4.976429 0.254210 5.486790 -0.500036 33.229162 0.44777414E+03 0.10270427E+05 8.145567 6.497610 0.427379 2.207354 0.997575 26.163520 66.904693 0.755261 0.353573 -1.144758 -0.007625 -0.037596 -0.035384 0.052188 0.025788 -0.014036 0.059577 0.109011 0.051555 -0.100675 0.048856 0.051819 9.283035 5.278536 0.772492 1.132908 9.165823 5.019406 13.404745 0.048407 108 O 3.912686 5.603925 5.799970 -0.499431 31.845554 0.42863705E+03 0.97157817E+04 7.870440 6.317214 0.415757 2.199126 0.998074 26.097670 66.143568 0.773972 0.349135 -1.149435 0.008872 0.039942 -0.036543 0.054859 -0.075905 -0.036928 -0.034058 0.004848 0.126630 -0.113237 0.053393 0.059844 8.957359 5.802540 -1.077869 2.081781 9.078129 -5.140802 11.991408 0.045391 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 60.000184 The total net atomic charge of the unit cell is -0.000003 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 46944 The rms potential error without charges in kcal/mol is= 2.78808 The rms potential error with partial charges in kcal/mol is= 0.78077 The RRMSE value at monopole order= 0.28004 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.76863 The RRMSE value at monopole order with cloud penetration is= 0.27569 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.68556 The RRMSE value at dipole order= 0.24589 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.66803 The RRMSE value at dipole order with cloud penetration= 0.23960 ****************************************************** 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.