192 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.276500 0.000000 0.000000 }, { 0.000000 16.979100 0.000000 }, { -1.943263 0.000000 16.955807 }] Co 1.595620 13.561207 13.676893 0.789895 Co -0.872264 5.071657 11.756817 0.789762 Co 3.737617 3.417893 3.278914 0.789980 Co 6.205501 11.907443 5.198990 0.790104 H 5.086261 8.158458 7.828496 0.081434 H 5.883519 9.489619 7.563986 0.084812 H 3.934524 10.735885 11.065360 0.135614 H 0.671444 11.921026 9.093399 0.120000 H 3.473015 9.740910 7.238434 0.127038 H 3.173996 0.555217 10.710983 0.101577 H 3.613167 0.721612 9.215481 0.099186 H 4.732723 0.001698 12.411651 0.120520 H 5.431731 1.393984 12.248875 0.109957 H 1.764900 2.567240 8.276129 0.132523 H 2.309021 16.756674 13.540907 0.117381 H -0.269229 3.740496 8.895016 0.122416 H 5.916091 0.923663 10.022578 0.101630 H 5.304112 16.464633 10.175180 0.107266 H 4.314462 2.854187 9.585118 0.111221 H 4.142135 2.694583 11.133183 0.115647 H 0.707977 1.466994 12.799939 0.131619 H 2.084778 3.782943 11.992842 0.111789 H -0.918216 14.892369 12.462518 0.108329 H 4.856857 16.648008 0.649407 0.081425 H 4.059599 1.000069 0.913918 0.084825 H 4.065331 2.246335 14.368351 0.135609 H 0.051912 3.431476 16.340311 0.119998 H 6.470103 1.251360 1.239469 0.127032 H 4.825860 9.044767 14.722727 0.101585 H 4.386689 9.211162 16.218229 0.099185 H 3.267133 8.491248 13.022060 0.120525 H 2.568125 9.883534 13.184836 0.109944 H 0.901718 11.056790 0.201774 0.132519 H 5.690834 8.267124 11.892803 0.117378 H 0.992584 12.230046 16.538694 0.122408 H 2.083764 9.413213 15.411133 0.101624 H 2.695744 7.975083 15.258531 0.107279 H 3.685394 11.343737 15.848593 0.111211 H 3.857720 11.184133 14.300528 0.115635 H 0.015379 9.956544 12.633772 0.131604 H -1.361423 12.272493 13.440868 0.111778 H 1.641571 6.402819 12.971192 0.108344 H 0.246976 8.820642 9.127311 0.081433 H -0.550282 7.489481 9.391821 0.084861 H 1.398713 6.243215 5.890447 0.135576 H 4.661793 5.058074 7.862408 0.119997 H 1.860222 7.238190 9.717373 0.127049 H 2.159241 16.423883 6.244824 0.101605 H 1.720070 16.257488 7.740326 0.099238 H 0.600514 -0.001698 4.544156 0.120535 H -0.098494 15.585116 4.706932 0.109946 H 3.568337 14.411860 8.679678 0.132588 H 3.024216 0.222426 3.414900 0.117390 H 5.602466 13.238604 8.060791 0.122466 H -0.582854 16.055437 6.933229 0.101653 H 0.029125 0.514467 6.780627 0.107320 H 1.018775 14.124913 7.370689 0.111249 H 1.191102 14.284517 5.822624 0.115644 H 4.625260 15.512106 4.155868 0.131612 H 3.248459 13.196157 4.962965 0.111808 H 6.251453 2.086731 4.493289 0.108350 H 0.476380 0.331092 16.306400 0.081437 H 1.273638 15.979031 16.041889 0.084842 H 1.267906 14.732765 2.587456 0.135582 H 5.281325 13.547624 0.615496 0.119998 H -1.136866 15.727740 15.716338 0.127054 H 0.507377 7.934333 2.233080 0.101594 H 0.946548 7.767938 0.737578 0.099237 H 2.066104 8.487852 3.933747 0.120537 H 2.765112 7.095566 3.770971 0.109966 H 4.431519 5.922310 16.754033 0.132574 H -0.357597 8.711976 5.063004 0.117405 H 4.340653 4.749054 0.417113 0.122454 H 3.249473 7.565887 1.544674 0.101664 H 2.637493 9.004017 1.697276 0.107308 H 1.647843 5.635363 1.107214 0.111246 H 1.475517 5.794967 2.655279 0.115640 H 5.317858 7.022556 4.322035 0.131638 H 6.694660 4.706607 3.514939 0.111790 H 3.691666 10.576281 3.984615 0.108361 C 3.882550 10.087283 9.169700 0.282171 C 5.674717 8.817247 8.230349 -0.027741 C 3.428891 10.752864 10.283697 -0.242410 C 1.489223 11.479230 9.106964 -0.186686 C 1.956229 10.853041 7.959056 0.003942 C 1.160783 10.934540 6.683979 0.577202 C 3.155970 10.160293 8.004836 -0.245346 C 2.232056 11.449007 10.263350 -0.000287 C 1.767559 12.190994 11.490950 0.556114 C 3.833684 0.962715 10.129399 -0.195697 C 5.457635 0.466925 11.965713 -0.096764 C 1.586778 2.959457 9.100182 -0.132280 C 1.456999 16.585185 13.210269 -0.051197 C 0.463081 3.602965 9.451167 -0.043943 C 5.234594 0.404103 10.476993 -0.191487 C 3.766037 2.446688 10.275219 -0.094633 C 0.579716 0.546727 12.801634 -0.131563 C 1.745012 3.631829 11.141661 0.094730 C -0.292996 15.564741 12.613425 0.106027 C 4.117305 1.597733 16.264010 0.282167 C 4.268402 0.327697 0.247555 -0.027738 C 4.570965 2.263314 15.150014 -0.242430 C -0.765868 2.989680 16.326747 -0.186689 C 0.710390 2.363491 0.518848 0.003950 C 1.505836 2.444990 1.793924 0.577186 C 6.787148 1.670743 0.473067 -0.245350 C -1.508700 2.959457 15.170361 -0.000292 C -1.044204 3.701444 13.942760 0.556115 C 4.166171 9.452265 15.304311 -0.195693 C 2.542221 8.956475 13.467998 -0.096762 C -0.863422 11.449007 16.333529 -0.132275 C -0.733643 8.095635 12.223441 -0.051202 C 0.260274 12.092515 15.982544 -0.043942 C 2.765261 8.893653 14.956717 -0.191489 C 4.233819 10.936238 15.158491 -0.094637 C 0.143640 9.036277 12.632076 -0.131588 C -1.021657 12.121379 14.292050 0.094742 C 1.016351 7.075191 12.820286 0.106026 C 1.450687 6.891817 7.786107 0.282168 C -0.341480 8.161853 8.725458 -0.027739 C 1.904346 6.226236 6.672110 -0.242472 C 3.844014 5.499870 7.848843 -0.186677 C 3.377008 6.126059 8.996751 0.003978 C 4.172454 6.044560 10.271828 0.577164 C 2.177267 6.818807 8.950971 -0.245324 C 3.101181 5.530093 6.692457 -0.000324 C 3.565678 4.788106 5.464857 0.556124 C 1.499553 16.016385 6.826408 -0.195685 C -0.124398 16.512175 4.990094 -0.096767 C 3.746459 14.019643 7.855625 -0.132191 C 3.876238 0.393915 3.745538 -0.051172 C 4.870156 13.376135 7.504640 -0.043908 C 0.098643 16.574997 6.478814 -0.191484 C 1.567200 14.532412 6.680588 -0.094645 C 4.753521 16.432373 4.154173 -0.131569 C 3.588225 13.347271 5.814146 0.094751 C 5.626233 1.414359 4.342382 0.106062 C 1.215932 15.381367 0.691797 0.282176 C 1.064835 16.651403 16.708252 -0.027740 C 0.762272 14.715786 1.805793 -0.242456 C 6.099105 13.989420 0.629060 -0.186670 C 4.622847 14.615609 16.436959 0.003981 C 3.827401 14.534110 15.161883 0.577169 C -1.453911 15.308357 16.482740 -0.245307 C 6.841937 14.019643 1.785446 -0.000334 C 6.377441 13.277656 3.013047 0.556151 C 1.167066 7.526835 1.651496 -0.195689 C 2.791016 8.022625 3.487809 -0.096769 C 6.196659 5.530093 0.622278 -0.132225 C 6.066880 8.883465 4.732366 -0.051161 C 5.072963 4.886585 0.973263 -0.043922 C 2.567976 8.085447 1.999090 -0.191486 C 1.099418 6.042862 1.797316 -0.094639 C 5.189597 7.942823 4.323731 -0.131508 C 6.354894 4.857721 2.663757 0.094736 C 4.316886 9.903909 4.135521 0.106066 N 0.556874 4.028291 10.753373 -0.294488 N 0.905097 15.340787 13.060889 -0.296350 N -0.534248 16.851417 12.394695 0.077815 N 2.416213 2.986454 10.180267 0.076747 N 0.166482 12.517841 14.680338 -0.294508 N -0.181741 6.851237 12.372822 -0.296321 N 1.257603 8.361867 13.039016 0.077812 N -1.692858 11.476004 15.253444 0.076747 N 4.776363 12.950809 6.202434 -0.294522 N 4.428140 1.638313 3.894918 -0.296330 N 5.867485 0.127683 4.561112 0.077823 N 2.917024 13.992646 6.775540 0.076767 N 5.166755 4.461259 2.275469 -0.294516 N 5.514978 10.127863 4.582985 -0.296349 N 4.075634 8.617233 3.916791 0.077839 N 7.026095 5.503096 1.702363 0.076753 O 5.059383 9.407950 9.345532 -0.199337 O 0.067801 11.596386 6.760619 -0.568991 O 0.615763 12.632111 11.572847 -0.560556 O 1.571643 10.411584 5.651370 -0.575881 O 2.621050 12.378783 12.430980 -0.569237 O 2.940473 0.918400 16.088178 -0.199344 O 2.598818 3.106836 1.717284 -0.568993 O 0.107593 4.142561 13.860864 -0.560560 O 1.094976 1.922034 2.826533 -0.575899 O 5.378805 3.889233 13.002730 -0.569251 O 0.273854 7.571150 7.610275 -0.199379 O 5.265436 5.382714 10.195188 -0.568994 O 4.717474 4.346989 5.382960 -0.560545 O 3.761594 6.567516 11.304437 -0.575889 O 2.712187 4.600317 4.524827 -0.569240 O 2.392764 16.060700 0.867629 -0.199372 O 2.734419 13.872264 15.238523 -0.568997 O 5.225644 12.836539 3.094943 -0.560525 O 4.238261 15.057066 14.129274 -0.575877 O -0.045568 13.089867 3.953077 -0.569225 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 1.595620 13.561207 13.676893 0.789895 117.430223 0.25658808E+04 0.87120291E+05 17.884320 15.189938 0.678812 2.055425 0.996692 49.044881 132.082066 0.534954 0.337215 -1.210732 0.094271 -0.020969 0.007598 0.096874 -0.021530 0.001161 0.029138 0.026315 0.164407 -0.058745 -0.004557 0.063303 20.509743 17.476528 0.051214 0.210644 23.721458 4.448954 20.331242 2.784269 2 Co -0.872264 5.071657 11.756817 0.789762 117.439837 0.25661386E+04 0.87131879E+05 17.885871 15.191209 0.678682 2.055354 0.996693 49.047125 132.093445 0.534901 0.337237 -1.210702 -0.094277 -0.020971 -0.007598 0.096879 0.021533 0.001160 -0.029147 0.026316 0.164431 -0.058754 -0.004560 0.063314 20.511572 17.478071 -0.051238 0.210631 23.723547 -4.449499 20.333098 2.784282 3 Co 3.737617 3.417893 3.278914 0.789980 117.426578 0.25657770E+04 0.87115530E+05 17.883612 15.189336 0.678925 2.055468 0.996691 49.044104 132.077259 0.534982 0.337202 -1.210748 -0.094268 0.020956 -0.007595 0.096867 -0.021532 0.001135 0.029124 0.026323 0.164428 -0.058741 -0.004563 0.063304 20.508928 17.475934 0.051272 0.210585 23.720315 4.448820 20.330535 2.784671 4 Co 6.205501 11.907443 5.198990 0.790104 117.418843 0.25655643E+04 0.87106112E+05 17.882500 15.188410 0.679033 2.055524 0.996691 49.042227 132.068605 0.535017 0.337189 -1.210765 0.094265 0.020955 0.007595 0.096864 0.021539 0.001135 -0.029125 0.026298 0.164427 -0.058740 -0.004565 0.063305 20.507635 17.474881 -0.051242 0.210602 23.718845 -4.448442 20.329177 2.784820 5 H 5.086261 8.158458 7.828496 0.081434 1.029776 0.82176725E+01 0.82252270E+02 1.758667 1.730035 -1.266217 2.267452 0.992530 3.987022 11.745995 0.448038 1.365816 -0.688713 -0.020788 -0.025367 -0.011665 0.034809 0.001545 0.003312 0.004956 0.005402 -0.015900 -0.008600 0.001012 0.007587 1.762981 1.915060 0.313509 0.165395 1.867344 0.155142 1.506538 -0.000021 6 H 5.883519 9.489619 7.563986 0.084812 0.988333 0.76257510E+01 0.75165514E+02 1.732296 1.682880 -1.272215 2.265571 0.992370 3.992510 11.800583 0.446185 1.392691 -0.683076 0.011026 0.026162 -0.021415 0.035562 -0.002259 -0.004381 -0.003298 -0.005768 -0.001329 -0.007463 0.002366 0.005098 1.752299 1.606128 0.102707 -0.161870 1.843080 -0.432636 1.807691 -0.000081 7 H 3.934524 10.735885 11.065360 0.135614 0.961441 0.69519580E+01 0.66501601E+02 1.665450 1.585813 -1.077458 2.380794 0.997435 3.484051 9.920744 0.472012 1.356526 -0.692298 0.020207 0.001370 0.026850 0.033632 -0.003973 0.012189 -0.001255 0.013131 0.012030 -0.010465 -0.006556 0.017021 1.690064 1.610763 -0.085605 0.278360 1.389013 0.026386 2.070415 0.000209 8 H 0.671444 11.921026 9.093399 0.120000 1.046205 0.79223763E+01 0.78337673E+02 1.752723 1.685038 -1.317915 2.251514 0.995571 3.752483 10.880208 0.460888 1.343987 -0.693583 -0.035152 0.013680 0.001624 0.037755 -0.007997 0.000976 0.002506 0.012604 -0.025378 -0.010166 -0.004247 0.014413 1.772599 2.055513 -0.332121 0.091831 1.633541 -0.026638 1.628744 0.000207 9 H 3.473015 9.740910 7.238434 0.127038 0.923731 0.70448915E+01 0.68439155E+02 1.686582 1.646727 -1.363334 2.239007 0.993285 3.856603 11.513588 0.436793 1.443445 -0.673421 0.009482 -0.015178 -0.029154 0.034208 -0.007218 -0.005211 0.009307 0.001783 0.011293 -0.010679 -0.004240 0.014919 1.695403 1.651102 -0.219741 -0.177815 1.547573 0.226046 1.887534 -0.000044 10 H 3.173996 0.555217 10.710983 0.101577 1.060224 0.84295634E+01 0.83720033E+02 1.701483 1.681226 -0.943864 2.407716 0.997550 3.654388 10.240383 0.490460 1.257415 -0.713108 -0.011512 -0.010957 0.019736 0.025339 0.001446 -0.001097 -0.002068 -0.012349 -0.010552 -0.005153 -0.003345 0.008498 1.690739 1.805277 0.178624 -0.283255 1.562021 -0.222829 1.704919 -0.000024 11 H 3.613167 0.721612 9.215481 0.099186 1.046179 0.79467357E+01 0.77204590E+02 1.648760 1.602528 -0.642398 2.551552 0.999758 3.428095 9.277440 0.520233 1.211864 -0.724983 0.001754 -0.001384 -0.026309 0.026404 -0.002250 0.000820 -0.001907 -0.005701 0.028782 -0.008430 -0.001550 0.009980 1.658769 1.412925 0.001067 0.216074 1.471777 0.257355 2.091604 0.000014 12 H 4.732723 0.001698 12.411651 0.120520 0.931234 0.69685564E+01 0.66658163E+02 1.628560 1.582468 -0.930364 2.439207 0.997359 3.543560 10.069302 0.475157 1.347591 -0.693879 -0.027763 -0.019520 0.011765 0.035920 0.001512 -0.002322 -0.002030 0.005412 -0.009563 -0.004617 -0.000972 0.005588 1.641392 1.820915 0.222203 -0.240331 1.510259 -0.242100 1.593002 -0.000002 13 H 5.431731 1.393984 12.248875 0.109957 0.903235 0.67691929E+01 0.64708721E+02 1.629964 1.585614 -1.099622 2.350839 0.994694 3.739764 10.854907 0.460035 1.392802 -0.683651 -0.002601 0.031814 0.004061 0.032178 -0.000848 0.004758 0.002568 0.004030 -0.011286 -0.007078 0.000883 0.006195 1.646267 1.402013 -0.110719 0.062542 2.058726 0.162113 1.478064 0.000010 14 H 1.764900 2.567240 8.276129 0.132523 0.950929 0.66479302E+01 0.61854048E+02 1.554375 1.478655 -0.765939 2.526504 0.999862 3.143017 8.361902 0.533760 1.233327 -0.720806 0.003636 -0.011717 -0.043421 0.045121 -0.012929 0.007338 0.012378 0.022966 0.049466 -0.029945 0.008854 0.021091 1.568147 1.306718 -0.079553 -0.118523 1.469267 0.329632 1.928457 0.000195 15 H 2.309021 16.756674 13.540907 0.117381 0.997741 0.69671079E+01 0.67075773E+02 1.732192 1.606368 -1.277445 2.275396 0.994899 3.739867 10.890442 0.458062 1.388893 -0.684197 0.038440 0.010572 0.017430 0.043511 0.008454 0.008351 -0.002790 -0.004581 -0.060265 -0.023125 0.004089 0.019035 1.783416 2.357191 0.133580 0.360870 1.408970 0.026069 1.584088 0.000099 16 H -0.269229 3.740496 8.895016 0.122416 1.014010 0.70452067E+01 0.67036314E+02 1.672621 1.558657 -0.864665 2.477900 0.999373 3.339860 9.220774 0.497795 1.293120 -0.706717 -0.033588 0.011092 -0.031984 0.047688 -0.007852 0.009808 0.007737 0.019553 0.046356 -0.023265 0.002337 0.020928 1.715822 2.113023 -0.193072 0.412152 1.427272 -0.118516 1.607172 0.000035 17 H 5.916091 0.923663 10.022578 0.101630 1.026849 0.80950062E+01 0.79634124E+02 1.672273 1.653691 -0.826430 2.465624 0.998338 3.593798 10.041902 0.491475 1.266842 -0.711361 0.012628 0.018407 -0.007891 0.023676 0.000839 0.003312 -0.001997 0.000654 0.006345 -0.004157 -0.000403 0.004560 1.660704 1.790333 0.225551 -0.252205 1.599032 -0.193648 1.592746 -0.000013 18 H 5.304112 16.464633 10.175180 0.107266 1.005810 0.75502715E+01 0.72212257E+02 1.587884 1.548587 -0.632160 2.560593 0.999946 3.316934 8.823235 0.537673 1.191077 -0.730223 -0.002686 -0.028254 -0.002904 0.028530 0.000421 0.000281 0.000175 -0.015505 -0.013810 -0.005543 -0.004524 0.010068 1.594262 1.325990 -0.106902 0.013738 1.978532 0.268275 1.478264 0.000000 19 H 4.314462 2.854187 9.585118 0.111221 1.026991 0.79572046E+01 0.78212834E+02 1.704511 1.664638 -0.875263 2.459225 0.997666 3.542534 10.006740 0.477176 1.305901 -0.703547 0.020385 0.008820 -0.026422 0.034517 -0.001841 -0.006529 -0.004960 0.006644 0.017372 -0.009828 -0.000947 0.010775 1.714505 1.707486 0.166037 -0.286071 1.702821 -0.313088 1.733208 0.000024 20 H 4.142135 2.694583 11.133183 0.115647 0.916991 0.68718990E+01 0.65922685E+02 1.647259 1.598102 -1.133607 2.340548 0.994578 3.715105 10.794024 0.458125 1.393682 -0.683705 0.015358 0.004215 0.030857 0.034724 -0.005451 -0.000960 0.003526 0.002992 0.002849 -0.006825 0.000089 0.006735 1.668822 1.607523 -0.031121 0.363095 1.492116 0.067925 1.906827 0.000001 21 H 0.707977 1.466994 12.799939 0.131619 0.942500 0.66309424E+01 0.62888902E+02 1.654254 1.558345 -1.112452 2.359726 0.997199 3.559664 10.200015 0.470245 1.373357 -0.687935 0.011240 0.040358 0.007802 0.042614 0.004173 0.016400 0.001286 0.003537 -0.054123 -0.025470 0.005755 0.019715 1.678243 1.386016 0.101480 -0.024714 2.307480 -0.081309 1.341233 0.000117 22 H 2.084778 3.782943 11.992842 0.111789 1.012034 0.73654681E+01 0.71171034E+02 1.694449 1.613121 -0.974499 2.425425 0.998320 3.473922 9.801165 0.478452 1.324844 -0.699446 0.015904 0.014267 0.052303 0.056498 -0.008389 0.009569 0.008714 0.011468 0.039961 -0.021213 0.002460 0.018753 1.702895 1.537046 0.013449 0.213471 1.455691 0.111620 2.115947 -0.000046 23 H -0.918216 14.892369 12.462518 0.108329 1.164170 0.85384161E+01 0.85481999E+02 1.849631 1.727847 -1.092902 2.366958 0.996459 3.607001 10.308098 0.466599 1.311187 -0.702310 -0.034734 -0.043446 -0.005250 0.055871 0.008260 0.014326 0.001253 -0.006149 -0.058002 -0.025823 0.004867 0.020956 1.877309 1.917817 0.450998 0.061982 2.205142 0.070672 1.508966 -0.000013 24 H 4.856857 16.648008 0.649407 0.081425 1.029800 0.82179084E+01 0.82255162E+02 1.758687 1.730054 -1.266205 2.267451 0.992530 3.987076 11.746164 0.448038 1.365807 -0.688715 0.020789 -0.025362 0.011666 0.034807 -0.001546 0.003312 -0.004955 0.005402 -0.015903 -0.008600 0.001011 0.007589 1.763001 1.915082 -0.313513 0.165399 1.867364 -0.155146 1.506555 -0.000037 25 H 4.059599 1.000069 0.913918 0.084825 0.988273 0.76251663E+01 0.75158407E+02 1.732241 1.682828 -1.272217 2.265584 0.992370 3.992362 11.800090 0.446187 1.392712 -0.683073 -0.011024 0.026166 0.021417 0.035565 0.002261 -0.004380 0.003298 -0.005768 -0.001328 -0.007463 0.002366 0.005097 1.752242 1.606077 -0.102704 -0.161862 1.843019 0.432615 1.807630 -0.000083 26 H 4.065331 2.246335 14.368351 0.135609 0.961483 0.69523539E+01 0.66506364E+02 1.665497 1.585857 -1.077535 2.380749 0.997435 3.484162 9.921147 0.472006 1.356524 -0.692298 -0.020207 0.001374 -0.026848 0.033630 0.003973 0.012189 0.001257 0.013132 0.012028 -0.010465 -0.006556 0.017021 1.690113 1.610809 0.085610 0.278370 1.389051 -0.026388 2.070479 0.000213 27 H 0.051912 3.431476 16.340311 0.119998 1.046222 0.79225462E+01 0.78339810E+02 1.752744 1.685058 -1.317988 2.251480 0.995570 3.752529 10.880390 0.460885 1.343990 -0.693582 0.035152 0.013682 -0.001623 0.037755 0.007996 0.000977 -0.002505 0.012604 -0.025383 -0.010167 -0.004247 0.014414 1.772621 2.055541 0.332126 0.091833 1.633559 0.026639 1.628764 0.000213 28 H 6.470103 1.251360 1.239469 0.127032 0.923745 0.70450249E+01 0.68440729E+02 1.686595 1.646738 -1.363364 2.238989 0.993286 3.856633 11.513675 0.436793 1.443437 -0.673422 -0.009483 -0.015173 0.029156 0.034208 0.007218 -0.005211 -0.009307 0.001783 0.011290 -0.010679 -0.004240 0.014919 1.695416 1.651113 0.219744 -0.177818 1.547584 -0.226050 1.887550 -0.000050 29 H 4.825860 9.044767 14.722727 0.101585 1.060187 0.84291874E+01 0.83715450E+02 1.701453 1.681198 -0.943841 2.407734 0.997550 3.654311 10.240149 0.490459 1.257428 -0.713106 0.011512 -0.010961 -0.019736 0.025341 -0.001446 -0.001097 0.002068 -0.012352 -0.010556 -0.005153 -0.003347 0.008500 1.690710 1.805244 -0.178620 -0.283248 1.561994 0.222823 1.704890 -0.000021 30 H 4.386689 9.211162 16.218229 0.099185 1.046180 0.79467481E+01 0.77204783E+02 1.648765 1.602533 -0.642398 2.551553 0.999758 3.428100 9.277475 0.520230 1.211869 -0.724982 -0.001753 -0.001389 0.026307 0.026402 0.002249 0.000821 0.001906 -0.005703 0.028777 -0.008429 -0.001549 0.009978 1.658774 1.412930 -0.001067 0.216077 1.471781 -0.257357 2.091611 0.000009 31 H 3.267133 8.491248 13.022060 0.120525 0.931233 0.69685518E+01 0.66658195E+02 1.628567 1.582474 -0.930413 2.439187 0.997358 3.543571 10.069382 0.475153 1.347602 -0.693877 0.027762 -0.019525 -0.011765 0.035922 -0.001513 -0.002321 0.002028 0.005410 -0.009563 -0.004615 -0.000972 0.005587 1.641400 1.820925 -0.222205 -0.240334 1.510265 0.242102 1.593009 0.000004 32 H 2.568125 9.883534 13.184836 0.109944 0.903259 0.67694013E+01 0.64711062E+02 1.629976 1.585626 -1.099562 2.350859 0.994694 3.739797 10.854950 0.460040 1.392780 -0.683655 0.002600 0.031812 -0.004062 0.032175 0.000848 0.004758 -0.002569 0.004027 -0.011287 -0.007079 0.000885 0.006194 1.646280 1.402024 0.110722 0.062543 2.058743 -0.162113 1.478074 0.000007 33 H 0.901718 11.056790 0.201774 0.132519 0.950923 0.66478837E+01 0.61853601E+02 1.554381 1.478660 -0.765951 2.526503 0.999862 3.143010 8.361924 0.533753 1.233344 -0.720803 -0.003636 -0.011720 0.043420 0.045120 0.012928 0.007337 -0.012378 0.022964 0.049463 -0.029943 0.008854 0.021090 1.568153 1.306722 0.079554 -0.118524 1.469273 -0.329635 1.928465 0.000177 34 H 5.690834 8.267124 11.892803 0.117378 0.997772 0.69673756E+01 0.67078952E+02 1.732220 1.606393 -1.277457 2.275383 0.994899 3.739937 10.890672 0.458061 1.388882 -0.684199 -0.038438 0.010566 -0.017430 0.043508 -0.008454 0.008352 0.002790 -0.004583 -0.060262 -0.023124 0.004089 0.019034 1.783446 2.357234 -0.133581 0.360879 1.408991 -0.026069 1.584113 0.000106 35 H 0.992584 12.230046 16.538694 0.122408 1.014001 0.70451282E+01 0.67035391E+02 1.672615 1.558652 -0.864650 2.477909 0.999373 3.339842 9.220717 0.497795 1.293126 -0.706716 0.033589 0.011090 0.031986 0.047689 0.007852 0.009809 -0.007737 0.019552 0.046354 -0.023265 0.002337 0.020928 1.715817 2.113016 0.193072 0.412151 1.427268 0.118516 1.607165 0.000010 36 H 2.083764 9.413213 15.411133 0.101624 1.026860 0.80951015E+01 0.79635143E+02 1.672271 1.653689 -0.826388 2.465637 0.998338 3.593808 10.041872 0.491482 1.266824 -0.711365 -0.012629 0.018404 0.007889 0.023673 -0.000840 0.003311 0.001997 0.000656 0.006340 -0.004156 -0.000402 0.004559 1.660702 1.790330 -0.225550 -0.252205 1.599029 0.193648 1.592746 -0.000023 37 H 2.695744 7.975083 15.258531 0.107279 1.005770 0.75499110E+01 0.72208115E+02 1.587860 1.548565 -0.632176 2.560598 0.999946 3.316861 8.823065 0.537667 1.191100 -0.730218 0.002686 -0.028258 0.002903 0.028534 -0.000421 0.000280 -0.000175 -0.015506 -0.013815 -0.005543 -0.004526 0.010069 1.594238 1.325972 0.106898 0.013738 1.978498 -0.268269 1.478243 0.000011 38 H 3.685394 11.343737 15.848593 0.111211 1.027019 0.79574775E+01 0.78216195E+02 1.704541 1.664666 -0.875282 2.459211 0.997666 3.542596 10.006962 0.477172 1.305901 -0.703547 -0.020386 0.008817 0.026422 0.034517 0.001841 -0.006530 0.004960 0.006645 0.017370 -0.009829 -0.000947 0.010776 1.714535 1.707516 -0.166042 -0.286079 1.702851 0.313097 1.733239 0.000008 39 H 3.857720 11.184133 14.300528 0.115635 0.917002 0.68719934E+01 0.65923764E+02 1.647267 1.598110 -1.133587 2.340553 0.994578 3.715123 10.794062 0.458126 1.393676 -0.683706 -0.015358 0.004211 -0.030858 0.034725 0.005451 -0.000960 -0.003526 0.002995 0.002855 -0.006826 0.000091 0.006735 1.668831 1.607531 0.031121 0.363098 1.492123 -0.067924 1.906838 -0.000009 40 H 0.015379 9.956544 12.633772 0.131604 0.942559 0.66314587E+01 0.62894866E+02 1.654302 1.558388 -1.112436 2.359717 0.997199 3.559791 10.200382 0.470247 1.373326 -0.687941 -0.011241 0.040356 -0.007802 0.042612 -0.004174 0.016401 -0.001286 0.003536 -0.054130 -0.025472 0.005756 0.019717 1.678292 1.386053 -0.101484 -0.024715 2.307555 0.081314 1.341268 0.000112 41 H -1.361423 12.272493 13.440868 0.111778 1.012012 0.73652574E+01 0.71168419E+02 1.694424 1.613098 -0.974458 2.425447 0.998320 3.473859 9.800916 0.478456 1.324844 -0.699447 -0.015906 0.014264 -0.052304 0.056500 0.008389 0.009571 -0.008714 0.011468 0.039963 -0.021213 0.002459 0.018754 1.702869 1.537023 -0.013449 0.213467 1.455671 -0.111617 2.115912 -0.000061 42 H 1.641571 6.402819 12.971192 0.108344 1.164157 0.85382972E+01 0.85480558E+02 1.849618 1.727836 -1.092901 2.366961 0.996459 3.606984 10.308053 0.466600 1.311188 -0.702310 0.034731 -0.043448 0.005248 0.055871 -0.008259 0.014325 -0.001253 -0.006150 -0.058001 -0.025822 0.004868 0.020955 1.877295 1.917803 -0.450992 0.061980 2.205125 -0.070670 1.508957 0.000006 43 H 0.246976 8.820642 9.127311 0.081433 1.029770 0.82176152E+01 0.82251452E+02 1.758651 1.730022 -1.266164 2.267474 0.992530 3.986992 11.745842 0.448043 1.365805 -0.688715 0.020790 0.025358 0.011673 0.034807 0.001548 0.003314 0.004956 0.005403 -0.015909 -0.008602 0.001010 0.007592 1.762964 1.915039 0.313500 0.165396 1.867320 0.155143 1.506533 -0.000023 44 H -0.550282 7.489481 9.391821 0.084861 0.988154 0.76240122E+01 0.75144384E+02 1.732127 1.682723 -1.272224 2.265609 0.992371 3.992070 11.799120 0.446190 1.392749 -0.683067 -0.011022 -0.026170 0.021425 0.035572 -0.002265 -0.004380 -0.003300 -0.005767 -0.001325 -0.007466 0.002368 0.005098 1.752125 1.605972 0.102693 -0.161843 1.842893 -0.432570 1.807510 -0.000070 45 H 1.398713 6.243215 5.890447 0.135576 0.961574 0.69531565E+01 0.66515680E+02 1.665567 1.585921 -1.077527 2.380724 0.997435 3.484347 9.921659 0.472011 1.356476 -0.692307 -0.020208 -0.001378 -0.026841 0.033626 -0.003976 0.012187 -0.001253 0.013130 0.012034 -0.010468 -0.006550 0.017018 1.690185 1.610875 -0.085617 0.278384 1.389105 0.026392 2.070575 0.000214 46 H 4.661793 5.058074 7.862408 0.119997 1.046158 0.79219100E+01 0.78331913E+02 1.752677 1.684995 -1.317910 2.251526 0.995571 3.752369 10.879799 0.460891 1.343998 -0.693581 0.035152 -0.013687 -0.001619 0.037758 -0.007998 0.000969 0.002509 0.012603 -0.025384 -0.010167 -0.004248 0.014415 1.772553 2.055459 -0.332108 0.091830 1.633500 -0.026641 1.628699 0.000218 47 H 1.860222 7.238190 9.717373 0.127049 0.923674 0.70443276E+01 0.68432359E+02 1.686524 1.646671 -1.363326 2.239025 0.993286 3.856440 11.513018 0.436796 1.443462 -0.673418 -0.009486 0.015169 0.029160 0.034211 -0.007216 -0.005214 0.009306 0.001777 0.011281 -0.010674 -0.004245 0.014919 1.695344 1.651039 -0.219728 -0.177808 1.547522 0.226038 1.887471 -0.000034 48 H 2.159241 16.423883 6.244824 0.101605 1.060157 0.84288602E+01 0.83711228E+02 1.701406 1.681152 -0.943734 2.407786 0.997551 3.654220 10.239771 0.490473 1.257409 -0.713110 0.011510 0.010966 -0.019729 0.025337 0.001448 -0.001096 -0.002067 -0.012355 -0.010559 -0.005153 -0.003348 0.008502 1.690662 1.805190 0.178615 -0.283233 1.561955 -0.222811 1.704839 -0.000028 49 H 1.720070 16.257488 7.740326 0.099238 1.046019 0.79452217E+01 0.77186594E+02 1.648636 1.602412 -0.642373 2.551604 0.999758 3.427779 9.276540 0.520231 1.211919 -0.724971 -0.001754 0.001397 0.026318 0.026414 -0.002250 0.000820 -0.001905 -0.005705 0.028790 -0.008432 -0.001549 0.009982 1.658644 1.412826 0.001070 0.216049 1.471673 0.257330 2.091431 0.000012 50 H 0.600514 -0.001698 4.544156 0.120535 0.931209 0.69683185E+01 0.66655370E+02 1.628536 1.582445 -0.930391 2.439202 0.997359 3.543500 10.069118 0.475158 1.347599 -0.693878 0.027762 0.019524 -0.011768 0.035922 0.001513 -0.002322 -0.002028 0.005411 -0.009559 -0.004614 -0.000973 0.005587 1.641368 1.820885 0.222200 -0.240325 1.510241 -0.242094 1.592977 -0.000003 51 H -0.098494 15.585116 4.706932 0.109946 0.903279 0.67696037E+01 0.64713545E+02 1.630003 1.585651 -1.099617 2.350831 0.994694 3.739871 10.855246 0.460035 1.392783 -0.683654 0.002603 -0.031810 -0.004065 0.032174 -0.000850 0.004759 0.002570 0.004027 -0.011290 -0.007081 0.000887 0.006194 1.646308 1.402046 -0.110725 0.062544 2.058778 0.162117 1.478099 0.000002 52 H 3.568337 14.411860 8.679678 0.132588 0.950759 0.66464176E+01 0.61836497E+02 1.554203 1.478497 -0.765989 2.526527 0.999862 3.142628 8.360650 0.533783 1.233345 -0.720803 -0.003637 0.011724 0.043430 0.045131 -0.012927 0.007334 0.012378 0.022959 0.049467 -0.029941 0.008852 0.021090 1.567972 1.306583 -0.079538 -0.118503 1.469109 0.329581 1.928226 0.000183 53 H 3.024216 0.222426 3.414900 0.117390 0.997743 0.69671266E+01 0.67076033E+02 1.732195 1.606371 -1.277502 2.275372 0.994899 3.739877 10.890496 0.458061 1.388894 -0.684196 -0.038440 -0.010571 -0.017435 0.043513 0.008454 0.008351 -0.002790 -0.004577 -0.060263 -0.023123 0.004089 0.019034 1.783419 2.357196 0.133579 0.360873 1.408971 0.026069 1.584091 0.000095 54 H 5.602466 13.238604 8.060791 0.122466 1.013877 0.70440622E+01 0.67022661E+02 1.672474 1.558530 -0.864523 2.477991 0.999374 3.339575 9.219779 0.497816 1.293119 -0.706718 0.033588 -0.011090 0.031995 0.047695 -0.007851 0.009810 0.007737 0.019549 0.046351 -0.023263 0.002335 0.020928 1.715668 2.112809 -0.193042 0.412098 1.427158 -0.118500 1.607035 0.000017 55 H -0.582854 16.055437 6.933229 0.101653 1.026793 0.80943785E+01 0.79625966E+02 1.672173 1.653595 -0.826240 2.465714 0.998340 3.593607 10.041062 0.491506 1.266794 -0.711371 -0.012628 -0.018395 0.007897 0.023669 0.000838 0.003308 -0.001997 0.000658 0.006348 -0.004154 -0.000405 0.004559 1.660604 1.790221 0.225528 -0.252185 1.598934 -0.193628 1.592659 -0.000024 56 H 0.029125 0.514467 6.780627 0.107320 1.005640 0.75486598E+01 0.72193265E+02 1.587741 1.548452 -0.632162 2.560637 0.999946 3.316577 8.822177 0.537678 1.191123 -0.730213 0.002684 0.028265 0.002915 0.028541 0.000418 0.000279 0.000177 -0.015507 -0.013814 -0.005543 -0.004527 0.010069 1.594117 1.325881 -0.106885 0.013735 1.978333 0.268241 1.478137 0.000009 57 H 1.018775 14.124913 7.370689 0.111249 1.026963 0.79569228E+01 0.78209393E+02 1.704478 1.664607 -0.875260 2.459233 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0.111808 1.012000 0.73651619E+01 0.71167244E+02 1.694402 1.613080 -0.974447 2.425454 0.998321 3.473831 9.800810 0.478462 1.324832 -0.699449 -0.015908 -0.014262 -0.052305 0.056501 -0.008390 0.009573 0.008713 0.011467 0.039967 -0.021214 0.002457 0.018756 1.702845 1.537007 0.013448 0.213461 1.455655 0.111611 2.115875 -0.000066 61 H 6.251453 2.086731 4.493289 0.108350 1.164069 0.85374510E+01 0.85469651E+02 1.849505 1.727735 -1.092820 2.367009 0.996460 3.606763 10.307149 0.466622 1.311165 -0.702316 0.034736 0.043448 0.005254 0.055874 0.008261 0.014326 0.001255 -0.006149 -0.057986 -0.025819 0.004863 0.020956 1.877179 1.917684 0.450956 0.061977 2.204977 0.070668 1.508876 -0.000003 62 H 0.476380 0.331092 16.306400 0.081437 1.029749 0.82173926E+01 0.82248737E+02 1.758635 1.730005 -1.266176 2.267475 0.992530 3.986946 11.745704 0.448042 1.365816 -0.688713 -0.020789 0.025363 -0.011672 0.034810 -0.001546 0.003313 -0.004957 0.005402 -0.015905 -0.008602 0.001012 0.007590 1.762948 1.915020 -0.313498 0.165392 1.867305 -0.155140 1.506518 -0.000031 63 H 1.273638 15.979031 16.041889 0.084842 0.988219 0.76246468E+01 0.75152106E+02 1.732190 1.682781 -1.272230 2.265592 0.992371 3.992231 11.799661 0.446188 1.392730 -0.683070 0.011024 -0.026166 -0.021423 0.035568 0.002263 -0.004381 0.003300 -0.005767 -0.001326 -0.007465 0.002367 0.005098 1.752189 1.606029 -0.102698 -0.161853 1.842961 0.432594 1.807578 -0.000088 64 H 1.267906 14.732765 2.587456 0.135582 0.961549 0.69529269E+01 0.66512934E+02 1.665540 1.585896 -1.077478 2.380753 0.997435 3.484285 9.921441 0.472014 1.356479 -0.692307 0.020207 -0.001373 0.026843 0.033626 0.003976 0.012187 0.001252 0.013129 0.012035 -0.010469 -0.006550 0.017019 1.690157 1.610850 0.085614 0.278377 1.389083 -0.026391 2.070537 0.000197 65 H 5.281325 13.547624 0.615496 0.119998 1.046143 0.79217702E+01 0.78330182E+02 1.752662 1.684981 -1.317840 2.251559 0.995572 3.752335 10.879675 0.460893 1.344000 -0.693581 -0.035153 -0.013686 0.001619 0.037758 0.007999 0.000971 -0.002509 0.012603 -0.025378 -0.010167 -0.004248 0.014415 1.772537 2.055441 0.332105 0.091828 1.633487 0.026640 1.628684 0.000200 66 H -1.136866 15.727740 15.716338 0.127054 0.923655 0.70441484E+01 0.68430219E+02 1.686506 1.646654 -1.363294 2.239045 0.993286 3.856392 11.512861 0.436796 1.443469 -0.673417 0.009485 0.015173 -0.029159 0.034212 0.007216 -0.005214 -0.009307 0.001778 0.011285 -0.010674 -0.004245 0.014919 1.695325 1.651021 0.219724 -0.177806 1.547506 -0.226035 1.887449 -0.000052 67 H 0.507377 7.934333 2.233080 0.101594 1.060220 0.84295039E+01 0.83719147E+02 1.701462 1.681206 -0.943767 2.407757 0.997551 3.654357 10.240219 0.490470 1.257394 -0.713113 -0.011510 0.010959 0.019728 0.025333 -0.001446 -0.001097 0.002067 -0.012350 -0.010554 -0.005152 -0.003346 0.008498 1.690717 1.805253 -0.178623 -0.283247 1.562005 0.222823 1.704894 -0.000028 68 H 0.946548 7.767938 0.737578 0.099237 1.046018 0.79452148E+01 0.77186543E+02 1.648639 1.602414 -0.642377 2.551602 0.999758 3.427782 9.276562 0.520229 1.211923 -0.724970 0.001753 0.001391 -0.026321 0.026416 0.002251 0.000820 0.001906 -0.005702 0.028793 -0.008432 -0.001551 0.009983 1.658646 1.412828 -0.001069 0.216049 1.471674 -0.257328 2.091435 0.000014 69 H 2.066104 8.487852 3.933747 0.120537 0.931227 0.69684917E+01 0.66657392E+02 1.628548 1.582458 -0.930367 2.439208 0.997358 3.543543 10.069244 0.475160 1.347586 -0.693880 -0.027763 0.019518 0.011766 0.035919 -0.001511 -0.002323 0.002030 0.005412 -0.009560 -0.004616 -0.000972 0.005588 1.641380 1.820898 -0.222200 -0.240327 1.510251 0.242097 1.592992 -0.000001 70 H 2.765112 7.095566 3.770971 0.109966 0.903244 0.67692845E+01 0.64709884E+02 1.629977 1.585627 -1.099674 2.350816 0.994694 3.739804 10.855084 0.460032 1.392806 -0.683649 -0.002605 -0.031814 0.004063 0.032178 0.000849 0.004758 -0.002569 0.004029 -0.011291 -0.007080 0.000885 0.006195 1.646281 1.402025 0.110721 0.062543 2.058740 -0.162113 1.478077 0.000009 71 H 4.431519 5.922310 16.754033 0.132574 0.950773 0.66465527E+01 0.61838103E+02 1.554223 1.478516 -0.765982 2.526526 0.999862 3.142672 8.360806 0.533777 1.233351 -0.720802 0.003638 0.011720 -0.043431 0.045131 0.012928 0.007335 -0.012378 0.022961 0.049468 -0.029943 0.008852 0.021090 1.567992 1.306599 0.079540 -0.118505 1.469128 -0.329585 1.928250 0.000196 72 H -0.357597 8.711976 5.063004 0.117405 0.997725 0.69669800E+01 0.67074292E+02 1.732177 1.606355 -1.277483 2.275384 0.994899 3.739834 10.890356 0.458063 1.388896 -0.684196 0.038440 -0.010575 0.017435 0.043514 -0.008454 0.008351 0.002791 -0.004576 -0.060267 -0.023125 0.004089 0.019035 1.783400 2.357167 -0.133578 0.360866 1.408958 -0.026069 1.584075 0.000101 73 H 4.340653 4.749054 0.417113 0.122454 1.013885 0.70441323E+01 0.67023566E+02 1.672492 1.558545 -0.864555 2.477977 0.999374 3.339603 9.219905 0.497810 1.293131 -0.706715 -0.033588 -0.011092 -0.031994 0.047695 0.007851 0.009809 -0.007736 0.019550 0.046352 -0.023263 0.002336 0.020928 1.715687 2.112836 0.193046 0.412104 1.427172 0.118502 1.607052 0.000029 74 H 3.249473 7.565887 1.544674 0.101664 1.026766 0.80941225E+01 0.79622990E+02 1.672161 1.653583 -0.826277 2.465707 0.998339 3.593565 10.040987 0.491501 1.266815 -0.711367 0.012626 -0.018400 -0.007900 0.023673 -0.000838 0.003309 0.001997 0.000656 0.006355 -0.004155 -0.000405 0.004560 1.660592 1.790206 -0.225526 -0.252182 1.598923 0.193626 1.592646 -0.000017 75 H 2.637493 9.004017 1.697276 0.107308 1.005687 0.75491086E+01 0.72198535E+02 1.587778 1.548487 -0.632148 2.560629 0.999946 3.316678 8.822467 0.537679 1.191106 -0.730217 -0.002685 0.028259 -0.002917 0.028536 -0.000418 0.000280 -0.000178 -0.015506 -0.013806 -0.005544 -0.004524 0.010068 1.594154 1.325909 0.106889 0.013736 1.978381 -0.268251 1.478172 -0.000004 76 H 1.647843 5.635363 1.107214 0.111246 1.026938 0.79566743E+01 0.78206346E+02 1.704455 1.664585 -0.875246 2.459245 0.997667 3.542415 10.006334 0.477182 1.305905 -0.703547 0.020385 -0.008819 -0.026429 0.034522 0.001841 -0.006531 0.004958 0.006643 0.017376 -0.009828 -0.000949 0.010778 1.714448 1.707424 -0.166028 -0.286057 1.702761 0.313072 1.733157 0.000020 77 H 1.475517 5.794967 2.655279 0.115640 0.917024 0.68722145E+01 0.65926443E+02 1.647292 1.598134 -1.133618 2.340534 0.994578 3.715194 10.794329 0.458123 1.393672 -0.683706 0.015356 -0.004213 0.030857 0.034723 0.005453 -0.000960 -0.003526 0.002992 0.002859 -0.006828 0.000091 0.006737 1.668856 1.607558 0.031122 0.363108 1.492146 -0.067925 1.906866 -0.000004 78 H 5.317858 7.022556 4.322035 0.131638 0.942483 0.66307792E+01 0.62886924E+02 1.654228 1.558322 -1.112399 2.359756 0.997200 3.559594 10.199757 0.470251 1.373349 -0.687937 0.011240 -0.040357 0.007807 0.042615 -0.004175 0.016400 -0.001287 0.003536 -0.054117 -0.025468 0.005753 0.019715 1.678216 1.385994 -0.101479 -0.024713 2.307440 0.081308 1.341213 0.000116 79 H 6.694660 4.706607 3.514939 0.111790 1.012008 0.73652343E+01 0.71168179E+02 1.694420 1.613096 -0.974481 2.425439 0.998320 3.473854 9.800918 0.478455 1.324846 -0.699446 0.015909 -0.014267 0.052305 0.056502 0.008389 0.009572 -0.008714 0.011468 0.039968 -0.021214 0.002458 0.018757 1.702865 1.537022 -0.013448 0.213466 1.455669 -0.111614 2.115903 -0.000052 80 H 3.691666 10.576281 3.984615 0.108361 1.164107 0.85378063E+01 0.85474090E+02 1.849536 1.727764 -1.092836 2.366995 0.996460 3.606842 10.307425 0.466621 1.311154 -0.702317 -0.034735 0.043445 -0.005255 0.055872 -0.008261 0.014326 -0.001255 -0.006149 -0.057986 -0.025819 0.004863 0.020955 1.877211 1.917719 -0.450966 0.061978 2.205015 -0.070668 1.508899 -0.000016 81 C 3.882550 10.087283 9.169700 0.282171 29.747949 0.34349297E+03 0.76261720E+04 8.539180 6.337610 -0.001968 2.026291 0.999789 24.771881 69.580077 0.629148 0.438495 -1.048813 0.048792 -0.030583 0.005111 0.057811 -0.022556 -0.011684 0.007972 0.030741 -0.032516 -0.022200 -0.014660 0.036860 10.246418 12.807458 -5.256502 -0.250469 8.272809 1.561920 9.658989 0.000236 82 C 5.674717 8.817247 8.230349 -0.027741 25.584636 0.36866036E+03 0.84165036E+04 7.890845 6.559126 -0.353749 1.902731 0.997395 27.946257 82.301727 0.613062 0.437620 -1.038665 0.004247 0.017053 0.092266 0.093924 -0.027657 -0.021118 0.018932 0.012932 -0.007591 -0.027407 -0.018739 0.046146 9.186133 12.671286 -3.411447 -0.756332 8.277042 0.004186 6.610070 -0.000055 83 C 3.428891 10.752864 10.283697 -0.242410 36.902889 0.49892252E+03 0.12192074E+05 9.710573 7.529004 -0.110078 1.918854 0.999393 31.581640 93.857619 0.588286 0.426062 -1.053644 -0.019589 0.019650 0.007259 0.028680 0.030759 0.037343 -0.020840 -0.003421 -0.037109 -0.060882 0.019829 0.041052 11.103027 11.605697 -4.669879 -1.883466 9.051768 3.217896 12.651617 0.000680 84 C 1.489223 11.479230 9.106964 -0.186686 35.007125 0.49737535E+03 0.12200957E+05 9.508239 7.615170 -0.245543 1.875207 0.999252 31.875578 96.353208 0.571071 0.437226 -1.042037 0.011124 -0.019257 0.004454 0.022681 0.000318 -0.008447 -0.006152 0.009190 -0.122516 -0.042535 0.016335 0.026200 10.571414 9.161666 -1.730396 1.764260 6.971321 1.835774 15.581254 0.000905 85 C 1.956229 10.853041 7.959056 0.003942 35.627989 0.46098097E+03 0.10988980E+05 9.529756 7.250213 -0.153494 1.957684 0.998905 27.827507 80.351660 0.600872 0.427612 -1.057991 0.035622 -0.014895 0.038874 0.054790 -0.002158 -0.014305 0.004972 0.008045 -0.031227 -0.018541 0.000689 0.017852 11.195694 12.304901 -3.265871 3.457363 7.493808 0.194702 13.788374 0.002625 86 C 1.160783 10.934540 6.683979 0.577202 22.430959 0.25953601E+03 0.54480127E+04 7.423572 5.782654 -0.132822 2.010460 0.999181 22.994742 65.742527 0.603917 0.483157 -1.009451 -0.053126 0.008917 -0.043292 0.069109 0.046743 -0.024966 -0.029090 -0.057867 -0.150598 -0.061959 -0.028202 0.090161 8.453082 9.513210 -2.273870 2.342895 5.997454 0.120465 9.848581 0.001724 87 C 3.155970 10.160293 8.004836 -0.245346 34.507982 0.51962661E+03 0.12867542E+05 9.382026 7.755794 -0.227665 1.885295 0.998322 32.091524 96.983751 0.569783 0.434103 -1.045487 -0.033085 0.015033 -0.012198 0.038333 0.010374 -0.033995 0.012317 -0.022451 -0.022044 -0.045695 0.018908 0.026787 10.458572 13.212129 -4.197673 2.324218 7.913409 -0.218372 10.250177 -0.000054 88 C 2.232056 11.449007 10.263350 -0.000287 38.102310 0.44470942E+03 0.10469398E+05 9.837759 7.025592 -0.049466 1.984613 0.999385 27.527451 78.087755 0.625086 0.416218 -1.068912 0.018362 -0.021909 -0.038170 0.047687 -0.000835 0.012191 0.006316 0.022622 -0.040061 -0.020070 -0.002163 0.022233 12.031126 9.982799 -3.424286 -0.786743 8.783112 4.399442 17.327466 0.001169 89 C 1.767559 12.190994 11.490950 0.556114 24.502391 0.27021018E+03 0.57044821E+04 7.800017 5.815588 -0.152746 1.992612 0.999347 23.188088 65.540079 0.618123 0.469372 -1.021245 -0.003442 0.036671 0.046147 0.059043 0.036975 0.000446 -0.066402 -0.076784 -0.082909 -0.073327 -0.024905 0.098232 9.293582 7.765418 -1.858406 -1.200716 7.269348 4.409886 12.845980 -0.000691 90 C 3.833684 0.962715 10.129399 -0.195697 25.886682 0.41263052E+03 0.95922719E+04 7.623523 6.727238 0.046264 2.006637 0.999291 28.936490 83.206095 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31.513328 0.50850059E+03 0.12036823E+05 7.811136 6.929404 0.586912 2.227029 0.998332 27.645527 71.754296 0.730725 0.354105 -1.144637 0.018068 -0.004091 -0.006655 0.019685 -0.007625 -0.043130 -0.033853 0.013329 -0.157081 -0.081925 0.029513 0.052412 8.319264 9.530950 -2.462608 -1.705262 7.521293 1.922265 7.905548 0.023111 176 O 1.571643 10.411584 5.651370 -0.575881 32.597105 0.53879607E+03 0.12917470E+05 7.936982 7.129708 0.866288 2.322267 0.997348 27.679625 71.894837 0.722109 0.353794 -1.146869 -0.012932 0.007117 0.024111 0.028271 0.047490 -0.064380 0.021479 -0.074761 -0.015999 -0.103923 0.038540 0.065383 8.198550 7.498007 -1.128464 -1.453836 6.918123 2.382215 10.179521 0.007689 177 O 2.621050 12.378783 12.430980 -0.569237 36.064480 0.56351850E+03 0.13703934E+05 8.646129 7.314992 0.333160 2.143041 0.997032 28.158405 74.392092 0.707324 0.356083 -1.141565 -0.022426 0.009847 -0.027153 0.036567 0.012175 0.032960 0.017596 -0.020866 0.110388 -0.043187 -0.014039 0.057226 9.663157 7.701147 -0.138964 2.138215 8.010323 3.653069 13.278001 0.048944 178 O 2.940473 0.918400 16.088178 -0.199344 28.697625 0.35760122E+03 0.77548796E+04 7.564594 5.843937 0.490755 2.295924 0.998760 22.452897 55.854374 0.788654 0.358132 -1.140936 0.041666 -0.011603 0.174980 0.180246 0.123313 -0.073714 -0.060206 0.083204 -0.032690 -0.125132 -0.057187 0.182319 9.159047 13.149548 5.625242 -2.138424 8.001207 -1.417221 6.326386 0.000115 179 O 2.598818 3.106836 1.717284 -0.568993 41.718210 0.61523435E+03 0.15273907E+05 9.538936 7.660433 0.308300 2.151248 0.994912 27.875213 74.095509 0.689762 0.357682 -1.141759 -0.027264 -0.027616 0.016801 0.042287 0.029443 0.007012 0.025345 0.036887 -0.102568 -0.048854 -0.006961 0.055815 11.117346 15.704073 4.629249 3.671792 9.099151 1.926510 8.548815 0.048886 180 O 0.107593 4.142561 13.860864 -0.560560 31.514439 0.50852278E+03 0.12037483E+05 7.811305 6.929542 0.586892 2.227010 0.998333 27.646117 71.756281 0.730720 0.354103 -1.144638 -0.018088 -0.004074 0.006633 0.019692 0.007629 -0.043136 0.033848 0.013334 -0.157062 -0.081923 0.029509 0.052414 8.319456 9.531161 2.462669 -1.705312 7.521447 -1.922340 7.905760 0.023150 181 O 1.094976 1.922034 2.826533 -0.575899 32.596813 0.53878959E+03 0.12917271E+05 7.936923 7.129656 0.866344 2.322284 0.997349 27.679540 71.894404 0.722113 0.353793 -1.146870 0.012937 0.007141 -0.024101 0.028271 -0.047493 -0.064377 -0.021477 -0.074751 -0.015985 -0.103918 0.038538 0.065381 8.198491 7.497945 1.128450 -1.453812 6.918077 -2.382198 10.179451 0.007693 182 O 5.378805 3.889233 13.002730 -0.569251 36.065581 0.56353859E+03 0.13704545E+05 8.646267 7.315090 0.333251 2.143058 0.997033 28.158961 74.393889 0.707324 0.356079 -1.141567 0.022445 0.009879 0.027139 0.036577 -0.012186 0.032970 -0.017594 -0.020876 0.110420 -0.043204 -0.014037 0.057241 9.663330 7.701267 0.138975 2.138246 8.010452 -3.653166 13.278272 0.048960 183 O 0.273854 7.571150 7.610275 -0.199379 28.698759 0.35761754E+03 0.77553224E+04 7.564770 5.844052 0.490832 2.295932 0.998761 22.453448 55.856076 0.788650 0.358130 -1.140937 0.041666 0.011583 0.175008 0.180272 -0.123314 -0.073719 0.060209 0.083198 -0.032718 -0.125128 -0.057199 0.182326 9.159279 13.149908 -5.625434 -2.138488 8.001436 1.417266 6.326492 0.000125 184 O 5.265436 5.382714 10.195188 -0.568994 41.716886 0.61521163E+03 0.15273174E+05 9.538639 7.660215 0.308480 2.151309 0.994912 27.874911 74.093852 0.689783 0.357675 -1.141767 -0.027244 0.027596 0.016862 0.042286 -0.029448 0.007008 -0.025345 0.036890 -0.102675 -0.048877 -0.006957 0.055834 11.116980 15.703546 -4.629095 3.671602 9.098889 -1.926406 8.548504 0.048872 185 O 4.717474 4.346989 5.382960 -0.560545 31.511539 0.50846329E+03 0.12035698E+05 7.810781 6.929100 0.587118 2.227107 0.998333 27.644858 71.751425 0.730750 0.354100 -1.144643 -0.018058 0.004085 0.006727 0.019699 -0.007621 -0.043103 -0.033862 0.013357 -0.157029 -0.081902 0.029500 0.052402 8.318868 9.530578 -2.462482 -1.705161 7.520892 1.922107 7.905134 0.023152 186 O 3.761594 6.567516 11.304437 -0.575889 32.596570 0.53878403E+03 0.12917100E+05 7.936876 7.129615 0.866377 2.322297 0.997349 27.679407 71.893871 0.722116 0.353793 -1.146871 0.012971 -0.007177 -0.024073 0.028272 0.047493 -0.064367 0.021484 -0.074729 -0.015972 -0.103907 0.038537 0.065370 8.198444 7.497939 -1.128455 -1.453814 6.918037 2.382185 10.179357 0.007713 187 O 2.712187 4.600317 4.524827 -0.569240 36.065201 0.56353147E+03 0.13704331E+05 8.646253 7.315082 0.333147 2.143032 0.997032 28.158694 74.393117 0.707318 0.356083 -1.141564 0.022401 -0.009853 0.027198 0.036587 0.012162 0.032941 0.017601 -0.020852 0.110390 -0.043165 -0.014049 0.057214 9.663322 7.701219 -0.138984 2.138201 8.010445 3.653189 13.278302 0.048993 188 O 2.392764 16.060700 0.867629 -0.199372 28.698482 0.35761388E+03 0.77552258E+04 7.564741 5.844036 0.490758 2.295913 0.998761 22.453290 55.855677 0.788648 0.358132 -1.140936 -0.041666 0.011607 -0.174997 0.180263 0.123315 -0.073718 -0.060200 0.083201 -0.032722 -0.125127 -0.057195 0.182322 9.159236 13.149841 5.625388 -2.138485 8.001383 -1.417258 6.326483 0.000098 189 O 2.734419 13.872264 15.238523 -0.568997 41.717336 0.61522033E+03 0.15273461E+05 9.538779 7.660326 0.308362 2.151272 0.994912 27.874959 74.094437 0.689770 0.357680 -1.141761 0.027256 0.027603 -0.016835 0.042288 0.029445 0.007014 0.025345 0.036881 -0.102633 -0.048866 -0.006959 0.055825 11.117143 15.703785 4.629163 3.671666 9.099026 1.926440 8.548619 0.048850 190 O 5.225644 12.836539 3.094943 -0.560525 31.511194 0.50845691E+03 0.12035506E+05 7.810719 6.929052 0.587144 2.227120 0.998332 27.644681 71.750771 0.730754 0.354099 -1.144644 0.018051 0.004103 -0.006737 0.019699 0.007617 -0.043097 0.033863 0.013346 -0.157034 -0.081898 0.029503 0.052396 8.318795 9.530502 2.462461 -1.705137 7.520845 -1.922071 7.905039 0.023108 191 O 4.238261 15.057066 14.129274 -0.575877 32.595883 0.53876973E+03 0.12916674E+05 7.936785 7.129536 0.866327 2.322290 0.997348 27.679012 71.892657 0.722118 0.353794 -1.146869 -0.012955 -0.007149 0.024076 0.028260 -0.047494 -0.064374 -0.021484 -0.074747 -0.015981 -0.103919 0.038541 0.065378 8.198346 7.497836 1.128438 -1.453813 6.917966 -2.382162 10.179235 0.007681 192 O -0.045568 13.089867 3.953077 -0.569225 36.065314 0.56353428E+03 0.13704418E+05 8.646287 7.315114 0.333074 2.143011 0.997032 28.158699 74.393218 0.707315 0.356085 -1.141563 -0.022401 -0.009827 -0.027203 0.036584 -0.012152 0.032936 -0.017605 -0.020850 0.110376 -0.043156 -0.014051 0.057207 9.663356 7.701250 0.138982 2.138209 8.010488 -3.653204 13.278331 0.048980 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 12.000832 The total net atomic charge of the unit cell is -0.000004 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= 444 The rms potential error without charges in kcal/mol is= 4.41986 The rms potential error with partial charges in kcal/mol is= 1.37913 The RRMSE value at monopole order= 0.31203 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.38280 The RRMSE value at monopole order with cloud penetration is= 0.31286 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.51329 The RRMSE value at dipole order= 0.11613 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.51120 The RRMSE value at dipole order with cloud penetration= 0.11566 ****************************************************** 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.