116 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.129100 0.000000 0.000000 }, { 2.572292 12.297964 0.000000 }, { -2.572314 -4.631824 11.392367 }] Cu 0.662684 -1.212961 5.482463 0.751772 Cu 1.456319 -2.311970 7.723683 0.738660 Cu 8.466403 5.535591 0.941237 0.751763 Cu 7.672764 8.025697 0.767276 0.738682 H 9.585012 7.452840 7.168077 0.084965 H 7.893691 7.730248 5.548083 0.105313 H 8.535605 9.129442 5.116312 0.108323 H 0.785584 6.640273 4.889604 0.123602 H 1.354429 8.046207 4.383783 0.141067 H 6.175524 -3.206381 8.715161 0.143521 H 5.504361 -2.401347 7.506431 0.155387 H 7.540456 8.438937 7.891493 0.150489 H 5.892616 7.571796 4.132012 0.140969 H 5.185885 6.579674 5.168717 0.121939 H 3.204540 6.636802 3.893911 0.101658 H 3.878986 7.664252 2.873155 0.102176 H 3.892238 5.528506 1.855817 0.102863 H 4.911138 3.670416 2.914167 0.139320 H 5.221540 4.573743 4.198087 0.146661 H 3.707058 4.246558 3.795937 0.146180 H 2.624160 10.306944 2.516574 0.091621 H 10.226172 10.817183 0.931896 0.117024 H 6.642544 6.754725 10.684901 0.128712 H 5.366260 7.496903 8.856426 0.091294 H 2.348042 -1.287374 10.422877 0.093416 H 5.937127 2.655806 1.011642 0.120984 H 6.919600 1.929792 2.739864 0.119625 H 8.133736 1.230994 4.464669 0.087370 H -0.455945 3.833251 9.603765 0.084967 H 1.235380 2.228067 9.250602 0.105298 H 0.593465 1.301108 10.384143 0.108323 H 8.343492 2.028598 7.992885 0.123603 H 7.774645 1.030503 9.104780 0.141065 H 2.953559 9.281030 0.312151 0.143520 H 3.624723 7.858105 0.602656 0.155391 H 1.588608 4.131999 10.789711 0.150489 H 3.236460 0.975950 8.570478 0.140972 H 3.943190 2.309982 8.041872 0.121948 H 5.924538 1.107533 7.614658 0.101657 H 5.250092 -0.225029 8.181998 0.102177 H 5.236848 -0.363061 5.820360 0.102864 H 4.217948 1.317175 4.497706 0.139326 H 3.907541 2.166327 5.818082 0.146659 H 5.422024 1.917019 5.363526 0.146183 H 6.504915 -1.550679 10.495788 0.091620 H -1.097094 -3.210839 10.371611 0.117025 H 2.486515 7.354039 10.281611 0.128711 H 3.762803 5.380679 10.280472 0.091289 H 6.781032 10.140233 2.733029 0.093415 H 3.191966 -0.063118 2.841256 0.120983 H 2.209489 1.811284 2.819611 0.119621 H 0.995349 3.672269 2.821889 0.087369 C 1.504009 9.196781 6.846926 0.609565 C 9.361275 8.367780 6.835420 -0.049097 C 8.743926 8.230173 5.471526 -0.177968 C 9.657052 7.511963 4.499985 -0.321101 C 9.038475 7.278220 3.151129 0.659011 C 8.335379 9.008286 7.831113 -0.450287 C 4.524761 8.515602 5.335729 0.673936 C 5.026863 7.335862 4.548972 -0.318023 C 4.060432 6.893658 3.467837 -0.183576 C 4.565931 5.679616 2.580029 -0.054963 C 5.894390 6.011016 1.916766 0.604953 C 4.604268 4.431638 3.449609 -0.460112 C 2.108306 11.099699 2.605434 0.098236 C 10.411386 11.447630 1.616577 -0.178724 C 7.254211 0.369184 1.552324 0.114318 C 6.476305 0.804340 0.370708 0.095213 C 6.273985 7.630091 10.686724 -0.187164 C 5.513847 8.090072 9.584398 0.083851 C 2.646997 -2.186181 10.498066 0.117754 C 5.887619 2.055578 0.276835 -0.184971 C 7.371072 1.095640 2.677206 -0.180254 C 8.099148 0.677562 3.693405 0.094134 C 7.625056 2.878923 11.098330 0.609563 C -0.232208 3.180493 10.326041 -0.049092 C 0.385145 1.968860 9.684879 -0.177965 C -0.527978 1.339362 8.653642 -0.321101 C 0.090603 0.177867 7.929087 0.659012 C 0.793684 3.861630 11.294393 -0.450284 C 4.604310 1.735560 9.898144 0.673924 C 4.102211 1.451068 8.508959 -0.318028 C 5.068647 0.616093 7.692126 -0.183577 C 4.563152 0.250910 6.233106 -0.054962 C 3.234694 -0.488329 6.290295 0.604952 C 4.524815 1.526486 5.404539 -0.460126 C 7.020767 -1.766940 11.263633 0.098233 C -1.282311 -2.814023 11.213507 -0.178723 C 1.874885 1.298968 0.926655 0.114317 C 2.652793 0.040468 0.884731 0.095213 C 2.855073 7.026036 11.093203 -0.187167 C 3.615213 5.831638 11.104140 0.083853 C 6.482079 10.548406 1.928728 0.117752 C 3.241477 -0.517750 2.008474 -0.184971 C 1.758019 2.067410 2.023284 -0.180252 C 1.029941 3.166241 2.018727 0.094131 N -0.339769 -0.459620 3.722114 -0.230207 N 2.422594 -2.989211 9.524019 -0.221365 N 9.468860 3.621136 0.976098 -0.230204 N 6.706486 9.948533 0.817972 -0.221368 O 2.343295 8.952403 7.746240 -0.537461 O -0.955650 -2.205882 5.969714 -0.533847 O 8.557222 8.237660 2.515435 -0.528629 O 9.032340 6.064234 2.746244 -0.553179 O 3.945166 9.410175 4.705617 -0.543727 O 4.733628 8.554878 6.556421 -0.550225 O 6.699236 5.070436 1.682425 -0.527738 O 6.114290 7.215194 1.650982 -0.533269 O 6.785768 3.804054 11.210659 -0.537461 O 10.084738 6.360930 0.204949 -0.533841 O 0.571856 -0.772373 8.578452 -0.528627 O 0.096742 0.260025 6.652003 -0.553175 O 5.183904 0.814922 10.489522 -0.543721 O 4.395439 2.851571 10.394282 -0.550221 O 2.429850 -0.351160 5.330716 -0.527733 O 3.014793 -1.188075 7.305697 -0.533268 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 0.662684 -1.212961 5.482463 0.751772 64.470553 0.12119159E+04 0.34338762E+05 13.872155 12.069706 1.069738 2.243670 0.993266 42.877449 107.787765 0.479559 0.450767 -1.118578 -0.028389 0.034961 -0.068645 0.082099 0.045067 -0.100014 0.126359 0.002439 -0.414584 -0.237307 0.109192 0.128115 15.465377 17.159296 1.064783 0.857593 13.689122 0.747342 15.547715 -0.002051 2 Cu 1.456319 -2.311970 7.723683 0.738660 64.201933 0.12082386E+04 0.34226934E+05 13.994034 12.184199 1.069210 2.243194 0.992921 43.021935 108.328660 0.469265 0.460758 -1.111868 0.024572 -0.036654 0.063322 0.077182 0.044914 -0.098806 0.120239 -0.005394 -0.427722 -0.234914 0.107369 0.127545 15.679782 17.410344 0.899694 0.859901 13.493232 0.868607 16.135769 0.001928 3 Cu 8.466403 5.535591 0.941237 0.751763 64.470744 0.12119223E+04 0.34339019E+05 13.872262 12.069807 1.069675 2.243651 0.993265 42.877537 107.788434 0.479552 0.450772 -1.118574 0.028380 -0.076765 0.006535 0.082104 0.109627 -0.004077 0.018617 0.267518 0.380479 -0.237338 0.109215 0.128123 15.465488 17.159358 -0.393448 -1.309350 14.762675 1.183833 14.474433 -0.001924 4 Cu 7.672764 8.025697 0.767276 0.738682 64.201547 0.12082308E+04 0.34226578E+05 13.993762 12.183979 1.069295 2.243222 0.992922 43.021671 108.326960 0.469281 0.460744 -1.111878 -0.024576 0.072471 -0.010111 0.077190 0.108436 -0.004387 0.010564 0.264330 0.381465 -0.234894 0.107362 0.127532 15.679456 17.409935 -0.457684 -1.157265 15.154469 1.544125 14.473966 0.001856 5 H 9.585012 7.452840 7.168077 0.084965 1.202395 0.98508574E+01 0.99604825E+02 1.716815 1.711165 -0.800490 2.471303 0.998427 3.468391 9.155472 0.543449 1.114657 -0.750542 0.001037 -0.034228 0.011244 0.036042 -0.000089 0.000085 -0.002114 -0.007887 -0.003169 -0.003418 -0.001770 0.005189 1.701940 1.497979 -0.101574 0.049273 1.933582 -0.186553 1.674259 -0.000005 6 H 7.893691 7.730248 5.548083 0.105313 1.067061 0.82213386E+01 0.80825865E+02 1.697254 1.651739 -0.671482 2.546419 0.999173 3.467923 9.545682 0.500641 1.244434 -0.717766 -0.022394 -0.018185 0.003975 0.029121 0.005092 -0.003210 0.002120 -0.000470 -0.006860 -0.007011 0.000705 0.006306 1.712933 2.138526 0.353861 0.011386 1.506228 0.071634 1.494045 0.000001 7 H 8.535605 9.129442 5.116312 0.108323 1.028911 0.84120952E+01 0.84045858E+02 1.712943 1.716490 -0.997281 2.389423 0.996585 3.733199 10.716805 0.466750 1.313439 -0.700825 0.001801 0.027925 -0.010676 0.029951 -0.006796 -0.003397 -0.004065 -0.012419 0.001708 -0.011415 0.001793 0.009622 1.698722 1.530824 -0.141798 0.074343 1.940637 -0.124990 1.624706 -0.000001 8 H 0.785584 6.640273 4.889604 0.123602 1.159775 0.94067064E+01 0.94609729E+02 1.721735 1.709550 -0.972627 2.404226 0.998162 3.408832 9.158553 0.522698 1.165084 -0.737684 -0.001350 -0.021682 0.012692 0.025160 -0.000707 -0.000289 -0.003892 -0.009624 -0.003295 -0.004488 -0.002724 0.007212 1.706524 1.535498 -0.175253 0.039611 1.959247 -0.116299 1.624827 -0.000001 9 H 1.354429 8.046207 4.383783 0.141067 0.917244 0.69995219E+01 0.67534819E+02 1.656243 1.619436 -1.187971 2.320128 0.994109 3.703549 10.832411 0.451810 1.405046 -0.681528 0.019115 0.023073 0.000959 0.029978 0.005503 -0.002256 -0.003974 0.007435 0.002943 -0.007899 -0.000398 0.008298 1.673473 2.031207 0.322895 -0.058630 1.550404 0.063671 1.438807 -0.000002 10 H 6.175524 -3.206381 8.715161 0.143521 0.947534 0.69259899E+01 0.66174721E+02 1.653081 1.579729 -0.999990 2.407062 0.997426 3.513967 9.991854 0.474440 1.351184 -0.693154 0.011726 0.001658 0.012681 0.017351 -0.001120 0.004500 0.003470 0.001530 0.004597 -0.006071 0.000163 0.005907 1.688778 1.538401 0.047059 0.347336 1.290458 0.083619 2.237474 0.000000 11 H 5.504361 -2.401347 7.506431 0.155387 0.824998 0.61343255E+01 0.57332757E+02 1.554038 1.525588 -1.079591 2.382101 0.996222 3.530400 10.201386 0.460608 1.422784 -0.678608 -0.004815 0.016218 -0.010672 0.020002 -0.000681 -0.001151 -0.002824 -0.005961 0.000287 -0.003843 -0.000832 0.004675 1.553022 1.381824 -0.240019 0.064790 1.894238 -0.189066 1.383003 0.000001 12 H 7.540456 8.438937 7.891493 0.150489 1.019677 0.76827271E+01 0.74830368E+02 1.690014 1.629132 -1.080390 2.369947 0.997060 3.484194 9.786646 0.485417 1.295473 -0.705192 -0.014448 -0.010638 -0.004867 0.018590 0.001379 -0.000772 0.003182 -0.005966 -0.023459 -0.008592 0.000830 0.007762 1.712823 2.092123 0.403488 -0.173466 1.542292 -0.064831 1.504054 -0.000001 13 H 5.892616 7.571796 4.132012 0.140969 0.906300 0.68641742E+01 0.65668016E+02 1.621823 1.587428 -0.986818 2.412366 0.996587 3.598436 10.356985 0.465060 1.376674 -0.687499 0.020416 0.005334 -0.021363 0.030028 0.003338 -0.005154 0.000069 0.004592 -0.022862 -0.009462 0.000326 0.009135 1.637406 1.998814 0.150931 -0.275034 1.367948 0.020067 1.545457 0.000002 14 H 5.185885 6.579674 5.168717 0.121939 1.129268 0.90666095E+01 0.90507497E+02 1.699357 1.684218 -0.951674 2.412262 0.998410 3.417747 9.199152 0.522978 1.173230 -0.735147 -0.004772 -0.020419 0.013224 0.024791 0.001334 -0.000179 -0.005965 -0.004279 0.011325 -0.005113 -0.003193 0.008306 1.687630 1.417841 -0.049529 0.079962 1.932056 -0.193314 1.712992 -0.000004 15 H 3.204540 6.636802 3.893911 0.101658 1.029010 0.79601151E+01 0.78057208E+02 1.685599 1.647778 -0.815972 2.477680 0.997591 3.581288 10.023789 0.488319 1.279114 -0.708936 -0.022614 -0.008673 0.015991 0.029022 0.004712 -0.001290 0.002024 0.010228 0.011533 -0.009299 0.004052 0.005246 1.697666 2.115977 0.087850 -0.300310 1.487084 0.009140 1.489938 -0.000002 16 H 3.878986 7.664252 2.873155 0.102176 1.027343 0.82049322E+01 0.81886887E+02 1.737013 1.713483 -1.168152 2.300496 0.995189 3.913394 11.418272 0.457352 1.341886 -0.693504 0.001825 0.027394 -0.016871 0.032224 0.000723 0.007799 -0.008261 -0.006638 -0.003932 -0.012373 0.000983 0.011390 1.739814 1.512774 -0.152800 0.081539 1.886748 -0.272048 1.819920 -0.000000 17 H 3.892238 5.528506 1.855817 0.102863 0.992484 0.76750391E+01 0.74294107E+02 1.619915 1.597513 -0.619762 2.565721 0.999554 3.484781 9.570512 0.507449 1.246923 -0.716201 -0.033662 -0.011546 -0.021801 0.041734 0.000244 0.006083 0.001950 0.002628 0.005063 -0.005446 -0.002017 0.007464 1.625236 1.692390 0.068907 0.327312 1.460403 0.071308 1.722916 0.000004 18 H 4.911138 3.670416 2.914167 0.139320 0.993892 0.72809717E+01 0.70468841E+02 1.701927 1.615215 -1.093865 2.355442 0.997134 3.645954 10.447581 0.470973 1.343701 -0.693844 0.006687 -0.006799 -0.016303 0.018888 -0.004607 0.000213 0.004095 -0.009741 0.010456 -0.008709 0.000615 0.008094 1.741055 1.453672 -0.225030 -0.198407 2.145816 0.371241 1.623677 0.000002 19 H 5.221540 4.573743 4.198087 0.146661 1.058010 0.82744269E+01 0.81055398E+02 1.657587 1.634631 -0.886458 2.461098 0.999102 3.296768 8.905394 0.516332 1.210969 -0.726450 0.012821 0.010049 0.007619 0.017983 0.002726 0.004815 -0.001139 0.004745 -0.001919 -0.005830 -0.000599 0.006430 1.645866 1.565213 0.087125 0.311166 1.602048 0.084907 1.770337 0.000001 20 H 3.707058 4.246558 3.795937 0.146180 1.044201 0.79127842E+01 0.76984205E+02 1.672192 1.621191 -0.812601 2.497263 0.999333 3.303743 9.020436 0.505433 1.245576 -0.718234 -0.017092 0.001883 0.003001 0.017455 0.001233 -0.003041 -0.003087 0.007896 -0.010832 -0.006293 -0.000849 0.007142 1.681997 2.031640 0.228089 -0.245361 1.577863 -0.109907 1.436488 0.000002 21 H 2.624160 10.306944 2.516574 0.091621 1.038399 0.74088385E+01 0.72033843E+02 1.747890 1.630123 -1.039308 2.375394 0.996702 3.729267 10.717818 0.468380 1.344998 -0.693536 0.023965 -0.037769 -0.004147 0.044923 -0.009147 0.004444 0.008621 -0.009172 -0.016083 -0.015237 0.000820 0.014417 1.801066 1.756204 -0.521302 0.021758 2.160742 0.015272 1.486252 -0.000001 22 H 10.226172 10.817183 0.931896 0.117024 0.999751 0.73563564E+01 0.71635079E+02 1.719722 1.637107 -1.263298 2.276779 0.994241 3.783494 11.001332 0.460384 1.366226 -0.688526 -0.014590 -0.024924 -0.018969 0.034553 -0.002538 0.006938 0.003631 -0.010417 0.009640 -0.011398 0.003420 0.007978 1.741542 1.498139 0.031778 0.221036 1.894541 0.344156 1.831947 0.000000 23 H 6.642544 6.754725 10.684901 0.128712 1.046976 0.76985025E+01 0.75159967E+02 1.725680 1.640475 -1.112880 2.357257 0.996282 3.527739 9.980084 0.478588 1.310884 -0.701824 0.012708 -0.035242 -0.000189 0.037463 -0.006032 0.003801 0.006382 -0.011308 0.008735 -0.012280 0.002041 0.010239 1.756878 1.572678 -0.314571 0.109553 2.178911 -0.134897 1.519046 0.000000 24 H 5.366260 7.496903 8.856426 0.091294 1.260762 0.94644257E+01 0.95894559E+02 1.853920 1.743083 -0.991359 2.394470 0.997754 3.543582 9.739857 0.502150 1.203852 -0.727409 -0.007946 -0.031891 -0.037609 0.049946 -0.007152 0.008362 0.011027 -0.021795 -0.016249 -0.020076 0.001030 0.019046 1.886336 1.564896 0.116943 0.151301 1.792549 0.338395 2.301563 -0.000003 25 H 2.348042 -1.287374 10.422877 0.093416 1.056608 0.75688228E+01 0.73558203E+02 1.734784 1.623368 -0.921786 2.433177 0.998227 3.586710 10.113712 0.482688 1.305680 -0.702738 -0.009632 0.045849 -0.006116 0.047247 -0.003790 0.002801 0.005142 -0.028716 0.003430 -0.016137 0.000291 0.015846 1.780747 1.526724 -0.328142 0.102471 2.316513 -0.159195 1.499004 0.000004 26 H 5.937127 2.655806 1.011642 0.120984 0.954547 0.69341634E+01 0.66774126E+02 1.688713 1.605741 -1.295953 2.260353 0.994791 3.807565 11.140329 0.456146 1.394402 -0.682552 0.002827 0.022768 0.024697 0.033710 -0.008128 0.004711 0.001572 -0.008193 0.013541 -0.012721 0.005166 0.007555 1.714404 1.401444 -0.026505 0.081830 1.826490 0.367763 1.915277 0.000002 27 H 6.919600 1.929792 2.739864 0.119625 1.034590 0.75128784E+01 0.73219459E+02 1.742131 1.642340 -1.019651 2.396665 0.996859 3.604008 10.332762 0.466804 1.346329 -0.694132 -0.014278 0.029318 0.002082 0.032676 -0.007662 0.006144 0.006405 -0.014806 0.006959 -0.015625 0.004180 0.011446 1.779523 1.682477 -0.457178 0.035349 2.134959 -0.060099 1.521132 0.000001 28 H 8.133736 1.230994 4.464669 0.087370 1.256830 0.93530337E+01 0.94525185E+02 1.855301 1.736149 -0.980580 2.397426 0.998069 3.535088 9.717365 0.501486 1.208517 -0.726404 0.002038 0.026806 0.034848 0.044012 -0.007798 0.004750 0.008929 -0.018751 -0.002715 -0.015936 0.000149 0.015787 1.887703 1.533620 -0.000038 0.092239 1.703366 0.378323 2.426123 -0.000001 29 H -0.455945 3.833251 9.603765 0.084967 1.202381 0.98507022E+01 0.99602775E+02 1.716795 1.711146 -0.800467 2.471311 0.998427 3.468370 9.155368 0.543455 1.114649 -0.750544 -0.001036 0.023307 -0.027472 0.036042 -0.000112 0.000052 -0.003443 -0.004617 0.006638 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3.943190 2.309982 8.041872 0.121948 1.129248 0.90664169E+01 0.90505183E+02 1.699346 1.684207 -0.951744 2.412236 0.998411 3.417711 9.199065 0.522976 1.173239 -0.735145 0.004767 0.019936 -0.013936 0.024786 0.000676 -0.001168 -0.003043 -0.011457 -0.010236 -0.005110 -0.003193 0.008303 1.687618 1.417832 -0.092727 0.015765 1.878947 -0.214899 1.766075 -0.000002 39 H 5.924538 1.107533 7.614658 0.101657 1.029021 0.79602341E+01 0.78058734E+02 1.685615 1.647794 -0.815976 2.477678 0.997591 3.581325 10.023944 0.488314 1.279120 -0.708935 0.022613 0.018079 -0.002013 0.029022 0.002969 -0.003879 0.005246 0.002303 -0.012242 -0.009298 0.004052 0.005246 1.697683 2.115997 0.311287 0.031729 1.483170 0.007544 1.493883 -0.000001 40 H 5.250092 -0.225029 8.181998 0.102177 1.027338 0.82048771E+01 0.81886132E+02 1.737001 1.713472 -1.168135 2.300504 0.995190 3.913376 11.418175 0.457356 1.341879 -0.693505 -0.001825 -0.025947 0.019023 0.032225 -0.006952 -0.003607 -0.007761 -0.007868 -0.007621 -0.012373 0.000983 0.011390 1.739802 1.512765 -0.133080 0.110835 2.019216 -0.218179 1.687424 0.000001 41 H 5.236848 -0.363061 5.820360 0.102864 0.992506 0.76752894E+01 0.74297448E+02 1.619966 1.597561 -0.619711 2.565745 0.999553 3.484869 9.570945 0.507429 1.246957 -0.716193 0.033661 -0.015846 -0.018907 0.041733 -0.005543 -0.002516 0.002739 0.000689 -0.000753 -0.005447 -0.002017 0.007464 1.625288 1.692448 -0.277272 -0.187121 1.635971 0.142677 1.547447 -0.000001 42 H 4.217948 1.317175 4.497706 0.139326 0.993849 0.72805903E+01 0.70464256E+02 1.701885 1.615178 -1.093885 2.355443 0.997135 3.645864 10.447271 0.470975 1.343710 -0.693843 -0.006692 -0.012542 -0.012435 0.018887 -0.001932 0.004185 0.003058 -0.007187 0.018106 -0.008706 0.000614 0.008092 1.741011 1.453640 0.099038 0.283173 1.438662 0.083741 2.330733 0.000000 43 H 3.907541 2.166327 5.818082 0.146659 1.058007 0.82744217E+01 0.81055478E+02 1.657598 1.634642 -0.886508 2.461077 0.999101 3.296775 8.905471 0.516324 1.210986 -0.726446 -0.012822 0.003273 0.012177 0.017984 -0.003433 -0.004338 -0.000323 0.002738 -0.007942 -0.005830 -0.000600 0.006430 1.645876 1.565223 -0.255440 -0.197904 1.687227 0.119532 1.685178 0.000000 44 H 5.422024 1.917019 5.363526 0.146183 1.044191 0.79126955E+01 0.76983103E+02 1.672179 1.621180 -0.812580 2.497269 0.999333 3.303725 9.020364 0.505436 1.245573 -0.718234 0.017090 0.002070 0.002873 0.017453 0.003283 0.000001 -0.002722 0.007004 -0.013501 -0.006289 -0.000852 0.007141 1.681984 2.031619 0.313194 -0.118881 1.533226 -0.128051 1.481107 0.000001 45 H 6.504915 -1.550679 10.495788 0.091620 1.038398 0.74088279E+01 0.72033693E+02 1.747887 1.630119 -1.039357 2.375372 0.996701 3.729266 10.717801 0.468381 1.344995 -0.693537 -0.023965 0.010384 -0.036550 0.044923 -0.007562 0.006800 0.001770 0.007679 0.034472 -0.015237 0.000820 0.014417 1.801062 1.756198 -0.216493 0.474716 1.571270 -0.224388 2.075717 0.000001 46 H -1.097094 -3.210839 10.371611 0.117025 0.999738 0.73562459E+01 0.71633767E+02 1.719713 1.637098 -1.263285 2.276785 0.994242 3.783471 11.001263 0.460384 1.366232 -0.688525 0.014592 -0.008185 -0.030233 0.034554 -0.007383 -0.000262 0.002465 -0.007548 0.018239 -0.011397 0.003419 0.007978 1.741533 1.498132 -0.192789 -0.112688 1.600666 0.224676 2.125801 0.000001 47 H 2.486515 7.354039 10.281611 0.128711 1.046981 0.76985555E+01 0.75160673E+02 1.725690 1.640485 -1.112913 2.357241 0.996282 3.527760 9.980182 0.478584 1.310891 -0.701823 -0.012708 0.013099 -0.032717 0.037463 -0.005794 0.004155 0.004122 -0.005746 0.025403 -0.012278 0.002041 0.010237 1.756889 1.572687 -0.219966 0.250146 1.706791 -0.326854 1.991189 -0.000000 48 H 3.762803 5.380679 10.280472 0.091289 1.260807 0.94648539E+01 0.95900144E+02 1.853977 1.743133 -0.991387 2.394456 0.997754 3.543656 9.740178 0.502137 1.203866 -0.727406 0.007946 -0.022829 -0.043707 0.049946 -0.010440 0.003473 0.001264 0.002221 0.055803 -0.020075 0.001031 0.019044 1.886395 1.564939 -0.096122 -0.165327 1.993291 0.420005 2.100956 -0.000000 49 H 6.781032 10.140233 2.733029 0.093415 1.056608 0.75688295E+01 0.73558336E+02 1.734789 1.623372 -0.921795 2.433173 0.998227 3.586725 10.113782 0.482686 1.305685 -0.702737 0.009632 -0.022934 0.040170 0.047248 -0.004022 0.002457 -0.000727 -0.014278 0.046745 -0.016137 0.000290 0.015847 1.780753 1.526727 -0.218515 0.265384 1.726061 -0.399260 2.089469 0.000001 50 H 3.191966 -0.063118 2.841256 0.120983 0.954551 0.69341959E+01 0.66774545E+02 1.688720 1.605746 -1.295943 2.260355 0.994791 3.807580 11.140397 0.456144 1.394406 -0.682551 -0.002829 0.014304 0.030394 0.033710 -0.007425 0.005755 0.002058 -0.009390 0.009948 -0.012720 0.005165 0.007555 1.714410 1.401449 -0.085788 -0.006269 1.646064 0.294406 2.095719 -0.000001 51 H 2.209489 1.811284 2.819611 0.119621 1.034614 0.75131097E+01 0.73222406E+02 1.742170 1.642374 -1.019680 2.396651 0.996858 3.604079 10.333074 0.466795 1.346343 -0.694129 0.014278 -0.009114 0.027944 0.032677 -0.008576 0.004784 0.003219 -0.006969 0.030472 -0.015626 0.004179 0.011447 1.779563 1.682512 -0.204941 0.410214 1.650177 -0.257222 2.006001 -0.000000 52 H 0.995349 3.672269 2.821889 0.087369 1.256836 0.93530857E+01 0.94525853E+02 1.855307 1.736154 -0.980613 2.397409 0.998069 3.535099 9.717406 0.501485 1.208517 -0.726404 -0.002039 0.022186 0.037957 0.044013 -0.007336 0.005435 0.002651 -0.003308 0.043610 -0.015935 0.000147 0.015788 1.887708 1.533625 -0.085464 -0.034708 2.059609 0.523161 2.069892 0.000000 53 C 1.504009 9.196781 6.846926 0.609565 20.156471 0.24659264E+03 0.51015652E+04 6.933724 5.654948 -0.120158 2.031834 0.999261 22.028123 62.164885 0.608800 0.486305 -1.009585 0.037652 0.036463 0.002579 0.052477 -0.065902 -0.045206 0.074042 -0.037879 0.042675 -0.077545 -0.049937 0.127482 7.663002 9.882117 2.295417 1.734447 5.838801 -1.019887 7.268088 -0.000003 54 C 9.361275 8.367780 6.835420 -0.049097 28.258115 0.42337615E+03 0.98151512E+04 8.003821 6.747737 -0.199244 1.953264 0.998224 26.871183 74.885580 0.655110 0.403293 -1.080697 -0.095591 0.028836 -0.003064 0.099893 -0.019995 -0.021210 0.014192 -0.008146 0.079399 -0.034817 -0.008742 0.043559 8.931767 9.764435 1.256213 0.166859 6.553334 1.592364 10.477531 0.000006 55 C 8.743926 8.230173 5.471526 -0.177968 27.531744 0.43308145E+03 0.10223082E+05 8.052316 6.953774 -0.146011 1.939177 0.999272 29.627949 86.758128 0.619714 0.418700 -1.057433 0.084646 -0.039170 0.004196 0.093364 -0.009604 -0.031818 0.025538 -0.008279 0.086250 -0.035054 -0.020844 0.055897 8.880748 7.982979 0.137666 0.378737 6.691732 2.710104 11.967532 -0.000001 56 C 9.657052 7.511963 4.499985 -0.321101 31.354636 0.47870825E+03 0.11542531E+05 8.660406 7.214038 -0.168509 1.926247 0.997893 30.784577 89.978071 0.623102 0.407678 -1.068579 -0.063088 0.045642 0.052613 0.093975 0.002145 -0.017277 0.003767 -0.028921 0.009993 -0.026584 0.011128 0.015456 9.723514 8.157744 0.126427 0.794267 7.618243 3.447908 13.394556 0.000004 57 C 9.038475 7.278220 3.151129 0.659011 20.297880 0.23724400E+03 0.48543828E+04 6.956653 5.521523 0.004482 2.073186 0.999771 21.486577 60.037257 0.621174 0.481897 -1.013258 -0.012515 -0.004143 -0.026742 0.029815 0.022362 -0.070918 -0.008125 0.110797 -0.068969 -0.062861 -0.046654 0.109515 7.801543 5.298131 -0.211834 2.484440 8.123638 1.953869 9.982861 -0.000000 58 C 8.335379 9.008286 7.831113 -0.450287 27.788617 0.47380177E+03 0.11354794E+05 7.741362 6.994219 0.308190 2.061167 0.997612 31.717763 91.366674 0.660101 0.387180 -1.086267 0.047507 -0.033669 -0.065251 0.087454 -0.022630 -0.020731 0.029900 0.017397 0.025445 -0.035631 -0.014018 0.049648 8.150159 9.012750 -0.296654 -1.650233 6.145284 0.575453 9.292443 -0.000003 59 C 4.524761 8.515602 5.335729 0.673936 19.463793 0.21954484E+03 0.44151772E+04 6.788390 5.327617 -0.002362 2.078964 0.999807 21.124813 58.917296 0.628213 0.484813 -1.009626 -0.012557 0.023000 0.011395 0.028575 0.077236 -0.019248 -0.008684 0.085738 -0.133922 -0.066287 -0.047157 0.113444 7.667894 5.075718 -1.937272 0.134974 8.020083 2.512371 9.907882 -0.000001 60 C 5.026863 7.335862 4.548972 -0.318023 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8.298394 7.132731 0.478125 2.195652 0.998921 27.596531 72.476879 0.715723 0.356405 -1.141156 0.008339 0.027409 -0.018088 0.033882 -0.037822 0.025664 0.043911 0.064871 0.004607 -0.081513 0.031387 0.050126 9.093124 11.947738 0.906812 3.729197 5.527610 -0.551333 9.804023 0.000120 102 O -0.955650 -2.205882 5.969714 -0.533847 34.428748 0.59146882E+03 0.14561330E+05 8.349756 7.547800 0.308607 2.142889 0.998327 27.805335 73.954010 0.688806 0.361194 -1.137305 0.006357 -0.002270 0.015016 0.016464 0.001503 -0.056615 -0.004087 -0.086599 0.029453 -0.082818 0.036183 0.046635 8.723902 8.631808 2.659438 -0.981366 8.875973 -2.699965 8.663925 -0.000094 103 O 8.557222 8.237660 2.515435 -0.528629 33.838380 0.57636439E+03 0.14093684E+05 8.257345 7.457325 0.279041 2.143577 0.996954 27.451222 72.692492 0.692275 0.361826 -1.137156 -0.001766 -0.016013 -0.011099 0.019564 -0.014319 0.001577 -0.054106 0.089940 0.018619 -0.082507 0.032276 0.050231 8.572080 7.465964 -1.674607 2.711071 8.491171 -1.718607 9.759105 0.000142 104 O 9.032340 6.064234 2.746244 -0.553179 34.913642 0.54348937E+03 0.13085089E+05 8.421376 7.162326 0.492874 2.196290 0.998971 27.781418 72.797817 0.718740 0.353955 -1.144388 -0.012023 0.007604 -0.021346 0.025652 0.030258 -0.041853 0.063262 -0.011385 -0.075490 -0.096202 0.032758 0.063445 9.314244 5.987060 0.213463 0.796771 12.640811 4.718845 9.314861 -0.000145 105 O 3.945166 9.410175 4.705617 -0.543727 34.803451 0.59353735E+03 0.14625408E+05 8.433594 7.578823 0.254256 2.133176 0.996513 27.668393 73.629389 0.684951 0.362900 -1.135935 0.004504 0.002910 0.019291 0.020023 -0.009730 -0.002439 -0.029328 0.001450 -0.217721 -0.080210 0.030816 0.049393 8.815391 7.752556 -3.256651 0.808611 11.005285 -0.336644 7.688332 -0.000173 106 O 4.733628 8.554878 6.556421 -0.550225 36.040180 0.54418223E+03 0.13119436E+05 8.635076 7.198233 0.362319 2.159617 0.998165 27.640654 72.721788 0.711535 0.357058 -1.140720 -0.015624 0.030844 -0.003144 0.034718 0.055644 -0.018073 0.027959 0.067225 0.139806 -0.096052 0.041415 0.054637 9.642288 6.358284 -0.448574 0.852576 6.697154 2.790390 15.871425 0.000202 107 O 6.699236 5.070436 1.682425 -0.527738 35.618975 0.56578336E+03 0.13768735E+05 8.568524 7.366683 0.413097 2.181798 0.998304 27.521434 72.664579 0.699741 0.359687 -1.139031 0.005271 0.026324 -0.001891 0.026914 -0.034246 0.010744 0.030211 0.071583 0.067931 -0.071736 0.033225 0.038511 9.387379 11.771368 -2.554091 -2.956878 10.061008 1.370014 6.329760 -0.000138 108 O 6.114290 7.215194 1.650982 -0.533269 37.405625 0.62642837E+03 0.15652812E+05 8.884362 7.804261 0.153376 2.093569 0.997084 28.006860 75.167887 0.672298 0.364606 -1.134069 0.007093 -0.012636 -0.000856 0.014516 0.045137 0.021847 -0.013326 -0.069379 0.094447 -0.078573 0.036348 0.042225 9.508658 9.285481 2.319269 -2.283038 12.152378 -1.887492 7.088113 0.000150 109 O 6.785768 3.804054 11.210659 -0.537461 34.117636 0.53529564E+03 0.12853128E+05 8.298295 7.132656 0.478112 2.195647 0.998922 27.596533 72.476517 0.715733 0.356402 -1.141160 -0.008337 -0.027083 0.018576 0.033883 -0.038027 0.025378 0.043568 0.065684 0.007104 -0.081513 0.031386 0.050127 9.093005 11.947573 -3.113002 -2.244533 9.581994 1.097106 5.749448 0.000157 110 O 10.084738 6.360930 0.204949 -0.533841 34.427550 0.59144316E+03 0.14560519E+05 8.349509 7.547593 0.308696 2.142914 0.998326 27.804906 73.952061 0.688822 0.361190 -1.137310 -0.006369 0.014764 0.003559 0.016469 0.053012 0.019920 -0.012896 -0.064913 0.094440 -0.082806 0.036173 0.046633 8.723631 8.631511 1.910662 -2.093886 10.577727 -2.007885 6.961655 -0.000133 111 O 0.571856 -0.772373 8.578452 -0.528627 33.838224 0.57636148E+03 0.14093598E+05 8.257331 7.457316 0.279040 2.143576 0.996954 27.451137 72.692279 0.692274 0.361827 -1.137155 0.001766 -0.004254 -0.019021 0.019571 -0.006851 0.012671 -0.019815 0.005603 -0.234370 -0.082501 0.032275 0.050226 8.572065 7.465953 -3.142140 0.530216 10.778464 -0.788653 7.471776 0.000194 112 O 0.096742 0.260025 6.652003 -0.553175 34.913767 0.54349237E+03 0.13085182E+05 8.421404 7.162355 0.492855 2.196285 0.998971 27.781457 72.798027 0.718737 0.353956 -1.144387 0.012026 -0.022638 -0.000989 0.025653 0.050173 -0.012261 0.030159 0.070040 0.168773 -0.096208 0.032763 0.063445 9.314268 5.987083 -0.657708 -0.497854 6.493878 2.219652 15.461844 -0.000209 113 O 5.183904 0.814922 10.489522 -0.543721 34.803362 0.59353479E+03 0.14625338E+05 8.433606 7.578827 0.254237 2.133171 0.996513 27.668316 73.629298 0.684947 0.362902 -1.135933 -0.004504 0.016778 0.009960 0.020025 -0.001403 0.009939 -0.058733 0.073783 -0.000708 -0.080208 0.030811 0.049397 8.815406 7.752552 -1.975624 2.712297 8.393752 -1.398424 10.299913 -0.000121 114 O 4.395439 2.851571 10.394282 -0.550221 36.039741 0.54417340E+03 0.13119156E+05 8.634965 7.198141 0.362407 2.159644 0.998165 27.640571 72.721132 0.711546 0.357055 -1.140723 0.015619 -0.014526 0.027385 0.034711 0.037701 -0.044746 0.056142 -0.002101 -0.068173 -0.096057 0.041420 0.054637 9.642166 6.358205 -0.958756 0.094406 12.622737 5.199567 9.945554 0.000155 115 O 2.429850 -0.351160 5.330716 -0.527733 35.619177 0.56578665E+03 0.13768842E+05 8.568579 7.366723 0.413093 2.181799 0.998303 27.521443 72.664792 0.699736 0.359689 -1.139029 -0.005270 -0.011668 0.023676 0.026916 -0.022850 0.027684 0.045977 0.032790 -0.048402 -0.071736 0.033224 0.038511 9.387447 11.771461 1.777210 3.479700 5.903094 -0.320498 10.487785 -0.000110 116 O 3.014793 -1.188075 7.305697 -0.533268 37.405415 0.62642368E+03 0.15652667E+05 8.884338 7.804237 0.153373 2.093570 0.997084 28.006734 75.167508 0.672298 0.364606 -1.134068 -0.007096 0.003961 -0.012030 0.014518 -0.003234 -0.050035 -0.005173 -0.089429 0.034265 -0.078564 0.036342 0.042223 9.508635 9.285463 2.988442 -1.288615 9.123570 -3.118907 10.116872 0.000099 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000014 The total net atomic charge of the unit cell is -0.000002 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= 5991 The rms potential error without charges in kcal/mol is= 2.21773 The rms potential error with partial charges in kcal/mol is= 0.37836 The RRMSE value at monopole order= 0.17061 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.38113 The RRMSE value at monopole order with cloud penetration is= 0.17186 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.21434 The RRMSE value at dipole order= 0.09665 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.20489 The RRMSE value at dipole order with cloud penetration= 0.09239 ****************************************************** 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.