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0.033265 0.853677 Cu 4.869734 16.023851 0.429008 0.832672 Cu 18.692709 17.404707 19.922769 0.882761 Cu -0.006372 16.130958 22.251915 0.871257 H 2.483315 19.269983 4.095075 0.136472 H 2.563906 17.499903 7.759995 0.152490 H 4.415615 15.768127 4.619864 0.131801 H 5.483909 14.841486 6.277394 0.091513 H 4.160724 13.987954 6.013566 0.091027 H 4.117617 14.185894 9.239728 0.131933 H 6.441625 10.938632 9.985330 0.134537 H 6.265451 12.497608 6.237247 0.132946 H 12.439065 7.500168 3.567418 0.135258 H 14.963613 4.428893 4.235592 0.147660 H 12.729566 5.894694 7.275354 0.132697 H 13.248720 3.910831 8.092648 0.088283 H 14.444459 4.911453 8.422434 0.086559 H 15.855732 2.103882 7.407268 0.129651 H 16.288672 0.441245 11.080791 0.137142 H 13.923432 3.678699 10.570341 0.130219 H 0.419821 2.251932 15.241823 0.135357 H 2.490812 5.674483 14.576517 0.133701 H 17.208904 5.771347 14.797330 0.121152 H 1.075791 7.622357 15.161528 0.118442 H 1.100155 7.377863 13.584293 0.116409 H 11.848692 -1.767013 14.656813 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8.379418 -0.527649 O 7.941923 10.748159 6.391529 -0.538759 O 10.882542 7.521159 7.119351 -0.536247 O 10.909718 8.596031 5.157271 -0.534211 O 13.561524 6.778854 1.510131 -0.515174 O 14.812927 4.943381 1.856835 -0.542150 O 14.570031 4.058463 6.718447 -0.203149 O 17.475041 0.262083 7.384900 -0.531164 O 17.557318 -0.782913 9.361892 -0.525803 O 14.049565 3.037170 12.905795 -0.529550 O 15.256175 1.166854 13.203749 -0.538828 O 15.660628 3.958730 14.952759 -0.535634 O 16.674195 1.994898 15.384348 -0.531258 O 2.881957 1.857205 15.012407 -0.524309 O 3.941068 3.771395 14.492207 -0.546421 O 13.336058 0.178513 14.911178 -0.520432 O 12.195794 2.107463 14.701549 -0.527693 O 7.362607 1.991716 14.332189 -0.527055 O 6.279132 0.027603 14.457221 -0.534846 O 13.727765 14.108888 12.050360 -0.536776 O 12.801723 12.064546 12.373550 -0.527626 O 10.618655 9.891206 8.517068 -0.526696 O 10.621654 10.962795 6.539789 -0.529760 O 13.301197 15.017401 7.125660 -0.204072 O 14.628318 18.757189 2.321116 -0.532215 O 13.621873 16.777642 2.707682 -0.526448 O 17.289308 20.768592 5.959080 -0.527967 O 17.312922 19.737164 7.946969 -0.538677 O 1.511542 0.104664 7.219147 -0.536354 O 1.538718 -0.970208 9.181227 -0.534154 O 4.190524 0.846969 12.828367 -0.516294 O 5.441927 2.682442 12.481663 -0.543700 O 5.199031 3.567360 7.620051 -0.203281 O 8.104041 7.363740 6.953598 -0.531107 O 8.186318 8.408736 4.976606 -0.526061 O 4.678565 4.588653 1.432703 -0.529517 O 5.885175 6.458969 1.134749 -0.538776 O 6.289628 -3.940761 28.062735 -0.535803 O 7.303195 -1.976929 27.631146 -0.530926 O 12.252957 -1.839236 28.003087 -0.524420 O 13.312068 -3.753426 28.523287 -0.545468 O 3.965058 -0.160544 28.104316 -0.520392 O 2.824794 -2.089494 28.313945 -0.527482 O 16.733607 5.634107 0.006309 -0.525628 O 15.650132 -0.009634 28.558273 -0.534338 O 14.385235 -1.124789 26.388858 -0.536687 O 15.311277 -3.169131 26.712048 -0.527736 O 17.494345 -5.342471 22.855566 -0.527581 O 17.491346 -4.270882 20.878287 -0.530938 O 14.811803 -0.216276 21.464158 -0.203985 O 13.484682 3.523512 16.659614 -0.532315 O 14.491127 1.543965 17.046180 -0.526436 O 10.823692 5.534915 20.297578 -0.527703 O 10.800078 4.503487 22.285467 -0.539613 O 7.859458 7.730487 21.557645 -0.537310 O 7.832282 6.655615 23.519725 -0.535137 O 5.180476 8.472792 27.166865 -0.507491 O 3.929073 10.308265 26.820161 -0.534059 O 4.171969 11.193183 21.958549 -0.203022 O 1.266959 14.989563 21.292096 -0.532526 O 1.184682 16.034559 19.315104 -0.526996 O 4.692435 12.214476 15.771201 -0.529391 O 3.485825 14.084792 15.473247 -0.538714 O 3.081372 11.292916 13.724237 -0.535615 O 2.067805 13.256748 13.292648 -0.531163 O 15.860043 13.394441 13.664589 -0.524580 O 14.800932 11.480251 14.184789 -0.545312 O 5.405942 15.073133 13.765818 -0.520350 O 6.546206 13.144183 13.975447 -0.527614 O 11.379393 13.259930 14.344807 -0.525741 O 12.462868 15.224043 14.219775 -0.534109 O 5.014235 1.142758 16.626636 -0.537061 O 5.940277 3.187100 16.303446 -0.528608 O 8.123345 5.360440 20.159928 -0.527489 O 8.120346 4.288851 22.137207 -0.531044 O 5.440803 0.234245 21.551336 -0.204248 O 4.113682 -3.505543 26.355880 -0.532347 O 5.120127 -1.525996 25.969314 -0.526402 O 1.452692 -5.516946 22.717916 -0.528019 O 1.429078 -4.485518 20.730027 -0.539670 O 17.230458 15.146982 21.457849 -0.537531 O 17.203282 16.221854 19.495769 -0.534904 O 14.551476 14.404677 15.848629 -0.515063 O 13.300073 12.569204 16.195333 -0.542108 O 13.542969 11.684286 21.056945 -0.203399 O 10.637959 7.887906 21.723398 -0.532482 O 10.555682 6.842910 23.700390 -0.527309 O 14.063435 10.662993 27.244293 -0.529506 O 12.856825 8.792677 27.542247 -0.538787 O 12.452372 19.192407 0.614261 -0.535367 O 11.438805 17.228575 1.045850 -0.530784 O 6.489043 17.090882 0.673909 -0.517701 O 5.429932 19.005072 0.153709 -0.537921 O 14.776942 15.412190 0.572680 -0.520093 O 15.917206 17.341140 0.363051 -0.527500 O 2.008393 17.225393 -0.006309 -0.517936 O 3.091868 15.261280 0.118723 -0.526782 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 Cu 15.039705 1.024128 15.192786 0.866642 49.851313 0.74023390E+03 0.18634329E+05 11.830366 9.408680 1.029084 2.263038 0.996493 39.717646 95.651358 0.542552 0.448456 -1.114463 0.065311 -0.119586 0.024479 0.138440 0.068046 -0.016700 0.024902 0.088859 0.201488 -0.119619 0.047368 0.072251 15.344825 18.517396 5.816099 -1.622400 10.702337 0.702612 16.814741 0.641891 2 Cu 13.744071 3.353183 14.772668 0.865273 50.302657 0.74445488E+03 0.18769292E+05 11.904400 9.437492 1.030744 2.262161 0.996482 39.788782 95.930198 0.541490 0.448648 -1.114222 -0.061062 0.121104 -0.025240 0.137956 0.078275 -0.011961 0.025339 0.100737 0.135436 -0.120380 0.049747 0.070634 15.488429 15.786982 4.209528 -2.858892 10.002676 1.073394 20.675628 -0.651079 3 Cu 5.762978 3.093103 14.371763 0.877428 49.211468 0.72205363E+03 0.18057328E+05 11.700612 9.264096 1.134659 2.299018 0.996575 39.501023 94.702200 0.549483 0.445726 -1.116579 0.066907 0.132184 -0.026451 0.150495 -0.073630 0.013118 0.022143 0.098391 0.153142 -0.117988 0.054807 0.063181 15.225222 17.122015 -4.978412 2.231877 10.113248 0.791198 18.440402 0.719766 4 Cu 4.501266 0.790174 14.767506 0.869536 49.415732 0.73382506E+03 0.18426204E+05 11.747580 9.351165 1.067533 2.275356 0.996468 39.656065 95.269197 0.545874 0.446859 -1.115862 -0.065000 -0.127684 0.024691 0.145389 -0.068263 0.015403 0.023376 0.093234 0.169007 -0.115353 0.053523 0.061830 15.242544 17.054962 -5.050662 2.170371 10.200393 0.760844 18.472276 0.718638 5 Cu 9.420291 9.778884 5.584271 0.875981 49.321010 0.71700118E+03 0.17897937E+05 11.708343 9.226428 1.119327 2.296024 0.996607 39.415974 94.383840 0.551118 0.445224 -1.116993 0.001635 0.075398 -0.124472 0.145537 -0.002842 0.000260 0.076815 0.043769 -0.226560 -0.119218 0.057266 0.061951 15.263332 17.599772 -0.147672 0.062865 17.557184 5.933479 10.633039 -0.667740 6 Cu 9.377372 8.505135 7.913417 0.863817 49.384197 0.73767455E+03 0.18552001E+05 11.751691 9.387119 1.031350 2.265096 0.996167 39.708863 95.553345 0.543687 0.447952 -1.114887 -0.002842 -0.076492 0.127598 0.148796 -0.001002 0.002584 0.072961 0.042886 -0.225218 -0.115563 0.056484 0.059078 15.146464 17.657651 -0.336902 0.036642 17.447908 5.562555 10.333833 0.649098 7 Cu 5.668705 -1.006159 27.822708 0.866799 49.816136 0.73972860E+03 0.18618097E+05 11.823909 9.404789 1.030351 2.263498 0.996497 39.710948 95.620618 0.542733 0.448391 -1.114524 0.065402 0.119788 -0.024520 0.138665 -0.068027 0.016652 0.024881 0.088859 0.201142 -0.119537 0.047414 0.072123 15.333890 18.501590 -5.808739 1.621686 10.694292 0.702259 16.805788 0.642183 8 Cu 4.373071 -3.335214 28.242826 0.865689 50.263389 0.74380713E+03 0.18748489E+05 11.897325 9.432592 1.032041 2.262666 0.996487 39.778853 95.888278 0.541710 0.448573 -1.114292 -0.061070 -0.121210 0.025243 0.138053 -0.078352 0.011917 0.025298 0.100742 0.134767 -0.120324 0.049511 0.070813 15.477580 15.774550 -4.204138 2.857281 9.994805 1.072829 20.663387 -0.652419 9 Cu 15.133978 4.532720 -0.033265 0.872957 49.589819 0.72881502E+03 0.18274110E+05 11.772945 9.319584 1.030661 2.266366 0.996134 39.590230 95.128077 0.546613 0.446897 -1.115532 0.065720 -0.129700 0.025831 0.147676 0.073647 -0.013074 0.022002 0.098295 0.153656 -0.118013 0.054920 0.063093 15.322074 17.230258 5.009684 -2.248733 10.174987 0.795478 18.560976 -0.658958 10 Cu 13.872266 -0.772205 28.247988 0.859230 50.255106 0.74844924E+03 0.18896059E+05 11.902415 9.465306 1.025227 2.260495 0.996258 39.868252 96.201448 0.540454 0.448888 -1.114026 -0.064152 0.125635 -0.024417 0.143163 0.068921 -0.015404 0.023354 0.093833 0.170089 -0.116208 0.054035 0.062173 15.456657 17.297541 5.128262 -2.208421 10.335711 0.770837 18.736719 0.650845 11 Cu 0.049291 -2.153061 8.754227 0.876041 49.294722 0.71665365E+03 0.17886889E+05 11.703669 9.223820 1.120128 2.296336 0.996611 39.410789 94.361644 0.551235 0.445188 -1.117028 0.001641 -0.075532 0.124582 0.145700 0.002772 -0.000310 0.076734 0.043696 -0.226372 -0.119100 0.057293 0.061807 15.255671 17.591411 0.150098 -0.061891 17.547505 5.928913 10.628097 0.653646 12 Cu 0.006372 -0.879312 6.425081 0.863745 49.408888 0.73802537E+03 0.18563239E+05 11.756115 9.389743 1.030564 2.264793 0.996163 39.713935 95.575281 0.543571 0.447989 -1.114851 -0.002857 0.076370 -0.127487 0.148639 0.000877 -0.002635 0.073038 0.042886 -0.225503 -0.115689 0.056518 0.059172 15.153251 17.666328 0.339395 -0.035907 17.455259 5.565977 10.338166 -0.662631 13 Cu 3.702295 14.227518 13.484210 0.866525 49.853615 0.74029291E+03 0.18636196E+05 11.830703 9.409070 1.029080 2.263011 0.996494 39.719309 95.656506 0.542539 0.448457 -1.114462 -0.065358 0.119675 -0.024503 0.138543 0.068024 -0.016723 0.024969 0.088890 0.201288 -0.119601 0.047393 0.072208 15.345128 18.517637 5.815152 -1.622857 10.701864 0.702580 16.815883 0.641584 14 Cu 4.997929 11.898463 13.904328 0.865690 50.252055 0.74364083E+03 0.18743142E+05 11.895300 9.431326 1.032408 2.262810 0.996487 39.776610 95.878125 0.541768 0.448553 -1.114311 0.061127 -0.121260 0.025214 0.138117 0.078272 -0.011944 0.025314 0.100677 0.134922 -0.120274 0.049574 0.070701 15.475208 15.773867 4.204444 -2.856505 9.994355 1.073253 20.657402 -0.652235 15 Cu 12.979022 12.158543 14.305233 0.873047 49.576108 0.72858551E+03 0.18266766E+05 11.770463 9.317802 1.031191 2.266564 0.996136 39.586951 95.113501 0.546698 0.446866 -1.115560 -0.065762 -0.129745 0.025803 0.147730 -0.073570 0.013090 0.022010 0.098221 0.153887 -0.117970 0.054992 0.062978 15.319065 17.227550 -5.009610 2.247903 10.174031 0.795594 18.555614 0.645834 16 Cu 14.240734 14.461472 13.909490 0.859152 50.262884 0.74855545E+03 0.18899480E+05 11.903862 9.466128 1.025001 2.260409 0.996258 39.869767 96.208145 0.540416 0.448902 -1.114013 0.064158 0.125640 -0.024467 0.143179 -0.068886 0.015442 0.023365 0.093743 0.170233 -0.116187 0.053957 0.062229 15.459420 17.301386 -5.130840 2.208122 10.338451 0.770559 18.738422 -0.663765 17 Cu 9.321709 5.472762 23.092725 0.882586 48.786997 0.70782495E+03 0.17605714E+05 11.608356 9.152282 1.152009 2.307096 0.996766 39.284281 93.789513 0.554899 0.443776 -1.118307 -0.001708 -0.076718 0.126426 0.147892 -0.002974 0.000261 0.076623 0.043817 -0.226418 -0.119030 0.057054 0.061976 15.125774 17.441864 -0.142995 0.063304 17.395687 5.874736 10.539770 0.725516 18 Cu 9.364628 6.746511 20.763579 0.871389 48.782567 0.72704122E+03 0.18211176E+05 11.638930 9.302703 1.137112 2.298930 0.996567 39.558676 94.878879 0.547818 0.446365 -1.116314 0.002749 0.077984 -0.129326 0.151044 -0.001089 0.002639 0.072681 0.042747 -0.224795 -0.115221 0.056294 0.058927 14.992437 17.478042 -0.329673 0.038144 17.266612 5.499729 10.232657 0.717936 19 Cu 13.073295 16.257805 0.854288 0.866842 49.790594 0.73936887E+03 0.18606556E+05 11.819293 9.402074 1.031251 2.263824 0.996499 39.706329 95.599343 0.542855 0.448350 -1.114562 -0.065489 -0.120015 0.024596 0.138915 -0.068059 0.016589 0.024882 0.088845 0.200524 -0.119455 0.047549 0.071906 15.326342 18.489540 -5.802388 1.621562 10.687947 0.701643 16.801538 -0.654975 20 Cu 14.368929 18.586860 0.434170 0.866199 50.192322 0.74267376E+03 0.18712092E+05 11.884578 9.424032 1.034454 2.263600 0.996495 39.761971 95.815943 0.542095 0.448442 -1.114415 0.061198 0.121472 -0.025273 0.138345 -0.078370 0.011874 0.025242 0.100591 0.134080 -0.120171 0.049268 0.070903 15.458910 15.753757 -4.196199 2.853934 9.982934 1.072283 20.640038 0.640442 21 Cu 3.608022 18.326780 0.033265 0.853677 50.932494 0.75313755E+03 0.19055343E+05 12.017698 9.507801 0.959610 2.240774 0.995904 39.966431 96.727849 0.537832 0.450108 -1.112615 -0.064576 0.127112 -0.025142 0.144774 0.072697 -0.012868 0.021590 0.097014 0.152623 -0.116595 0.054462 0.062134 15.650377 17.602310 5.121373 -2.305175 10.388461 0.809310 18.960359 0.004068 22 Cu 4.869734 16.023851 0.429008 0.832672 52.186192 0.78323997E+03 0.20022143E+05 12.249968 9.727779 0.939292 2.228633 0.995986 40.402605 98.449749 0.528843 0.453068 -1.110236 0.063353 -0.123583 0.024138 0.140957 0.068706 -0.015181 0.023089 0.093191 0.168625 -0.115528 0.053928 0.061600 15.929759 17.832561 5.297410 -2.290085 10.641568 0.790764 19.315148 -0.001828 23 Cu 18.692709 17.404707 19.922769 0.882761 48.757805 0.70740169E+03 0.17592276E+05 11.602999 9.148941 1.153036 2.307478 0.996771 39.278278 93.762571 0.555064 0.443718 -1.118361 -0.001676 0.076828 -0.126492 0.148005 0.002886 -0.000310 0.076563 0.043746 -0.226124 -0.118907 0.057095 0.061812 15.117659 17.433051 0.145439 -0.062670 17.385604 5.870277 10.534324 0.725859 24 Cu -0.006372 16.130958 22.251915 0.871257 48.824016 0.72763368E+03 0.18230074E+05 11.646398 9.307155 1.135736 2.298403 0.996563 39.567260 94.915910 0.547618 0.446429 -1.116253 0.002766 -0.077794 0.129163 0.150806 0.001042 -0.002712 0.072793 0.042801 -0.224901 -0.115346 0.056352 0.058994 15.004135 17.492751 0.332645 -0.036938 17.279959 5.505518 10.239695 0.718375 25 H 2.483315 19.269983 4.095075 0.136472 1.165368 0.87821885E+01 0.87153304E+02 1.744843 1.667954 -1.199160 2.320899 0.996172 3.366056 9.094866 0.519551 1.187945 -0.731339 -0.012205 0.033236 -0.025997 0.043925 -0.004988 0.004555 -0.011104 -0.012967 0.000290 -0.008993 -0.007764 0.016757 1.767123 1.514396 -0.249134 -0.002104 1.919540 -0.221524 1.867432 -0.000259 26 H 2.563906 17.499903 7.759995 0.152490 1.163347 0.85811217E+01 0.84463694E+02 1.739844 1.647927 -1.113939 2.375317 0.997204 3.206342 8.560690 0.524345 1.186760 -0.733276 -0.010738 -0.001205 0.039344 0.040801 0.001218 -0.004305 -0.004038 -0.000574 0.048427 -0.009385 -0.008183 0.017568 1.770627 1.528184 -0.177306 -0.225594 1.613068 0.020255 2.170630 0.000217 27 H 4.415615 15.768127 4.619864 0.131801 1.196040 0.89892806E+01 0.90103944E+02 1.791318 1.695114 -1.384044 2.219460 0.995364 3.573271 9.835875 0.509780 1.198682 -0.726666 0.020781 -0.024010 -0.019401 0.037212 -0.011047 -0.007125 0.005393 -0.005434 -0.008279 -0.011014 -0.005629 0.016642 1.840180 1.634748 -0.421931 -0.095940 2.002884 -0.025244 1.882908 0.000002 28 H 5.483909 14.841486 6.277394 0.091513 1.414808 0.11567081E+02 0.12166725E+03 1.936021 1.868640 -0.973818 2.400820 0.997684 3.516952 9.447806 0.514396 1.132032 -0.748152 0.030997 0.017944 -0.005492 0.036235 0.003122 -0.004164 0.004176 -0.000695 -0.023544 -0.010837 0.003760 0.007077 1.970863 2.115141 0.111652 -0.207078 1.970394 -0.403342 1.827054 0.000007 29 H 4.160724 13.987954 6.013566 0.091027 1.445817 0.11834520E+02 0.12504307E+03 1.958988 1.886811 -0.928416 2.420190 0.998013 3.508694 9.409842 0.513878 1.128073 -0.749709 -0.025562 -0.017406 -0.015932 0.034788 -0.000559 0.001258 0.006324 0.008789 -0.020572 -0.010986 0.003056 0.007930 1.996717 1.880784 0.070288 0.507288 1.945368 0.097364 2.163999 -0.000009 30 H 4.117617 14.185894 9.239728 0.131933 1.253792 0.95292538E+01 0.96556189E+02 1.829127 1.733843 -1.368961 2.232522 0.995053 3.507418 9.588656 0.510967 1.183020 -0.731802 -0.025812 0.024233 0.015187 0.038525 -0.009228 -0.007977 0.007100 0.006090 -0.010479 -0.009580 -0.007407 0.016988 1.866047 1.792748 -0.437265 -0.163910 1.904000 0.017260 1.901394 0.000174 31 H 6.441625 10.938632 9.985330 0.134537 1.177547 0.88914515E+01 0.88543859E+02 1.760488 1.681023 -1.196162 2.321871 0.996255 3.380268 9.160270 0.516077 1.191808 -0.730473 0.014339 -0.031190 0.028498 0.044616 -0.005209 0.005748 -0.011024 -0.009722 0.006941 -0.009011 -0.007679 0.016690 1.785773 1.590054 -0.274980 0.021803 1.838986 -0.240578 1.928279 -0.000013 32 H 6.265451 12.497608 6.237247 0.132946 1.178254 0.88889310E+01 0.88115164E+02 1.736374 1.662889 -1.084686 2.374631 0.997243 3.289858 8.765156 0.529660 1.166563 -0.737705 0.011348 -0.002920 -0.038654 0.040391 -0.003325 -0.002885 -0.002942 -0.004703 0.044615 -0.012081 -0.003445 0.015526 1.758162 1.563060 -0.215439 -0.186690 1.600511 0.015775 2.110915 -0.000225 33 H 12.439065 7.500168 3.567418 0.135258 1.165610 0.87762641E+01 0.87093974E+02 1.744648 1.666429 -1.216644 2.310167 0.996145 3.383549 9.146958 0.520155 1.186575 -0.731431 -0.013999 0.031352 -0.026298 0.043250 -0.006044 0.005200 -0.010853 -0.010005 0.000852 -0.008607 -0.007980 0.016587 1.769580 1.596991 -0.282061 0.022306 1.799244 -0.234327 1.912504 -0.000018 34 H 14.963613 4.428893 4.235592 0.147660 1.188777 0.88097127E+01 0.87271259E+02 1.764588 1.669285 -1.104767 2.377075 0.997143 3.236830 8.665205 0.521274 1.186125 -0.733494 0.028890 -0.025320 -0.014019 0.040893 -0.012581 -0.003621 0.001542 0.002337 -0.022659 -0.009825 -0.007150 0.016976 1.795904 1.816753 -0.393493 -0.216093 1.734983 0.097577 1.835977 -0.000253 35 H 12.729566 5.894694 7.275354 0.132697 1.219320 0.92268760E+01 0.93094644E+02 1.817435 1.720438 -1.393298 2.217675 0.994916 3.576421 9.878304 0.504640 1.202970 -0.725986 -0.014242 0.005179 0.034534 0.037712 -0.003780 -0.006617 0.001561 -0.001154 0.043776 -0.011822 -0.004846 0.016668 1.865681 1.629548 -0.258238 -0.088281 1.678574 -0.163083 2.288920 0.000222 36 H 13.248720 3.910831 8.092648 0.088283 1.435019 0.11765968E+02 0.12418199E+03 1.949654 1.880939 -0.927618 2.418396 0.998004 3.523818 9.456059 0.514662 1.127595 -0.749525 -0.034178 -0.013441 -0.003749 0.036917 0.006007 0.000249 0.003436 0.011676 0.014894 -0.011438 0.004168 0.007269 1.987308 2.481359 -0.055657 0.141689 1.703567 -0.244428 1.776997 0.000015 37 H 14.444459 4.911453 8.422434 0.086559 1.462119 0.12038614E+02 0.12775183E+03 1.972056 1.901416 -0.937848 2.412197 0.997897 3.546279 9.533074 0.512514 1.126184 -0.749980 0.018488 0.029278 0.009577 0.035926 0.008361 -0.003295 0.000823 -0.003241 0.009462 -0.010774 0.003274 0.007500 2.006174 1.609590 0.072117 0.213981 2.485792 0.083994 1.923141 0.000012 38 H 15.855732 2.103882 7.407268 0.129651 1.259643 0.95529768E+01 0.96842754E+02 1.832106 1.733833 -1.341445 2.242738 0.995375 3.522958 9.628890 0.512001 1.180068 -0.732365 0.009769 -0.003175 -0.037400 0.038785 -0.000490 -0.006651 0.004801 0.001589 0.041157 -0.009281 -0.007389 0.016670 1.870209 1.596136 -0.234303 -0.137775 1.695496 -0.063007 2.318995 -0.000225 39 H 16.288672 0.441245 11.080791 0.137142 1.154315 0.86414403E+01 0.85468086E+02 1.737881 1.657622 -1.195812 2.322872 0.996273 3.359998 9.083068 0.519364 1.192384 -0.730168 0.017244 -0.030695 0.025863 0.043686 -0.006616 0.006656 -0.010675 -0.006901 -0.002265 -0.009756 -0.007078 0.016835 1.763522 1.584431 -0.300941 0.055510 1.816147 -0.212649 1.889989 0.000509 40 H 13.923432 3.678699 10.570341 0.130219 1.190004 0.89461017E+01 0.88786704E+02 1.744679 1.665436 -1.061657 2.382483 0.997422 3.301549 8.789389 0.530809 1.162662 -0.738634 -0.024415 0.026035 0.016434 0.039294 -0.012822 -0.003673 0.000645 -0.004395 -0.010465 -0.011965 -0.003231 0.015196 1.769174 1.671836 -0.357088 -0.191425 1.766822 0.110665 1.868863 -0.000240 41 H 0.419821 2.251932 15.241823 0.135357 1.196308 0.90462302E+01 0.90509798E+02 1.782888 1.699091 -1.229213 2.308743 0.995766 3.391133 9.223022 0.511542 1.196732 -0.729437 -0.000396 -0.043930 0.008675 0.044780 0.000763 -0.000415 -0.005092 -0.024175 -0.023395 -0.008932 -0.008126 0.017058 1.810980 1.782126 -0.005691 -0.017991 2.218668 -0.163010 1.432147 0.000563 42 H 2.490812 5.674483 14.576517 0.133701 1.160875 0.86632376E+01 0.85259476E+02 1.711654 1.634865 -1.088121 2.371466 0.997305 3.272557 8.665009 0.537934 1.156950 -0.739822 0.034908 0.017383 -0.002816 0.039098 0.010416 -0.000124 -0.001953 0.004539 -0.030578 -0.010667 -0.005157 0.015824 1.737017 2.110351 0.119189 -0.041125 1.781619 -0.048715 1.319083 0.000193 43 H 17.208904 5.771347 14.797330 0.121152 1.181142 0.88798316E+01 0.88444502E+02 1.752467 1.666770 -1.310030 2.248632 0.995766 3.538154 9.605063 0.524158 1.173215 -0.732975 -0.030840 0.014990 0.001294 0.034314 -0.007217 -0.002013 -0.001447 0.010127 -0.030546 -0.010913 -0.003046 0.013959 1.793160 2.030158 -0.168077 -0.024128 2.033445 -0.077756 1.315878 -0.000212 44 H 1.075791 7.622357 15.161528 0.118442 1.244080 0.99397837E+01 0.10067344E+03 1.773816 1.730426 -0.810498 2.484335 0.998509 3.329884 8.781129 0.535313 1.129693 -0.748453 -0.001153 0.009824 0.027542 0.029265 -0.005893 0.003060 0.003989 0.002561 0.017428 -0.010486 0.003123 0.007363 1.801398 1.661105 0.118842 0.340309 1.937924 0.191719 1.805166 0.000025 45 H 1.100155 7.377863 13.584293 0.116409 1.229668 0.97812120E+01 0.98716745E+02 1.763056 1.718810 -0.833420 2.474517 0.998344 3.323690 8.762852 0.535814 1.132646 -0.747609 0.001058 0.001950 -0.029989 0.030071 -0.005770 -0.002388 -0.001399 0.004173 0.020509 -0.009934 0.002448 0.007486 1.787209 1.663152 -0.005465 -0.346571 1.845555 -0.155118 1.852920 0.000014 46 H 11.848692 -1.767013 14.656813 0.126174 1.217460 0.91815371E+01 0.91678399E+02 1.767938 1.683618 -1.101777 2.360561 0.996914 3.340505 8.907883 0.529848 1.157719 -0.739733 0.031833 -0.016057 0.004239 0.035905 -0.008674 0.002087 -0.000537 0.003681 -0.032309 -0.011028 -0.003377 0.014405 1.795583 2.213445 -0.126322 0.081220 1.815999 0.002940 1.357304 0.000205 47 H 9.785198 1.677857 14.519163 0.132919 1.160593 0.86731925E+01 0.85865807E+02 1.742919 1.658969 -1.196053 2.318487 0.996170 3.387700 9.164158 0.519919 1.189950 -0.730499 -0.000902 0.043358 0.000077 0.043368 -0.000178 -0.000156 0.000578 -0.025966 -0.023388 -0.009104 -0.007792 0.016896 1.774501 1.758092 -0.000515 0.017745 2.202137 0.024996 1.363275 0.000041 48 H 7.830408 -1.853262 14.309821 0.121677 1.219079 0.92541783E+01 0.93228627E+02 1.797535 1.708735 -1.346858 2.233787 0.995239 3.581820 9.813165 0.513868 1.183159 -0.730652 -0.033956 -0.014818 -0.002298 0.037120 0.005882 0.002934 0.000012 0.012995 -0.036656 -0.012602 -0.002548 0.015149 1.838474 2.063136 0.179102 0.051388 2.104820 0.055321 1.347465 0.000286 49 H 10.504891 19.201576 13.624441 0.113889 1.268644 0.10146936E+02 0.10339646E+03 1.804483 1.753957 -0.845674 2.464881 0.998125 3.363932 8.924202 0.528690 1.136932 -0.746582 0.001785 -0.005880 -0.029213 0.029852 0.005730 -0.003524 0.003416 0.002875 0.015740 -0.010076 0.003172 0.006904 1.836830 1.742479 -0.071677 -0.374053 1.925357 0.211073 1.842655 0.000066 50 H 10.369949 -3.694599 15.210279 0.111825 1.298370 0.10552611E+02 0.10859957E+03 1.833161 1.788556 -0.893223 2.440487 0.997662 3.411558 9.098256 0.523554 1.136780 -0.746536 -0.006463 -0.006785 0.029683 0.031127 0.007011 0.001050 -0.002671 0.000052 0.023042 -0.011220 0.002923 0.008297 1.860386 1.660191 -0.031765 0.331866 1.979989 -0.164862 1.940977 0.000039 51 H 11.854315 11.215340 10.243423 0.136267 1.164853 0.87773318E+01 0.87094276E+02 1.744422 1.667566 -1.196303 2.322142 0.996188 3.366022 9.094623 0.519570 1.188050 -0.731313 -0.012154 -0.033134 0.026094 0.043891 0.005052 -0.004490 -0.011045 -0.012974 0.000458 -0.008893 -0.007819 0.016713 1.766704 1.514027 0.248990 0.002071 1.919019 -0.221537 1.867066 0.000536 52 H 11.934906 12.985420 6.578503 0.152108 1.166419 0.86106104E+01 0.84831739E+02 1.743183 1.650963 -1.116181 2.373864 0.997174 3.211902 8.581144 0.523733 1.187058 -0.733186 -0.010753 0.001189 -0.039276 0.040738 -0.001148 0.004324 -0.004042 -0.000640 0.048403 -0.009344 -0.008220 0.017564 1.774086 1.531043 0.178008 0.226163 1.616356 0.020357 2.174859 -0.000210 53 H 13.786615 14.717196 9.718634 0.131544 1.195359 0.89830999E+01 0.90028406E+02 1.790820 1.694680 -1.380854 2.220882 0.995377 3.573079 9.835281 0.509768 1.198894 -0.726618 0.020735 0.023921 0.019518 0.037190 0.011065 0.007144 0.005311 -0.005461 -0.007902 -0.011107 -0.005484 0.016591 1.839652 1.634323 0.421724 0.095945 2.002239 -0.025145 1.882392 -0.000238 54 H 14.854909 15.643837 8.061104 0.091580 1.415331 0.11572885E+02 0.12174702E+03 1.936720 1.869284 -0.974712 2.400422 0.997679 3.517645 9.451269 0.514220 1.132245 -0.748095 0.030924 -0.018018 0.005537 0.036216 -0.003129 0.004169 0.004173 -0.000714 -0.023508 -0.010832 0.003753 0.007080 1.971597 2.115997 -0.111618 0.207202 1.971112 -0.403515 1.827680 0.000012 55 H 13.531724 16.497369 8.324932 0.091190 1.444917 0.11825503E+02 0.12492587E+03 1.958312 1.886204 -0.928401 2.420315 0.998016 3.507596 9.406535 0.513907 1.128207 -0.749675 -0.025623 0.017315 0.015986 0.034812 0.000560 -0.001282 0.006318 0.008827 -0.020513 -0.010978 0.003035 0.007943 1.996001 1.880149 -0.070309 -0.506955 1.944768 0.097421 2.163088 0.000036 56 H 13.488617 16.299429 5.098770 0.131953 1.253900 0.95304980E+01 0.96573957E+02 1.829373 1.734066 -1.369311 2.232369 0.995049 3.507830 9.590690 0.510875 1.183169 -0.731764 -0.025829 -0.024246 -0.015154 0.038531 0.009233 0.007993 0.007126 0.006104 -0.010391 -0.009598 -0.007413 0.017011 1.866316 1.792973 0.437356 0.163856 1.904323 0.017141 1.901651 -0.000168 57 H 15.812625 19.546691 4.353168 0.134422 1.178415 0.88998845E+01 0.88649831E+02 1.761389 1.681841 -1.196685 2.321512 0.996246 3.381909 9.166187 0.515936 1.191837 -0.730460 0.014308 0.031215 -0.028471 0.044606 0.005217 -0.005724 -0.011028 -0.009742 0.007037 -0.008995 -0.007700 0.016695 1.786720 1.590874 0.275234 -0.021778 1.839980 -0.240709 1.929307 0.000006 58 H 15.636451 17.987715 8.101251 0.133103 1.176997 0.88767028E+01 0.87962243E+02 1.735086 1.661712 -1.083849 2.375210 0.997253 3.287610 8.757125 0.529871 1.166517 -0.737724 0.011318 0.002910 0.038699 0.040425 0.003296 0.002882 -0.002938 -0.004695 0.044662 -0.012061 -0.003479 0.015540 1.756826 1.561936 0.215157 0.186481 1.599341 0.015764 2.109201 0.000231 59 H 3.068065 0.125655 10.771080 0.134937 1.165537 0.87753692E+01 0.87081268E+02 1.744471 1.666269 -1.213090 2.311683 0.996165 3.383658 9.146501 0.520224 1.186469 -0.731461 -0.013936 -0.031307 0.026332 0.043217 0.006098 -0.005071 -0.010861 -0.009979 0.001108 -0.008508 -0.008058 0.016566 1.769393 1.596827 0.281990 -0.022345 1.799060 -0.234339 1.912291 0.000517 60 H 5.592613 3.196930 10.102906 0.147411 1.188787 0.88095762E+01 0.87268455E+02 1.764511 1.669206 -1.101793 2.378319 0.997160 3.237096 8.665484 0.521324 1.186031 -0.733518 0.028855 0.025259 0.014084 0.040853 0.012595 0.003660 0.001497 0.002340 -0.022326 -0.009890 -0.007048 0.016938 1.795832 1.816698 0.393470 0.216132 1.734901 0.097618 1.835897 0.000295 61 H 3.358566 1.731129 7.063144 0.132462 1.221040 0.92438534E+01 0.93311823E+02 1.819276 1.722113 -1.394315 2.216953 0.994902 3.580051 9.891806 0.504337 1.203099 -0.725943 -0.014256 -0.005159 -0.034494 0.037679 0.003838 0.006625 0.001539 -0.001144 0.043765 -0.011878 -0.004790 0.016669 1.867618 1.631218 0.258760 0.088285 1.680361 -0.163399 2.291274 -0.000244 62 H 3.877720 3.714992 6.245850 0.088284 1.435589 0.11772138E+02 0.12426656E+03 1.950372 1.881588 -0.928185 2.418121 0.998000 3.524651 9.459823 0.514496 1.127782 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1.657831 -1.196011 2.322741 0.996271 3.360488 9.084744 0.519334 1.192373 -0.730169 0.017250 0.030703 -0.025855 0.043689 0.006619 -0.006655 -0.010678 -0.006899 -0.002194 -0.009746 -0.007092 0.016838 1.763774 1.584661 0.301031 -0.055512 1.816424 -0.212663 1.890239 -0.000018 66 H 4.552432 3.947124 3.768157 0.130151 1.190643 0.89524673E+01 0.88867324E+02 1.745419 1.666119 -1.062110 2.382216 0.997415 3.302669 8.793765 0.530648 1.162788 -0.738600 -0.024424 -0.026026 -0.016411 0.039284 0.012832 0.003678 0.000642 -0.004384 -0.010409 -0.011983 -0.003214 0.015197 1.769933 1.672510 0.357300 0.191517 1.767552 0.110676 1.869736 -0.000235 67 H 9.790821 -2.233963 27.773671 0.135713 1.196206 0.90452698E+01 0.90497875E+02 1.782757 1.698971 -1.232836 2.307226 0.995744 3.390588 9.221451 0.511573 1.196690 -0.729443 -0.000461 0.043969 -0.008716 0.044826 -0.000859 0.000388 -0.005096 -0.024373 -0.022884 -0.008791 -0.008295 0.017086 1.810839 1.782041 0.005754 0.017984 2.218439 -0.162977 1.432037 0.000564 68 H 11.861812 -5.656514 28.438977 0.133954 1.161137 0.86658504E+01 0.85293268E+02 1.712052 1.635218 -1.091272 2.370127 0.997288 3.272581 8.666030 0.537813 1.157101 -0.739784 0.034892 -0.017429 0.002807 0.039104 -0.010488 0.000118 -0.001946 0.004477 -0.030283 -0.010582 -0.005257 0.015838 1.737434 2.110918 -0.119213 0.041136 1.782040 -0.048729 1.319344 -0.000211 69 H 7.837904 -5.753378 28.218164 0.121141 1.181012 0.88781340E+01 0.88420738E+02 1.752148 1.666459 -1.309530 2.248870 0.995771 3.537488 9.601950 0.524294 1.173003 -0.733030 -0.030839 -0.014968 -0.001305 0.034304 0.007214 0.002012 -0.001449 0.010093 -0.030491 -0.010897 -0.003041 0.013938 1.792823 2.029906 0.168190 0.024107 2.032899 -0.077706 1.315664 -0.000200 70 H 10.446791 15.255112 27.853966 0.118518 1.242494 0.99230459E+01 0.10045631E+03 1.771945 1.728685 -0.809129 2.485066 0.998523 3.327415 8.771035 0.535742 1.129323 -0.748553 -0.001100 -0.009774 -0.027586 0.029287 0.005903 -0.003091 0.003989 0.002596 0.017428 -0.010509 0.003138 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8.237109 -3.949930 15.052555 0.114051 1.267754 0.10137734E+02 0.10327803E+03 1.803549 1.753090 -0.845848 2.464924 0.998126 3.362626 8.919324 0.528859 1.136839 -0.746606 -0.001756 0.005963 0.029249 0.029902 0.005719 -0.003534 0.003418 0.002853 0.015807 -0.010078 0.003148 0.006929 1.835846 1.741592 -0.071592 -0.373802 1.924165 0.210853 1.841780 0.000020 102 H 8.372051 18.946245 13.466717 0.111826 1.299338 0.10562823E+02 0.10873242E+03 1.834158 1.789486 -0.894348 2.439918 0.997653 3.412803 9.103138 0.523383 1.136862 -0.746513 0.006506 0.006864 -0.029656 0.031127 0.007004 0.001038 -0.002673 0.000034 0.023061 -0.011214 0.002908 0.008305 1.861423 1.661092 -0.031775 0.332183 1.981164 -0.164974 1.942013 0.000023 103 H 6.887685 4.036306 18.433573 0.135660 1.164339 0.87718806E+01 0.87022068E+02 1.743563 1.666785 -1.189076 2.325194 0.996232 3.365762 9.091404 0.519842 1.187675 -0.731409 0.012163 0.033093 -0.026060 0.043843 0.005215 -0.004353 -0.010948 -0.013118 0.000890 -0.008792 -0.007896 0.016689 1.765818 1.513338 0.248769 0.002009 1.918036 -0.221461 1.866081 0.000552 104 H 6.807094 2.266226 22.098493 0.151763 1.166855 0.86148651E+01 0.84884087E+02 1.743585 1.651351 -1.113306 2.374993 0.997185 3.213125 8.584922 0.523681 1.187029 -0.733191 0.010784 -0.001146 0.039232 0.040704 -0.001039 0.004360 -0.004012 -0.000779 0.048337 -0.009315 -0.008226 0.017540 1.774477 1.531407 0.178092 0.226202 1.616765 0.020378 2.175258 0.000198 105 H 4.955385 0.534450 18.958362 0.131189 1.195360 0.89833606E+01 0.90031234E+02 1.790805 1.694704 -1.377657 2.222212 0.995389 3.573636 9.836670 0.509767 1.198892 -0.726622 -0.020720 -0.023876 -0.019557 0.037173 0.011128 0.007217 0.005276 -0.005500 -0.007278 -0.011275 -0.005334 0.016610 1.839606 1.634283 0.421657 0.095872 2.002175 -0.025253 1.882362 0.000248 106 H 3.887091 -0.392191 20.615892 0.091423 1.417294 0.11593486E+02 0.12202111E+03 1.938636 1.871029 -0.976505 2.399442 0.997663 3.520616 9.462268 0.513934 1.132343 -0.748060 -0.030905 0.018023 -0.005471 0.036192 -0.003132 0.004133 0.004192 -0.000700 -0.023535 -0.010829 0.003741 0.007088 1.973598 2.118238 -0.111747 0.207463 1.973149 -0.404144 1.829407 -0.000015 107 H 5.210276 -1.245723 20.352064 0.090992 1.447480 0.11852295E+02 0.12528357E+03 1.960800 1.888460 -0.930474 2.419173 0.997997 3.511151 9.419812 0.513535 1.128351 -0.749629 0.025634 -0.017292 -0.015911 0.034775 0.000549 -0.001259 0.006302 0.008861 -0.020619 -0.010985 0.003011 0.007974 1.998609 1.882529 -0.070391 -0.507975 1.947312 0.097556 2.165984 -0.000026 108 H 5.253383 -1.047783 23.578226 0.131884 1.254403 0.95357389E+01 0.96641928E+02 1.829935 1.734599 -1.369824 2.232052 0.995044 3.509031 9.595225 0.510763 1.183246 -0.731740 0.025820 0.024242 0.015147 0.038520 0.009240 0.007992 0.007117 0.006121 -0.010360 -0.009590 -0.007422 0.017011 1.866873 1.793446 0.437465 0.163882 1.904835 0.017061 1.902339 0.000161 109 H 2.929375 -4.295045 24.323828 0.134096 1.178219 0.88978089E+01 0.88622460E+02 1.761097 1.681576 -1.192910 2.323105 0.996270 3.381893 9.165281 0.516017 1.191740 -0.730488 -0.014356 -0.031190 0.028414 0.044568 0.005342 -0.005654 -0.010951 -0.009822 0.007059 -0.008930 -0.007736 0.016667 1.786414 1.590606 0.275150 -0.021815 1.839661 -0.240694 1.928974 -0.000015 110 H 3.105549 -2.736069 20.575745 0.132740 1.177586 0.88822928E+01 0.88029976E+02 1.735507 1.662112 -1.081129 2.376237 0.997264 3.288936 8.760779 0.529876 1.166344 -0.737764 -0.011368 -0.002965 -0.038649 0.040395 0.003424 0.002925 -0.002901 -0.004764 0.044572 -0.012176 -0.003331 0.015508 1.757253 1.562321 0.215263 0.186553 1.599736 0.015797 2.109702 0.000185 111 H 15.673935 15.125991 17.905916 0.134992 1.165169 0.87716849E+01 0.87034120E+02 1.743986 1.665826 -1.212982 2.311756 0.996169 3.382958 9.143555 0.520346 1.186335 -0.731494 0.014007 0.031370 -0.026230 0.043224 0.006147 -0.005121 -0.010805 -0.010057 0.000929 -0.008480 -0.008096 0.016577 1.768895 1.596382 0.281873 -0.022369 1.798571 -0.234267 1.911732 0.000023 112 H 13.149387 12.054716 18.574090 0.147546 1.189521 0.88169632E+01 0.87361862E+02 1.765338 1.669980 -1.105341 2.376690 0.997135 3.238277 8.670274 0.521157 1.186137 -0.733485 -0.028870 -0.025313 -0.014025 0.040877 0.012596 0.003625 0.001534 0.002326 -0.022577 -0.009843 -0.007133 0.016976 1.796668 1.817440 0.393625 0.216206 1.735645 0.097581 1.836918 0.000228 113 H 15.383434 13.520517 21.613852 0.132300 1.219961 0.92331165E+01 0.93174351E+02 1.818125 1.721060 -1.390698 2.218639 0.994927 3.578273 9.884653 0.504526 1.203025 -0.725970 0.014264 0.005239 0.034474 0.037674 0.003935 0.006639 0.001565 -0.001183 0.043661 -0.011955 -0.004701 0.016656 1.866421 1.630155 0.258444 0.088271 1.679256 -0.163227 2.289853 0.000246 114 H 14.864280 11.536654 22.431146 0.088135 1.437197 0.11789012E+02 0.12449139E+03 1.951921 1.883000 -0.929263 2.417485 0.997993 3.526922 9.468223 0.514268 1.127858 -0.749449 0.034126 -0.013458 -0.003810 0.036882 -0.006019 -0.000272 0.003451 0.011609 0.014946 -0.011432 0.004136 0.007296 1.989703 2.484496 0.055758 -0.142046 1.705484 -0.244964 1.779129 0.000031 115 H 13.668541 12.537276 22.760932 0.086403 1.464625 0.12065185E+02 0.12811035E+03 1.974646 1.903766 -0.939486 2.411286 0.997881 3.549693 9.546557 0.512072 1.126483 -0.749895 -0.018502 0.029248 0.009513 0.035892 -0.008377 0.003304 0.000795 -0.003203 0.009457 -0.010780 0.003249 0.007531 2.008903 1.611488 -0.072250 -0.214469 2.489435 0.083994 1.925787 0.000021 116 H 12.257268 9.729705 21.745766 0.129459 1.258601 0.95429326E+01 0.96714799E+02 1.831105 1.732944 -1.337789 2.244425 0.995400 3.521637 9.623754 0.512126 1.180099 -0.732366 -0.009778 -0.003255 -0.037391 0.038785 0.000598 0.006679 0.004827 0.001536 0.041105 -0.009198 -0.007493 0.016691 1.869153 1.595294 0.234061 0.137647 1.694580 -0.062958 2.317584 0.000235 117 H 11.824328 8.067068 25.419289 0.136684 1.155242 0.86501290E+01 0.85574694E+02 1.738700 1.658364 -1.192904 2.323924 0.996283 3.362107 9.089581 0.519296 1.192253 -0.730195 -0.017241 -0.030717 0.025757 0.043637 0.006722 -0.006566 -0.010622 -0.006961 -0.001962 -0.009580 -0.007241 0.016820 1.764387 1.585190 0.301179 -0.055529 1.817065 -0.212737 1.890906 0.000048 118 H 14.189568 11.304522 24.908839 0.129987 1.191628 0.89622299E+01 0.88989674E+02 1.746421 1.667056 -1.062648 2.381810 0.997406 3.304579 8.800495 0.530477 1.162829 -0.738584 0.024399 0.026037 0.016397 0.039269 0.012864 0.003684 0.000631 -0.004433 -0.010237 -0.012045 -0.003158 0.015203 1.770962 1.673390 0.357512 0.191613 1.768532 0.110672 1.870963 0.000211 119 H 8.951179 17.485609 0.903325 0.136002 1.196377 0.90465612E+01 0.90510965E+02 1.782673 1.698889 -1.236024 2.305844 0.995729 3.389958 9.218728 0.511694 1.196404 -0.729511 0.000606 -0.044024 0.008732 0.044886 -0.000916 0.000361 -0.005105 -0.024595 -0.022537 -0.008741 -0.008407 0.017149 1.810760 1.781974 0.005720 0.017991 2.218329 -0.162970 1.431978 -0.000284 120 H 6.880188 20.908160 0.238019 0.134344 1.159906 0.86540837E+01 0.85146157E+02 1.710722 1.634023 -1.093077 2.369592 0.997285 3.269797 8.656280 0.538066 1.156982 -0.739823 -0.034854 0.017614 -0.002838 0.039155 -0.010589 0.000139 -0.001938 0.004493 -0.030048 -0.010511 -0.005390 0.015901 1.736023 2.108947 -0.119144 0.041086 1.780639 -0.048682 1.318484 0.000002 121 H 10.904096 21.005024 0.458832 0.121514 1.178852 0.88572390E+01 0.88159220E+02 1.750018 1.664516 -1.308466 2.249726 0.995784 3.533082 9.586565 0.524599 1.173029 -0.733038 0.030872 0.015025 0.001281 0.034358 0.007249 0.001997 -0.001425 0.010184 -0.030308 -0.010833 -0.003129 0.013962 1.790594 2.027327 0.168137 0.024031 2.030160 -0.077544 1.314293 0.000198 122 H 8.295209 -0.003466 0.823030 0.118691 1.242035 0.99185660E+01 0.10040029E+03 1.771576 1.728354 -0.809289 2.485098 0.998525 3.326566 8.768521 0.535762 1.129400 -0.748536 0.001144 0.009944 0.027546 0.029308 0.005882 -0.003080 0.004008 0.002535 0.017392 -0.010484 0.003115 0.007369 1.799028 1.659102 -0.118581 -0.339670 1.935106 0.191325 1.802877 -0.000011 123 H 8.270845 15.003686 27.922791 0.116694 1.227219 0.97559486E+01 0.98393414E+02 1.760425 1.716373 -0.831806 2.475522 0.998361 3.319709 8.747946 0.536320 1.132362 -0.747692 -0.001065 0.002051 -0.030036 0.030125 0.005770 0.002409 -0.001419 0.004161 0.020519 -0.009942 0.002443 0.007499 1.784444 1.660760 0.005480 0.345793 1.842473 -0.154677 1.850100 -0.000009 124 H 16.264308 13.466664 0.318315 0.126725 1.212984 0.91373096E+01 0.91117580E+02 1.763104 1.679182 -1.098625 2.362616 0.996961 3.332153 8.876898 0.530779 1.157200 -0.739890 -0.031900 -0.016123 0.004208 0.035990 0.008745 -0.002057 -0.000551 0.003733 -0.031939 -0.010900 -0.003517 0.014417 1.790579 2.206964 0.126429 -0.080888 1.810671 0.002854 1.354102 -0.000223 125 H 18.327802 16.911534 0.180665 0.133681 1.159272 0.86606167E+01 0.85707969E+02 1.741525 1.657721 -1.200543 2.316909 0.996156 3.383724 9.150842 0.520150 1.189885 -0.730528 0.000706 0.043479 0.000096 0.043485 0.000175 0.000275 0.000621 -0.026320 -0.022822 -0.009399 -0.007582 0.016981 1.773015 1.756545 0.000451 -0.017706 2.200173 0.024958 1.362328 0.000241 126 H 1.540592 13.380415 -0.028677 0.122593 1.217766 0.92408545E+01 0.93055341E+02 1.795859 1.707201 -1.352769 2.231536 0.995230 3.577383 9.797050 0.514267 1.182738 -0.730760 0.033951 -0.015080 -0.002293 0.037220 -0.006133 -0.002868 0.000034 0.013074 -0.035692 -0.012275 -0.002904 0.015178 1.836695 2.061126 -0.178999 -0.051314 2.102570 0.055238 1.346388 -0.000004 127 H 17.608109 3.967899 27.962939 0.114464 1.264441 0.10103403E+02 0.10283450E+03 1.800027 1.749841 -0.843939 2.466169 0.998150 3.357202 8.899034 0.529510 1.136477 -0.746713 -0.001819 -0.006075 -0.029274 0.029953 -0.005670 0.003573 0.003445 0.002851 0.015776 -0.010056 0.003101 0.006955 1.832126 1.738346 0.071521 0.372773 1.919880 0.210186 1.838151 -0.000004 128 H 17.743051 11.539078 0.871781 0.112216 1.295774 0.10525108E+02 0.10823944E+03 1.830338 1.785939 -0.892269 2.441238 0.997678 3.407127 9.081438 0.524094 1.136418 -0.746640 0.006447 -0.006973 0.029685 0.031167 -0.006954 -0.001076 -0.002701 0.000018 0.023054 -0.011176 0.002865 0.008311 1.857396 1.657862 0.031846 -0.331198 1.976413 -0.164493 1.937913 0.000006 129 C 3.770890 17.423799 2.695064 0.590350 24.034509 0.26155960E+03 0.54624363E+04 7.767577 5.740790 0.007013 2.061504 0.999667 22.216605 61.910101 0.620707 0.472502 -1.022290 0.013171 -0.004246 -0.056784 0.058446 0.053674 0.033382 0.002569 0.085113 -0.255729 -0.092268 -0.023707 0.115974 9.856417 5.616008 -1.107744 -2.705461 6.750088 0.233618 17.203156 0.000099 130 C 3.461647 17.500982 4.140385 0.023068 39.673583 0.40068771E+03 0.91527101E+04 10.038203 6.596052 0.013153 2.015658 0.999219 26.342180 72.625666 0.658520 0.407187 -1.079214 -0.002481 -0.012139 0.043692 0.045415 -0.002102 0.002405 -0.005472 -0.004836 -0.029184 -0.011552 0.001667 0.009885 13.633115 7.870719 -3.379319 -3.620065 10.568289 0.284626 22.460338 0.000442 131 C 2.751700 18.554488 4.658578 -0.137614 36.602054 0.43868679E+03 0.10357133E+05 9.666903 7.049924 -0.108120 1.934222 0.999432 29.775072 86.332567 0.610626 0.424860 -1.056794 0.000657 -0.009788 0.017284 0.019874 0.019063 0.025222 -0.022464 0.008855 -0.065917 -0.049473 0.017652 0.031821 11.986289 8.761030 -4.428076 -4.658481 11.192018 3.430221 16.005818 0.000797 132 C 2.424090 18.575018 6.013279 0.002960 40.461898 0.41879503E+03 0.96547211E+04 10.161603 6.725757 0.044270 2.020400 0.999248 26.638795 73.336952 0.655928 0.405053 -1.082636 0.025276 -0.031150 -0.015461 0.042991 0.001088 0.002338 -0.010799 -0.013404 0.022893 -0.011502 -0.004862 0.016364 14.046204 11.475839 -8.093368 -4.494218 16.613978 3.676621 14.048795 -0.000401 133 C 1.568705 19.648288 6.600871 0.601682 23.284277 0.25172392E+03 0.52129674E+04 7.632520 5.647128 -0.020582 2.056683 0.999576 22.036618 61.383995 0.622563 0.475075 -1.019714 -0.030050 0.040591 0.021323 0.054820 0.089658 0.051678 0.002105 0.064505 -0.074255 -0.095637 -0.025350 0.120987 9.767528 8.707034 -5.334879 -3.027023 11.851111 2.766226 8.744438 0.000230 134 C 2.811300 17.517197 6.841758 -0.196764 37.683012 0.45422259E+03 0.10789558E+05 9.759446 7.105514 -0.071138 1.941701 0.999417 30.176573 87.022211 0.618611 0.416825 -1.064614 -0.016164 0.020547 0.003209 0.026339 0.041922 0.008052 0.000408 0.046132 0.064637 -0.058797 0.018920 0.039877 12.133058 9.850342 -7.127056 -1.165118 16.334009 -0.189792 10.214823 -0.000865 135 C 3.566603 16.495374 6.285998 0.260568 35.703295 0.35419657E+03 0.78746675E+04 9.524854 6.343816 -0.017047 2.011935 0.999389 24.826945 68.363325 0.646592 0.426077 -1.063040 0.013632 -0.039933 0.034500 0.054504 -0.025232 0.008549 -0.022396 -0.036288 -0.029444 -0.027003 -0.019146 0.046149 12.965931 8.978535 -6.730416 0.548180 16.732693 -3.844520 13.186564 -0.000433 136 C 3.892713 16.478366 4.970584 -0.239642 38.344389 0.47382742E+03 0.11415178E+05 9.931900 7.310245 -0.111281 1.919311 0.999330 31.265452 91.858235 0.601130 0.422936 -1.056993 -0.005420 0.023879 -0.038447 0.045582 0.006727 0.000627 0.022256 0.015547 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17.072088 10.046810 14.005271 -0.164292 36.497598 0.43247410E+03 0.10134677E+05 9.565518 6.914864 0.023610 1.977259 0.999487 29.405060 83.872011 0.630402 0.414609 -1.067404 -0.010918 0.009185 -0.000378 0.014273 0.019140 -0.003048 0.008449 0.007862 0.085124 -0.034866 0.005000 0.029866 12.158554 13.856705 -5.647910 0.289888 17.615726 -1.192422 5.003231 -0.000684 273 C 18.307186 9.371559 14.051728 0.163927 35.952925 0.33475872E+03 0.73343348E+04 9.553663 6.103763 0.022762 2.035495 0.999131 24.481793 66.805047 0.669858 0.417344 -1.069126 -0.000012 -0.029790 0.006971 0.030594 -0.017111 0.003304 -0.001365 -0.052230 0.025070 -0.035575 0.008263 0.027312 13.533273 11.828065 -0.908528 -0.253209 23.664164 -2.518584 5.107589 -0.000153 274 C 0.725315 9.981905 13.861313 -0.175505 35.999141 0.41507515E+03 0.96752570E+04 9.548727 6.844100 -0.055891 1.955851 0.999525 29.600121 85.572827 0.620916 0.423192 -1.056720 0.010821 0.023688 -0.005871 0.026696 -0.009180 0.003211 0.012046 -0.005919 0.077471 -0.024534 -0.004971 0.029505 11.989735 12.439905 4.326411 -0.990498 18.472652 -1.970324 5.056647 0.000928 275 C 18.183488 8.001835 14.273975 -0.233367 32.520841 0.35603056E+03 0.79915690E+04 8.886094 6.131663 -0.069033 1.960644 0.999680 28.770885 81.785879 0.689066 0.396005 -1.073743 0.089801 -0.003049 0.003714 0.089929 -0.023006 0.000240 0.006224 -0.018402 0.119974 -0.044935 0.004086 0.040849 12.605521 7.973552 -3.488636 0.482369 23.654786 -2.366029 6.188226 0.000066 276 C 6.427944 14.397013 13.920674 0.600375 23.105841 0.25336013E+03 0.52539002E+04 7.594405 5.667352 -0.016380 2.057361 0.999535 22.088708 61.514657 0.621311 0.475394 -1.019826 -0.049962 -0.028276 -0.005202 0.057644 -0.031285 -0.030075 0.003232 -0.028088 0.358594 -0.096672 -0.027806 0.124478 9.699045 14.656715 4.420312 0.927495 9.865138 0.377064 4.575282 -0.001333 277 C 7.721704 16.561427 14.103920 -0.176046 36.952971 0.42037345E+03 0.98012086E+04 9.640958 6.822896 -0.001098 1.968684 0.999499 29.542491 84.605784 0.632599 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5.940277 3.187100 16.303446 -0.528608 30.836995 0.47393520E+03 0.11036228E+05 7.799715 6.678118 0.406131 2.172338 0.999193 27.236139 70.391805 0.745391 0.352875 -1.144251 -0.002670 -0.008995 0.017730 0.020060 -0.024232 -0.027257 -0.042807 0.021582 -0.010400 -0.065984 0.028247 0.037738 8.945657 5.809515 0.032760 0.938789 6.890341 -1.951160 14.137115 0.066565 417 O 8.123345 5.360440 20.159928 -0.527489 30.426430 0.46874210E+03 0.10889224E+05 7.733532 6.649288 0.414563 2.177870 0.999145 27.138287 70.138130 0.745410 0.353710 -1.143160 -0.011050 -0.015355 0.003016 0.019156 -0.007054 -0.037416 -0.017943 -0.013005 -0.117233 -0.062756 0.029042 0.033715 8.860189 8.194302 3.923622 0.730977 11.956360 0.638765 6.429904 0.067951 418 O 8.120346 4.288851 22.137207 -0.531044 32.230087 0.48170608E+03 0.11277776E+05 8.087132 6.767294 0.353085 2.156423 0.999082 27.281900 71.006086 0.733813 0.356516 -1.139810 -0.014857 -0.003492 -0.018229 0.023774 -0.044722 0.007126 0.025917 0.062132 0.057242 -0.071624 0.025176 0.046448 9.527176 8.875195 3.193654 3.508898 9.124835 3.317387 10.581498 0.058411 419 O 5.440803 0.234245 21.551336 -0.204248 28.589175 0.30186022E+03 0.62529408E+04 7.536466 5.264012 0.491217 2.280890 0.999499 22.215867 53.407421 0.858951 0.344238 -1.156263 -0.079293 -0.057240 -0.163058 0.190137 0.134644 -0.004128 -0.047385 -0.164954 -0.166610 -0.135303 -0.057955 0.193258 10.435242 7.780856 6.286779 -2.307564 15.632454 -4.909370 7.892416 0.000477 420 O 4.113682 -3.505543 26.355880 -0.532347 31.154144 0.47158757E+03 0.10968210E+05 7.854135 6.649270 0.397385 2.168089 0.999286 27.281612 70.472221 0.749059 0.351574 -1.145279 0.003620 0.009534 -0.020134 0.022570 -0.018979 -0.022792 -0.037796 0.015759 0.009326 -0.055374 0.018865 0.036509 9.131739 5.901753 0.180947 1.196833 6.871388 -1.702697 14.622076 -0.062638 421 O 5.120127 -1.525996 25.969314 -0.526402 31.989914 0.48466879E+03 0.11362898E+05 8.034908 6.799022 0.383398 2.167570 0.999023 27.244336 70.923917 0.730437 0.357667 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0.11411453E+05 8.041586 6.802398 0.385695 2.165561 0.999079 27.390434 71.359792 0.731469 0.356831 -1.139615 -0.018561 0.002525 -0.017090 0.025356 -0.046911 0.013478 0.031872 0.038935 0.051209 -0.072306 0.027517 0.044789 9.293089 10.374823 3.199785 3.751985 7.934663 2.111255 9.569781 0.058094 425 O 17.203282 16.221854 19.495769 -0.534904 31.138027 0.47414889E+03 0.11045219E+05 7.858328 6.684092 0.411783 2.174136 0.999263 27.255539 70.512531 0.744124 0.353347 -1.143581 -0.015063 -0.016139 0.006454 0.023000 -0.007836 -0.045359 -0.009283 -0.029792 -0.098351 -0.065642 0.031662 0.033981 9.051256 9.853816 4.626186 0.521829 10.868130 0.163643 6.431823 0.067594 426 O 14.551476 14.404677 15.848629 -0.515063 30.193578 0.45527176E+03 0.10505075E+05 7.709768 6.561281 0.397127 2.177299 0.999111 26.859820 69.304772 0.748583 0.354599 -1.141834 -0.003287 -0.008181 0.016314 0.018544 -0.038086 -0.032132 -0.032048 0.017475 -0.032538 -0.068846 0.023472 0.045374 8.913868 5.942960 0.266245 0.638594 6.410382 -1.903829 14.388261 -0.054905 427 O 13.300073 12.569204 16.195333 -0.542108 32.193443 0.48857941E+03 0.11465347E+05 8.048844 6.790023 0.400968 2.167761 0.999141 27.465386 71.283452 0.737591 0.353866 -1.143327 0.002956 0.015322 0.014026 0.020982 -0.008589 0.015388 0.049155 0.025664 -0.110600 -0.072165 0.033862 0.038303 9.409737 7.690126 1.512064 3.248801 6.843219 2.212870 13.695866 0.056003 428 O 13.542969 11.684286 21.056945 -0.203399 28.916551 0.29929259E+03 0.61894042E+04 7.597806 5.243970 0.489457 2.280746 0.999501 22.204678 53.417017 0.859602 0.344553 -1.155461 0.118039 0.091816 0.120941 0.192328 0.042444 -0.016955 -0.106012 -0.056920 0.428938 -0.129452 -0.065280 0.194731 10.651256 6.014121 2.875758 -3.125647 9.571483 -7.065550 16.368165 0.000229 429 O 10.637959 7.887906 21.723398 -0.532482 31.727480 0.48110457E+03 0.11257946E+05 7.981194 6.761100 0.396406 2.170215 0.999131 27.286973 70.955244 0.734615 0.356309 -1.140202 0.017437 0.002542 0.016216 0.023947 -0.046411 0.006796 0.025468 0.050731 0.061621 -0.070284 0.024955 0.045329 9.212895 8.878607 3.034146 3.409513 8.545662 2.788740 10.214417 0.059157 430 O 10.555682 6.842910 23.700390 -0.527309 30.687697 0.46621220E+03 0.10817771E+05 7.781849 6.630759 0.400522 2.173074 0.999213 27.110349 70.066403 0.746411 0.353650 -1.143001 0.012706 0.018247 -0.005626 0.022936 -0.010778 -0.038158 -0.011492 -0.014940 -0.115935 -0.061773 0.026627 0.035146 8.972260 8.789583 4.361991 0.696041 11.517568 0.692258 6.609628 0.067787 431 O 14.063435 10.662993 27.244293 -0.529506 31.876905 0.47520572E+03 0.11096300E+05 8.028022 6.722264 0.318105 2.144638 0.999150 27.295756 71.125053 0.735578 0.356599 -1.138877 -0.005380 -0.021457 -0.011956 0.025146 -0.019929 0.014564 0.044279 0.037185 -0.093740 -0.068978 0.025580 0.043398 9.417755 7.343547 1.362156 3.148174 6.902831 2.227805 14.006886 0.047837 432 O 12.856825 8.792677 27.542247 -0.538787 31.348148 0.49433182E+03 0.11635020E+05 7.897939 6.845566 0.417504 2.174807 0.999097 27.468749 71.412462 0.732025 0.355493 -1.141948 0.001134 0.006838 -0.018793 0.020031 -0.028081 -0.034413 -0.043386 0.014234 -0.046933 -0.073839 0.036526 0.037313 8.979946 6.115671 0.237426 0.301886 6.676336 -2.082131 14.147830 -0.060366 433 O 12.452372 19.192407 0.614261 -0.535367 32.334041 0.49819360E+03 0.11762068E+05 8.103480 6.903049 0.366502 2.159639 0.998913 27.455908 71.754105 0.723279 0.358686 -1.138108 -0.023740 -0.001681 0.012604 0.026931 0.038776 -0.004335 0.020170 0.069523 0.164156 -0.082410 0.024189 0.058221 9.349837 15.433000 -1.592988 -0.101086 6.888543 -0.067918 5.727969 0.047454 434 O 11.438805 17.228575 1.045850 -0.530784 31.220856 0.46885744E+03 0.10892807E+05 7.872569 6.636625 0.387540 2.165926 0.999213 27.238626 70.405313 0.748380 0.352278 -1.144296 -0.007659 0.021918 0.002665 0.023370 -0.025012 0.010244 0.002028 -0.078310 0.056921 -0.057366 0.020340 0.037026 9.187599 10.883877 -4.280867 0.511401 10.820711 -1.070937 5.858208 -0.061004 435 O 6.489043 17.090882 0.673909 -0.517701 30.269185 0.45913943E+03 0.10610501E+05 7.707635 6.572310 0.427988 2.184907 0.999139 26.960481 69.483898 0.751263 0.352795 -1.143964 0.005983 0.016804 -0.004528 0.018403 0.022782 -0.020329 0.006914 -0.084897 0.077942 -0.066140 0.030353 0.035787 8.919272 10.253833 4.210332 -0.188232 10.832543 -0.608362 5.671441 -0.000162 436 O 5.429932 19.005072 0.153709 -0.537921 33.040167 0.49969710E+03 0.11803302E+05 8.226065 6.892101 0.308232 2.137901 0.998875 27.544419 71.940119 0.727414 0.356474 -1.140175 0.019369 -0.004163 0.001384 0.019860 -0.033792 0.002512 0.011186 0.085751 0.124039 -0.076367 0.033729 0.042638 9.707366 16.083375 2.248638 1.053991 7.043433 0.013405 5.995291 0.000259 437 O 14.776942 15.412190 0.572680 -0.520093 31.025167 0.45992404E+03 0.10651558E+05 7.871058 6.606522 0.342403 2.156101 0.999145 27.065849 70.225846 0.743170 0.355870 -1.139515 0.018650 0.004343 -0.007490 0.020561 0.023281 0.003589 0.003224 0.075453 0.132128 -0.066394 0.021480 0.044914 9.213611 14.942588 -2.032152 -0.845948 7.092499 0.192892 5.605746 -0.048757 438 O 15.917206 17.341140 0.363051 -0.527500 31.090140 0.48068939E+03 0.11236159E+05 7.854515 6.745862 0.407866 2.175589 0.999034 27.219033 70.542624 0.738093 0.355011 -1.142222 0.013845 -0.014537 0.000918 0.020096 -0.009316 0.017293 0.001926 -0.096330 0.108752 -0.070031 0.030924 0.039107 9.041158 10.052934 -4.181106 -0.067215 11.379500 0.257987 5.691041 0.058054 439 O 2.008393 17.225393 -0.006309 -0.517936 30.932553 0.46890783E+03 0.10895746E+05 7.833594 6.653730 0.388264 2.170737 0.999095 27.061754 69.984773 0.744496 0.354058 -1.142700 -0.007805 -0.016143 -0.002605 0.018120 0.021794 -0.009766 0.002104 -0.088023 0.096872 -0.066270 0.032892 0.033378 9.079193 10.541721 4.290440 -0.178483 11.080480 -0.119821 5.615377 0.000367 440 O 3.091868 15.261280 0.118723 -0.526782 31.614093 0.48191588E+03 0.11283545E+05 7.965534 6.767798 0.369035 2.162218 0.999039 27.278738 70.992917 0.733968 0.356414 -1.139930 -0.017448 0.004894 -0.011633 0.021534 -0.029885 0.002840 0.007305 0.082593 0.124391 -0.072246 0.030226 0.042019 9.190435 14.932588 1.765825 0.094833 7.037328 0.200952 5.601389 -0.000179 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.926987 The total net atomic charge of the unit cell is 0.000008 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= 1471544 The rms potential error without charges in kcal/mol is= 2.52629 The rms potential error with partial charges in kcal/mol is= 0.59168 The RRMSE value at monopole order= 0.23421 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.59874 The RRMSE value at monopole order with cloud penetration is= 0.23700 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.64177 The RRMSE value at dipole order= 0.25404 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.62689 The RRMSE value at dipole order with cloud penetration= 0.24815 ****************************************************** 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.