200 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.849000 0.000000 0.000000 }, { 0.000000 17.711000 0.000000 }, { 0.000000 -7.946868 17.151405 }] Mn 6.875619 4.880279 16.677512 1.037499 Mn 9.712151 13.772331 2.132777 1.088503 Mn 5.331932 6.425627 13.723354 1.012762 Mn 0.951119 0.910419 9.049596 1.037611 Mn 3.787651 -0.034765 6.442925 1.089637 Mn 11.256432 -0.634929 12.003754 1.012776 Mn 4.973381 4.883853 0.473893 1.037502 Mn 2.136849 -4.008199 15.018628 1.089059 Mn 6.517068 3.338505 3.428051 1.013072 Mn 10.897881 8.853713 8.101809 1.037627 Mn 8.061349 9.798897 10.708480 1.089572 Mn 0.592568 10.399061 5.147651 1.012651 H 7.768204 7.714676 15.156697 0.117932 H 6.610557 -6.184855 14.873698 0.120688 H 8.039547 0.338125 1.200598 0.116936 H 9.351231 2.785454 13.062510 0.123749 H 10.610779 4.698080 9.783161 0.129527 H 8.283636 6.592147 12.388460 0.107143 H 3.808269 9.210761 13.342078 0.086778 H 2.049877 10.201328 12.282121 0.124909 H 0.665914 8.878016 11.006057 0.099622 H 0.944365 6.627219 10.944312 0.130482 H 2.644697 5.721055 12.143195 0.087840 H 1.843704 -1.923978 10.570411 0.117928 H 0.686057 11.975553 10.853409 0.120690 H 2.115047 13.399441 7.375104 0.116954 H 3.426731 3.005244 12.664597 0.123743 H 4.686280 1.092618 15.943946 0.129554 H 2.359136 -0.801449 13.338648 0.107140 H 9.732769 -3.420063 12.385030 0.086770 H 7.974377 -4.410630 13.444986 0.124915 H 6.590414 -3.087318 14.721051 0.099632 H 6.868865 -0.836521 14.782796 0.130495 H 8.569197 0.069643 13.583913 0.087835 H 4.080796 2.049456 1.994708 0.117925 H 5.238443 15.948987 2.277707 0.120713 H 3.809453 9.426007 15.950807 0.116942 H 2.497769 6.978678 4.088895 0.123766 H 1.238220 5.066052 7.368244 0.129532 H 3.565364 3.171985 4.762945 0.107132 H 8.040731 0.553371 3.809327 0.086782 H 9.799123 -0.437196 4.869284 0.124929 H 11.183086 0.886116 6.145348 0.099620 H 10.904635 3.136913 6.207093 0.130480 H 9.204303 4.043077 5.008210 0.087828 H 10.005296 11.688110 6.580994 0.117940 H 11.162943 -2.211421 6.297996 0.120689 H 9.733954 -3.635309 9.776301 0.116935 H 8.422269 6.758888 4.486808 0.123709 H 7.162721 8.671514 1.207459 0.129515 H 9.489864 10.565581 3.812757 0.107149 H 2.116231 13.184195 4.766375 0.086756 H 3.874623 14.174762 3.706419 0.124889 H 5.258586 12.851450 2.430354 0.099633 H 4.980135 10.600653 2.368609 0.130479 H 3.279803 9.694489 3.567492 0.087818 C 8.591710 15.529608 0.579717 0.591425 C 8.040731 8.722969 16.871837 -0.026042 C 7.675782 8.554436 15.546033 -0.121983 C 7.176939 9.595871 14.777651 -0.026759 C 6.839243 9.342753 13.309490 0.610675 C 6.955363 -6.887040 15.376235 -0.121464 C 7.245664 -6.690486 16.729480 -0.030288 C 6.827394 2.523916 0.336168 0.612382 C 7.812046 0.204092 0.308725 -0.110498 C 8.086943 4.725722 14.333429 0.583455 C 8.730343 4.714589 12.969892 -0.020037 C 9.361895 3.549150 12.534247 -0.120748 C 10.001741 3.542289 11.318212 -0.012691 C 10.602485 2.236524 10.841403 0.613007 C 10.108382 4.693465 10.565265 -0.113772 C 9.459057 5.843031 10.985475 -0.016824 C 9.450762 7.131216 10.177644 0.624797 C 8.758781 5.831658 12.141480 -0.141681 C 3.211079 8.677559 12.872129 0.087257 C 2.183771 9.283556 12.225521 -0.129534 C 1.357895 8.487431 11.489726 -0.016394 C 1.514302 7.168165 11.443417 -0.122140 C 2.539241 6.646115 12.153486 0.092796 C 2.667210 -1.792042 7.995985 0.591484 C 2.116231 -2.932271 8.855270 -0.026097 C 1.751282 -2.763738 10.181074 -0.121976 C 1.252439 -3.805173 10.949457 -0.026729 C 0.914743 -3.552055 12.417617 0.610641 C 1.030863 12.677738 10.350873 -0.121424 C 1.321164 12.481184 8.997627 -0.030261 C 0.902894 11.213650 8.239535 0.612340 C 1.887546 13.533474 8.266977 -0.110469 C 2.162443 1.064976 11.393678 0.583496 C 2.805843 1.076109 12.757215 -0.020075 C 3.437395 2.241548 13.192861 -0.120761 C 4.077241 2.248409 14.408895 -0.012669 C 4.677985 3.554174 14.885704 0.612990 C 4.183882 1.097233 15.161842 -0.113737 C 3.534557 -0.052333 14.741633 -0.016804 C 3.526262 -1.340518 15.549464 0.624775 C 2.834281 -0.040960 13.585628 -0.141681 C 9.135579 -2.886861 12.854978 0.087253 C 8.108271 -3.492858 13.501586 -0.129549 C 7.282395 -2.696733 14.237381 -0.016390 C 7.438802 -1.377467 14.283690 -0.122127 C 8.463741 -0.855417 13.573622 0.092800 C 3.257290 -5.765476 16.571688 0.591459 C 3.808269 1.041163 0.279568 -0.026064 C 4.173218 1.209696 1.605372 -0.121984 C 4.672061 0.168261 2.373754 -0.026760 C 5.009757 0.421379 3.841915 0.610693 C 4.893637 16.651172 1.775170 -0.121400 C 4.603337 16.454618 0.421925 -0.030240 C 5.021606 7.240216 16.815237 0.612353 C 4.036954 9.560040 16.842680 -0.110466 C 3.762057 5.038410 2.817976 0.583499 C 3.118657 5.049543 4.181513 -0.020056 C 2.487105 6.214982 4.617158 -0.120719 C 1.847259 6.221843 5.833193 -0.012663 C 1.246515 7.527608 6.310002 0.612976 C 1.740618 5.070667 6.586140 -0.113750 C 2.389943 3.921101 6.165930 -0.016828 C 2.398238 2.632916 6.973761 0.624805 C 3.090219 3.932474 5.009925 -0.141693 C 8.637921 1.086573 4.279276 0.087269 C 9.665229 0.480576 4.925884 -0.129511 C 10.491105 1.276701 5.661679 -0.016395 C 10.334698 2.595967 5.707988 -0.122140 C 9.309759 3.118017 4.997919 0.092811 C 9.181790 11.556174 9.155420 0.591487 C 9.732769 12.696403 8.296135 -0.026100 C 10.097718 12.527870 6.970331 -0.121963 C 10.596561 13.569305 6.201948 -0.026690 C 10.934257 13.316187 4.733788 0.610606 C 10.818137 -2.913606 6.800532 -0.121438 C 10.527836 -2.717052 8.153778 -0.030295 C 10.946106 -1.449518 8.911870 0.612364 C 9.961454 -3.769342 8.884428 -0.110515 C 9.686557 8.699156 5.757727 0.583481 C 9.043157 8.688023 4.394190 -0.020095 C 8.411605 7.522584 3.958544 -0.120810 C 7.771759 7.515723 2.742510 -0.012727 C 7.171015 6.209958 2.265701 0.613027 C 7.665118 8.666899 1.989563 -0.113781 C 8.314443 9.816465 2.409772 -0.016799 C 8.322738 11.104650 1.601941 0.624722 C 9.014719 9.805092 3.565777 -0.141673 C 2.713421 12.650993 4.296427 0.087242 C 3.740729 13.256990 3.649819 -0.129573 C 4.566605 12.460865 2.914024 -0.016397 C 4.410198 11.141599 2.867715 -0.122141 C 3.385259 10.619549 3.577783 0.092769 N 3.411327 7.358884 12.870414 -0.254063 N 9.335827 -1.568186 12.856693 -0.254077 N 8.437673 2.405248 4.280991 -0.254114 N 2.513173 11.332318 4.294712 -0.254067 O 8.492178 14.342802 0.125205 -0.600274 O 9.124915 15.801768 1.655111 -0.531748 O 6.411494 8.195278 12.995620 -0.586899 O 7.043046 10.276650 12.517095 -0.570788 O 6.277600 -4.514325 16.803231 -0.571712 O 7.072668 2.525214 1.564208 -0.559108 O 7.154426 5.594202 14.546107 -0.611324 O 8.474405 3.956426 15.240738 -0.510519 O 10.315739 1.213683 11.542896 -0.595184 O 11.312240 2.255416 9.810604 -0.553662 O 10.504138 7.403317 9.563623 -0.535600 O 8.385537 7.798672 10.189650 -0.589261 O 2.567678 -0.605236 8.450497 -0.600244 O 3.200415 -2.064202 6.920592 -0.531608 O 0.486994 -2.404580 12.731488 -0.586919 O 1.118546 -4.485952 13.210012 -0.570780 O 0.353100 10.305023 8.923876 -0.571755 O 1.148168 11.212352 7.011494 -0.559054 O 1.229926 0.196496 11.181001 -0.611319 O 2.549905 1.834272 10.486369 -0.510587 O 4.391239 4.577015 14.184212 -0.595201 O 5.387740 3.535282 15.916504 -0.553603 O 4.579639 -1.612619 16.163484 -0.535631 O 2.461037 -2.007974 15.537458 -0.589252 O 3.356822 -4.578670 17.026200 -0.600249 O 2.724085 -6.037636 15.496294 -0.531665 O 5.437506 1.568854 4.155785 -0.586935 O 4.805954 -0.512518 4.634310 -0.570752 O 5.571400 14.278457 0.348174 -0.571671 O 4.776332 7.238918 15.587197 -0.559086 O 4.694574 4.169930 2.605298 -0.611350 O 3.374595 5.807706 1.910667 -0.510497 O 1.533261 8.550449 5.608509 -0.595171 O 0.536760 7.508716 7.340801 -0.553677 O 1.344862 2.360815 7.587782 -0.535588 O 3.463463 1.965460 6.961755 -0.589268 O 9.281322 10.369368 8.700908 -0.600227 O 8.648585 11.828334 10.230813 -0.531647 O 11.362006 12.168712 4.419917 -0.586920 O 10.730454 14.250084 3.941393 -0.570806 O 11.495900 -0.540891 8.227529 -0.571747 O 10.700832 -1.448220 10.139911 -0.559084 O 10.619074 9.567636 5.970404 -0.611321 O 9.299095 7.929860 6.665036 -0.510651 O 7.457761 5.187117 2.967193 -0.595239 O 6.461260 6.228850 1.234901 -0.553642 O 7.269361 11.376751 0.987921 -0.535724 O 9.387963 11.772106 1.613947 -0.589284 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 6.875619 4.880279 16.677512 1.037499 139.029084 0.31910501E+04 0.11614915E+06 22.279577 18.870986 0.072445 1.823844 0.999686 53.361088 156.274897 0.402103 0.418492 -1.129998 0.003700 -0.012094 0.022250 0.025593 0.045733 -0.050931 -0.013094 -0.017034 -0.065580 -0.066839 -0.010595 0.077434 26.203075 21.276290 -0.193049 1.597312 26.822686 0.247938 30.510248 4.707370 2 Mn 9.712151 13.772331 2.132777 1.088503 140.384705 0.32682076E+04 0.11870156E+06 21.377207 18.170910 0.155769 1.868553 0.999960 50.611587 144.184105 0.445127 0.378857 -1.167912 0.054819 -0.011082 -0.008131 0.056516 -0.005171 -0.228559 -0.011396 0.223602 -0.047528 -0.188231 -0.102125 0.290356 24.864272 20.018145 -3.172381 11.818668 24.577822 -7.008221 29.996848 4.784361 3 Mn 5.331932 6.425627 13.723354 1.012762 163.302453 0.36687421E+04 0.13766216E+06 23.257767 19.137911 0.182921 1.844341 0.999781 54.308608 159.159831 0.436019 0.374372 -1.167090 0.055071 -0.013068 0.011287 0.057715 0.047727 -0.058533 0.075986 -0.030035 0.131433 -0.123986 0.021823 0.102163 27.004773 29.434645 -0.488464 2.749099 30.740049 -3.289439 20.839626 4.731833 4 Mn 0.951119 0.910419 9.049596 1.037611 139.029229 0.31910364E+04 0.11614799E+06 22.279031 18.870491 0.072583 1.823888 0.999686 53.361104 156.272167 0.402124 0.418472 -1.130016 0.003658 0.012079 -0.022221 0.025555 -0.045780 0.050939 -0.013144 -0.017132 -0.065656 -0.066870 -0.010636 0.077506 26.202440 21.276032 0.192955 -1.597151 26.822391 0.248655 30.508897 4.707229 5 Mn 3.787651 -0.034765 6.442925 1.089637 140.349337 0.32671313E+04 0.11864972E+06 21.370211 18.164936 0.157116 1.868932 0.999960 50.615281 144.175059 0.445321 0.378732 -1.168037 0.054807 0.011125 0.008065 0.056503 0.005316 0.228102 -0.011324 0.222706 -0.047360 -0.187932 -0.101698 0.289630 24.856172 20.011465 3.171086 -11.814641 24.570124 -7.005455 29.986927 4.785905 6 Mn 11.256432 -0.634929 12.003754 1.012776 163.292104 0.36684841E+04 0.13764986E+06 23.256751 19.137204 0.182971 1.844367 0.999781 54.306945 159.152726 0.436029 0.374370 -1.167093 0.055078 0.013086 -0.011235 0.057715 -0.047698 0.058549 0.076020 -0.030041 0.131527 -0.123998 0.021777 0.102221 27.003459 29.433150 0.488705 -2.748891 30.738318 -3.289091 20.838908 4.731854 7 Mn 4.973381 4.883853 0.473893 1.037502 139.031441 0.31911190E+04 0.11615221E+06 22.279735 18.871125 0.072461 1.823844 0.999686 53.361853 156.277196 0.402103 0.418489 -1.130000 -0.003677 0.012087 -0.022232 0.025571 0.045759 -0.050947 -0.013123 -0.017105 -0.065582 -0.066867 -0.010611 0.077478 26.203219 21.276490 -0.192895 1.597296 26.823129 0.248344 30.510038 4.707375 8 Mn 2.136849 -4.008199 15.018628 1.089059 140.364186 0.32676068E+04 0.11867261E+06 21.373250 18.167610 0.156469 1.868749 0.999960 50.613500 144.178569 0.445234 0.378789 -1.167981 -0.054815 0.011104 0.008093 0.056511 -0.005241 -0.228353 -0.011369 0.223194 -0.047458 -0.188100 -0.101928 0.290028 24.859590 20.014404 -3.171668 11.816330 24.573231 -7.006601 29.991136 4.784466 9 Mn 6.517068 3.338505 3.428051 1.013072 163.263842 0.36676521E+04 0.13761014E+06 23.253709 19.134677 0.183200 1.844469 0.999780 54.302521 159.132185 0.436072 0.374357 -1.167110 -0.055079 0.013089 -0.011207 0.057712 0.047708 -0.058559 0.076051 -0.030048 0.131671 -0.124036 0.021760 0.102277 26.999980 29.429199 -0.488187 2.748332 30.734623 -3.288707 20.836119 4.732493 10 Mn 10.897881 8.853713 8.101809 1.037627 139.028152 0.31910018E+04 0.11614635E+06 22.278863 18.870341 0.072592 1.823894 0.999686 53.360767 156.270600 0.402128 0.418469 -1.130019 -0.003658 -0.012080 0.022225 0.025559 -0.045772 0.050927 -0.013135 -0.017120 -0.065671 -0.066858 -0.010631 0.077490 26.202282 21.275873 0.193054 -1.597002 26.822071 0.248595 30.508902 4.707767 11 Mn 8.061349 9.798897 10.708480 1.089572 140.349210 0.32671095E+04 0.11864910E+06 21.370646 18.165249 0.156942 1.868888 0.999960 50.613851 144.172518 0.445302 0.378748 -1.168022 -0.054784 -0.011123 -0.008064 0.056481 0.005287 0.228176 -0.011349 0.222830 -0.047361 -0.187982 -0.101759 0.289742 24.856768 20.011880 3.171202 -11.814983 24.570672 -7.005684 29.987752 4.785330 12 Mn 0.592568 10.399061 5.147651 1.012651 163.303583 0.36688282E+04 0.13766637E+06 23.258077 19.138320 0.182853 1.844321 0.999781 54.308546 159.160854 0.436008 0.374379 -1.167083 -0.055082 -0.013095 0.011223 0.057719 -0.047686 0.058557 0.076014 -0.030031 0.131583 -0.123993 0.021763 0.102230 27.004961 29.435025 0.489024 -2.749212 30.739680 -3.289339 20.840179 4.731809 13 H 7.768204 7.714676 15.156697 0.117932 1.098927 0.80711581E+01 0.80709529E+02 1.856007 1.732120 -1.402146 2.213604 0.992946 3.922658 11.685766 0.439406 1.393963 -0.682779 0.005759 -0.034123 -0.014399 0.037481 -0.008815 -0.003849 0.003863 -0.003021 0.002381 -0.009365 -0.001983 0.011348 1.934059 1.465381 -0.123121 -0.026702 2.482375 0.438800 1.854421 -0.000743 14 H 6.610557 -6.184855 14.873698 0.120688 1.091009 0.81427302E+01 0.80650150E+02 1.782369 1.694271 -1.072850 2.376516 0.997102 3.552717 10.135870 0.467783 1.321986 -0.700082 -0.013743 0.029413 -0.021713 0.039057 -0.004351 0.009331 -0.008318 -0.010349 0.005629 -0.012341 -0.003336 0.015677 1.816710 1.485563 -0.182110 0.081367 2.150515 -0.322984 1.814052 -0.000124 15 H 8.039547 0.338125 1.200598 0.116936 1.094162 0.82092595E+01 0.81639300E+02 1.784768 1.698075 -1.316193 2.256213 0.994391 3.727689 10.727136 0.467595 1.317167 -0.699308 0.012623 0.007213 0.036003 0.038828 0.004345 0.005024 0.000094 -0.000070 0.027636 -0.009652 -0.001330 0.010982 1.818778 1.501120 -0.046311 0.243530 1.636133 0.200213 2.319081 -0.000128 16 H 9.351231 2.785454 13.062510 0.123749 1.147569 0.85099448E+01 0.84609434E+02 1.782047 1.683023 -1.309436 2.262599 0.995360 3.567181 9.959157 0.493548 1.248201 -0.715347 0.000673 -0.030438 0.022723 0.037990 0.002508 -0.000491 -0.012079 -0.004706 -0.004036 -0.011591 -0.001857 0.013448 1.817702 1.463645 -0.074276 -0.150161 2.236146 -0.286633 1.753315 -0.000109 17 H 10.610779 4.698080 9.783161 0.129527 1.036882 0.73792132E+01 0.70864996E+02 1.679563 1.578727 -1.092392 2.371736 0.997612 3.366654 9.266083 0.503558 1.266588 -0.712066 0.022722 0.001235 -0.034138 0.041027 -0.000325 -0.008736 -0.004521 0.008202 0.031511 -0.011036 -0.004732 0.015768 1.727962 1.604182 -0.036259 -0.422728 1.564129 0.006125 2.015576 -0.000073 18 H 8.283636 6.592147 12.388460 0.107143 1.134052 0.82657696E+01 0.82699104E+02 1.848318 1.715923 -1.485836 2.162439 0.993387 3.952072 11.569445 0.458295 1.335807 -0.693850 -0.018467 0.028306 0.009287 0.035050 -0.001256 -0.001583 0.006682 -0.010907 0.004590 -0.006530 -0.003681 0.010211 1.924683 1.800859 -0.481348 -0.359025 2.210256 0.223885 1.762935 0.000310 19 H 3.808269 9.210761 13.342078 0.086778 1.145445 0.79913808E+01 0.78689970E+02 1.832464 1.668898 -0.923208 2.435749 0.997606 3.601780 10.207370 0.475926 1.306980 -0.702893 0.026980 0.028225 0.022489 0.045059 0.006690 0.012279 0.004559 -0.014562 -0.030449 -0.019085 0.000975 0.018110 1.924526 2.133369 0.380131 0.567301 1.752358 0.343354 1.887852 -0.000079 20 H 2.049877 10.201328 12.282121 0.124909 1.021375 0.70543113E+01 0.66954398E+02 1.659674 1.541327 -0.841587 2.487485 0.999399 3.324840 9.083208 0.510993 1.262892 -0.712928 -0.007578 0.035460 0.002743 0.036365 -0.001793 0.012496 0.003850 -0.009109 -0.027783 -0.018564 0.008391 0.010174 1.704081 1.377879 -0.207564 0.103169 2.366898 -0.018529 1.367468 -0.000072 21 H 0.665914 8.878016 11.006057 0.099622 1.166210 0.80539494E+01 0.79188458E+02 1.821396 1.649447 -1.033345 2.378591 0.997277 3.608271 10.104205 0.491761 1.266773 -0.710842 -0.024614 0.013980 -0.022362 0.036075 -0.006319 0.009042 0.003963 -0.002796 -0.015445 -0.014228 0.004392 0.009836 1.927174 2.125634 -0.360164 0.611467 1.777896 -0.345058 1.877992 0.000315 22 H 0.944365 6.627219 10.944312 0.130482 1.012619 0.68830629E+01 0.65001235E+02 1.657982 1.527522 -0.900333 2.461771 0.999100 3.310790 9.054980 0.510202 1.271231 -0.710964 -0.020892 -0.019853 -0.022064 0.036297 0.001373 0.009831 0.005560 -0.019477 -0.017851 -0.016488 0.001393 0.015095 1.728102 1.862037 0.388690 0.440540 1.696310 0.301750 1.625959 -0.000137 23 H 2.644697 5.721055 12.143195 0.087840 1.155569 0.80650746E+01 0.78472480E+02 1.745792 1.603777 -0.822264 2.480184 0.999197 3.394200 9.127168 0.526364 1.195944 -0.728977 -0.001630 -0.047566 -0.001741 0.047626 0.002482 0.010446 0.006139 -0.020819 -0.026743 -0.018271 0.000736 0.017535 1.802406 1.458862 -0.171138 0.112355 2.566917 -0.048349 1.381439 0.000415 24 H 1.843704 -1.923978 10.570411 0.117928 1.098878 0.80706924E+01 0.80703506E+02 1.855937 1.732060 -1.402035 2.213659 0.992946 3.922523 11.685169 0.439418 1.393947 -0.682783 0.005758 0.034121 0.014404 0.037482 0.008819 0.003848 0.003858 -0.003026 0.002387 -0.009370 -0.001977 0.011347 1.933982 1.465333 0.123116 0.026701 2.482266 0.438773 1.854348 -0.000748 25 H 0.686057 11.975553 10.853409 0.120690 1.090995 0.81425970E+01 0.80648734E+02 1.782380 1.694279 -1.072892 2.376510 0.997102 3.552675 10.135840 0.467771 1.322020 -0.700075 -0.013743 -0.029413 0.021714 0.039058 0.004348 -0.009330 -0.008320 -0.010344 0.005612 -0.012339 -0.003336 0.015675 1.816723 1.485569 0.182116 -0.081370 2.150539 -0.322995 1.814060 -0.000123 26 H 2.115047 13.399441 7.375104 0.116954 1.094007 0.82077864E+01 0.81620863E+02 1.784600 1.697923 -1.315990 2.256328 0.994392 3.727346 10.725846 0.467616 1.317169 -0.699309 0.012619 -0.007215 -0.036010 0.038833 -0.004338 -0.005027 0.000086 -0.000067 0.027631 -0.009648 -0.001333 0.010981 1.818601 1.500990 0.046302 -0.243497 1.635978 0.200181 2.318836 -0.000123 27 H 3.426731 3.005244 12.664597 0.123743 1.147646 0.85106571E+01 0.84618236E+02 1.782114 1.683083 -1.309471 2.262569 0.995359 3.567333 9.959663 0.493544 1.248186 -0.715350 0.000671 0.030437 -0.022719 0.037987 -0.002508 0.000494 -0.012077 -0.004705 -0.004022 -0.011587 -0.001860 0.013447 1.817773 1.463696 0.074282 0.150171 2.236241 -0.286646 1.753381 -0.000108 28 H 4.686280 1.092618 15.943946 0.129554 1.036822 0.73786598E+01 0.70858303E+02 1.679495 1.578665 -1.092361 2.371765 0.997613 3.366509 9.265573 0.503569 1.266583 -0.712067 0.022722 -0.001233 0.034140 0.041028 0.000324 0.008734 -0.004519 0.008209 0.031511 -0.011037 -0.004731 0.015768 1.727891 1.604119 0.036253 0.422706 1.564060 0.006122 2.015493 -0.000075 29 H 2.359136 -0.801449 13.338648 0.107140 1.134046 0.82656828E+01 0.82697670E+02 1.848279 1.715891 -1.485825 2.162443 0.993388 3.952003 11.569044 0.458311 1.335770 -0.693858 -0.018469 -0.028308 -0.009281 0.035051 0.001254 0.001586 0.006682 -0.010909 0.004581 -0.006531 -0.003680 0.010211 1.924640 1.800821 0.481332 0.359010 2.210205 0.223876 1.762895 0.000303 30 H 9.732769 -3.420063 12.385030 0.086770 1.145454 0.79914519E+01 0.78690761E+02 1.832467 1.668901 -0.923183 2.435757 0.997606 3.601781 10.207343 0.475928 1.306973 -0.702894 0.026983 -0.028225 -0.022483 0.045058 -0.006689 -0.012279 0.004560 -0.014566 -0.030440 -0.019085 0.000975 0.018110 1.924529 2.133370 -0.380132 -0.567302 1.752362 0.343355 1.887855 -0.000082 31 H 7.974377 -4.410630 13.444986 0.124915 1.021372 0.70542747E+01 0.66953827E+02 1.659652 1.541308 -0.841561 2.487491 0.999399 3.324840 9.083132 0.511005 1.262868 -0.712933 -0.007575 -0.035460 -0.002738 0.036363 0.001794 -0.012496 0.003852 -0.009108 -0.027788 -0.018565 0.008391 0.010174 1.704059 1.377863 0.207560 -0.103167 2.366860 -0.018529 1.367452 -0.000074 32 H 6.590414 -3.087318 14.721051 0.099632 1.166128 0.80532611E+01 0.79179797E+02 1.821295 1.649365 -1.033314 2.378614 0.997278 3.608106 10.103538 0.491780 1.266756 -0.710846 -0.024617 -0.013980 0.022364 0.036078 0.006321 -0.009042 0.003963 -0.002790 -0.015451 -0.014228 0.004390 0.009838 1.927060 2.125502 0.360130 -0.611410 1.777796 -0.345026 1.877883 0.000308 33 H 6.868865 -0.836521 14.782796 0.130495 1.012579 0.68827218E+01 0.64997205E+02 1.657940 1.527486 -0.900313 2.461788 0.999101 3.310698 9.054670 0.510207 1.271233 -0.710964 -0.020890 0.019855 0.022069 0.036299 -0.001373 -0.009830 0.005562 -0.019478 -0.017852 -0.016488 0.001391 0.015097 1.728057 1.861984 -0.388676 -0.440522 1.696266 0.301739 1.625920 -0.000143 34 H 8.569197 0.069643 13.583913 0.087835 1.155527 0.80647090E+01 0.78467948E+02 1.745748 1.603739 -0.822212 2.480213 0.999197 3.394112 9.126842 0.526371 1.195942 -0.728978 -0.001627 0.047568 0.001749 0.047628 -0.002481 -0.010447 0.006140 -0.020819 -0.026743 -0.018272 0.000737 0.017535 1.802360 1.458827 0.171130 -0.112349 2.566844 -0.048347 1.381408 0.000409 35 H 4.080796 2.049456 1.994708 0.117925 1.098952 0.80713736E+01 0.80712004E+02 1.856011 1.732125 -1.402111 2.213613 0.992946 3.922686 11.685769 0.439413 1.393934 -0.682785 -0.005759 0.034122 0.014399 0.037481 -0.008818 -0.003847 0.003860 -0.003027 0.002384 -0.009369 -0.001979 0.011348 1.934061 1.465383 -0.123121 -0.026702 2.482375 0.438800 1.854426 -0.000745 36 H 5.238443 15.948987 2.277707 0.120713 1.090851 0.81412039E+01 0.80631020E+02 1.782186 1.694105 -1.072687 2.376618 0.997104 3.552348 10.134469 0.467810 1.321976 -0.700085 0.013748 -0.029417 0.021713 0.039062 -0.004353 0.009332 -0.008321 -0.010343 0.005625 -0.012340 -0.003340 0.015680 1.816520 1.485428 -0.182085 0.081358 2.150274 -0.322944 1.813859 -0.000119 37 H 3.809453 9.426007 15.950807 0.116942 1.094082 0.82084837E+01 0.81629511E+02 1.784675 1.697990 -1.316073 2.256277 0.994392 3.727495 10.726379 0.467609 1.317160 -0.699311 -0.012622 -0.007216 -0.036005 0.038829 0.004342 0.005026 0.000089 -0.000064 0.027632 -0.009651 -0.001332 0.010982 1.818681 1.501047 -0.046305 0.243512 1.636046 0.200199 2.318950 -0.000125 38 H 2.497769 6.978678 4.088895 0.123766 1.147508 0.85093291E+01 0.84601480E+02 1.781958 1.682942 -1.309378 2.262634 0.995361 3.567022 9.958489 0.493570 1.248172 -0.715354 -0.000672 0.030440 -0.022722 0.037991 0.002508 -0.000490 -0.012080 -0.004702 -0.004032 -0.011593 -0.001855 0.013448 1.817609 1.463576 -0.074267 -0.150146 2.236026 -0.286621 1.753226 -0.000107 39 H 1.238220 5.066052 7.368244 0.129532 1.036854 0.73789518E+01 0.70861784E+02 1.679528 1.578695 -1.092374 2.371751 0.997613 3.366580 9.265802 0.503565 1.266582 -0.712068 -0.022724 -0.001233 0.034137 0.041028 -0.000324 -0.008735 -0.004521 0.008205 0.031509 -0.011037 -0.004731 0.015768 1.727926 1.604151 -0.036258 -0.422719 1.564093 0.006126 2.015534 -0.000073 40 H 3.565364 3.171985 4.762945 0.107132 1.134106 0.82662338E+01 0.82704635E+02 1.848347 1.715948 -1.485858 2.162418 0.993387 3.952154 11.569621 0.458302 1.335770 -0.693857 0.018468 -0.028305 -0.009284 0.035049 -0.001256 -0.001583 0.006682 -0.010907 0.004593 -0.006530 -0.003681 0.010211 1.924713 1.800887 -0.481360 -0.359035 2.210291 0.223890 1.762963 0.000308 41 H 8.040731 0.553371 3.809327 0.086782 1.145393 0.79909405E+01 0.78684524E+02 1.832412 1.668855 -0.923187 2.435768 0.997607 3.601669 10.206972 0.475931 1.306984 -0.702892 -0.026977 -0.028231 -0.022491 0.045062 0.006693 0.012278 0.004558 -0.014562 -0.030452 -0.019085 0.000974 0.018111 1.924469 2.133300 0.380114 0.567276 1.752307 0.343339 1.887799 -0.000078 42 H 9.799123 -0.437196 4.869284 0.124929 1.021332 0.70539650E+01 0.66950627E+02 1.659667 1.541321 -0.841655 2.487474 0.999399 3.324759 9.083103 0.510976 1.262944 -0.712917 0.007578 -0.035465 -0.002748 0.036369 -0.001791 0.012495 0.003849 -0.009108 -0.027780 -0.018562 0.008389 0.010173 1.704074 1.377872 -0.207562 0.103168 2.366886 -0.018529 1.367463 -0.000070 43 H 11.183086 0.886116 6.145348 0.099620 1.166227 0.80540915E+01 0.79190339E+02 1.821425 1.649471 -1.033337 2.378594 0.997277 3.608311 10.104404 0.491752 1.266788 -0.710838 0.024613 -0.013982 0.022361 0.036074 -0.006319 0.009043 0.003963 -0.002799 -0.015443 -0.014228 0.004393 0.009835 1.927207 2.125671 -0.360174 0.611482 1.777925 -0.345068 1.878025 0.000312 44 H 10.904635 3.136913 6.207093 0.130480 1.012597 0.68828735E+01 0.64998965E+02 1.657957 1.527501 -0.900297 2.461791 0.999100 3.310737 9.054786 0.510205 1.271231 -0.710965 0.020890 0.019855 0.022066 0.036298 0.001373 0.009832 0.005561 -0.019478 -0.017853 -0.016490 0.001393 0.015097 1.728074 1.862004 0.388681 0.440528 1.696285 0.301744 1.625934 -0.000140 45 H 9.204303 4.043077 5.008210 0.087828 1.155518 0.80646136E+01 0.78466733E+02 1.745735 1.603728 -0.822246 2.480201 0.999197 3.394094 9.126756 0.526375 1.195939 -0.728979 0.001631 0.047572 0.001744 0.047632 0.002482 0.010446 0.006139 -0.020822 -0.026745 -0.018272 0.000736 0.017536 1.802347 1.458816 -0.171131 0.112348 2.566825 -0.048347 1.381398 0.000412 46 H 10.005296 11.688110 6.580994 0.117940 1.098843 0.80703431E+01 0.80698935E+02 1.855880 1.732008 -1.402034 2.213664 0.992947 3.922404 11.684640 0.439431 1.393924 -0.682788 -0.005759 -0.034119 -0.014408 0.037482 0.008817 0.003851 0.003858 -0.003023 0.002385 -0.009368 -0.001979 0.011347 1.933922 1.465293 0.123110 0.026701 2.482182 0.438757 1.854290 -0.000740 47 H 11.162943 -2.211421 6.297996 0.120689 1.091090 0.81434995E+01 0.80659989E+02 1.782484 1.694372 -1.073028 2.376437 0.997100 3.552858 10.136541 0.467758 1.322019 -0.700075 0.013741 0.029410 -0.021716 0.039056 0.004348 -0.009329 -0.008319 -0.010345 0.005597 -0.012339 -0.003335 0.015674 1.816831 1.485646 0.182131 -0.081377 2.150676 -0.323023 1.814172 -0.000121 48 H 9.733954 -3.635309 9.776301 0.116935 1.094109 0.82087665E+01 0.81633088E+02 1.784706 1.698021 -1.316054 2.256278 0.994392 3.727592 10.726735 0.467604 1.317163 -0.699310 -0.012620 0.007215 0.036006 0.038830 -0.004337 -0.005027 0.000088 -0.000073 0.027633 -0.009647 -0.001335 0.010982 1.818711 1.501073 0.046310 -0.243515 1.636080 0.200196 2.318981 -0.000129 49 H 8.422269 6.758888 4.486808 0.123709 1.147699 0.85111680E+01 0.84624601E+02 1.782173 1.683137 -1.309486 2.262554 0.995359 3.567453 9.960080 0.493535 1.248191 -0.715349 -0.000670 -0.030436 0.022720 0.037986 -0.002506 0.000497 -0.012075 -0.004713 -0.004022 -0.011583 -0.001864 0.013447 1.817834 1.463743 0.074287 0.150183 2.236317 -0.286653 1.753443 -0.000107 50 H 7.162721 8.671514 1.207459 0.129515 1.036925 0.73795999E+01 0.70869698E+02 1.679614 1.578772 -1.092478 2.371691 0.997612 3.366748 9.266432 0.503548 1.266593 -0.712065 -0.022719 0.001238 -0.034137 0.041025 0.000326 0.008734 -0.004519 0.008205 0.031510 -0.011037 -0.004730 0.015766 1.728016 1.604228 0.036258 0.422746 1.564177 0.006121 2.015644 -0.000075 51 H 9.489864 10.565581 3.812757 0.107149 1.133932 0.82646623E+01 0.82684916E+02 1.848168 1.715795 -1.485770 2.162485 0.993389 3.951753 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0.80524629E+01 0.79169551E+02 1.821161 1.649256 -1.033278 2.378636 0.997278 3.607907 10.102646 0.491811 1.266714 -0.710856 0.024624 0.013978 -0.022362 0.036080 0.006323 -0.009040 0.003962 -0.002783 -0.015457 -0.014227 0.004385 0.009842 1.926911 2.125330 0.360087 -0.611337 1.777664 -0.344984 1.877738 0.000318 55 H 4.980135 10.600653 2.368609 0.130479 1.012632 0.68831656E+01 0.65002473E+02 1.657999 1.527535 -0.900423 2.461730 0.999100 3.310817 9.055084 0.510198 1.271233 -0.710964 0.020894 -0.019852 -0.022065 0.036298 -0.001374 -0.009828 0.005561 -0.019478 -0.017856 -0.016486 0.001390 0.015097 1.728122 1.862061 -0.388697 -0.440550 1.696325 0.301755 1.625980 -0.000136 56 H 3.279803 9.694489 3.567492 0.087818 1.155604 0.80653709E+01 0.78475920E+02 1.745812 1.603795 -0.822252 2.480179 0.999196 3.394254 9.127283 0.526368 1.195927 -0.728981 0.001627 -0.047563 -0.001746 0.047622 -0.002481 -0.010447 0.006139 -0.020816 -0.026747 -0.018272 0.000739 0.017534 1.802426 1.458879 0.171138 -0.112357 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29.287776 80.172834 0.652362 0.362908 -1.134574 0.046632 0.001909 0.005990 0.047054 0.002157 -0.001535 0.030919 0.000374 -0.200160 -0.075554 0.033271 0.042283 12.238241 14.287270 5.301379 3.463612 12.006246 1.911791 10.421208 0.070508 172 O 2.549905 1.834272 10.486369 -0.510587 27.240663 0.41515989E+03 0.93411554E+04 7.041364 6.199787 0.718277 2.295662 0.998259 26.308760 66.566068 0.784064 0.347192 -1.150336 0.005089 -0.003453 0.005624 0.008334 -0.047964 -0.053210 -0.027237 -0.059514 0.044509 -0.096056 0.045946 0.050110 7.530100 5.644289 1.189289 0.224649 6.921699 -1.996525 10.024312 0.035161 173 O 4.391239 4.577015 14.184212 -0.595201 37.550842 0.53884939E+03 0.12949557E+05 8.840965 7.120467 0.322993 2.143640 0.997385 28.033953 73.465436 0.722334 0.352842 -1.144939 -0.016702 -0.024899 0.044700 0.053824 -0.037347 -0.036799 -0.032242 -0.008662 -0.024196 -0.071373 0.029735 0.041639 10.204034 6.717696 1.083128 0.962917 16.879689 -2.673245 7.014715 0.049880 174 O 5.387740 3.535282 15.916504 -0.553603 36.309250 0.51191866E+03 0.12134617E+05 8.653086 6.946613 0.407221 2.189050 0.997313 27.129197 70.398209 0.730978 0.353490 -1.145458 -0.022217 0.000339 -0.011114 0.024844 -0.021077 0.001855 0.014811 0.117448 0.107991 -0.082270 0.037801 0.044469 10.041485 9.944180 2.781114 5.018386 8.235065 2.251028 11.945208 0.047163 175 O 4.579639 -1.612619 16.163484 -0.535631 39.817505 0.52679560E+03 0.12568312E+05 9.244199 7.065680 0.411630 2.208681 0.994276 26.694374 69.337359 0.722394 0.355383 -1.144721 -0.011597 0.027540 0.012856 0.032531 -0.053292 0.007333 0.036642 0.083627 0.051891 -0.088782 0.027140 0.061642 11.148463 11.871745 -3.267588 5.092666 9.441253 -4.577013 12.132390 0.047369 176 O 2.461037 -2.007974 15.537458 -0.589252 31.068646 0.47290710E+03 0.11014728E+05 7.696603 6.638705 0.529029 2.215276 0.997895 27.600075 71.518700 0.752465 0.349480 -1.146143 0.001648 0.066901 0.050810 0.084025 0.041107 -0.036190 0.044728 0.025411 0.019891 -0.083157 0.038727 0.044430 8.179506 9.045405 3.331093 0.733874 9.727635 -0.399008 5.765478 0.049073 177 O 3.356822 -4.578670 17.026200 -0.600249 37.020386 0.57947431E+03 0.14200248E+05 8.778211 7.433298 0.179831 2.089620 0.996531 28.652101 76.154421 0.699011 0.357569 -1.139607 -0.001405 -0.036771 0.050591 0.062559 0.012762 -0.044911 0.040440 -0.019698 -0.070706 -0.074444 0.024091 0.050353 9.664516 6.647015 0.651240 1.737024 14.051736 1.746985 8.294797 0.062155 178 O 2.724085 -6.037636 15.496294 -0.531665 28.361719 0.40561296E+03 0.90649771E+04 7.198925 6.082253 0.898695 2.356106 0.999072 26.165532 65.780307 0.801314 0.342018 -1.155738 0.013319 -0.042071 0.019281 0.048157 -0.001279 0.003999 0.005669 0.096147 0.092684 -0.063884 0.027963 0.035921 7.911183 6.549270 -0.643241 3.535856 6.832493 -0.387350 10.351786 0.040619 179 O 5.437506 1.568854 4.155785 -0.586935 40.054881 0.61559782E+03 0.15339607E+05 9.329286 7.754855 0.020851 2.044751 0.994606 28.738644 77.425752 0.670977 0.366338 -1.130928 -0.017062 -0.018320 -0.020365 0.032272 -0.012886 -0.011672 0.018537 -0.002318 -0.313197 -0.107199 0.039355 0.067844 10.324468 8.977871 3.702934 -0.253286 14.197130 0.740554 7.798403 0.044267 180 O 4.805954 -0.512518 4.634310 -0.570752 33.161927 0.44814344E+03 0.10274207E+05 8.058488 6.400752 0.673724 2.265398 0.998696 27.061808 69.036412 0.779289 0.342828 -1.154389 0.047571 -0.009084 -0.044993 0.066105 -0.022785 -0.051263 -0.049015 0.009616 -0.059728 -0.087404 0.031858 0.055546 9.366954 6.399487 1.645613 -3.150170 8.867929 -3.953643 12.833446 0.041046 181 O 5.571400 14.278457 0.348174 -0.571671 35.812679 0.55922161E+03 0.13559697E+05 8.569545 7.295562 0.315779 2.159783 0.994810 27.574886 72.503624 0.707742 0.356915 -1.142055 -0.033083 0.011470 -0.008618 0.036060 0.006563 0.007461 -0.049936 0.031874 -0.125310 -0.074407 0.035602 0.038805 9.551001 7.447814 -3.292502 0.193275 13.260735 -1.948620 7.944454 0.047370 182 O 4.776332 7.238918 15.587197 -0.559086 36.997327 0.55826047E+03 0.13590445E+05 8.864398 7.385322 0.009393 2.057501 0.994620 27.906915 74.591056 0.686714 0.366381 -1.129607 -0.014544 -0.009678 0.034009 0.038233 0.041245 -0.009133 -0.014015 0.076636 0.055241 -0.066521 0.013645 0.052876 9.955631 6.229173 -0.459751 0.684298 7.813621 2.819095 15.824100 0.052397 183 O 4.694574 4.169930 2.605298 -0.611350 46.413816 0.71786699E+03 0.18572542E+05 10.322994 8.334979 -0.214251 1.968234 0.993551 29.288630 80.175825 0.652353 0.362908 -1.134574 -0.046654 0.001927 0.005941 0.047070 -0.002156 0.001532 0.030923 0.000374 -0.200176 -0.075561 0.033274 0.042288 12.238546 14.287575 -5.301411 -3.463727 12.006514 1.911801 10.421550 0.070527 184 O 3.374595 5.807706 1.910667 -0.510497 27.237070 0.41509202E+03 0.93392303E+04 7.040695 6.199238 0.718291 2.295696 0.998258 26.307208 66.560349 0.784108 0.347187 -1.150341 -0.005077 -0.003460 0.005584 0.008302 0.047971 0.053215 -0.027238 -0.059510 0.044487 -0.096061 0.045942 0.050119 7.529348 5.643760 -1.189144 -0.224529 6.921095 -1.996381 10.023188 0.035156 185 O 1.533261 8.550449 5.608509 -0.595171 37.547794 0.53880046E+03 0.12948071E+05 8.840456 7.120122 0.323029 2.143671 0.997384 28.032868 73.461398 0.722355 0.352840 -1.144942 0.016691 -0.024874 0.044663 0.053778 0.037358 0.036808 -0.032253 -0.008659 -0.024154 -0.071393 0.029750 0.041642 10.203358 6.717301 -1.082889 -0.962863 16.878386 -2.673157 7.014386 0.049874 186 O 0.536760 7.508716 7.340801 -0.553677 36.311354 0.51195463E+03 0.12135688E+05 8.653412 6.946855 0.407246 2.189040 0.997313 27.130129 70.401347 0.730966 0.353489 -1.145458 0.022233 0.000333 -0.011150 0.024874 0.021074 -0.001855 0.014817 0.117432 0.107973 -0.082260 0.037797 0.044463 10.041890 9.944582 -2.781328 -5.018576 8.235488 2.251206 11.945599 0.047205 187 O 1.344862 2.360815 7.587782 -0.535588 39.817418 0.52679234E+03 0.12568236E+05 9.244281 7.065726 0.411425 2.208627 0.994274 26.694029 69.336868 0.722380 0.355390 -1.144714 0.011568 0.027570 0.012860 0.032547 0.053295 -0.007319 0.036646 0.083647 0.051894 -0.088788 0.027133 0.061656 11.148571 11.871951 3.267590 -5.092752 9.441279 -4.577022 12.132484 0.047380 188 O 3.463463 1.965460 6.961755 -0.589268 31.074932 0.47302458E+03 0.11018231E+05 7.697930 6.639772 0.528591 2.215115 0.997893 27.601980 71.527863 0.752357 0.349505 -1.146113 -0.001628 0.066976 0.050837 0.084100 -0.041076 0.036186 0.044729 0.025397 0.019910 -0.083134 0.038702 0.044433 8.180971 9.046914 -3.331750 -0.734087 9.729553 -0.399118 5.766446 0.049155 189 O 9.281322 10.369368 8.700908 -0.600227 37.023797 0.57953570E+03 0.14202179E+05 8.778888 7.433800 0.179591 2.089531 0.996531 28.653108 76.159125 0.698970 0.357580 -1.139594 -0.001395 0.036793 -0.050656 0.062624 -0.012758 0.044925 0.040442 -0.019700 -0.070646 -0.074447 0.024082 0.050365 9.665334 6.647491 -0.651302 -1.737217 14.053021 1.747193 8.295490 0.062209 190 O 8.648585 11.828334 10.230813 -0.531647 28.364730 0.40566291E+03 0.90664059E+04 7.199567 6.082732 0.898392 2.355998 0.999071 26.166462 65.784568 0.801259 0.342029 -1.155723 0.013343 0.042128 -0.019279 0.048213 0.001278 -0.003995 0.005678 0.096125 0.092669 -0.063871 0.027961 0.035910 7.911952 6.549854 0.643378 -3.536280 6.833219 -0.387500 10.352782 0.040657 191 O 11.362006 12.168712 4.419917 -0.586920 40.048972 0.61548940E+03 0.15336154E+05 9.328198 7.754040 0.021128 2.044872 0.994604 28.736672 77.417303 0.671032 0.366325 -1.130943 -0.017097 0.018346 0.020272 0.032247 0.012847 0.011687 0.018516 -0.002323 -0.313086 -0.107161 0.039374 0.067787 10.323189 8.976773 -3.702310 0.253184 14.195281 0.740608 7.797514 0.044257 192 O 10.730454 14.250084 3.941393 -0.570806 33.154061 0.44802522E+03 0.10270719E+05 8.056807 6.399587 0.674450 2.265634 0.998700 27.060123 69.027304 0.779426 0.342794 -1.154429 0.047486 0.008956 0.044828 0.065914 0.022757 0.051237 -0.049059 0.009660 -0.059547 -0.087389 0.031813 0.055576 9.364819 6.398148 -1.645155 3.149192 8.866092 -3.952615 12.830217 0.040927 193 O 11.495900 -0.540891 8.227529 -0.571747 35.816861 0.55929986E+03 0.13562109E+05 8.570299 7.296140 0.315681 2.159729 0.994809 27.576447 72.509805 0.707702 0.356922 -1.142046 -0.033136 -0.011498 0.008617 0.036117 -0.006562 -0.007434 -0.049917 0.031871 -0.125299 -0.074384 0.035575 0.038808 9.551922 7.448482 3.292925 -0.193239 13.262165 -1.948741 7.945118 0.047389 194 O 10.700832 -1.448220 10.139911 -0.559084 36.998353 0.55827725E+03 0.13590973E+05 8.864621 7.385471 0.009299 2.057468 0.994620 27.907152 74.592322 0.686701 0.366385 -1.129603 -0.014560 0.009653 -0.033996 0.038221 -0.041247 0.009132 -0.014024 0.076628 0.055242 -0.066522 0.013645 0.052877 9.955902 6.229292 0.459787 -0.684314 7.813842 2.819232 15.824574 0.052378 195 O 10.619074 9.567636 5.970404 -0.611321 46.411321 0.71781144E+03 0.18570739E+05 10.322642 8.334650 -0.214237 1.968262 0.993549 29.287524 80.171922 0.652366 0.362907 -1.134575 -0.046632 -0.001900 -0.006014 0.047056 0.002157 -0.001535 0.030913 0.000378 -0.200150 -0.075549 0.033271 0.042277 12.238182 14.287229 5.301399 3.463607 12.006167 1.911793 10.421152 0.070528 196 O 9.299095 7.929860 6.665036 -0.510651 27.242563 0.41519539E+03 0.93421693E+04 7.041754 6.200101 0.718174 2.295617 0.998258 26.309471 66.568994 0.784033 0.347197 -1.150329 -0.005099 0.003454 -0.005636 0.008348 -0.047966 -0.053205 -0.027235 -0.059514 0.044523 -0.096053 0.045944 0.050109 7.530551 5.644598 1.189361 0.224729 6.922045 -1.996638 10.025010 0.035191 197 O 7.457761 5.187117 2.967193 -0.595239 37.551089 0.53885405E+03 0.12949678E+05 8.840955 7.120449 0.323052 2.143649 0.997385 28.034316 73.466050 0.722343 0.352838 -1.144945 0.016739 0.024940 -0.044684 0.053841 -0.037343 -0.036794 -0.032236 -0.008639 -0.024159 -0.071362 0.029735 0.041628 10.204045 6.717672 1.083180 0.962904 16.879778 -2.673202 7.014687 0.049919 198 O 6.461260 6.228850 1.234901 -0.553642 36.310220 0.51193361E+03 0.12135059E+05 8.653231 6.946702 0.407244 2.189052 0.997313 27.129578 70.399432 0.730976 0.353488 -1.145459 0.022233 -0.000311 0.011119 0.024861 -0.021073 0.001852 0.014808 0.117436 0.107965 -0.082258 0.037791 0.044467 10.041695 9.944354 2.781264 5.018503 8.235317 2.251196 11.945413 0.047180 199 O 7.269361 11.376751 0.987921 -0.535724 39.820003 0.52683479E+03 0.12569471E+05 9.244519 7.065893 0.411829 2.208718 0.994278 26.695448 69.340594 0.722391 0.355378 -1.144726 0.011642 -0.027516 -0.012836 0.032518 -0.053290 0.007336 0.036629 0.083603 0.051903 -0.088768 0.027140 0.061629 11.148895 11.872060 -3.267727 5.092838 9.441692 -4.577319 12.132935 0.047387 200 O 9.387963 11.772106 1.613947 -0.589284 31.067050 0.47287557E+03 0.11013796E+05 7.696302 6.638447 0.529340 2.215389 0.997896 27.599230 71.515557 0.752486 0.349476 -1.146147 -0.001662 -0.066810 -0.050784 0.083937 0.041153 -0.036178 0.044722 0.025405 0.019889 -0.083177 0.038769 0.044408 8.179188 9.045076 3.330976 0.733815 9.727230 -0.398995 5.765259 0.049003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 59.954795 The total net atomic charge of the unit cell is 0.000006 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= 205490 The rms potential error without charges in kcal/mol is= 5.85211 The rms potential error with partial charges in kcal/mol is= 0.96673 The RRMSE value at monopole order= 0.16519 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.97088 The RRMSE value at monopole order with cloud penetration is= 0.16590 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.53546 The RRMSE value at dipole order= 0.09150 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.52709 The RRMSE value at dipole order with cloud penetration= 0.09007 ****************************************************** 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.