110 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.248000 0.000000 0.000000 }, { 0.000000 12.248000 0.000000 }, { 0.000000 0.000000 22.876700 }] Cu 0.000000 7.443232 0.000000 0.851180 Cu 0.000000 4.804768 0.000000 0.851156 Cu 4.804768 0.000000 11.438350 0.825840 Cu 7.443232 0.000000 11.438350 0.825845 H 7.484753 8.108176 18.331100 0.114144 H 9.143132 8.111850 19.911880 0.118885 H 4.763247 4.139824 18.331100 0.114143 H 3.104868 4.136150 19.911880 0.118874 H 4.139824 7.484753 6.892750 0.114354 H 4.136150 9.143132 8.473530 0.119296 H 8.108176 4.763247 6.892750 0.114354 H 8.111850 3.104868 8.473530 0.119295 H 4.763247 8.108176 4.545600 0.114145 H 3.104868 8.111850 2.964820 0.118884 H 7.484753 4.139824 4.545600 0.114144 H 9.143132 4.136150 2.964820 0.118876 H 8.108176 7.484753 15.983950 0.114353 H 8.111850 9.143132 14.403170 0.119294 H 4.139824 4.763247 15.983950 0.114354 H 4.136150 3.104868 14.403170 0.119298 H 4.763247 4.139824 4.545600 0.114144 H 3.104868 4.136150 2.964820 0.118875 H 7.484753 8.108176 4.545600 0.114144 H 9.143132 8.111850 2.964820 0.118885 H 8.108176 4.763247 15.983950 0.114354 H 8.111850 3.104868 14.403170 0.119297 H 4.139824 7.484753 15.983950 0.114353 H 4.136150 9.143132 14.403170 0.119295 H 7.484753 4.139824 18.331100 0.114144 H 9.143132 4.136150 19.911880 0.118877 H 4.763247 8.108176 18.331100 0.114144 H 3.104868 8.111850 19.911880 0.118883 H 4.139824 4.763247 6.892750 0.114354 H 4.136150 3.104868 8.473530 0.119297 H 8.108176 7.484753 6.892750 0.114354 H 8.111850 9.143132 8.473530 0.119295 C 7.828922 7.301033 18.638791 -0.151089 C 8.818560 7.302258 19.591606 -0.092838 C 4.419078 4.946967 18.638791 -0.151089 C 3.429440 4.945742 19.591606 -0.092836 C 4.946967 7.828922 7.200441 -0.150656 C 4.945742 8.818560 8.153256 -0.093431 C 7.301033 4.419078 7.200441 -0.150656 C 7.302258 3.429440 8.153256 -0.093431 C 4.419078 7.301033 4.237909 -0.151089 C 3.429440 7.302258 3.285094 -0.092837 C 7.828922 4.946967 4.237909 -0.151089 C 8.818560 4.945742 3.285094 -0.092835 C 7.301033 7.828922 15.676259 -0.150656 C 7.302258 8.818560 14.723444 -0.093432 C 4.946967 4.419078 15.676259 -0.150655 C 4.945742 3.429440 14.723444 -0.093432 C 4.419078 4.946967 4.237909 -0.151089 C 3.429440 4.945742 3.285094 -0.092835 C 7.828922 7.301033 4.237909 -0.151089 C 8.818560 7.302258 3.285094 -0.092837 C 7.301033 4.419078 15.676259 -0.150655 C 7.302258 3.429440 14.723444 -0.093432 C 4.946967 7.828922 15.676259 -0.150656 C 4.945742 8.818560 14.723444 -0.093431 C 7.828922 4.946967 18.638791 -0.151089 C 8.818560 4.945742 19.591606 -0.092836 C 4.419078 7.301033 18.638791 -0.151089 C 3.429440 7.302258 19.591606 -0.092838 C 4.946967 4.419078 7.200441 -0.150655 C 4.945742 3.429440 8.153256 -0.093431 C 7.301033 7.828922 7.200441 -0.150656 C 7.302258 8.818560 8.153256 -0.093431 C 7.343901 6.124000 18.136648 0.090564 C 10.473265 6.124000 21.128920 0.584889 C 9.339100 6.124000 20.078880 -0.021572 C 4.904099 6.124000 18.136648 0.090564 C 1.774735 6.124000 21.128920 0.584889 C 2.908900 6.124000 20.078880 -0.021572 C 6.124000 7.343901 6.698298 0.090698 C 6.124000 10.473265 9.690570 0.581738 C 6.124000 9.339100 8.640530 -0.017782 C 6.124000 4.904099 6.698298 0.090698 C 6.124000 1.774735 9.690570 0.581738 C 6.124000 2.908900 8.640530 -0.017781 C 4.904099 6.124000 4.740052 0.090564 C 1.774735 6.124000 1.747780 0.584889 C 2.908900 6.124000 2.797820 -0.021572 C 7.343901 6.124000 4.740052 0.090564 C 10.473265 6.124000 1.747780 0.584889 C 9.339100 6.124000 2.797820 -0.021572 C 6.124000 7.343901 16.178402 0.090698 C 6.124000 10.473265 13.186130 0.581738 C 6.124000 9.339100 14.236170 -0.017782 C 6.124000 4.904099 16.178402 0.090698 C 6.124000 1.774735 13.186130 0.581738 C 6.124000 2.908900 14.236170 -0.017781 C 6.124000 6.124000 17.157525 -0.042101 C 6.124000 6.124000 5.719175 -0.042101 O 10.862751 7.256940 21.514850 -0.523646 O 1.385249 4.991060 21.514850 -0.523641 O 4.991060 10.862751 10.076500 -0.518013 O 7.256940 1.385249 10.076500 -0.518014 O 1.385249 7.256940 1.361850 -0.523646 O 10.862751 4.991060 1.361850 -0.523642 O 7.256940 10.862751 12.800200 -0.518014 O 4.991060 1.385249 12.800200 -0.518013 O 1.385249 4.991060 1.361850 -0.523642 O 10.862751 7.256940 1.361850 -0.523646 O 7.256940 1.385249 12.800200 -0.518014 O 4.991060 10.862751 12.800200 -0.518013 O 10.862751 4.991060 21.514850 -0.523642 O 1.385249 7.256940 21.514850 -0.523646 O 4.991060 1.385249 10.076500 -0.518013 O 7.256940 10.862751 10.076500 -0.518014 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 0.000000 7.443232 0.000000 0.851180 51.208706 0.75800119E+03 0.19201120E+05 12.069157 9.525215 1.032984 2.262849 0.996019 40.009231 96.754281 0.538689 0.448860 -1.113862 0.000000 0.151159 0.000000 0.151159 0.000000 0.000000 -0.000000 0.171814 0.151077 -0.111087 0.050359 0.060728 16.168940 21.545762 -0.000001 -0.000002 7.516311 0.000000 19.444747 0.633782 2 Cu 0.000000 4.804768 0.000000 0.851156 51.212687 0.75806215E+03 0.19203102E+05 12.069927 9.525718 1.032881 2.262811 0.996018 40.009869 96.757766 0.538664 0.448871 -1.113852 0.000000 -0.151159 0.000000 0.151159 -0.000000 0.000000 0.000000 0.171832 0.151093 -0.111098 0.050364 0.060734 16.170135 21.547454 0.000001 -0.000001 7.516733 -0.000001 19.446218 -0.633807 3 Cu 4.804768 0.000000 11.438350 0.825840 53.221889 0.79366636E+03 0.20360890E+05 12.431732 9.795028 0.946102 2.230879 0.995716 40.542168 99.045368 0.526675 0.453320 -1.109808 -0.146712 -0.000000 -0.000000 0.146712 -0.000000 -0.000000 0.000000 -0.172968 0.151812 -0.111786 0.050604 0.061182 16.683713 7.735346 -0.000002 -0.000001 22.253270 -0.000002 20.062522 -0.000056 4 Cu 7.443232 0.000000 11.438350 0.825845 53.221698 0.79366262E+03 0.20360764E+05 12.431683 9.794988 0.946116 2.230884 0.995716 40.542167 99.045198 0.526677 0.453318 -1.109809 0.146711 -0.000000 -0.000000 0.146711 0.000000 0.000000 0.000000 -0.172944 0.151787 -0.111770 0.050596 0.061174 16.683649 7.735315 0.000002 0.000000 22.253185 -0.000003 20.062447 0.000064 5 H 7.484753 8.108176 18.331100 0.114144 1.178406 0.87073902E+01 0.85954685E+02 1.739864 1.646818 -0.996849 2.402483 0.998218 3.344482 8.920232 0.531239 1.167978 -0.736767 -0.011063 0.033983 -0.007099 0.036437 -0.000604 0.008351 0.002551 -0.022503 -0.036253 -0.017849 0.000335 0.017514 1.797770 1.668100 -0.275243 0.290758 1.988683 -0.297169 1.736527 -0.000086 6 H 9.143132 8.111850 19.911880 0.118885 1.120347 0.80366648E+01 0.77237077E+02 1.642654 1.551892 -0.886463 2.462093 0.999001 3.154668 8.121181 0.567123 1.123773 -0.748941 0.012625 0.035752 0.012980 0.040076 0.000828 0.008293 0.001465 -0.024170 -0.025304 -0.016456 -0.000013 0.016469 1.678194 1.584735 0.262616 0.286907 1.883897 0.251591 1.565949 0.000238 7 H 4.763247 4.139824 18.331100 0.114143 1.178408 0.87074171E+01 0.85955077E+02 1.739871 1.646825 -0.996849 2.402483 0.998218 3.344487 8.920272 0.531235 1.167984 -0.736765 0.011063 -0.033983 -0.007099 0.036437 -0.000604 -0.008351 -0.002551 -0.022503 -0.036253 -0.017849 0.000335 0.017514 1.797778 1.668108 -0.275244 -0.290761 1.988689 0.297170 1.736536 0.000085 8 H 3.104868 4.136150 19.911880 0.118874 1.120401 0.80371736E+01 0.77243489E+02 1.642741 1.551969 -0.886480 2.462086 0.999001 3.154729 8.121521 0.567092 1.123812 -0.748932 -0.012625 -0.035753 0.012981 0.040077 0.000828 -0.008293 -0.001465 -0.024170 -0.025304 -0.016456 -0.000012 0.016469 1.678285 1.584820 0.262639 -0.286934 1.884004 -0.251613 1.566032 -0.000241 9 H 4.139824 7.484753 6.892750 0.114354 1.177187 0.86957919E+01 0.85810210E+02 1.738593 1.645666 -0.996293 2.402909 0.998226 3.342285 8.912346 0.531460 1.167900 -0.736791 -0.034002 -0.011073 -0.007121 0.036462 0.000616 -0.002556 0.008356 0.022491 -0.036266 -0.017856 0.000344 0.017511 1.796442 1.987151 0.275018 0.296887 1.666933 0.290449 1.735241 0.000001 10 H 4.136150 9.143132 8.473530 0.119296 1.120000 0.80337555E+01 0.77203849E+02 1.642499 1.551757 -0.889849 2.460749 0.998989 3.153634 8.118833 0.567056 1.123984 -0.748889 -0.035880 0.012566 0.012932 0.040156 -0.000856 -0.001495 0.008108 0.024310 -0.025375 -0.016311 -0.000244 0.016556 1.678020 1.883693 -0.262533 -0.251505 1.584594 0.286867 1.565774 0.000000 11 H 8.108176 4.763247 6.892750 0.114354 1.177191 0.86958338E+01 0.85810782E+02 1.738602 1.645675 -0.996293 2.402910 0.998226 3.342291 8.912389 0.531456 1.167906 -0.736790 0.034002 0.011073 -0.007121 0.036462 0.000616 0.002556 -0.008356 0.022491 -0.036266 -0.017856 0.000344 0.017511 1.796451 1.987161 0.275021 -0.296889 1.666942 -0.290452 1.735251 -0.000001 12 H 8.111850 3.104868 8.473530 0.119295 1.120011 0.80338554E+01 0.77205111E+02 1.642516 1.551772 -0.889851 2.460747 0.998989 3.153646 8.118901 0.567050 1.123991 -0.748887 0.035880 -0.012566 0.012932 0.040156 -0.000856 0.001495 -0.008108 0.024310 -0.025375 -0.016311 -0.000244 0.016556 1.678038 1.883714 -0.262538 0.251509 1.584611 -0.286872 1.565790 0.000001 13 H 4.763247 8.108176 4.545600 0.114145 1.178405 0.87073858E+01 0.85954632E+02 1.739863 1.646818 -0.996849 2.402483 0.998218 3.344481 8.920229 0.531239 1.167978 -0.736767 0.011063 0.033983 0.007099 0.036437 0.000604 0.008351 -0.002551 -0.022503 -0.036253 -0.017849 0.000335 0.017514 1.797769 1.668099 0.275243 0.290758 1.988682 0.297168 1.736526 -0.000087 14 H 3.104868 8.111850 2.964820 0.118884 1.120351 0.80367055E+01 0.77237588E+02 1.642661 1.551898 -0.886465 2.462092 0.999001 3.154672 8.121205 0.567121 1.123776 -0.748940 -0.012625 0.035752 -0.012980 0.040076 -0.000828 0.008293 -0.001465 -0.024170 -0.025304 -0.016456 -0.000013 0.016469 1.678201 1.584742 -0.262618 0.286909 1.883906 -0.251593 1.565955 0.000237 15 H 7.484753 4.139824 4.545600 0.114144 1.178407 0.87074137E+01 0.85955040E+02 1.739871 1.646825 -0.996848 2.402484 0.998218 3.344486 8.920271 0.531235 1.167985 -0.736765 -0.011063 -0.033983 0.007099 0.036437 0.000604 -0.008351 0.002551 -0.022503 -0.036253 -0.017849 0.000335 0.017514 1.797778 1.668108 0.275244 -0.290761 1.988689 -0.297170 1.736536 0.000085 16 H 9.143132 4.136150 2.964820 0.118876 1.120395 0.80371143E+01 0.77242752E+02 1.642732 1.551961 -0.886476 2.462087 0.999001 3.154720 8.121481 0.567095 1.123809 -0.748932 0.012625 -0.035753 -0.012981 0.040077 -0.000828 -0.008293 0.001465 -0.024170 -0.025304 -0.016456 -0.000012 0.016469 1.678276 1.584812 -0.262637 -0.286931 1.883993 0.251611 1.566023 -0.000241 17 H 8.108176 7.484753 15.983950 0.114353 1.177190 0.86958216E+01 0.85810616E+02 1.738599 1.645672 -0.996294 2.402909 0.998226 3.342289 8.912376 0.531457 1.167905 -0.736790 0.034002 -0.011073 0.007121 0.036462 -0.000616 -0.002556 -0.008356 0.022491 -0.036266 -0.017856 0.000344 0.017511 1.796449 1.987158 -0.275020 0.296888 1.666940 -0.290451 1.735249 0.000001 18 H 8.111850 9.143132 14.403170 0.119294 1.120014 0.80338891E+01 0.77205527E+02 1.642521 1.551776 -0.889853 2.460746 0.998989 3.153651 8.118923 0.567048 1.123993 -0.748887 0.035880 0.012566 -0.012932 0.040156 0.000856 -0.001494 -0.008108 0.024310 -0.025375 -0.016311 -0.000244 0.016556 1.678044 1.883720 0.262539 -0.251510 1.584616 -0.286874 1.565795 0.000001 19 H 4.139824 4.763247 15.983950 0.114354 1.177189 0.86958095E+01 0.85810449E+02 1.738596 1.645670 -0.996293 2.402909 0.998226 3.342287 8.912362 0.531458 1.167903 -0.736790 -0.034002 0.011073 0.007121 0.036462 -0.000616 0.002556 0.008356 0.022491 -0.036266 -0.017856 0.000344 0.017511 1.796446 1.987156 -0.275020 -0.296888 1.666936 0.290450 1.735245 -0.000001 20 H 4.136150 3.104868 14.403170 0.119298 1.119990 0.80336609E+01 0.77202663E+02 1.642483 1.551743 -0.889845 2.460750 0.998989 3.153623 8.118773 0.567061 1.123977 -0.748891 -0.035880 -0.012566 -0.012932 0.040156 0.000856 0.001495 0.008108 0.024310 -0.025375 -0.016311 -0.000245 0.016556 1.678004 1.883673 0.262529 0.251501 1.584579 0.286862 1.565759 0.000001 21 H 4.763247 4.139824 4.545600 0.114144 1.178408 0.87074175E+01 0.85955094E+02 1.739872 1.646826 -0.996848 2.402484 0.998218 3.344486 8.920274 0.531235 1.167986 -0.736765 0.011063 -0.033983 0.007099 0.036437 -0.000604 0.008351 0.002551 -0.022503 -0.036253 -0.017849 0.000335 0.017514 1.797779 1.668109 -0.275245 0.290761 1.988691 -0.297170 1.736537 0.000085 22 H 3.104868 4.136150 2.964820 0.118875 1.120399 0.80371477E+01 0.77243173E+02 1.642738 1.551966 -0.886478 2.462087 0.999001 3.154724 8.121503 0.567093 1.123812 -0.748932 -0.012625 -0.035753 -0.012981 0.040077 0.000828 0.008293 0.001465 -0.024170 -0.025304 -0.016456 -0.000012 0.016469 1.678282 1.584817 0.262638 0.286933 1.884000 0.251612 1.566029 -0.000241 23 H 7.484753 8.108176 4.545600 0.114144 1.178405 0.87073878E+01 0.85954658E+02 1.739864 1.646818 -0.996849 2.402483 0.998218 3.344481 8.920230 0.531239 1.167978 -0.736767 -0.011063 0.033983 0.007099 0.036437 -0.000604 -0.008351 -0.002551 -0.022503 -0.036253 -0.017849 0.000335 0.017514 1.797770 1.668100 -0.275243 -0.290758 1.988683 0.297169 1.736527 -0.000086 24 H 9.143132 8.111850 2.964820 0.118885 1.120347 0.80366651E+01 0.77237081E+02 1.642654 1.551892 -0.886463 2.462093 0.999001 3.154667 8.121179 0.567123 1.123773 -0.748941 0.012625 0.035752 -0.012980 0.040076 0.000828 -0.008293 -0.001465 -0.024170 -0.025304 -0.016456 -0.000013 0.016469 1.678194 1.584735 0.262616 -0.286907 1.883898 -0.251591 1.565949 0.000238 25 H 8.108176 4.763247 15.983950 0.114354 1.177190 0.86958201E+01 0.85810598E+02 1.738599 1.645672 -0.996293 2.402909 0.998226 3.342289 8.912376 0.531457 1.167905 -0.736790 0.034002 0.011073 0.007121 0.036462 0.000616 -0.002556 0.008356 0.022491 -0.036266 -0.017856 0.000344 0.017511 1.796448 1.987158 0.275020 0.296889 1.666939 0.290451 1.735248 -0.000001 26 H 8.111850 3.104868 14.403170 0.119297 1.120004 0.80337921E+01 0.77204315E+02 1.642505 1.551762 -0.889849 2.460749 0.998989 3.153639 8.118861 0.567054 1.123986 -0.748889 0.035880 -0.012566 -0.012932 0.040156 -0.000856 -0.001494 0.008108 0.024310 -0.025375 -0.016311 -0.000245 0.016556 1.678027 1.883700 -0.262535 -0.251506 1.584600 0.286869 1.565780 0.000001 27 H 4.139824 7.484753 15.983950 0.114353 1.177190 0.86958120E+01 0.85810469E+02 1.738596 1.645669 -0.996294 2.402909 0.998226 3.342288 8.912361 0.531459 1.167902 -0.736791 -0.034002 -0.011073 0.007121 0.036462 0.000616 0.002556 -0.008356 0.022491 -0.036266 -0.017856 0.000344 0.017511 1.796445 1.987155 0.275019 -0.296888 1.666936 -0.290450 1.735245 0.000001 28 H 4.136150 9.143132 14.403170 0.119295 1.120001 0.80337590E+01 0.77203884E+02 1.642499 1.551757 -0.889850 2.460748 0.998989 3.153636 8.118836 0.567056 1.123983 -0.748889 -0.035880 0.012566 -0.012932 0.040156 -0.000856 0.001495 -0.008108 0.024310 -0.025375 -0.016311 -0.000244 0.016556 1.678020 1.883693 -0.262533 0.251505 1.584594 -0.286867 1.565774 0.000001 29 H 7.484753 4.139824 18.331100 0.114144 1.178406 0.87074045E+01 0.85954913E+02 1.739869 1.646823 -0.996848 2.402484 0.998218 3.344485 8.920262 0.531236 1.167983 -0.736766 -0.011063 -0.033983 -0.007099 0.036437 0.000604 0.008351 -0.002551 -0.022503 -0.036253 -0.017849 0.000335 0.017514 1.797775 1.668106 0.275244 0.290760 1.988687 0.297170 1.736533 0.000085 30 H 9.143132 4.136150 19.911880 0.118877 1.120393 0.80370970E+01 0.77242534E+02 1.642729 1.551958 -0.886476 2.462088 0.999001 3.154719 8.121472 0.567096 1.123807 -0.748933 0.012625 -0.035753 0.012981 0.040077 -0.000828 0.008293 -0.001465 -0.024170 -0.025304 -0.016456 -0.000012 0.016469 1.678272 1.584808 -0.262636 0.286930 1.883989 -0.251610 1.566020 -0.000241 31 H 4.763247 8.108176 18.331100 0.114144 1.178407 0.87074039E+01 0.85954861E+02 1.739866 1.646820 -0.996850 2.402483 0.998218 3.344484 8.920242 0.531238 1.167979 -0.736767 0.011063 0.033983 -0.007099 0.036437 0.000604 -0.008351 0.002551 -0.022503 -0.036253 -0.017849 0.000335 0.017514 1.797772 1.668102 0.275243 -0.290759 1.988685 -0.297169 1.736529 -0.000087 32 H 3.104868 8.111850 19.911880 0.118883 1.120354 0.80367339E+01 0.77237940E+02 1.642665 1.551902 -0.886467 2.462091 0.999001 3.154677 8.121226 0.567120 1.123777 -0.748940 -0.012625 0.035752 0.012980 0.040076 -0.000828 -0.008293 0.001465 -0.024170 -0.025304 -0.016456 -0.000013 0.016469 1.678205 1.584746 -0.262619 -0.286910 1.883911 0.251593 1.565959 0.000237 33 H 4.139824 4.763247 6.892750 0.114354 1.177190 0.86958152E+01 0.85810521E+02 1.738597 1.645670 -0.996293 2.402909 0.998226 3.342288 8.912366 0.531458 1.167903 -0.736790 -0.034002 0.011073 -0.007121 0.036462 -0.000616 -0.002556 -0.008356 0.022491 -0.036266 -0.017856 0.000344 0.017511 1.796447 1.987157 -0.275020 0.296888 1.666937 -0.290450 1.735246 -0.000001 34 H 4.136150 3.104868 8.473530 0.119297 1.119996 0.80337201E+01 0.77203402E+02 1.642493 1.551751 -0.889848 2.460749 0.998989 3.153630 8.118810 0.567058 1.123981 -0.748890 -0.035880 -0.012566 0.012932 0.040156 0.000856 -0.001495 -0.008108 0.024310 -0.025375 -0.016311 -0.000244 0.016556 1.678014 1.883685 0.262532 -0.251503 1.584588 -0.286865 1.565768 0.000000 35 H 8.108176 7.484753 6.892750 0.114354 1.177189 0.86958139E+01 0.85810518E+02 1.738598 1.645671 -0.996293 2.402910 0.998226 3.342288 8.912371 0.531458 1.167904 -0.736790 0.034002 -0.011073 -0.007121 0.036462 -0.000616 0.002556 0.008356 0.022491 -0.036266 -0.017856 0.000344 0.017511 1.796447 1.987157 -0.275020 -0.296888 1.666938 0.290451 1.735247 0.000001 36 H 8.111850 9.143132 8.473530 0.119295 1.120014 0.80338875E+01 0.77205513E+02 1.642521 1.551776 -0.889853 2.460747 0.998989 3.153650 8.118922 0.567048 1.123993 -0.748887 0.035880 0.012566 0.012932 0.040156 0.000856 0.001494 0.008108 0.024310 -0.025375 -0.016311 -0.000244 0.016556 1.678044 1.883720 0.262539 0.251510 1.584616 0.286874 1.565795 0.000001 37 C 7.828922 7.301033 18.638791 -0.151089 35.389593 0.42432214E+03 0.99411833E+04 9.450750 6.908128 0.023924 1.979831 0.999489 29.577913 85.606524 0.619880 0.421751 -1.058073 0.013956 -0.003567 0.029362 0.032705 -0.008441 -0.008671 -0.010696 -0.034183 -0.049127 -0.025700 -0.003234 0.028934 12.009860 13.449710 0.403363 8.210202 9.264297 0.191896 13.315574 -0.000502 38 C 8.818560 7.302258 19.591606 -0.092838 33.566026 0.39464429E+03 0.90561656E+04 9.077465 6.625570 0.056091 1.993224 0.999678 28.593751 81.210630 0.639876 0.417131 -1.063759 -0.020309 -0.017638 -0.012215 0.029542 0.014969 -0.007711 0.013929 -0.034257 -0.041066 -0.027840 -0.004250 0.032090 11.471815 13.213814 -0.673145 8.033254 8.684584 -0.645947 12.517046 -0.000936 39 C 4.419078 4.946967 18.638791 -0.151089 35.389646 0.42432216E+03 0.99411858E+04 9.450770 6.908131 0.023931 1.979834 0.999489 29.577912 85.606586 0.619879 0.421752 -1.058073 -0.013955 0.003567 0.029362 0.032705 -0.008441 0.008671 0.010696 -0.034184 -0.049128 -0.025700 -0.003234 0.028935 12.009904 13.449778 0.403396 -8.210260 9.264300 -0.191930 13.315635 0.000502 40 C 3.429440 4.945742 19.591606 -0.092836 33.565960 0.39464247E+03 0.90561224E+04 9.077472 6.625562 0.056086 1.993224 0.999678 28.593738 81.210855 0.639874 0.417131 -1.063757 0.020308 0.017638 -0.012215 0.029542 0.014968 0.007710 -0.013928 -0.034257 -0.041065 -0.027839 -0.004251 0.032089 11.471837 13.213836 -0.673091 -8.033279 8.684611 0.645896 12.517065 0.000932 41 C 4.946967 7.828922 7.200441 -0.150656 35.368502 0.42399706E+03 0.99313761E+04 9.446956 6.905306 0.024046 1.980051 0.999489 29.562894 85.545517 0.620048 0.421730 -1.058117 0.003424 0.014168 0.029437 0.032848 0.008347 0.010544 -0.008615 0.033974 -0.048782 -0.025486 -0.003218 0.028705 12.006360 9.259884 -0.403072 -0.191811 13.447604 8.208914 13.311593 -0.000008 42 C 4.945742 8.818560 8.153256 -0.093431 33.570506 0.39467181E+03 0.90567018E+04 9.077529 6.625054 0.057251 1.993584 0.999678 28.594881 81.206001 0.640027 0.417036 -1.063849 0.017219 -0.020771 -0.012656 0.029801 -0.015031 -0.014005 -0.008756 0.034529 -0.040948 -0.028834 -0.003274 0.032108 11.474122 8.684198 0.674284 0.646885 13.218754 8.036912 12.519414 -0.000005 43 C 7.301033 4.419078 7.200441 -0.150656 35.368497 0.42399682E+03 0.99313708E+04 9.446960 6.905307 0.024048 1.980052 0.999489 29.562891 85.545558 0.620047 0.421730 -1.058117 -0.003424 -0.014168 0.029437 0.032848 0.008347 -0.010544 0.008615 0.033974 -0.048782 -0.025486 -0.003218 0.028705 12.006368 9.259888 -0.403074 0.191813 13.447608 -8.208921 13.311606 0.000009 44 C 7.302258 3.429440 8.153256 -0.093431 33.570543 0.39467215E+03 0.90567139E+04 9.077541 6.625060 0.057250 1.993584 0.999678 28.594904 81.206154 0.640026 0.417037 -1.063848 -0.017219 0.020771 -0.012657 0.029801 -0.015031 0.014005 0.008756 0.034530 -0.040949 -0.028834 -0.003274 0.032108 11.474140 8.684211 0.674280 -0.646881 13.218774 -8.036928 12.519436 0.000007 45 C 4.419078 7.301033 4.237909 -0.151089 35.389612 0.42432237E+03 0.99411896E+04 9.450752 6.908128 0.023925 1.979831 0.999489 29.577922 85.606539 0.619880 0.421751 -1.058073 -0.013956 -0.003567 -0.029362 0.032705 0.008441 -0.008671 0.010696 -0.034184 -0.049127 -0.025700 -0.003234 0.028935 12.009863 13.449714 -0.403367 8.210205 9.264298 -0.191900 13.315577 -0.000502 46 C 3.429440 7.302258 3.285094 -0.092837 33.565987 0.39464369E+03 0.90561482E+04 9.077455 6.625563 0.056093 1.993225 0.999678 28.593737 81.210570 0.639876 0.417130 -1.063759 0.020309 -0.017638 0.012215 0.029542 -0.014968 -0.007711 -0.013929 -0.034257 -0.041065 -0.027840 -0.004250 0.032090 11.471802 13.213795 0.673139 8.033243 8.684580 0.645941 12.517030 -0.000937 47 C 7.828922 4.946967 4.237909 -0.151089 35.389633 0.42432212E+03 0.99411841E+04 9.450765 6.908130 0.023932 1.979834 0.999489 29.577910 85.606562 0.619879 0.421751 -1.058073 0.013955 0.003567 -0.029362 0.032705 0.008441 0.008671 -0.010696 -0.034184 -0.049127 -0.025700 -0.003234 0.028935 12.009896 13.449765 -0.403394 -8.210251 9.264297 0.191928 13.315626 0.000502 48 C 8.818560 4.945742 3.285094 -0.092835 33.565921 0.39464208E+03 0.90561094E+04 9.077459 6.625555 0.056090 1.993225 0.999678 28.593719 81.210726 0.639875 0.417131 -1.063758 -0.020308 0.017638 0.012215 0.029542 -0.014968 0.007710 0.013928 -0.034257 -0.041065 -0.027839 -0.004250 0.032089 11.471819 13.213815 0.673094 -8.033265 8.684595 -0.645898 12.517048 0.000932 49 C 7.301033 7.828922 15.676259 -0.150656 35.368514 0.42399695E+03 0.99313744E+04 9.446963 6.905308 0.024047 1.980052 0.999489 29.562894 85.545566 0.620047 0.421730 -1.058117 -0.003424 0.014168 -0.029437 0.032848 -0.008347 0.010544 0.008615 0.033974 -0.048782 -0.025486 -0.003218 0.028705 12.006376 9.259889 0.403078 -0.191817 13.447625 -8.208932 13.311615 -0.000007 50 C 7.302258 8.818560 14.723444 -0.093432 33.570559 0.39467225E+03 0.90567175E+04 9.077545 6.625061 0.057248 1.993583 0.999678 28.594913 81.206204 0.640026 0.417037 -1.063848 -0.017219 -0.020771 0.012656 0.029801 0.015031 -0.014005 0.008756 0.034530 -0.040949 -0.028834 -0.003274 0.032108 11.474148 8.684217 -0.674276 0.646877 13.218784 -8.036934 12.519443 -0.000004 51 C 4.946967 4.419078 15.676259 -0.150655 35.368454 0.42399654E+03 0.99313610E+04 9.446946 6.905302 0.024046 1.980051 0.999489 29.562877 85.545461 0.620048 0.421730 -1.058117 0.003424 -0.014168 -0.029437 0.032848 -0.008347 -0.010544 -0.008615 0.033974 -0.048782 -0.025486 -0.003218 0.028704 12.006344 9.259880 0.403063 0.191803 13.447575 8.208895 13.311576 0.000009 52 C 4.945742 3.429440 14.723444 -0.093432 33.570528 0.39467230E+03 0.90567147E+04 9.077532 6.625059 0.057251 1.993584 0.999678 28.594885 81.205984 0.640027 0.417037 -1.063849 0.017219 0.020771 0.012657 0.029801 0.015031 0.014005 -0.008756 0.034530 -0.040949 -0.028835 -0.003274 0.032108 11.474124 8.684193 -0.674295 -0.646895 13.218758 8.036915 12.519423 0.000007 53 C 4.419078 4.946967 4.237909 -0.151089 35.389638 0.42432212E+03 0.99411841E+04 9.450767 6.908129 0.023932 1.979834 0.999489 29.577911 85.606568 0.619879 0.421751 -1.058073 -0.013955 0.003567 -0.029362 0.032705 -0.008441 -0.008671 -0.010696 -0.034184 -0.049127 -0.025700 -0.003234 0.028935 12.009899 13.449771 0.403395 8.210255 9.264297 0.191929 13.315629 0.000502 54 C 3.429440 4.945742 3.285094 -0.092835 33.565922 0.39464201E+03 0.90561081E+04 9.077461 6.625555 0.056090 1.993225 0.999678 28.593720 81.210751 0.639875 0.417131 -1.063758 0.020308 0.017638 0.012215 0.029542 0.014968 -0.007710 0.013928 -0.034257 -0.041064 -0.027839 -0.004250 0.032089 11.471823 13.213818 -0.673092 8.033267 8.684599 -0.645896 12.517050 0.000932 55 C 7.828922 7.301033 4.237909 -0.151089 35.389595 0.42432221E+03 0.99411846E+04 9.450748 6.908127 0.023925 1.979831 0.999489 29.577916 85.606517 0.619880 0.421751 -1.058073 0.013956 -0.003567 -0.029362 0.032705 -0.008441 0.008671 0.010696 -0.034183 -0.049127 -0.025700 -0.003234 0.028934 12.009857 13.449704 0.403364 -8.210199 9.264296 -0.191897 13.315570 -0.000502 56 C 8.818560 7.302258 3.285094 -0.092837 33.565993 0.39464388E+03 0.90561528E+04 9.077455 6.625564 0.056093 1.993225 0.999678 28.593739 81.210556 0.639876 0.417130 -1.063759 -0.020309 -0.017638 0.012215 0.029542 0.014968 0.007711 -0.013929 -0.034257 -0.041065 -0.027840 -0.004249 0.032090 11.471801 13.213796 -0.673142 -8.033243 8.684577 0.645945 12.517031 -0.000936 57 C 7.301033 4.419078 15.676259 -0.150655 35.368481 0.42399667E+03 0.99313659E+04 9.446956 6.905305 0.024047 1.980052 0.999489 29.562883 85.545518 0.620048 0.421730 -1.058117 -0.003424 -0.014168 -0.029437 0.032848 0.008347 0.010544 -0.008615 0.033974 -0.048782 -0.025486 -0.003218 0.028704 12.006361 9.259885 -0.403072 -0.191812 13.447600 8.208914 13.311599 0.000010 58 C 7.302258 3.429440 14.723444 -0.093432 33.570565 0.39467256E+03 0.90567249E+04 9.077544 6.625063 0.057250 1.993584 0.999678 28.594911 81.206155 0.640026 0.417037 -1.063848 -0.017219 0.020771 0.012657 0.029801 -0.015031 -0.014005 -0.008756 0.034530 -0.040949 -0.028834 -0.003274 0.032108 11.474144 8.684208 0.674284 0.646885 13.218780 8.036932 12.519443 0.000008 59 C 4.946967 7.828922 15.676259 -0.150656 35.368483 0.42399674E+03 0.99313672E+04 9.446953 6.905304 0.024046 1.980051 0.999489 29.562885 85.545496 0.620048 0.421730 -1.058117 0.003424 0.014168 -0.029437 0.032848 0.008347 -0.010544 0.008615 0.033974 -0.048782 -0.025486 -0.003218 0.028705 12.006358 9.259884 -0.403069 0.191809 13.447598 -8.208911 13.311591 -0.000007 60 C 4.945742 8.818560 14.723444 -0.093431 33.570527 0.39467207E+03 0.90567095E+04 9.077534 6.625057 0.057249 1.993584 0.999678 28.594890 81.206043 0.640026 0.417037 -1.063849 0.017219 -0.020771 0.012656 0.029801 -0.015031 0.014005 0.008756 0.034530 -0.040949 -0.028834 -0.003274 0.032108 11.474129 8.684202 0.674286 -0.646887 13.218763 -8.036918 12.519423 -0.000004 61 C 7.828922 4.946967 18.638791 -0.151089 35.389629 0.42432206E+03 0.99411824E+04 9.450766 6.908130 0.023931 1.979834 0.999489 29.577906 85.606552 0.619879 0.421752 -1.058073 0.013955 0.003567 0.029362 0.032705 0.008441 -0.008671 0.010696 -0.034184 -0.049128 -0.025700 -0.003234 0.028935 12.009896 13.449767 -0.403394 8.210251 9.264296 -0.191928 13.315625 0.000502 62 C 8.818560 4.945742 19.591606 -0.092836 33.565958 0.39464261E+03 0.90561250E+04 9.077469 6.625562 0.056088 1.993225 0.999678 28.593734 81.210798 0.639875 0.417131 -1.063758 -0.020308 0.017638 -0.012215 0.029542 -0.014968 -0.007710 -0.013928 -0.034257 -0.041065 -0.027839 -0.004250 0.032089 11.471832 13.213832 0.673097 8.033275 8.684602 0.645901 12.517061 0.000933 63 C 4.419078 7.301033 18.638791 -0.151089 35.389604 0.42432216E+03 0.99411841E+04 9.450754 6.908128 0.023924 1.979831 0.999489 29.577916 85.606546 0.619880 0.421751 -1.058073 -0.013956 -0.003567 0.029362 0.032705 0.008441 0.008671 -0.010696 -0.034184 -0.049128 -0.025700 -0.003234 0.028935 12.009867 13.449720 -0.403365 -8.210210 9.264300 0.191898 13.315581 -0.000502 64 C 3.429440 7.302258 19.591606 -0.092838 33.566038 0.39464431E+03 0.90561673E+04 9.077470 6.625572 0.056089 1.993223 0.999678 28.593760 81.210702 0.639875 0.417131 -1.063759 0.020309 -0.017638 -0.012215 0.029542 -0.014969 0.007710 0.013928 -0.034258 -0.041065 -0.027840 -0.004250 0.032090 11.471823 13.213821 0.673140 -8.033260 8.684594 -0.645943 12.517053 -0.000937 65 C 4.946967 4.419078 7.200441 -0.150655 35.368472 0.42399673E+03 0.99313668E+04 9.446950 6.905303 0.024047 1.980051 0.999489 29.562885 85.545496 0.620048 0.421730 -1.058117 0.003424 -0.014168 0.029437 0.032848 -0.008347 0.010544 0.008615 0.033974 -0.048782 -0.025486 -0.003218 0.028704 12.006350 9.259884 0.403066 -0.191805 13.447583 -8.208901 13.311583 0.000009 66 C 4.945742 3.429440 8.153256 -0.093431 33.570510 0.39467196E+03 0.90567057E+04 9.077529 6.625055 0.057251 1.993584 0.999678 28.594881 81.205988 0.640027 0.417036 -1.063849 0.017219 0.020771 -0.012657 0.029801 0.015031 -0.014005 0.008756 0.034529 -0.040948 -0.028834 -0.003274 0.032108 11.474121 8.684195 -0.674289 0.646890 13.218751 -8.036911 12.519416 0.000006 67 C 7.301033 7.828922 7.200441 -0.150656 35.368516 0.42399701E+03 0.99313760E+04 9.446963 6.905308 0.024048 1.980052 0.999489 29.562895 85.545562 0.620047 0.421730 -1.058117 -0.003424 0.014168 0.029437 0.032848 -0.008347 -0.010544 -0.008615 0.033974 -0.048782 -0.025486 -0.003218 0.028705 12.006375 9.259888 0.403079 0.191818 13.447626 8.208931 13.311613 -0.000007 68 C 7.302258 8.818560 8.153256 -0.093431 33.570542 0.39467204E+03 0.90567112E+04 9.077541 6.625059 0.057249 1.993584 0.999678 28.594905 81.206168 0.640026 0.417037 -1.063848 -0.017219 -0.020771 -0.012656 0.029801 0.015031 0.014005 -0.008756 0.034530 -0.040949 -0.028834 -0.003274 0.032108 11.474142 8.684213 -0.674275 -0.646877 13.218778 8.036930 12.519435 -0.000004 69 C 7.343901 6.124000 18.136648 0.090564 35.480722 0.43045011E+03 0.10083861E+05 9.649715 7.042096 -0.268091 1.927150 0.998935 26.922929 76.989568 0.605187 0.432028 -1.055594 -0.021737 0.000000 -0.005826 0.022504 0.000000 0.012882 -0.000000 0.050062 0.068991 -0.036530 0.004541 0.031988 12.734271 14.058293 -0.000013 8.239363 10.266261 -0.000015 13.878258 -0.000001 70 C 10.473265 6.124000 21.128920 0.584889 24.296203 0.26684153E+03 0.56041450E+04 7.876017 5.813405 -0.004519 2.054503 0.999504 22.503773 63.014385 0.614061 0.474940 -1.020342 0.043968 0.000001 0.040342 0.059671 0.000001 -0.108179 0.000001 0.034534 0.050661 -0.095399 -0.025711 0.121110 10.449557 12.634899 -0.000004 7.333239 7.112335 -0.000004 11.601438 -0.000003 71 C 9.339100 6.124000 20.078880 -0.021572 39.407353 0.42965609E+03 0.99653439E+04 10.064137 6.823119 0.077672 2.030091 0.999257 26.925684 74.269794 0.649918 0.406328 -1.082152 -0.026073 -0.000000 -0.018619 0.032038 -0.000000 0.011234 -0.000000 -0.013056 -0.007810 -0.015225 0.007395 0.007830 14.359784 17.653233 -0.000008 11.525435 9.254491 -0.000008 16.171628 0.000003 72 C 4.904099 6.124000 18.136648 0.090564 35.480737 0.43045018E+03 0.10083863E+05 9.649719 7.042097 -0.268090 1.927150 0.998935 26.922932 76.989582 0.605187 0.432028 -1.055594 0.021737 0.000000 -0.005826 0.022504 -0.000000 -0.012882 -0.000000 0.050063 0.068991 -0.036530 0.004541 0.031988 12.734279 14.058304 0.000013 -8.239373 10.266266 -0.000015 13.878267 -0.000001 73 C 1.774735 6.124000 21.128920 0.584889 24.296194 0.26684144E+03 0.56041429E+04 7.876016 5.813404 -0.004518 2.054503 0.999504 22.503773 63.014396 0.614060 0.474940 -1.020342 -0.043968 0.000001 0.040342 0.059671 -0.000001 0.108179 0.000001 0.034534 0.050661 -0.095399 -0.025710 0.121110 10.449556 12.634897 0.000004 -7.333238 7.112334 -0.000004 11.601437 -0.000003 74 C 2.908900 6.124000 20.078880 -0.021572 39.407371 0.42965627E+03 0.99653496E+04 10.064141 6.823122 0.077673 2.030091 0.999257 26.925688 74.269824 0.649918 0.406328 -1.082152 0.026073 -0.000000 -0.018619 0.032038 0.000000 -0.011234 -0.000000 -0.013056 -0.007810 -0.015225 0.007395 0.007830 14.359791 17.653237 0.000008 -11.525438 9.254502 -0.000008 16.171633 0.000003 75 C 6.124000 7.343901 6.698298 0.090698 35.477450 0.43039009E+03 0.10081913E+05 9.648972 7.041441 -0.268225 1.927149 0.998935 26.918778 76.970907 0.605248 0.432008 -1.055626 -0.000000 -0.021646 -0.005991 0.022460 -0.000000 0.000000 0.012770 -0.050019 0.069172 -0.036538 0.004631 0.031908 12.734645 10.264024 0.000004 0.000005 14.060754 8.241136 13.879158 -0.000015 76 C 6.124000 10.473265 9.690570 0.581738 24.372482 0.26764400E+03 0.56247010E+04 7.891039 5.820601 -0.002431 2.054666 0.999502 22.532870 63.097636 0.613981 0.474689 -1.020571 0.000000 0.044315 0.040744 0.060199 0.000000 0.000000 -0.106307 -0.038846 0.054441 -0.092130 -0.028496 0.120626 10.478803 7.122397 -0.000003 -0.000003 12.676985 7.366260 11.637026 0.000000 77 C 6.124000 9.339100 8.640530 -0.017782 39.399382 0.42936074E+03 0.99571393E+04 10.065005 6.821760 0.079191 2.030397 0.999282 26.914764 74.243330 0.649819 0.406445 -1.082035 0.000000 -0.024512 -0.017167 0.029925 -0.000000 0.000000 0.012194 0.010578 -0.005515 -0.015363 0.006208 0.009155 14.367308 9.254156 -0.000003 -0.000003 17.667036 11.536148 16.180731 -0.000008 78 C 6.124000 4.904099 6.698298 0.090698 35.477430 0.43039003E+03 0.10081911E+05 9.648967 7.041440 -0.268225 1.927149 0.998935 26.918775 76.970895 0.605248 0.432008 -1.055626 -0.000000 0.021646 -0.005991 0.022460 0.000000 0.000000 -0.012770 -0.050020 0.069172 -0.036538 0.004631 0.031908 12.734631 10.264025 -0.000004 0.000005 14.060725 -8.241115 13.879142 0.000015 79 C 6.124000 1.774735 9.690570 0.581738 24.372497 0.26764415E+03 0.56247047E+04 7.891042 5.820603 -0.002432 2.054666 0.999502 22.532873 63.097642 0.613981 0.474689 -1.020571 0.000000 -0.044315 0.040744 0.060199 -0.000000 0.000000 0.106307 -0.038845 0.054441 -0.092130 -0.028496 0.120626 10.478808 7.122400 0.000003 -0.000003 12.676992 -7.366265 11.637032 0.000000 80 C 6.124000 2.908900 8.640530 -0.017781 39.399388 0.42936081E+03 0.99571413E+04 10.065005 6.821760 0.079191 2.030397 0.999282 26.914767 74.243341 0.649819 0.406445 -1.082035 0.000000 0.024512 -0.017167 0.029925 0.000000 0.000000 -0.012194 0.010578 -0.005515 -0.015363 0.006208 0.009155 14.367309 9.254154 0.000003 -0.000003 17.667036 -11.536150 16.180735 0.000008 81 C 4.904099 6.124000 4.740052 0.090564 35.480744 0.43045032E+03 0.10083867E+05 9.649719 7.042097 -0.268092 1.927150 0.998935 26.922937 76.989595 0.605187 0.432028 -1.055594 0.021737 0.000000 0.005826 0.022504 -0.000000 0.012882 -0.000000 0.050062 0.068991 -0.036530 0.004541 0.031988 12.734278 14.058302 0.000013 8.239371 10.266266 0.000014 13.878267 -0.000001 82 C 1.774735 6.124000 1.747780 0.584889 24.296191 0.26684142E+03 0.56041423E+04 7.876013 5.813403 -0.004519 2.054503 0.999504 22.503772 63.014381 0.614061 0.474940 -1.020342 -0.043967 0.000001 -0.040342 0.059671 -0.000001 -0.108179 -0.000001 0.034534 0.050661 -0.095399 -0.025711 0.121110 10.449551 12.634889 0.000004 7.333233 7.112333 0.000003 11.601431 -0.000003 83 C 2.908900 6.124000 2.797820 -0.021572 39.407350 0.42965609E+03 0.99653436E+04 10.064135 6.823119 0.077673 2.030091 0.999257 26.925683 74.269782 0.649918 0.406327 -1.082152 0.026073 -0.000000 0.018619 0.032038 0.000000 0.011233 0.000000 -0.013056 -0.007809 -0.015225 0.007395 0.007830 14.359780 17.653224 0.000007 11.525429 9.254494 0.000007 16.171623 0.000003 84 C 7.343901 6.124000 4.740052 0.090564 35.480731 0.43045025E+03 0.10083864E+05 9.649716 7.042097 -0.268092 1.927150 0.998935 26.922934 76.989585 0.605187 0.432028 -1.055594 -0.021737 0.000000 0.005826 0.022504 0.000000 -0.012882 -0.000000 0.050062 0.068991 -0.036530 0.004541 0.031988 12.734272 14.058292 -0.000013 -8.239363 10.266265 0.000014 13.878260 -0.000000 85 C 10.473265 6.124000 1.747780 0.584889 24.296200 0.26684153E+03 0.56041449E+04 7.876015 5.813404 -0.004519 2.054502 0.999504 22.503774 63.014380 0.614061 0.474940 -1.020343 0.043967 0.000001 -0.040342 0.059671 0.000001 0.108179 -0.000001 0.034534 0.050662 -0.095399 -0.025711 0.121110 10.449553 12.634893 -0.000004 -7.333235 7.112334 0.000003 11.601433 -0.000003 86 C 9.339100 6.124000 2.797820 -0.021572 39.407341 0.42965599E+03 0.99653406E+04 10.064133 6.823118 0.077672 2.030091 0.999257 26.925681 74.269768 0.649918 0.406327 -1.082152 -0.026073 -0.000000 0.018619 0.032038 -0.000000 -0.011233 0.000000 -0.013056 -0.007810 -0.015225 0.007395 0.007830 14.359777 17.653222 -0.000007 -11.525428 9.254489 0.000007 16.171620 0.000003 87 C 6.124000 7.343901 16.178402 0.090698 35.477444 0.43038999E+03 0.10081911E+05 9.648972 7.041440 -0.268225 1.927150 0.998935 26.918774 76.970896 0.605248 0.432008 -1.055626 -0.000000 -0.021646 0.005991 0.022460 -0.000000 -0.000000 -0.012770 -0.050020 0.069172 -0.036538 0.004631 0.031908 12.734645 10.264025 0.000005 -0.000005 14.060750 -8.241135 13.879158 -0.000015 88 C 6.124000 10.473265 13.186130 0.581738 24.372487 0.26764404E+03 0.56247020E+04 7.891040 5.820601 -0.002431 2.054666 0.999502 22.532871 63.097635 0.613981 0.474689 -1.020571 0.000000 0.044315 -0.040744 0.060199 0.000000 -0.000000 0.106307 -0.038845 0.054440 -0.092130 -0.028496 0.120626 10.478804 7.122398 -0.000003 0.000003 12.676987 -7.366262 11.637029 0.000000 89 C 6.124000 9.339100 14.236170 -0.017782 39.399393 0.42936086E+03 0.99571429E+04 10.065007 6.821760 0.079191 2.030397 0.999282 26.914769 74.243349 0.649818 0.406445 -1.082035 0.000000 -0.024512 0.017167 0.029925 -0.000000 -0.000000 -0.012194 0.010578 -0.005515 -0.015363 0.006208 0.009155 14.367311 9.254158 -0.000003 0.000002 17.667039 -11.536152 16.180736 -0.000008 90 C 6.124000 4.904099 16.178402 0.090698 35.477419 0.43038992E+03 0.10081908E+05 9.648965 7.041440 -0.268225 1.927150 0.998935 26.918770 76.970877 0.605248 0.432008 -1.055626 -0.000000 0.021646 0.005991 0.022460 0.000000 -0.000000 0.012770 -0.050019 0.069172 -0.036538 0.004631 0.031908 12.734628 10.264021 -0.000004 -0.000005 14.060722 8.241113 13.879140 0.000015 91 C 6.124000 1.774735 13.186130 0.581738 24.372501 0.26764418E+03 0.56247054E+04 7.891043 5.820603 -0.002432 2.054666 0.999502 22.532871 63.097627 0.613981 0.474689 -1.020571 0.000000 -0.044315 -0.040744 0.060199 -0.000000 -0.000000 -0.106307 -0.038845 0.054441 -0.092130 -0.028496 0.120626 10.478809 7.122400 0.000003 0.000003 12.676993 7.366266 11.637033 0.000001 92 C 6.124000 2.908900 14.236170 -0.017781 39.399379 0.42936071E+03 0.99571382E+04 10.065003 6.821758 0.079191 2.030397 0.999282 26.914766 74.243328 0.649819 0.406445 -1.082035 0.000000 0.024512 0.017167 0.029926 0.000000 -0.000000 0.012194 0.010578 -0.005515 -0.015363 0.006208 0.009155 14.367305 9.254146 0.000002 0.000002 17.667035 11.536150 16.180735 0.000008 93 C 6.124000 6.124000 17.157525 -0.042101 44.036189 0.46870003E+03 0.11246396E+05 11.789122 7.894152 -0.470221 1.869761 0.993177 28.451861 83.071793 0.511965 0.498594 -1.015703 0.000000 -0.000000 0.000053 0.000053 -0.000000 0.000000 0.000000 -0.000246 0.002128 -0.000478 -0.000232 0.000709 17.029176 13.487679 0.000000 -0.000009 13.488901 -0.000021 24.110948 0.000001 94 C 6.124000 6.124000 5.719175 -0.042101 44.036191 0.46870002E+03 0.11246396E+05 11.789123 7.894152 -0.470221 1.869761 0.993177 28.451863 83.071805 0.511965 0.498594 -1.015703 0.000000 0.000000 -0.000053 0.000053 -0.000000 -0.000000 0.000000 -0.000246 0.002128 -0.000478 -0.000232 0.000709 17.029177 13.487678 -0.000000 0.000008 13.488904 0.000020 24.110949 0.000001 95 O 10.862751 7.256940 21.514850 -0.523646 31.438903 0.47876271E+03 0.11197302E+05 7.966545 6.751487 0.353716 2.156740 0.999013 27.326816 71.202512 0.733505 0.357034 -1.138827 -0.013010 -0.011443 -0.006176 0.018394 0.036707 -0.031493 0.037031 0.016351 0.022595 -0.071322 0.033487 0.037835 9.426234 10.848135 1.985033 4.668163 7.266956 1.832661 10.163613 0.053070 96 O 1.385249 4.991060 21.514850 -0.523641 31.439745 0.47877630E+03 0.11197713E+05 7.966749 6.751628 0.353712 2.156741 0.999013 27.326867 71.203218 0.733489 0.357039 -1.138822 0.013009 0.011441 -0.006175 0.018392 0.036706 0.031491 -0.037031 0.016352 0.022596 -0.071321 0.033486 0.037834 9.426531 10.848528 1.985090 -4.668399 7.267094 -1.832713 10.163970 -0.053071 97 O 4.991060 10.862751 10.076500 -0.518013 31.315407 0.47617960E+03 0.11121079E+05 7.943312 6.730692 0.356572 2.159024 0.998990 27.249938 70.936005 0.735106 0.356763 -1.139121 0.011819 -0.010674 -0.003970 0.016413 -0.037534 -0.037887 -0.030362 -0.017077 0.022553 -0.071924 0.034731 0.037193 9.399339 7.245684 -1.978246 -1.826257 10.818572 4.660738 10.133761 -0.000002 98 O 7.256940 1.385249 10.076500 -0.518014 31.315484 0.47618102E+03 0.11121119E+05 7.943320 6.730698 0.356575 2.159025 0.998990 27.249986 70.936134 0.735106 0.356763 -1.139121 -0.011817 0.010675 -0.003971 0.016413 -0.037535 0.037889 0.030365 -0.017074 0.022551 -0.071928 0.034732 0.037196 9.399351 7.245686 -1.978245 1.826256 10.818591 -4.660749 10.133776 0.000004 99 O 1.385249 7.256940 1.361850 -0.523646 31.438948 0.47876355E+03 0.11197328E+05 7.966556 6.751495 0.353716 2.156740 0.999013 27.326825 71.202569 0.733504 0.357034 -1.138827 0.013010 -0.011443 0.006176 0.018394 -0.036707 -0.031493 -0.037031 0.016351 0.022595 -0.071322 0.033487 0.037836 9.426248 10.848149 -1.985036 4.668172 7.266965 -1.832664 10.163629 0.053070 100 O 10.862751 4.991060 1.361850 -0.523642 31.439715 0.47877579E+03 0.11197698E+05 7.966741 6.751622 0.353711 2.156740 0.999013 27.326869 71.203199 0.733490 0.357039 -1.138822 -0.013009 0.011441 0.006175 0.018391 -0.036706 0.031491 0.037031 0.016352 0.022595 -0.071321 0.033486 0.037834 9.426519 10.848514 -1.985087 -4.668390 7.267087 1.832710 10.163957 -0.053071 101 O 7.256940 10.862751 12.800200 -0.518014 31.315510 0.47618148E+03 0.11121134E+05 7.943328 6.730704 0.356575 2.159025 0.998990 27.249985 70.936155 0.735106 0.356763 -1.139121 -0.011817 -0.010675 0.003971 0.016413 0.037535 -0.037889 0.030365 -0.017075 0.022551 -0.071928 0.034732 0.037196 9.399361 7.245692 1.978247 -1.826258 10.818602 -4.660756 10.133789 0.000003 102 O 4.991060 1.385249 12.800200 -0.518013 31.315328 0.47617816E+03 0.11121036E+05 7.943293 6.730677 0.356571 2.159024 0.998990 27.249929 70.935920 0.735108 0.356763 -1.139122 0.011819 0.010674 0.003970 0.016413 0.037534 0.037887 -0.030362 -0.017077 0.022553 -0.071924 0.034731 0.037193 9.399313 7.245668 1.978241 1.826252 10.818541 4.660721 10.133731 -0.000000 103 O 1.385249 4.991060 1.361850 -0.523642 31.439743 0.47877629E+03 0.11197713E+05 7.966748 6.751627 0.353711 2.156740 0.999013 27.326871 71.203226 0.733489 0.357039 -1.138822 0.013009 0.011441 0.006175 0.018392 0.036706 -0.031491 0.037031 0.016352 0.022595 -0.071321 0.033486 0.037834 9.426528 10.848524 1.985089 4.668396 7.267093 1.832712 10.163968 -0.053071 104 O 10.862751 7.256940 1.361850 -0.523646 31.438917 0.47876298E+03 0.11197311E+05 7.966548 6.751489 0.353716 2.156740 0.999013 27.326823 71.202539 0.733505 0.357034 -1.138827 -0.013010 -0.011443 0.006176 0.018394 0.036707 0.031493 -0.037031 0.016351 0.022595 -0.071322 0.033487 0.037836 9.426238 10.848138 1.985034 -4.668165 7.266958 -1.832662 10.163617 0.053070 105 O 7.256940 1.385249 12.800200 -0.518014 31.315448 0.47618038E+03 0.11121100E+05 7.943312 6.730692 0.356575 2.159025 0.998990 27.249980 70.936094 0.735107 0.356763 -1.139122 -0.011817 0.010675 0.003971 0.016413 -0.037535 -0.037889 -0.030365 -0.017074 0.022551 -0.071928 0.034732 0.037196 9.399340 7.245680 -1.978243 -1.826254 10.818577 4.660741 10.133764 0.000005 106 O 4.991060 10.862751 12.800200 -0.518013 31.315392 0.47617929E+03 0.11121070E+05 7.943309 6.730689 0.356572 2.159024 0.998990 27.249934 70.935982 0.735106 0.356763 -1.139121 0.011819 -0.010674 0.003970 0.016413 -0.037534 0.037887 0.030361 -0.017077 0.022554 -0.071924 0.034731 0.037193 9.399335 7.245681 -1.978245 1.826256 10.818566 -4.660736 10.133757 -0.000002 107 O 10.862751 4.991060 21.514850 -0.523642 31.439712 0.47877570E+03 0.11197695E+05 7.966740 6.751621 0.353711 2.156740 0.999013 27.326867 71.203191 0.733490 0.357039 -1.138822 -0.013009 0.011441 -0.006175 0.018392 -0.036706 -0.031491 -0.037031 0.016352 0.022596 -0.071321 0.033486 0.037834 9.426519 10.848515 -1.985088 4.668390 7.267087 -1.832711 10.163956 -0.053071 108 O 1.385249 7.256940 21.514850 -0.523646 31.438951 0.47876356E+03 0.11197328E+05 7.966557 6.751496 0.353716 2.156740 0.999013 27.326821 71.202560 0.733504 0.357035 -1.138827 0.013010 -0.011443 -0.006176 0.018394 -0.036707 0.031493 0.037031 0.016351 0.022595 -0.071322 0.033487 0.037835 9.426250 10.848153 -1.985036 -4.668175 7.266965 1.832664 10.163632 0.053070 109 O 4.991060 1.385249 10.076500 -0.518013 31.315363 0.47617878E+03 0.11121054E+05 7.943301 6.730683 0.356572 2.159024 0.998990 27.249934 70.935958 0.735107 0.356763 -1.139121 0.011819 0.010674 -0.003970 0.016413 0.037534 -0.037888 0.030362 -0.017077 0.022553 -0.071924 0.034731 0.037193 9.399324 7.245674 1.978243 -1.826254 10.818556 -4.660729 10.133743 -0.000000 110 O 7.256940 10.862751 10.076500 -0.518014 31.315518 0.47618165E+03 0.11121139E+05 7.943330 6.730706 0.356575 2.159025 0.998990 27.249987 70.936167 0.735106 0.356763 -1.139121 -0.011817 -0.010675 -0.003970 0.016413 0.037535 0.037889 -0.030365 -0.017075 0.022551 -0.071928 0.034732 0.037196 9.399363 7.245694 1.978248 1.826258 10.818605 4.660756 10.133790 0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000021 The total net atomic charge of the unit cell is -0.000010 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= 437870 The rms potential error without charges in kcal/mol is= 2.27673 The rms potential error with partial charges in kcal/mol is= 0.54783 The RRMSE value at monopole order= 0.24062 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.55773 The RRMSE value at monopole order with cloud penetration is= 0.24497 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.29278 The RRMSE value at dipole order= 0.12860 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.28024 The RRMSE value at dipole order with cloud penetration= 0.12309 ****************************************************** 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.