228 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.858000 0.000000 0.000000 }, { -3.399039 12.096518 0.000000 }, { 0.000000 0.000000 29.618000 }] Co 7.297923 7.776972 27.913780 0.762900 Co 4.090038 4.319546 13.104780 0.762717 Co -0.838962 4.319546 1.704220 0.762238 Co 2.368923 7.776972 16.513220 0.762983 H 5.455180 1.537467 5.920638 0.427418 H 0.397200 8.693767 1.454244 0.113088 H 4.416370 8.476030 1.611219 0.112901 H 2.469359 7.497422 27.820187 0.124551 H 4.245794 8.549819 3.678556 0.115604 H 4.169256 9.180048 5.923600 0.107580 H 0.482874 10.707838 5.378629 0.110969 H 0.555708 10.087286 3.136546 0.117711 H 2.949803 8.338130 7.810267 0.134562 H -0.287790 11.913861 11.100826 0.131661 H 2.755588 1.728592 12.365515 0.099563 H 5.919161 3.471701 10.801685 0.103689 H 6.244741 1.685045 9.380021 0.131730 H 1.835651 8.640543 12.069335 0.126999 H 2.469718 6.826065 13.354756 0.096671 H 5.063027 5.701089 10.668404 0.092799 H 4.446090 7.405488 9.249701 0.125554 H 5.932781 10.559051 20.729638 0.427475 H 1.132761 3.402751 16.263244 0.113014 H 6.971591 3.620488 16.420219 0.112826 H -0.939398 4.599096 13.011187 0.124569 H 7.142167 3.546699 18.487556 0.115586 H 7.218705 2.916470 20.732600 0.107550 H 1.047087 1.388680 20.187629 0.110940 H 0.974253 2.009232 17.945546 0.117736 H 8.438158 3.758388 22.619267 0.134575 H 1.817751 0.182657 25.909826 0.131718 H -1.225627 10.367926 27.174515 0.099691 H 5.468800 8.624817 25.610685 0.103740 H 5.143220 10.411473 24.189021 0.131740 H -0.305690 3.455975 26.878335 0.127053 H -0.939757 5.270453 28.163756 0.096769 H 6.324934 6.395429 25.477404 0.092813 H 6.941871 4.691030 24.058701 0.125547 H 1.003781 10.559051 23.697362 0.427449 H 6.061761 3.402751 28.163756 0.112966 H 2.042591 3.620488 28.006781 0.112778 H 3.989602 4.599096 1.797813 0.124539 H 2.213167 3.546699 25.939444 0.115588 H 2.289705 2.916470 23.694400 0.107521 H 5.976087 1.388680 24.239371 0.110908 H 5.903253 2.009232 26.481454 0.117720 H 3.509158 3.758388 21.807733 0.134538 H 6.746751 0.182657 18.517174 0.131690 H 3.703373 10.367926 17.252485 0.099624 H 0.539800 8.624817 18.816315 0.103682 H 0.214220 10.411473 20.237979 0.131710 H 4.623310 3.455975 17.548665 0.127031 H 3.989243 5.270453 16.263244 0.096731 H 1.395934 6.395429 18.949596 0.092764 H 2.012871 4.691030 20.368299 0.125506 H 0.526180 1.537467 8.888362 0.427371 H 5.326200 8.693767 13.354756 0.113041 H -0.512630 8.476030 13.197781 0.112856 H 7.398359 7.497422 16.606813 0.124486 H -0.683206 8.549819 11.130444 0.115545 H -0.759744 9.180048 8.885400 0.107550 H 5.411874 10.707838 9.430371 0.110934 H 5.484708 10.087286 11.672454 0.117639 H -1.979197 8.338130 6.998733 0.134520 H 4.641210 11.913861 3.708174 0.131595 H 7.684588 1.728592 2.443485 0.099494 H 0.990161 3.471701 4.007315 0.103643 H 1.315741 1.685045 5.428979 0.131654 H 6.764651 8.640543 2.739665 0.126953 H 7.398718 6.826065 1.454244 0.096630 H 0.134027 5.701089 4.140596 0.092769 H -0.482910 7.405488 5.559299 0.125493 C 0.010344 8.035717 28.510287 0.567915 C 1.274651 8.086522 29.324782 -0.009207 C 1.235772 8.519578 1.045515 -0.152901 C 2.394431 8.693767 1.771156 0.068271 C 3.599752 8.375629 1.137331 -0.154338 C 3.628703 7.914752 29.443254 -0.014140 C 2.451519 7.788948 28.723536 -0.118084 C 4.933829 7.676450 28.765002 0.574465 C 2.381525 9.195773 3.172088 0.083168 C 3.464744 8.968358 4.019163 -0.134196 C 3.418488 9.346979 5.366782 -0.142488 C 2.295846 9.960273 5.899906 0.055885 C 1.244921 10.248170 5.043945 -0.150845 C 1.288832 9.874388 3.702250 -0.132405 C 2.220794 10.185268 7.368958 0.109359 C 2.618286 9.142548 8.192339 -0.245761 C 2.534938 9.270771 9.560690 0.211065 C 1.715548 11.400968 9.382982 0.194541 C 1.769902 11.351372 7.985013 -0.161107 C 4.746739 0.445152 7.164594 0.611452 C 4.780462 0.528618 10.120471 0.100486 C 3.697102 0.560069 11.020858 -0.166670 C 3.505033 1.703190 11.782040 0.097788 C 5.332015 2.726555 10.854997 0.091480 C 5.549445 1.647546 10.025693 -0.176611 C 2.977605 8.176037 10.469963 0.080052 C 2.462232 8.013943 11.725766 -0.160871 C 2.858092 6.934934 12.495834 0.130573 C 4.352788 6.278093 10.926080 0.092527 C 4.003191 7.294200 10.084929 -0.191802 C 1.519617 4.060801 13.701287 0.567873 C 0.255310 4.009996 14.515782 -0.009216 C 0.294189 3.576940 15.854515 -0.153015 C -0.864470 3.402751 16.580156 0.068159 C 7.788209 3.720889 15.946331 -0.154450 C 7.759258 4.181766 14.634254 -0.014127 C -0.921558 4.307570 13.914536 -0.118044 C 6.454132 4.420068 13.956002 0.574428 C -0.851564 2.900745 17.981088 0.083230 C 7.923217 3.128160 18.828163 -0.134260 C 7.969473 2.749539 20.175782 -0.142549 C 9.092115 2.136245 20.708906 0.055847 C 0.285040 1.848348 19.852945 -0.150914 C 0.241129 2.222130 18.511250 -0.132459 C 9.167167 1.911250 22.177958 0.109373 C 8.769675 2.953970 23.001339 -0.245771 C 8.853023 2.825747 24.369690 0.211128 C -0.185587 0.695550 24.191982 0.194546 C -0.239941 0.745146 22.794013 -0.161135 C -3.216778 11.651366 21.973594 0.611502 C -3.250501 11.567900 24.929471 0.100482 C -2.167141 11.536449 25.829858 -0.166594 C -1.975072 10.393328 26.591040 0.097884 C 6.055946 9.369963 25.663997 0.091548 C 5.838516 10.448972 24.834693 -0.176618 C 8.410356 3.920481 25.278963 0.080011 C -0.932271 4.082575 26.534766 -0.160759 C -1.328131 5.161584 27.304834 0.130728 C 7.035173 5.818425 25.735080 0.092524 C 7.384770 4.802318 24.893929 -0.191841 C 6.448617 4.060801 1.107713 0.567835 C 5.184310 4.009996 0.293218 -0.009225 C 5.223189 3.576940 28.572485 -0.153082 C 4.064530 3.402751 27.846844 0.068074 C 2.859209 3.720889 28.480669 -0.154533 C 2.830258 4.181766 0.174746 -0.014127 C 4.007442 4.307570 0.894464 -0.118071 C 1.525132 4.420068 0.852998 0.574370 C 4.077436 2.900745 26.445912 0.083276 C 2.994217 3.128160 25.598837 -0.134288 C 3.040473 2.749539 24.251218 -0.142600 C 4.163115 2.136245 23.718094 0.055789 C 5.214040 1.848348 24.574055 -0.150957 C 5.170129 2.222130 25.915750 -0.132479 C 4.238167 1.911250 22.249042 0.109374 C 3.840675 2.953970 21.425661 -0.245774 C 3.924023 2.825747 20.057310 0.211079 C 4.743413 0.695550 20.235018 0.194520 C 4.689059 0.745146 21.632987 -0.161138 C 1.712222 11.651366 22.453406 0.611505 C 1.678499 11.567900 19.497529 0.100503 C 2.761859 11.536449 18.597142 -0.166649 C 2.953928 10.393328 17.835960 0.097855 C 1.126946 9.369963 18.763003 0.091527 C 0.909516 10.448972 19.592307 -0.176631 C 3.481356 3.920481 19.148037 0.080029 C 3.996729 4.082575 17.892234 -0.160829 C 3.600869 5.161584 17.122166 0.130665 C 2.106173 5.818425 18.691920 0.092517 C 2.455770 4.802318 19.533071 -0.191836 C 4.939344 8.035717 15.916713 0.567902 C 6.203651 8.086522 15.102218 -0.009261 C 6.164772 8.519578 13.763485 -0.152989 C 7.323431 8.693767 13.037844 0.068247 C -1.329248 8.375629 13.671669 -0.154415 C -1.300297 7.914752 14.983746 -0.014194 C 7.380519 7.788948 15.703464 -0.118127 C 0.004829 7.676450 15.661998 0.574450 C -2.547475 9.195773 11.636912 0.083092 C -1.464256 8.968358 10.789837 -0.134287 C -1.510512 9.346979 9.442218 -0.142540 C -2.633154 9.960273 8.909094 0.055912 C 6.173921 10.248170 9.765055 -0.150916 C 6.217832 9.874388 11.106750 -0.132489 C -2.708206 10.185268 7.440042 0.109286 C -2.310714 9.142548 6.616661 -0.245848 C -2.394062 9.270771 5.248310 0.211076 C -3.213452 11.400968 5.426018 0.194573 C -3.159098 11.351372 6.823987 -0.161190 C 9.675739 0.445152 7.644406 0.611508 C -0.148538 0.528618 4.688529 0.100373 C 8.626102 0.560069 3.788142 -0.166782 C 8.434033 1.703190 3.026960 0.097722 C 0.403015 2.726555 3.954003 0.091406 C 0.620445 1.647546 4.783307 -0.176707 C -1.951395 8.176037 4.339037 0.079965 C 7.391232 8.013943 3.083234 -0.160947 C 7.787092 6.934934 2.313166 0.130515 C -0.576212 6.278093 3.882920 0.092477 C -0.925809 7.294200 4.724071 -0.191899 N 2.065892 10.375183 10.156308 -0.333604 N 4.304133 2.764054 11.750942 -0.231099 N 3.747298 6.054307 12.092733 -0.221196 N 9.322069 1.721335 24.965308 -0.333458 N 7.083828 9.332464 26.559942 -0.231056 N 7.640663 6.042211 26.901733 -0.221123 N 4.393069 1.721335 19.461692 -0.333558 N 2.154828 9.332464 17.867058 -0.231089 N 2.711663 6.042211 17.525267 -0.221181 N -2.863108 10.375183 4.652692 -0.333609 N -0.624867 2.764054 3.058059 -0.231032 N -1.181702 6.054307 2.716267 -0.221122 O -1.055272 8.032088 29.136115 -0.527911 O 0.099235 7.982492 27.262184 -0.589414 O 5.970590 7.884510 29.404750 -0.521393 O 4.978693 7.341377 27.566954 -0.573189 O 3.564057 0.731839 7.079887 -0.487009 O 5.754819 1.085058 6.563349 -0.507403 O 2.585233 4.064430 14.327115 -0.528109 O 1.430726 4.114026 12.453184 -0.589305 O 5.417371 4.212008 14.595750 -0.521595 O 6.409268 4.755141 12.757954 -0.573111 O -2.034096 11.364679 21.888887 -0.487012 O 5.633142 11.011460 21.372349 -0.507422 O 7.514233 4.064430 0.481885 -0.528194 O 6.359726 4.114026 2.355816 -0.589411 O 0.488371 4.212008 0.213250 -0.521741 O 1.480268 4.755141 2.051047 -0.573247 O 2.894904 11.364679 22.538113 -0.487084 O 0.704142 11.011460 23.054651 -0.507462 O 3.873728 8.032088 15.290885 -0.528026 O 5.028235 7.982492 17.164816 -0.589445 O 1.041590 7.884510 15.022250 -0.521496 O 0.049693 7.341377 16.860046 -0.573205 O 8.493057 0.731839 7.729113 -0.487107 O 0.825819 1.085058 8.245651 -0.507448 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 Co 7.297923 7.776972 27.913780 0.762900 120.903727 0.26253959E+04 0.89557165E+05 18.265100 15.290264 0.716289 2.062444 0.996312 49.485461 133.111024 0.537693 0.333938 -1.214996 0.012083 0.012678 0.111025 0.112398 0.008458 0.001189 0.000192 0.104883 0.055954 -0.062445 0.018594 0.043851 22.262553 27.331657 -1.596640 -1.441388 22.250759 -1.903598 17.205243 2.795042 2 Co 4.090038 4.319546 13.104780 0.762717 120.923264 0.26258818E+04 0.89578827E+05 18.267670 15.292175 0.715874 2.062280 0.996314 49.488914 133.128683 0.537627 0.333960 -1.214963 -0.012088 -0.012757 0.110978 0.112361 0.008475 -0.001149 -0.000266 0.105139 0.055999 -0.062582 0.018613 0.043969 22.265995 27.335651 -1.597035 1.441872 22.254437 1.904017 17.207898 2.795515 3 Co -0.838962 4.319546 1.704220 0.762238 120.961643 0.26268808E+04 0.89623527E+05 18.273066 15.296355 0.715269 2.062004 0.996319 49.495567 133.164636 0.537474 0.334016 -1.214885 -0.012087 -0.012789 -0.110993 0.112379 0.008524 0.001231 0.000325 0.105397 0.055962 -0.062711 0.018593 0.044118 22.273136 27.345503 -1.597597 -1.442606 22.261171 -1.904697 17.212734 2.794935 4 Co 2.368923 7.776972 16.513220 0.762983 120.901487 0.26253034E+04 0.89552927E+05 18.264584 15.289733 0.716453 2.062497 0.996312 49.485111 133.107862 0.537718 0.333927 -1.215010 0.012096 0.012726 -0.111009 0.112389 0.008466 -0.001171 -0.000239 0.104983 0.056031 -0.062508 0.018621 0.043887 22.262083 27.331180 -1.596665 1.441511 22.250176 1.903401 17.204893 2.796165 5 H 5.455180 1.537467 5.920638 0.427418 0.471707 0.28522813E+01 0.21905059E+02 1.071142 1.046572 -1.255817 2.486911 0.999826 1.987738 5.123434 0.553830 1.440050 -0.679908 -0.001179 0.018016 -0.026937 0.032428 0.003802 0.002451 -0.014209 -0.002712 0.022784 -0.014645 -0.003003 0.017648 1.072718 0.946572 -0.015822 0.019133 1.086912 -0.224450 1.184671 -0.000040 6 H 0.397200 8.693767 1.454244 0.113088 1.177703 0.89709404E+01 0.91070087E+02 1.864342 1.766650 -1.314603 2.251024 0.993584 3.802467 10.998252 0.462460 1.304650 -0.702096 -0.032569 0.004406 0.015606 0.036382 -0.005555 -0.005663 0.002545 0.010408 0.005041 -0.008453 -0.002483 0.010936 1.910866 2.325137 -0.042909 -0.297371 1.488451 0.176493 1.919010 0.000061 7 H 4.416370 8.476030 1.611219 0.112901 1.104156 0.81157023E+01 0.80325827E+02 1.783586 1.677399 -1.246260 2.280797 0.995265 3.710945 10.587938 0.475991 1.300104 -0.702921 0.032231 0.002559 0.016910 0.036488 0.001865 0.007110 0.003223 0.009378 -0.001200 -0.006841 -0.003751 0.010592 1.830978 2.212901 0.043212 0.286078 1.384015 0.164257 1.896017 0.000232 8 H 2.469359 7.497422 27.820187 0.124551 1.292518 0.10248953E+02 0.10664262E+03 1.927228 1.846795 -1.399703 2.215594 0.993899 3.710516 10.563559 0.471700 1.247927 -0.716093 -0.000518 -0.013297 -0.037810 0.040083 0.002949 -0.000897 0.009455 -0.005823 0.033189 -0.011027 -0.004877 0.015904 1.944344 1.864769 -0.031356 -0.046247 1.624740 0.270308 2.343522 0.000267 9 H 4.245794 8.549819 3.678556 0.115604 1.133694 0.82691715E+01 0.82042130E+02 1.810394 1.691357 -1.051980 2.380048 0.996615 3.588478 10.174952 0.475873 1.297298 -0.704902 0.030383 -0.018224 -0.012497 0.037569 -0.009853 0.001748 0.005139 0.011337 0.007962 -0.014365 0.004147 0.010218 1.865819 2.182816 -0.324046 -0.307655 1.556426 0.278577 1.858216 -0.000023 10 H 4.169256 9.180048 5.923600 0.107580 1.187506 0.89381941E+01 0.90507007E+02 1.870634 1.761385 -1.169483 2.318992 0.994582 3.721981 10.694636 0.464712 1.301638 -0.703648 0.031611 -0.005365 0.019650 0.037605 -0.009547 0.003658 0.004703 0.016230 0.013274 -0.016368 0.005683 0.010685 1.920280 2.258434 -0.057643 0.415526 1.435694 -0.031241 2.066713 -0.000024 11 H 0.482874 10.707838 5.378629 0.110969 1.081080 0.80707136E+01 0.80185692E+02 1.798698 1.705244 -1.168246 2.320351 0.994949 3.755151 10.918487 0.456277 1.351115 -0.692577 -0.034520 0.019855 0.009578 0.040958 -0.014279 0.001875 0.000607 0.018812 0.015794 -0.019812 0.005147 0.014665 1.839709 2.139675 -0.328967 -0.272139 1.646576 0.275928 1.732877 -0.000014 12 H 0.555708 10.087286 3.136546 0.117711 1.189291 0.90719706E+01 0.91193185E+02 1.809723 1.728909 -0.915594 2.445147 0.998346 3.435385 9.487517 0.493142 1.235588 -0.720766 -0.031069 0.011860 -0.023848 0.040923 -0.012793 0.006697 0.000671 0.012765 0.015494 -0.017646 0.002810 0.014836 1.831661 2.021661 -0.112707 0.374935 1.495281 0.030733 1.978042 -0.000057 13 H 2.949803 8.338130 7.810267 0.134562 1.164806 0.90222792E+01 0.90511619E+02 1.771701 1.713826 -1.203200 2.314289 0.996093 3.448366 9.494050 0.500115 1.220811 -0.723398 0.010008 -0.030423 -0.014009 0.034957 -0.005108 0.000039 0.005656 -0.020438 -0.005351 -0.010765 -0.003447 0.014213 1.777284 1.522728 -0.248380 -0.055871 1.950689 0.127720 1.858435 -0.000026 14 H -0.287790 11.913861 11.100826 0.131661 1.061080 0.77129518E+01 0.75449248E+02 1.750749 1.648451 -1.104575 2.364345 0.996543 3.552831 10.110293 0.473924 1.321182 -0.699405 -0.024141 -0.027720 0.004133 0.036990 0.007132 -0.012078 0.004576 0.001977 -0.007156 -0.016380 0.003533 0.012847 1.791206 1.800304 0.509511 -0.049209 2.159189 0.062645 1.414125 0.000251 15 H 2.755588 1.728592 12.365515 0.099563 1.257464 0.92649773E+01 0.93117345E+02 1.838273 1.713152 -1.022865 2.388967 0.997184 3.441150 9.335422 0.513028 1.187897 -0.731861 -0.042281 -0.002030 0.029116 0.051377 0.011496 -0.015756 0.001568 0.008433 -0.007986 -0.019462 -0.001309 0.020771 1.886886 2.114168 -0.138317 -0.606542 1.634091 0.246275 1.912399 0.000346 16 H 5.919161 3.471701 10.801685 0.103689 1.255545 0.89771786E+01 0.89458931E+02 1.828061 1.677819 -1.036918 2.380364 0.997372 3.431786 9.251176 0.522686 1.175931 -0.734182 0.037651 0.036714 -0.004830 0.052810 0.011964 -0.016392 -0.001806 0.001137 -0.025017 -0.020740 -0.001671 0.022411 1.913732 1.751846 0.482025 0.053174 2.466246 0.227052 1.523104 0.000175 17 H 6.244741 1.685045 9.380021 0.131730 1.143445 0.85016201E+01 0.84572789E+02 1.789912 1.692283 -1.254866 2.295231 0.994526 3.515709 9.843505 0.487418 1.263210 -0.712649 0.026614 0.003011 -0.025454 0.036950 0.007161 -0.010113 0.003677 -0.013698 -0.008292 -0.016775 0.005442 0.011333 1.817043 1.946525 -0.033896 -0.504459 1.563263 0.165312 1.941340 0.000223 18 H 1.835651 8.640543 12.069335 0.126999 1.257157 0.94890616E+01 0.97369353E+02 1.929323 1.805259 -1.330144 2.251120 0.993607 3.713814 10.683691 0.463468 1.287915 -0.706697 -0.021450 0.023738 0.019235 0.037331 -0.010178 -0.006285 0.008043 0.009807 0.019675 -0.015250 -0.001844 0.017094 1.975478 2.183245 -0.480184 -0.251930 1.964878 0.035259 1.778311 0.000259 19 H 2.469718 6.826065 13.354756 0.096671 1.069898 0.74732875E+01 0.73357085E+02 1.827800 1.668656 -1.319355 2.244937 0.993391 3.935849 11.642802 0.446604 1.397183 -0.681919 -0.019561 -0.002168 0.043957 0.048162 -0.003503 -0.006994 -0.005481 -0.005462 0.020623 -0.011949 0.000773 0.011176 1.929684 1.722221 0.054084 -0.456027 1.568069 -0.197192 2.498761 0.000561 20 H 5.063027 5.701089 10.668404 0.092799 1.296383 0.94482379E+01 0.95732413E+02 1.894611 1.741929 -1.021879 2.382400 0.997047 3.559706 9.798584 0.501945 1.204319 -0.727013 0.042676 -0.022976 -0.013289 0.050257 -0.012015 -0.015552 -0.002329 0.011457 0.002762 -0.020086 -0.001026 0.021112 1.976517 2.040966 -0.626056 -0.109062 2.308956 0.053046 1.579629 0.000393 21 H 4.446090 7.405488 9.249701 0.125554 1.145234 0.84709992E+01 0.83332721E+02 1.730134 1.644020 -0.971178 2.419096 0.998249 3.323087 8.947429 0.520372 1.196495 -0.729833 0.020330 0.003490 -0.030882 0.037137 -0.011768 -0.011852 -0.004209 0.006783 0.018516 -0.019849 0.003502 0.016347 1.758015 1.600084 0.025657 -0.277195 1.530089 -0.265357 2.143873 0.000240 22 H 5.932781 10.559051 20.729638 0.427475 0.471704 0.28522498E+01 0.21904611E+02 1.071084 1.046521 -1.255762 2.486919 0.999826 1.987759 5.123352 0.553884 1.439923 -0.679927 0.001179 -0.018014 -0.026934 0.032424 0.003802 -0.002451 0.014209 -0.002717 0.022783 -0.014644 -0.003004 0.017648 1.072660 0.946529 -0.015817 -0.019128 1.086853 0.224421 1.184597 0.000002 23 H 1.132761 3.402751 16.263244 0.113014 1.177978 0.89735157E+01 0.91102092E+02 1.864558 1.766843 -1.314735 2.250903 0.993584 3.802996 10.999869 0.462462 1.304562 -0.702113 0.032564 -0.004419 0.015587 0.036372 -0.005553 0.005666 -0.002544 0.010411 0.005057 -0.008456 -0.002482 0.010938 1.911094 2.325436 -0.042909 0.297400 1.488603 -0.176523 1.919244 0.000094 24 H 6.971591 3.620488 16.420219 0.112826 1.104490 0.81187377E+01 0.80362807E+02 1.783869 1.677651 -1.246578 2.280586 0.995262 3.711616 10.590062 0.475985 1.300008 -0.702939 -0.032227 -0.002560 0.016896 0.036478 0.001865 -0.007112 -0.003223 0.009384 -0.001168 -0.006841 -0.003754 0.010595 1.831277 2.213285 0.043214 -0.286118 1.384206 -0.164300 1.896340 0.000258 25 H -0.939398 4.599096 13.011187 0.124569 1.292141 0.10245063E+02 0.10659164E+03 1.926859 1.846455 -1.399584 2.215699 0.993902 3.709764 10.560772 0.471741 1.247941 -0.716094 0.000515 0.013281 -0.037828 0.040095 0.002953 0.000901 -0.009452 -0.005851 0.033208 -0.011037 -0.004872 0.015909 1.943967 1.864381 -0.031344 0.046232 1.624461 -0.270238 2.343058 0.000294 26 H 7.142167 3.546699 18.487556 0.115586 1.133748 0.82696772E+01 0.82048404E+02 1.810449 1.691407 -1.052116 2.379980 0.996613 3.588604 10.175388 0.475867 1.297295 -0.704903 -0.030374 0.018228 -0.012507 0.037567 -0.009854 -0.001748 -0.005138 0.011337 0.007959 -0.014364 0.004145 0.010219 1.865877 2.182869 -0.324052 0.307664 1.556466 -0.278591 1.858296 0.000004 27 H 7.218705 2.916470 20.732600 0.107550 1.187619 0.89392574E+01 0.90520446E+02 1.870747 1.761484 -1.169573 2.318933 0.994581 3.722218 10.695467 0.464701 1.301629 -0.703650 -0.031607 0.005370 0.019651 0.037603 -0.009548 -0.003658 -0.004705 0.016234 0.013277 -0.016371 0.005685 0.010686 1.920401 2.258579 -0.057646 -0.415563 1.435767 0.031240 2.066856 -0.000009 28 H 1.047087 1.388680 20.187629 0.110940 1.081257 0.80723790E+01 0.80206435E+02 1.798886 1.705411 -1.168396 2.320251 0.994947 3.755572 10.920023 0.456258 1.351102 -0.692578 0.034515 -0.019851 0.009579 0.040953 -0.014280 -0.001876 -0.000610 0.018814 0.015807 -0.019816 0.005152 0.014664 1.839908 2.139915 -0.329017 0.272181 1.646740 -0.275975 1.733068 0.000005 29 H 0.974253 2.009232 17.945546 0.117736 1.189244 0.90715205E+01 0.91187411E+02 1.809657 1.728851 -0.915626 2.445134 0.998346 3.435334 9.487271 0.493157 1.235567 -0.720770 0.031060 -0.011855 -0.023862 0.040922 -0.012793 -0.006697 -0.000667 0.012768 0.015506 -0.017648 0.002810 0.014838 1.831595 2.021569 -0.112697 -0.374905 1.495239 -0.030737 1.977978 0.000013 30 H 8.438158 3.758388 22.619267 0.134575 1.164872 0.90229773E+01 0.90520542E+02 1.771773 1.713894 -1.203328 2.314226 0.996091 3.448507 9.494597 0.500103 1.220814 -0.723396 -0.010009 0.030421 -0.014008 0.034955 -0.005106 -0.000039 -0.005656 -0.020435 -0.005345 -0.010765 -0.003446 0.014211 1.777357 1.522786 -0.248395 0.055869 1.950767 -0.127715 1.858520 -0.000018 31 H 1.817751 0.182657 25.909826 0.131718 1.060911 0.77113082E+01 0.75428405E+02 1.750498 1.648224 -1.104394 2.364451 0.996546 3.552331 10.108225 0.473984 1.321100 -0.699422 0.024138 0.027727 0.004150 0.036996 0.007132 0.012075 -0.004571 0.001979 -0.007137 -0.016374 0.003527 0.012847 1.790944 1.800047 0.509418 0.049201 2.158847 -0.062615 1.413937 0.000228 32 H -1.225627 10.367926 27.174515 0.099691 1.257068 0.92613050E+01 0.93070511E+02 1.837826 1.712764 -1.022654 2.389109 0.997188 3.440467 9.332842 0.513112 1.187829 -0.731877 0.042277 0.002037 0.029136 0.051385 0.011494 0.015756 -0.001556 0.008434 -0.007966 -0.019454 -0.001320 0.020774 1.886410 2.113627 -0.138254 0.606321 1.633691 -0.246161 1.911911 0.000291 33 H 5.468800 8.624817 25.610685 0.103740 1.255636 0.89779784E+01 0.89469019E+02 1.828141 1.677885 -1.037105 2.380271 0.997371 3.431924 9.251700 0.522679 1.175918 -0.734183 -0.037652 -0.036713 -0.004820 0.052809 0.011961 0.016397 0.001810 0.001133 -0.025028 -0.020743 -0.001670 0.022414 1.913821 1.751918 0.482058 -0.053181 2.466379 -0.227075 1.523164 0.000152 34 H 5.143220 10.411473 24.189021 0.131740 1.143478 0.85019152E+01 0.84575931E+02 1.789888 1.692264 -1.254833 2.295226 0.994526 3.515757 9.843451 0.487444 1.263138 -0.712664 -0.026617 -0.003008 -0.025446 0.036946 0.007163 0.010112 -0.003679 -0.013695 -0.008287 -0.016774 0.005441 0.011333 1.817017 1.946492 -0.033898 0.504443 1.563249 -0.165314 1.941310 0.000209 35 H -0.305690 3.455975 26.878335 0.127053 1.256840 0.94860842E+01 0.97331799E+02 1.929076 1.805039 -1.329978 2.251257 0.993610 3.713237 10.681874 0.463469 1.288005 -0.706680 0.021450 -0.023746 0.019261 0.037349 -0.010177 0.006280 -0.008048 0.009796 0.019636 -0.015243 -0.001846 0.017089 1.975221 2.182964 -0.480094 0.251900 1.964609 -0.035275 1.778090 0.000229 36 H -0.939757 5.270453 28.163756 0.096769 1.069493 0.74698520E+01 0.73315496E+02 1.827422 1.668339 -1.319374 2.245009 0.993396 3.934985 11.639913 0.446616 1.397295 -0.681900 0.019557 0.002163 0.043987 0.048187 -0.003494 0.006992 0.005491 -0.005474 0.020638 -0.011948 0.000762 0.011186 1.929268 1.721879 0.054069 0.455890 1.567758 0.197117 2.498167 0.000550 37 H 6.324934 6.395429 25.477404 0.092813 1.296557 0.94498449E+01 0.95752957E+02 1.894776 1.742071 -1.022025 2.382313 0.997045 3.560023 9.799738 0.501927 1.204310 -0.727013 -0.042682 0.022966 -0.013275 0.050254 -0.012015 0.015554 0.002330 0.011455 0.002756 -0.020088 -0.001025 0.021113 1.976696 2.041144 -0.626137 0.109065 2.309186 -0.053039 1.579758 0.000381 38 H 6.941871 4.691030 24.058701 0.125547 1.145411 0.84726720E+01 0.83353074E+02 1.730270 1.644147 -0.971337 2.418985 0.998247 3.323442 8.948518 0.520371 1.196443 -0.729842 -0.020334 -0.003495 -0.030871 0.037131 -0.011775 0.011852 0.004211 0.006787 0.018518 -0.019856 0.003507 0.016349 1.758156 1.600204 0.025655 0.277213 1.530214 0.265396 2.144050 0.000240 39 H 1.003781 10.559051 23.697362 0.427449 0.471734 0.28525143E+01 0.21907335E+02 1.071174 1.046606 -1.255794 2.486903 0.999826 1.987859 5.123833 0.553828 1.440024 -0.679909 0.001181 -0.018012 0.026934 0.032423 0.003803 0.002451 -0.014208 -0.002715 0.022785 -0.014644 -0.003003 0.017647 1.072750 0.946603 -0.015817 0.019127 1.086946 -0.224451 1.184700 -0.000019 40 H 6.061761 3.402751 28.163756 0.112966 1.178114 0.89748206E+01 0.91118605E+02 1.864694 1.766965 -1.314833 2.250832 0.993584 3.803294 11.000910 0.462448 1.304552 -0.702115 0.032564 -0.004422 -0.015579 0.036369 -0.005553 -0.005670 0.002546 0.010413 0.005065 -0.008457 -0.002485 0.010942 1.911238 2.325620 -0.042910 -0.297423 1.488700 0.176544 1.919395 0.000063 41 H 2.042591 3.620488 28.006781 0.112778 1.104687 0.81205562E+01 0.80385261E+02 1.784065 1.677825 -1.246847 2.280429 0.995259 3.712058 10.591596 0.475967 1.299986 -0.702942 -0.032227 -0.002563 -0.016888 0.036474 0.001866 0.007114 0.003225 0.009385 -0.001150 -0.006842 -0.003756 0.010598 1.831485 2.213547 0.043217 0.286148 1.384339 0.164331 1.896569 0.000232 42 H 3.989602 4.599096 1.797813 0.124539 1.292477 0.10248483E+02 0.10663669E+03 1.927217 1.846779 -1.399999 2.215480 0.993897 3.710392 10.563216 0.471691 1.247962 -0.716087 0.000513 0.013274 0.037823 0.040088 0.002958 -0.000901 0.009450 -0.005863 0.033188 -0.011040 -0.004865 0.015905 1.944335 1.864749 -0.031355 -0.046247 1.624729 0.270313 2.343527 0.000252 43 H 2.213167 3.546699 25.939444 0.115588 1.133817 0.82703412E+01 0.82056943E+02 1.810543 1.691490 -1.052240 2.379916 0.996612 3.588782 10.176137 0.475847 1.297318 -0.704897 -0.030369 0.018224 0.012515 0.037563 -0.009852 0.001747 0.005138 0.011339 0.007963 -0.014363 0.004146 0.010218 1.865977 2.182981 -0.324072 -0.307684 1.556539 0.278615 1.858412 -0.000011 44 H 2.289705 2.916470 23.694400 0.107521 1.187749 0.89404829E+01 0.90535909E+02 1.870871 1.761594 -1.169623 2.318884 0.994581 3.722495 10.696424 0.464691 1.301613 -0.703652 -0.031602 0.005371 -0.019648 0.037597 -0.009549 0.003656 0.004705 0.016237 0.013282 -0.016373 0.005687 0.010686 1.920532 2.258738 -0.057649 0.415600 1.435848 -0.031238 2.067009 -0.000015 45 H 5.976087 1.388680 24.239371 0.110908 1.081334 0.80730942E+01 0.80215245E+02 1.798963 1.705480 -1.168423 2.320221 0.994947 3.755750 10.920624 0.456252 1.351090 -0.692581 0.034511 -0.019854 -0.009575 0.040950 -0.014280 0.001878 0.000611 0.018814 0.015809 -0.019816 0.005152 0.014664 1.839989 2.140012 -0.329038 -0.272198 1.646809 0.275995 1.733146 -0.000005 46 H 5.903253 2.009232 26.481454 0.117720 1.189237 0.90714875E+01 0.91187364E+02 1.809689 1.728880 -0.915655 2.445127 0.998346 3.435337 9.487419 0.493137 1.235613 -0.720761 0.031057 -0.011853 0.023869 0.040923 -0.012792 0.006698 0.000667 0.012773 0.015506 -0.017648 0.002809 0.014838 1.831628 2.021602 -0.112700 0.374913 1.495263 0.030742 1.978020 -0.000042 47 H 3.509158 3.758388 21.807733 0.134538 1.164906 0.90233255E+01 0.90525183E+02 1.771843 1.713957 -1.203406 2.314195 0.996090 3.448556 9.494886 0.500079 1.220856 -0.723388 -0.010009 0.030423 0.014012 0.034958 -0.005107 0.000039 0.005655 -0.020439 -0.005347 -0.010766 -0.003446 0.014212 1.777428 1.522837 -0.248410 -0.055874 1.950848 0.127724 1.858600 -0.000020 48 H 6.746751 0.182657 18.517174 0.131690 1.061012 0.77122622E+01 0.75440199E+02 1.750617 1.648331 -1.104495 2.364387 0.996544 3.552580 10.109155 0.473965 1.321108 -0.699420 0.024136 0.027723 -0.004144 0.036990 0.007131 -0.012078 0.004573 0.001978 -0.007141 -0.016377 0.003530 0.012847 1.791067 1.800168 0.509461 -0.049206 2.159006 0.062629 1.414026 0.000250 49 H 3.703373 10.367926 17.252485 0.099624 1.257202 0.92625429E+01 0.93086459E+02 1.838000 1.712914 -1.022742 2.389059 0.997186 3.440690 9.333753 0.513071 1.187878 -0.731866 0.042281 0.002034 -0.029133 0.051386 0.011495 -0.015758 0.001560 0.008437 -0.007968 -0.019457 -0.001318 0.020775 1.886597 2.113842 -0.138281 -0.606412 1.633846 0.246207 1.912105 0.000341 50 H 0.539800 8.624817 18.816315 0.103682 1.255605 0.89776894E+01 0.89465557E+02 1.828145 1.677887 -1.037060 2.380301 0.997371 3.431860 9.251544 0.522664 1.175959 -0.734176 -0.037655 -0.036717 0.004825 0.052814 0.011963 -0.016393 -0.001810 0.001136 -0.025028 -0.020740 -0.001673 0.022413 1.913826 1.751924 0.482065 0.053182 2.466389 0.227075 1.523166 0.000168 51 H 0.214220 10.411473 20.237979 0.131710 1.143475 0.85018913E+01 0.84575855E+02 1.789915 1.692288 -1.254859 2.295221 0.994526 3.515751 9.843528 0.487428 1.263178 -0.712656 -0.026614 -0.003011 0.025450 0.036947 0.007163 -0.010113 0.003678 -0.013694 -0.008291 -0.016774 0.005441 0.011333 1.817045 1.946523 -0.033897 -0.504456 1.563269 0.165316 1.941344 0.000221 52 H 4.623310 3.455975 17.548665 0.127031 1.256990 0.94874956E+01 0.97349511E+02 1.929184 1.805136 -1.330066 2.251187 0.993608 3.713506 10.682685 0.463473 1.287952 -0.706690 0.021450 -0.023742 -0.019248 0.037339 -0.010176 -0.006282 0.008046 0.009798 0.019654 -0.015245 -0.001846 0.017091 1.975333 2.183081 -0.480131 -0.251912 1.964727 0.035265 1.778191 0.000258 53 H 3.989243 5.270453 16.263244 0.096731 1.069676 0.74714079E+01 0.73334367E+02 1.827595 1.668484 -1.319383 2.244969 0.993394 3.935381 11.641257 0.446609 1.397247 -0.681908 0.019562 0.002168 -0.043972 0.048176 -0.003497 -0.006993 -0.005486 -0.005465 0.020634 -0.011947 0.000765 0.011182 1.929459 1.722035 0.054077 -0.455952 1.567901 -0.197153 2.498442 0.000562 54 H 1.395934 6.395429 18.949596 0.092764 1.296522 0.94495098E+01 0.95748967E+02 1.894785 1.742076 -1.022035 2.382321 0.997045 3.559945 9.799578 0.501909 1.204360 -0.727004 -0.042682 0.022973 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1.839872 2.139865 -0.329005 0.272171 1.646711 -0.275970 1.733041 0.000004 63 H 5.484708 10.087286 11.672454 0.117639 1.189536 0.90743617E+01 0.91223606E+02 1.810001 1.729160 -0.915750 2.445044 0.998344 3.435840 9.489233 0.493093 1.235622 -0.720758 -0.031062 0.011858 0.023848 0.040917 -0.012794 -0.006695 -0.000675 0.012771 0.015509 -0.017651 0.002818 0.014834 1.831950 2.021985 -0.112731 -0.375018 1.495488 -0.030750 1.978379 0.000014 64 H -1.979197 8.338130 6.998733 0.134520 1.165034 0.90245791E+01 0.90540753E+02 1.771947 1.714054 -1.203457 2.314142 0.996090 3.448820 9.495718 0.500076 1.220824 -0.723393 0.010009 -0.030422 0.014001 0.034953 -0.005109 -0.000038 -0.005653 -0.020442 -0.005329 -0.010771 -0.003440 0.014211 1.777535 1.522919 -0.248432 0.055874 1.950966 -0.127727 1.858721 -0.000025 65 H 4.641210 11.913861 3.708174 0.131595 1.061280 0.77147649E+01 0.75471131E+02 1.750929 1.648613 -1.104639 2.364266 0.996541 3.553274 10.111706 0.473917 1.321131 -0.699414 -0.024135 -0.027713 -0.004139 0.036982 0.007132 0.012083 -0.004579 0.001977 -0.007161 -0.016387 0.003536 0.012851 1.791395 1.800488 0.509581 0.049217 2.159437 -0.062663 1.414260 0.000221 66 H 7.684588 1.728592 2.443485 0.099494 1.257692 0.92670970E+01 0.93144712E+02 1.838561 1.713400 -1.023077 2.388856 0.997181 3.441543 9.337033 0.512964 1.187969 -0.731844 -0.042272 -0.002017 -0.029121 0.051372 0.011496 0.015757 -0.001574 0.008426 -0.007989 -0.019467 -0.001301 0.020768 1.887194 2.114522 -0.138360 0.606688 1.634350 -0.246349 1.912711 0.000270 67 H 0.990161 3.471701 4.007315 0.103643 1.255792 0.89793761E+01 0.89487123E+02 1.828367 1.678076 -1.037136 2.380247 0.997370 3.432218 9.252942 0.522617 1.176003 -0.734164 0.037643 0.036713 0.004812 0.052802 0.011958 0.016395 0.001801 0.001131 -0.025019 -0.020743 -0.001662 0.022405 1.914073 1.752126 0.482137 -0.053193 2.466745 -0.227134 1.523348 0.000128 68 H 1.315741 1.685045 5.428979 0.131654 1.143657 0.85036115E+01 0.84597386E+02 1.790110 1.692463 -1.254875 2.295177 0.994525 3.516153 9.844964 0.487401 1.263182 -0.712655 0.026613 0.003012 0.025446 0.036943 0.007165 0.010116 -0.003682 -0.013694 -0.008292 -0.016779 0.005445 0.011335 1.817249 1.946738 -0.033905 0.504534 1.563440 -0.165353 1.941568 0.000198 69 H 6.764651 8.640543 2.739665 0.126953 1.257347 0.94908438E+01 0.97391863E+02 1.929478 1.805397 -1.330225 2.251048 0.993605 3.714164 10.684804 0.463464 1.287869 -0.706706 -0.021446 0.023735 -0.019234 0.037326 -0.010178 0.006288 -0.008040 0.009803 0.019679 -0.015248 -0.001846 0.017094 1.975641 2.183422 -0.480235 0.251959 1.965040 -0.035254 1.778460 0.000228 70 H 7.398718 6.826065 1.454244 0.096630 1.069905 0.74733492E+01 0.73357822E+02 1.827814 1.668669 -1.319333 2.244944 0.993391 3.935882 11.642900 0.446600 1.397193 -0.681917 -0.019557 -0.002181 -0.043954 0.048158 -0.003507 0.006994 0.005480 -0.005460 0.020632 -0.011951 0.000774 0.011177 1.929701 1.722233 0.054086 0.456027 1.568089 0.197200 2.498782 0.000547 71 H 0.134027 5.701089 4.140596 0.092769 1.296602 0.94502455E+01 0.95758743E+02 1.894893 1.742166 -1.022151 2.382265 0.997043 3.560118 9.800326 0.501884 1.204390 -0.726996 0.042667 -0.022986 0.013273 0.050249 -0.012016 0.015549 0.002335 0.011450 0.002758 -0.020088 -0.001017 0.021106 1.976831 2.041275 -0.626208 0.109070 2.309373 -0.053038 1.579844 0.000360 72 H -0.482910 7.405488 5.559299 0.125493 1.145556 0.84740258E+01 0.83370000E+02 1.730443 1.644301 -0.971436 2.418918 0.998246 3.323704 8.949514 0.520334 1.196476 -0.729835 0.020322 0.003486 0.030871 0.037124 -0.011773 0.011851 0.004212 0.006782 0.018504 -0.019854 0.003508 0.016346 1.758335 1.600357 0.025656 0.277254 1.530362 0.265442 2.144286 0.000231 73 C 0.010344 8.035717 28.510287 0.567915 23.642395 0.25914058E+03 0.54168171E+04 7.651956 5.720128 -0.071665 2.026563 0.999520 22.782275 64.188393 0.618856 0.473486 -1.018466 -0.051670 -0.004173 -0.018931 0.055187 -0.009898 -0.018566 0.003262 -0.156826 -0.152760 -0.070672 -0.033950 0.104622 9.265673 13.986784 0.530357 2.744630 4.447741 0.068107 9.362492 0.001513 74 C 1.274651 8.086522 29.324782 -0.009207 38.555883 0.43041487E+03 0.10039978E+05 9.949306 6.914093 0.049804 2.025429 0.999305 27.077814 76.199503 0.630443 0.416500 -1.069845 0.034764 -0.002950 0.033035 0.048047 0.008612 -0.012258 -0.009817 -0.021991 0.013283 -0.019924 -0.002635 0.022559 12.695657 19.048349 -0.219035 3.108834 5.786439 2.101029 13.252183 0.002451 75 C 1.235772 8.519578 1.045515 -0.152901 36.306423 0.47031565E+03 0.11335114E+05 9.699520 7.350983 -0.080715 1.941657 0.999191 30.571170 90.502154 0.589844 0.430857 -1.049726 0.007391 -0.021305 -0.019281 0.029669 -0.012239 -0.026918 -0.015183 -0.036516 -0.072877 -0.048425 0.013160 0.035264 11.423697 12.614067 0.931815 2.566566 6.076924 3.380264 15.580099 0.000110 76 C 2.394431 8.693767 1.771156 0.068271 39.035037 0.41033972E+03 0.94639778E+04 10.047408 6.766162 -0.068802 1.986722 0.999318 26.563945 74.483035 0.634751 0.418381 -1.067975 0.001046 -0.012393 0.001187 0.012494 -0.009418 0.000033 0.007355 0.003295 0.040501 -0.017384 0.001238 0.016146 13.107799 12.148946 -0.252558 -0.231000 7.065909 5.611148 20.108544 0.000014 77 C 3.599752 8.375629 1.137331 -0.154338 37.268802 0.46952893E+03 0.11289698E+05 9.815852 7.308759 0.001764 1.964849 0.999620 30.412074 89.363072 0.597076 0.426635 -1.054338 -0.012255 -0.015711 -0.014301 0.024527 0.012930 0.027392 -0.026657 -0.028286 -0.058381 -0.051592 0.015033 0.036558 11.736311 13.286203 -1.499971 -3.392156 6.408180 3.868320 15.514550 0.000627 78 C 3.628703 7.914752 29.443254 -0.014140 39.294607 0.43399566E+03 0.10136968E+05 10.058437 6.929656 0.004455 2.010062 0.999361 27.109681 76.155048 0.631996 0.414925 -1.071654 -0.042388 0.004373 0.023609 0.048716 0.004098 0.007918 -0.004711 -0.013526 0.008281 -0.014068 0.004865 0.009203 13.032000 20.099168 -1.350270 -3.618596 6.087352 2.550447 12.909479 0.001858 79 C 2.451519 7.788948 28.723536 -0.118084 34.486888 0.44038182E+03 0.10471169E+05 9.430572 7.158415 -0.196749 1.907972 0.999424 30.201943 89.658749 0.590343 0.436351 -1.043352 0.003841 0.001128 0.014464 0.015008 0.015635 -0.002360 -0.015131 -0.092453 0.012518 -0.050886 -0.000766 0.051652 11.167374 18.446978 -0.716680 -0.061536 5.625263 1.424935 9.429882 0.001203 80 C 4.933829 7.676450 28.765002 0.574465 23.573612 0.25064200E+03 0.51993087E+04 7.644884 5.610317 -0.106045 2.015293 0.999445 22.661534 63.750158 0.626992 0.470925 -1.019136 0.047334 -0.013377 -0.019301 0.052839 0.001457 0.022780 -0.035599 -0.149291 -0.092772 -0.074197 -0.025740 0.099937 9.498693 14.802619 -0.673446 -3.294943 4.670514 1.110200 9.022944 -0.000887 81 C 2.381525 9.195773 3.172088 0.083168 37.613326 0.41468821E+03 0.95842113E+04 9.841116 6.816729 -0.093275 1.980258 0.999195 26.448750 74.103427 0.630681 0.420205 -1.067403 -0.002228 -0.006057 0.003917 0.007549 0.006266 -0.003284 0.004071 0.012802 0.022112 -0.013833 0.004721 0.009112 12.696666 9.863055 -1.409250 0.102288 7.437847 5.648467 20.789095 -0.000011 82 C 3.464744 8.968358 4.019163 -0.134196 35.695760 0.44908687E+03 0.10664583E+05 9.492952 7.101968 0.116703 2.008403 0.999628 29.751120 86.504573 0.612399 0.421171 -1.059139 -0.010098 0.005830 0.022753 0.025566 -0.010874 -0.017654 0.012256 -0.006388 -0.039411 -0.025079 -0.003209 0.028288 11.297668 10.063923 -0.974051 1.052783 6.299231 3.668579 17.529850 -0.000035 83 C 3.418488 9.346979 5.366782 -0.142488 35.961666 0.45769268E+03 0.10935365E+05 9.550188 7.175287 0.094467 1.997229 0.999471 30.177173 88.399068 0.607730 0.421828 -1.057301 -0.006978 0.000358 -0.030098 0.030898 -0.001673 0.020739 -0.009938 0.021622 -0.017747 -0.022988 -0.005193 0.028181 11.372974 10.525990 -1.503138 -0.983049 6.217547 3.423336 17.375385 -0.000015 84 C 2.295846 9.960273 5.899906 0.055885 37.931172 0.42798723E+03 0.10002153E+05 9.963744 6.970506 -0.145639 1.961902 0.999142 27.041793 76.994189 0.615622 0.425725 -1.060501 0.003297 -0.005600 -0.000222 0.006502 -0.001439 0.002695 0.008341 -0.016206 0.086914 -0.022959 -0.007982 0.030941 12.859089 10.169833 -1.709416 -0.021346 6.320779 3.096217 22.086654 -0.000012 85 C 1.244921 10.248170 5.043945 -0.150845 36.146091 0.47329818E+03 0.11409312E+05 9.606145 7.319291 0.029403 1.973998 0.999228 30.506976 89.915819 0.598614 0.424458 -1.055113 0.006498 -0.016123 -0.032815 0.037134 -0.025753 -0.012573 -0.004012 0.021198 -0.057788 -0.029624 -0.009059 0.038683 11.326013 10.088755 -1.412656 1.140768 6.535411 3.310143 17.353871 -0.000018 86 C 1.288832 9.874388 3.702250 -0.132405 34.233622 0.44245703E+03 0.10475201E+05 9.238365 7.055860 0.018749 1.976969 0.999536 29.777847 86.641015 0.613133 0.421949 -1.057937 0.001625 0.000913 0.027874 0.027936 -0.007372 0.025718 -0.008899 0.008997 0.000474 -0.023663 -0.008049 0.031712 10.859807 9.478643 -1.780270 -1.006332 6.723287 3.912221 16.377492 -0.000073 87 C 2.220794 10.185268 7.368958 0.109359 38.876930 0.42224425E+03 0.98551920E+04 10.222952 6.987377 -0.152417 1.960228 0.999440 26.849745 76.920050 0.605214 0.433607 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0.12383178E+05 9.052364 7.356454 -0.003020 2.019027 0.999271 28.011200 77.573211 0.641876 0.395454 -1.094796 -0.037187 0.114656 0.086752 0.148509 0.024031 0.027827 -0.041176 0.077449 0.021679 -0.076490 0.024172 0.052318 10.325590 8.632768 -2.813987 1.853713 12.210892 2.609966 10.133109 0.034406 205 O -1.055272 8.032088 29.136115 -0.527911 34.386719 0.50231289E+03 0.11908152E+05 8.472145 6.971191 0.306017 2.159241 0.996129 27.133688 71.535354 0.712140 0.362803 -1.132541 0.015464 -0.003560 -0.022713 0.027707 0.010996 -0.015286 0.000119 0.043974 -0.145113 -0.050846 -0.000148 0.050994 9.850662 16.072135 0.847632 -0.024494 5.426497 -0.181409 8.053355 0.048940 206 O 0.099235 7.982492 27.262184 -0.589414 28.973901 0.48119609E+03 0.11245683E+05 7.330519 6.693630 0.621306 2.220884 0.998873 28.221539 73.021114 0.750602 0.349166 -1.147511 0.009810 -0.013636 0.017231 0.024064 -0.014600 -0.003217 0.006807 -0.147357 0.149803 -0.100121 0.042973 0.057149 7.674997 7.093890 -0.006864 1.098304 5.612784 -0.372543 10.318318 0.020870 207 O 5.970590 7.884510 29.404750 -0.521393 33.093575 0.49006060E+03 0.11538354E+05 8.255213 6.878161 0.412264 2.198133 0.996627 26.892837 70.501360 0.718598 0.362015 -1.133927 -0.012612 -0.012197 -0.013629 0.022216 0.008491 0.017695 -0.017968 0.059356 -0.093015 -0.046576 -0.002843 0.049420 9.512481 15.286214 0.354643 0.505609 5.151071 0.147151 8.100157 0.051589 208 O 4.978693 7.341377 27.566954 -0.573189 33.094775 0.53170429E+03 0.12746124E+05 8.186804 7.133279 0.425065 2.175041 0.997562 27.985631 73.451702 0.711965 0.358872 -1.139129 -0.007128 -0.003126 0.023647 0.024895 -0.001238 -0.025529 -0.004659 -0.107806 0.123861 -0.079965 0.032036 0.047929 9.079547 9.079522 -0.116455 -3.181587 6.583791 1.036324 11.575326 0.031854 209 O 3.564057 0.731839 7.079887 -0.487009 28.526952 0.42532448E+03 0.96270320E+04 7.261542 6.313109 0.862601 2.339839 0.998645 26.274954 66.659051 0.770081 0.351397 -1.146983 -0.031871 -0.005143 0.021486 0.038779 -0.010298 0.016952 0.109385 0.089238 0.033754 -0.135078 0.039977 0.095102 7.716018 12.459076 -1.791946 1.037618 5.428816 -0.253741 5.260162 -0.000377 210 O 5.754819 1.085058 6.563349 -0.507403 22.663845 0.34007369E+03 0.73311492E+04 6.292429 5.648955 0.426325 2.250473 0.996151 24.749403 62.728747 0.807444 0.351880 -1.138397 0.005453 -0.018059 0.048402 0.051948 0.050262 -0.025554 -0.080344 -0.022834 0.077847 -0.081014 -0.032619 0.113633 6.518034 7.030416 1.492304 -1.431689 6.100412 -2.032604 6.423274 -0.000051 211 O 2.585233 4.064430 14.327115 -0.528109 34.394741 0.50245359E+03 0.11912344E+05 8.473408 6.972127 0.306249 2.159236 0.996132 27.137370 71.548067 0.712097 0.362799 -1.132543 -0.015444 0.003480 -0.022839 0.027790 0.011004 0.015300 -0.000127 0.044011 -0.145203 -0.050879 -0.000152 0.051031 9.852290 16.075062 0.847809 0.024020 5.427272 0.181420 8.054536 0.048948 212 O 1.430726 4.114026 12.453184 -0.589305 28.964895 0.48100232E+03 0.11239983E+05 7.328956 6.692245 0.621554 2.221048 0.998873 28.216881 73.004412 0.750689 0.349163 -1.147518 -0.009737 0.013589 0.017145 0.023946 -0.014571 0.003209 -0.006810 -0.147362 0.149862 -0.100128 0.042974 0.057153 7.673329 7.092104 -0.006898 -1.097825 5.611717 0.372427 10.316166 0.020896 213 O 5.417371 4.212008 14.595750 -0.521595 33.102272 0.49021667E+03 0.11542985E+05 8.256650 6.879249 0.412412 2.198097 0.996630 26.896828 70.515476 0.718540 0.362014 -1.133924 0.012605 0.012130 -0.013758 0.022256 0.008489 -0.017715 0.017991 0.059386 -0.093166 -0.046633 -0.002830 0.049463 9.514303 15.289493 0.354655 -0.505164 5.151874 -0.147161 8.101541 0.051588 214 O 6.409268 4.755141 12.757954 -0.573111 33.089809 0.53160242E+03 0.12743045E+05 8.185924 7.132541 0.425184 2.175110 0.997564 27.983570 73.443962 0.712011 0.358866 -1.139136 0.007072 0.003046 0.023572 0.024798 -0.001257 0.025518 0.004647 -0.107831 0.123934 -0.079984 0.032046 0.047938 9.078516 9.078217 -0.116420 3.181012 6.583118 -1.036265 11.574213 0.031861 215 O -2.034096 11.364679 21.888887 -0.487012 28.528811 0.42535874E+03 0.96280120E+04 7.261872 6.313370 0.862421 2.339765 0.998645 26.275846 66.662264 0.770063 0.351397 -1.146981 0.031870 0.005177 0.021523 0.038803 -0.010287 -0.016938 -0.109390 0.089246 0.033736 -0.135082 0.039981 0.095101 7.716374 12.459705 -1.792047 -1.037594 5.429075 0.253731 5.260343 -0.000369 216 O 5.633142 11.011460 21.372349 -0.507422 22.666044 0.34011613E+03 0.73323146E+04 6.292938 5.649404 0.426060 2.250357 0.996151 24.750615 62.733505 0.807389 0.351892 -1.138384 -0.005456 0.018073 0.048418 0.051968 0.050257 0.025543 0.080342 -0.022867 0.077842 -0.081007 -0.032620 0.113628 6.518563 7.031057 1.492511 1.431864 6.100941 2.032730 6.423690 -0.000001 217 O 7.514233 4.064430 0.481885 -0.528194 34.395778 0.50246617E+03 0.11912723E+05 8.473570 6.972191 0.306364 2.159266 0.996133 27.137575 71.548970 0.712097 0.362796 -1.132544 -0.015392 0.003466 0.022917 0.027823 0.011003 -0.015311 0.000118 0.044043 -0.145288 -0.050909 -0.000153 0.051062 9.852595 16.075758 0.847833 -0.023973 5.427365 -0.181426 8.054661 0.048863 218 O 6.359726 4.114026 2.355816 -0.589411 28.970909 0.48113020E+03 0.11243767E+05 7.330120 6.693260 0.621149 2.220880 0.998872 28.219328 73.014370 0.750607 0.349176 -1.147503 -0.009646 0.013584 -0.017197 0.023944 -0.014570 -0.003174 0.006817 -0.147319 0.149767 -0.100089 0.042951 0.057138 7.674617 7.093559 -0.006906 1.098189 5.612550 -0.372503 10.317742 0.020763 219 O 0.488371 4.212008 0.213250 -0.521741 33.106454 0.49028916E+03 0.11545145E+05 8.257362 6.879763 0.412467 2.198075 0.996632 26.898527 70.521852 0.718510 0.362014 -1.133921 0.012565 0.012101 0.013849 0.022274 0.008487 0.017730 -0.018004 0.059417 -0.093281 -0.046672 -0.002827 0.049499 9.515259 15.291285 0.354654 0.504979 5.152263 0.147173 8.102230 0.051452 220 O 1.480268 4.755141 2.051047 -0.573247 33.095479 0.53171202E+03 0.12746371E+05 8.186969 7.133353 0.425106 2.175042 0.997566 27.985672 73.452285 0.711957 0.358874 -1.139126 0.006973 0.002977 -0.023593 0.024782 -0.001276 -0.025561 -0.004661 -0.107835 0.123903 -0.079999 0.032049 0.047950 9.079837 9.079852 -0.116435 -3.181759 6.583910 1.036360 11.575748 0.031772 221 O 2.894904 11.364679 22.538113 -0.487084 28.530238 0.42538579E+03 0.96287863E+04 7.262145 6.313600 0.862434 2.339759 0.998645 26.276401 66.664436 0.770043 0.351400 -1.146977 0.031851 0.005171 -0.021508 0.038779 -0.010289 0.016935 0.109400 0.089237 0.033760 -0.135088 0.039974 0.095114 7.716669 12.460202 -1.792134 1.037635 5.429273 -0.253740 5.260532 -0.000373 222 O 0.704142 11.011460 23.054651 -0.507462 22.666914 0.34013274E+03 0.73327752E+04 6.293131 5.649559 0.426027 2.250342 0.996151 24.750986 62.735243 0.807373 0.351894 -1.138381 -0.005436 0.018083 -0.048409 0.051961 0.050252 -0.025537 -0.080336 -0.022866 0.077867 -0.081003 -0.032615 0.113618 6.518770 7.031251 1.492565 -1.431909 6.101153 -2.032833 6.423905 -0.000021 223 O 3.873728 8.032088 15.290885 -0.528026 34.391723 0.50239819E+03 0.11910708E+05 8.473019 6.971823 0.306033 2.159203 0.996131 27.135740 71.542916 0.712100 0.362807 -1.132535 0.015469 -0.003497 0.022735 0.027720 0.010999 0.015285 -0.000138 0.043994 -0.145110 -0.050845 -0.000156 0.051002 9.851807 16.074217 0.847778 0.024222 5.427013 0.181407 8.054190 0.048990 224 O 5.028235 7.982492 17.164816 -0.589445 28.971908 0.48115238E+03 0.11244405E+05 7.330225 6.693361 0.621348 2.220920 0.998873 28.220281 73.017013 0.750611 0.349170 -1.147508 0.009822 -0.013615 -0.017198 0.024034 -0.014589 0.003217 -0.006819 -0.147352 0.149807 -0.100117 0.042959 0.057158 7.674703 7.093556 -0.006870 -1.098219 5.612590 0.372509 10.317962 0.020904 225 O 1.041590 7.884510 15.022250 -0.521496 33.098344 0.49014317E+03 0.11540816E+05 8.256071 6.878787 0.412212 2.198075 0.996628 26.894830 70.508783 0.718556 0.362020 -1.133920 -0.012627 -0.012142 0.013647 0.022206 0.008493 -0.017694 0.017963 0.059375 -0.093027 -0.046576 -0.002854 0.049430 9.513594 15.288266 0.354625 -0.505379 5.151535 -0.147166 8.100983 0.051631 226 O 0.049693 7.341377 16.860046 -0.573205 33.094243 0.53169089E+03 0.12745718E+05 8.186715 7.133180 0.425125 2.175060 0.997563 27.985404 73.450777 0.711971 0.358871 -1.139130 -0.007153 -0.003084 -0.023613 0.024865 -0.001246 0.025516 0.004649 -0.107795 0.123891 -0.079959 0.032032 0.047927 9.079477 9.079404 -0.116480 3.181563 6.583716 -1.036366 11.575312 0.031887 227 O 8.493057 0.731839 7.729113 -0.487107 28.531446 0.42540966E+03 0.96294684E+04 7.262361 6.313789 0.862391 2.339732 0.998646 26.276977 66.666541 0.770029 0.351402 -1.146975 -0.031847 -0.005153 -0.021579 0.038813 -0.010289 -0.016934 -0.109412 0.089246 0.033756 -0.135102 0.039979 0.095123 7.716899 12.460568 -1.792186 -1.037748 5.429405 0.253760 5.260724 -0.000375 228 O 0.825819 1.085058 8.245651 -0.507448 22.666581 0.34012474E+03 0.73325559E+04 6.293021 5.649448 0.426089 2.250359 0.996152 24.750980 62.734922 0.807391 0.351889 -1.138386 0.005431 -0.018052 -0.048443 0.051982 0.050250 0.025537 0.080347 -0.022873 0.077901 -0.081010 -0.032620 0.113630 6.518664 7.031069 1.492505 1.431888 6.101021 2.032845 6.423903 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 12.002456 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= 113996 The rms potential error without charges in kcal/mol is= 5.63003 The rms potential error with partial charges in kcal/mol is= 1.12363 The RRMSE value at monopole order= 0.19958 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.13239 The RRMSE value at monopole order with cloud penetration is= 0.20113 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.50640 The RRMSE value at dipole order= 0.08995 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.48820 The RRMSE value at dipole order with cloud penetration= 0.08671 ****************************************************** 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.