328 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.365400 0.000000 0.000000 }, { -0.397094 23.477442 0.000000 }, { 0.000000 0.000000 29.028400 }] Nd 5.548399 15.778719 8.629853 2.097478 Nd 1.813767 17.442566 7.610666 2.147247 Nd 1.221360 19.437444 23.144053 2.097478 Nd 4.955992 17.773597 22.124866 2.147247 Nd 1.419907 7.698723 20.398547 2.097478 Nd 5.154539 6.034876 21.417734 2.147247 Nd 5.746946 4.039998 5.884347 2.097478 Nd 2.012314 5.703845 6.903534 2.147247 H 6.595442 14.560710 16.737775 0.434574 H 6.468849 8.066849 8.551767 0.415998 H 4.042342 17.406175 13.013432 0.117956 H 6.890837 18.216147 12.531560 0.124975 H 0.631212 18.899341 14.456143 0.115943 H 1.422081 16.732373 15.971426 0.122591 H 1.438445 19.901828 19.332914 0.123531 H 2.736103 20.214078 17.437360 0.107059 H 6.897737 12.626168 5.161250 0.125156 H 4.116541 13.062849 5.010302 0.119825 H 3.046731 11.820892 3.422448 0.107939 H 0.695351 9.881655 5.312197 0.134953 H 4.045197 8.571614 3.442768 0.120166 H 5.347111 10.156341 2.371620 0.115074 H 0.174317 20.655453 2.223575 0.434574 H 0.698004 3.671872 23.065967 0.415998 H 2.727417 17.809988 27.527632 0.117956 H -0.121078 17.000016 27.045760 0.124975 H 6.138547 16.316822 28.970343 0.115943 H 5.347678 18.483790 1.457226 0.122591 H 5.331314 15.314335 4.818714 0.123531 H 4.033656 15.002085 2.923160 0.107059 H -0.127978 22.589995 19.675450 0.125156 H 2.653218 22.153314 19.524502 0.119825 H 3.723028 23.395271 17.936648 0.107939 H 6.471502 1.857066 19.826397 0.134953 H 3.121656 3.167107 17.956968 0.120166 H 1.819742 1.582380 16.885820 0.115074 H 0.372864 8.916732 12.290625 0.434574 H 0.499457 15.410593 20.476633 0.415998 H 2.925964 6.071267 16.014968 0.117956 H 0.077469 5.261295 16.496840 0.124975 H 6.337094 4.578101 14.572257 0.115943 H 5.546225 6.745069 13.056974 0.122591 H 5.529861 3.575614 9.695486 0.123531 H 4.232203 3.263364 11.591040 0.107059 H 0.070569 10.851274 23.867150 0.125156 H 2.851765 10.414593 24.018098 0.119825 H 3.921575 11.656550 25.605952 0.107939 H 6.272955 13.595787 23.716203 0.134953 H 2.923109 14.905828 25.585632 0.120166 H 1.621195 13.321101 26.656780 0.115074 H 6.793989 2.821989 26.804825 0.434574 H 6.270302 19.805570 5.962433 0.415998 H 4.240889 5.667454 1.500768 0.117956 H 7.089384 6.477426 1.982640 0.124975 H 0.829759 7.160620 0.058057 0.115943 H 1.620628 4.993652 27.571174 0.122591 H 1.636992 8.163107 24.209686 0.123531 H 2.934650 8.475357 26.105240 0.107059 H 7.096284 0.887447 9.352950 0.125156 H 4.315088 1.324128 9.503898 0.119825 H 3.245278 0.082171 11.091752 0.107939 H 0.496804 21.620376 9.202003 0.134953 H 3.846650 20.310335 11.071432 0.120166 H 5.148564 21.895062 12.142580 0.115074 C 3.134202 18.624655 15.274744 -0.295920 C 2.452901 18.145715 13.971369 0.080151 C 3.128004 17.554083 12.926347 -0.155935 C 2.505511 17.169053 11.753599 -0.042775 C 1.115271 17.366264 11.617166 -0.000873 C 0.432229 18.035371 12.630257 -0.099330 C 1.094953 18.436835 13.797199 -0.125117 C 3.298041 16.558640 10.665034 0.628003 C 0.317174 16.781676 10.487961 0.640598 C 2.233229 18.504920 16.502645 0.100161 C 1.431943 17.368612 16.650690 -0.160632 C 0.644433 17.159662 17.785701 -0.057229 C 0.639778 18.131628 18.787180 -0.007665 C 1.430832 19.263241 18.656553 -0.072465 C 2.216569 19.446365 17.515737 -0.124070 C -0.137191 15.905967 17.832146 0.621888 C -0.246103 18.077630 19.994762 0.630127 C 3.583676 20.094343 15.036711 0.695726 C 4.378021 17.765380 15.611474 0.693127 C 0.326168 11.285606 3.082816 -0.304358 C 1.164605 12.097926 4.116227 0.092122 C 0.454012 12.741208 5.111901 -0.158068 C 1.092688 13.562918 6.046616 -0.038355 C 2.498072 13.689696 6.035004 0.002498 C 3.188757 13.004155 5.036427 -0.092690 C 2.551258 12.243486 4.087199 -0.124135 C 0.248864 14.288371 7.033581 0.610933 C 3.272809 14.523146 7.016164 0.635752 C 6.815437 10.219731 3.776595 0.103495 C -0.123931 9.635142 4.946439 -0.141453 C 6.465074 8.681958 5.593773 -0.030641 C 5.229740 8.299276 5.033525 -0.020353 C 4.843380 8.846300 3.831749 -0.079240 C 5.619775 9.799484 3.187318 -0.144237 C 6.919677 8.193627 6.926176 0.677114 C 4.318934 7.280355 5.646024 0.632005 C 1.214423 10.546067 2.069725 0.697568 C 6.834440 12.318614 2.304855 0.694795 C 3.635557 16.591508 0.760544 -0.295920 C 4.316858 17.070448 28.485569 0.080151 C 3.641755 17.662080 27.440547 -0.155935 C 4.264248 18.047110 26.267799 -0.042775 C 5.654488 17.849899 26.131366 -0.000873 C 6.337530 17.180792 27.144457 -0.099330 C 5.674806 16.779328 28.311399 -0.125117 C 3.471718 18.657523 25.179234 0.628003 C 6.452585 18.434487 25.002161 0.640598 C 4.536530 16.711243 1.988445 0.100161 C 5.337816 17.847551 2.136490 -0.160632 C 6.125326 18.056501 3.271501 -0.057229 C 6.129981 17.084535 4.272980 -0.007665 C 5.338927 15.952922 4.142353 -0.072465 C 4.553190 15.769798 3.001537 -0.124070 C 6.906950 19.310196 3.317946 0.621888 C 7.015862 17.138533 5.480562 0.630127 C 3.186083 15.121820 0.522511 0.695726 C 2.391738 17.450783 1.097274 0.693127 C 6.840685 0.453115 17.597016 -0.304358 C 5.605154 23.118237 18.630427 0.092122 C 6.315747 22.474955 19.626101 -0.158068 C 5.677071 21.653245 20.560816 -0.038355 C 4.271687 21.526467 20.549204 0.002498 C 3.581002 22.212008 19.550627 -0.092690 C 4.218501 22.972677 18.601399 -0.124135 C 6.520895 20.927792 21.547781 0.610933 C 3.496950 20.693017 21.530364 0.635752 C 0.351416 1.518990 18.290795 0.103495 C 7.290784 2.103579 19.460639 -0.141453 C 0.701779 3.056763 20.107973 -0.030641 C 1.937113 3.439445 19.547725 -0.020354 C 2.323473 2.892421 18.345949 -0.079240 C 1.547078 1.939237 17.701518 -0.144237 C 0.247176 3.545094 21.440376 0.677114 C 2.847919 4.458366 20.160224 0.632005 C 5.952430 1.192654 16.583925 0.697568 C -0.064681 22.897549 16.819055 0.694795 C 3.834104 4.852787 13.753656 -0.295920 C 4.515405 5.331727 15.057031 0.080151 C 3.840302 5.923359 16.102053 -0.155935 C 4.462795 6.308389 17.274801 -0.042775 C 5.853035 6.111178 17.411234 -0.000873 C 6.536077 5.442071 16.398143 -0.099330 C 5.873353 5.040607 15.231201 -0.125117 C 3.670265 6.918802 18.363366 0.628003 C 6.651132 6.695766 18.540439 0.640598 C 4.735077 4.972522 12.525755 0.100161 C 5.536363 6.108830 12.377710 -0.160632 C 6.323873 6.317780 11.242699 -0.057229 C 6.328528 5.345814 10.241220 -0.007665 C 5.537474 4.214201 10.371847 -0.072465 C 4.751737 4.031077 11.512663 -0.124070 C 7.105497 7.571475 11.196254 0.621888 C 7.214409 5.399812 9.033638 0.630127 C 3.384630 3.383099 13.991689 0.695726 C 2.590285 5.712062 13.416926 0.693127 C 6.642138 12.191836 25.945584 -0.304358 C 5.803701 11.379516 24.912173 0.092122 C 6.514294 10.736234 23.916499 -0.158068 C 5.875618 9.914524 22.981784 -0.038355 C 4.470234 9.787746 22.993396 0.002498 C 3.779549 10.473287 23.991973 -0.092690 C 4.417048 11.233956 24.941201 -0.124135 C 6.719442 9.189071 21.994819 0.610933 C 3.695497 8.954296 22.012236 0.635752 C 0.152869 13.257711 25.251805 0.103495 C 7.092237 13.842300 24.081961 -0.141453 C 0.503232 14.795484 23.434627 -0.030641 C 1.738566 15.178166 23.994875 -0.020353 C 2.124926 14.631142 25.196651 -0.079240 C 1.348531 13.677958 25.841082 -0.144237 C 0.048629 15.283815 22.102224 0.677114 C 2.649372 16.197087 23.382376 0.632005 C 5.753883 12.931375 26.958675 0.697568 C 0.133866 11.158828 26.723545 0.694795 C 3.332749 6.885934 28.267856 -0.295920 C 2.651448 6.406994 0.542831 0.080151 C 3.326551 5.815362 1.587853 -0.155935 C 2.704058 5.430332 2.760601 -0.042775 C 1.313818 5.627543 2.897034 -0.000873 C 0.630776 6.296650 1.883943 -0.099330 C 1.293500 6.698114 0.717001 -0.125117 C 3.496588 4.819919 3.849166 0.628003 C 0.515721 5.042955 4.026239 0.640598 C 2.431776 6.766199 27.039955 0.100161 C 1.630490 5.629891 26.891910 -0.160632 C 0.842980 5.420941 25.756899 -0.057229 C 0.838325 6.392907 24.755420 -0.007665 C 1.629379 7.524520 24.886047 -0.072465 C 2.415116 7.707644 26.026863 -0.124070 C 0.061356 4.167246 25.710454 0.621888 C -0.047556 6.338909 23.547838 0.630127 C 3.782223 8.355622 28.505889 0.695725 C 4.576568 6.026659 27.931126 0.693127 C 0.127621 23.024327 11.431384 -0.304358 C 1.363152 0.359205 10.397973 0.092122 C 0.652559 1.002487 9.402299 -0.158068 C 1.291235 1.824197 8.467584 -0.038355 C 2.696619 1.950975 8.479196 0.002498 C 3.387304 1.265434 9.477773 -0.092690 C 2.749805 0.504765 10.427001 -0.124135 C 0.447411 2.549650 7.480619 0.610933 C 3.471356 2.784425 7.498036 0.635752 C 6.616890 21.958452 10.737605 0.103495 C -0.322478 21.373863 9.567761 -0.141453 C 6.266527 20.420679 8.920427 -0.030641 C 5.031193 20.037997 9.480675 -0.020353 C 4.644833 20.585021 10.682451 -0.079240 C 5.421228 21.538205 11.326882 -0.144237 C 6.721130 19.932348 7.588024 0.677114 C 4.120387 19.019076 8.868176 0.632005 C 1.015876 22.284788 12.444475 0.697568 C 7.032987 0.579893 12.209345 0.694795 O 4.518123 16.406036 10.830496 -0.615026 O 2.718390 16.253433 9.584307 -0.696515 O 0.118180 17.485999 9.414781 -0.766365 O -0.215253 15.687627 10.638909 -0.566390 O 7.059714 15.286162 18.935225 -0.549480 O 6.804579 15.434070 16.749387 -0.467580 O 0.275375 18.251363 21.138191 -0.704272 O 5.885806 17.934418 19.867037 -0.647243 O 0.770232 15.121820 7.833894 -0.687481 O 6.354235 14.102899 7.013261 -0.621061 O 3.445473 15.767450 6.818191 -0.746809 O 3.834604 13.924471 7.974101 -0.588175 O 0.706806 7.810945 7.112248 -0.594830 O 6.049589 8.294580 7.886726 -0.481630 O 4.789577 6.235609 6.165632 -0.720539 O 3.088902 7.498695 5.605384 -0.617918 O 2.251636 18.810127 25.344696 -0.615026 O 4.051369 18.962730 24.098507 -0.696515 O 6.651579 17.730164 23.928981 -0.766365 O 6.985012 19.528536 25.153109 -0.566390 O -0.289955 19.930001 4.421025 -0.549480 O -0.034820 19.782093 2.235187 -0.467580 O 6.494384 16.964800 6.623991 -0.704272 O 0.883953 17.281745 5.352837 -0.647243 O 5.999527 20.094343 22.348094 -0.687481 O 0.415524 21.113264 21.527461 -0.621061 O 3.324286 19.448713 21.332391 -0.746809 O 2.935155 21.291692 22.488301 -0.588175 O 6.460047 3.927776 21.626448 -0.594830 O 1.117264 3.444141 22.400926 -0.481630 O 2.377276 5.503112 20.679832 -0.720539 O 4.077951 4.240026 20.119584 -0.617918 O 2.450183 7.071406 18.197904 -0.615026 O 4.249916 7.224009 19.444093 -0.696515 O 6.850126 5.991443 19.613619 -0.766365 O 7.183559 7.789815 18.389491 -0.566390 O -0.091408 8.191280 10.093175 -0.549480 O 0.163727 8.043372 12.279013 -0.467580 O 6.692931 5.226079 7.890209 -0.704272 O 1.082500 5.543024 9.161363 -0.647243 O 6.198074 8.355622 21.194506 -0.687481 O 0.614071 9.374543 22.015139 -0.621061 O 3.522833 7.709992 22.210209 -0.746809 O 3.133702 9.552971 21.054299 -0.588175 O 6.261500 15.666497 21.916152 -0.594830 O 0.918717 15.182862 21.141674 -0.481630 O 2.178729 17.241833 22.862768 -0.720539 O 3.879404 15.978747 23.423016 -0.617918 O 4.716670 4.667315 3.683704 -0.615026 O 2.916937 4.514712 4.929893 -0.696515 O 0.316727 5.747278 5.099419 -0.766365 O -0.016706 3.948906 3.875291 -0.566390 O 7.258261 3.547441 24.607375 -0.549480 O 7.003126 3.695349 26.793213 -0.467580 O 0.473922 6.512642 22.404409 -0.704272 O 6.084353 6.195697 23.675563 -0.647243 O 0.968779 3.383099 6.680306 -0.687481 O 6.552782 2.364178 7.500939 -0.621061 O 3.644020 4.028729 7.696009 -0.746809 O 4.033151 2.185750 6.540099 -0.588175 O 0.508259 19.549666 7.401952 -0.594830 O 5.851042 20.033301 6.627474 -0.481630 O 4.591030 17.974330 8.348568 -0.720539 O 2.890355 19.237416 8.908816 -0.617918 F 2.555562 20.916053 15.016972 -0.188020 F 4.444949 20.514589 15.953138 -0.197508 F 4.231438 20.204687 13.861932 -0.213245 F 5.427858 17.967286 14.769360 -0.211091 F 4.081336 16.450644 15.509003 -0.210235 F 4.827380 17.979025 16.832989 -0.184126 F 1.961211 11.377168 1.333274 -0.206505 F 2.061467 9.717313 2.690933 -0.198720 F 0.511173 9.797137 1.225289 -0.199910 F 0.156917 13.410315 1.985252 -0.197173 F 6.315756 11.849065 1.161717 -0.209151 F 5.790443 12.729469 3.041596 -0.203986 F 4.214197 14.300110 0.502772 -0.188020 F 2.324810 14.701574 1.438938 -0.197508 F 2.538321 15.011476 28.376132 -0.213245 F 1.341901 17.248877 0.255160 -0.211091 F 2.688423 18.765519 0.994803 -0.210235 F 1.942379 17.237138 2.318789 -0.184126 F 5.205642 0.361553 15.847474 -0.206505 F 5.105386 2.021408 17.205133 -0.198720 F 6.655680 1.941584 15.739489 -0.199910 F 6.612842 21.805848 16.499452 -0.197173 F 0.454003 23.367098 15.675917 -0.209151 F 0.979316 22.486694 17.555796 -0.203986 F 4.412744 2.561389 14.011428 -0.188020 F 2.523357 2.962853 13.075262 -0.197508 F 2.736868 3.272755 15.166468 -0.213245 F 1.540448 5.510156 14.259040 -0.211091 F 2.886970 7.026798 13.519397 -0.210235 F 2.140926 5.498417 12.195411 -0.184126 F 5.007095 12.100274 27.695126 -0.206505 F 4.906839 13.760129 26.337467 -0.198720 F 6.457133 13.680305 27.803111 -0.199910 F 6.811389 10.067127 27.043148 -0.197173 F 0.652550 11.628377 27.866683 -0.209151 F 1.177863 10.747973 25.986804 -0.203986 F 2.754109 9.177332 28.525628 -0.188020 F 4.643496 8.775868 27.589462 -0.197508 F 4.429985 8.465966 0.652268 -0.213245 F 5.626405 6.228565 28.773240 -0.211091 F 4.279883 4.711923 28.033597 -0.210235 F 5.025927 6.240304 26.709611 -0.184126 F 1.762664 23.115889 13.180926 -0.206505 F 1.862920 21.456034 11.823267 -0.198720 F 0.312626 21.535858 13.288911 -0.199910 F 0.355464 1.671594 12.528948 -0.197173 F 6.514303 0.110344 13.352483 -0.209151 F 5.988990 0.990748 11.472604 -0.203986 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 Nd 5.548399 15.778719 8.629853 2.097478 147.214606 0.36993783E+04 0.13220066E+06 18.172844 16.151370 2.698634 2.487756 0.999316 85.301610 206.610227 0.648157 0.264436 -1.339508 -0.008305 0.027668 -0.019782 0.035012 -0.013758 0.012302 -0.140404 -0.201166 0.005181 -0.103351 -0.097194 0.200545 21.153274 24.733432 -2.233400 -2.871090 17.552410 7.386017 21.173980 -0.000002 2 Nd 1.813767 17.442566 7.610666 2.147247 132.188883 0.33854519E+04 0.11819439E+06 16.686027 15.335729 2.601031 2.482640 0.999439 83.217829 198.484363 0.673445 0.260509 -1.346066 0.003827 -0.012545 0.011494 0.017439 0.016511 -0.128112 -0.098410 -0.041732 -0.060907 -0.164233 -0.000859 0.165092 19.012685 21.734156 0.596352 5.332430 16.724017 5.198601 18.579883 0.000002 3 Nd 1.221360 19.437444 23.144053 2.097478 147.214613 0.36993785E+04 0.13220067E+06 18.172844 16.151370 2.698635 2.487756 0.999316 85.301612 206.610234 0.648157 0.264436 -1.339508 0.008305 -0.027668 -0.019782 0.035012 -0.013758 -0.012302 0.140404 -0.201166 0.005181 -0.103351 -0.097194 0.200545 21.153275 24.733433 -2.233400 2.871090 17.552410 -7.386017 21.173980 -0.000000 4 Nd 4.955992 17.773597 22.124866 2.147247 132.188876 0.33854517E+04 0.11819438E+06 16.686026 15.335728 2.601031 2.482640 0.999439 83.217829 198.484359 0.673446 0.260509 -1.346066 -0.003827 0.012545 0.011494 0.017439 0.016511 0.128112 0.098410 -0.041732 -0.060907 -0.164233 -0.000859 0.165092 19.012684 21.734155 0.596352 -5.332430 16.724016 -5.198601 18.579882 0.000003 5 Nd 1.419907 7.698723 20.398547 2.097478 147.214610 0.36993784E+04 0.13220067E+06 18.172844 16.151370 2.698635 2.487756 0.999316 85.301611 206.610230 0.648157 0.264436 -1.339508 0.008305 -0.027668 0.019782 0.035012 -0.013758 0.012302 -0.140404 -0.201166 0.005181 -0.103351 -0.097194 0.200545 21.153274 24.733432 -2.233400 -2.871090 17.552410 7.386017 21.173980 -0.000001 6 Nd 5.154539 6.034876 21.417734 2.147247 132.188882 0.33854519E+04 0.11819438E+06 16.686027 15.335728 2.601031 2.482640 0.999439 83.217829 198.484362 0.673445 0.260509 -1.346066 -0.003827 0.012545 -0.011494 0.017439 0.016511 -0.128112 -0.098410 -0.041732 -0.060907 -0.164233 -0.000859 0.165092 19.012685 21.734156 0.596353 5.332430 16.724016 5.198601 18.579883 0.000002 7 Nd 5.746946 4.039998 5.884347 2.097478 147.214616 0.36993786E+04 0.13220067E+06 18.172844 16.151370 2.698634 2.487756 0.999316 85.301612 206.610234 0.648157 0.264436 -1.339508 -0.008305 0.027668 0.019782 0.035012 -0.013758 -0.012302 0.140404 -0.201166 0.005181 -0.103351 -0.097194 0.200545 21.153275 24.733433 -2.233400 2.871090 17.552410 -7.386017 21.173980 -0.000002 8 Nd 2.012314 5.703845 6.903534 2.147247 132.188883 0.33854519E+04 0.11819438E+06 16.686026 15.335728 2.601031 2.482640 0.999439 83.217830 198.484364 0.673446 0.260509 -1.346066 0.003827 -0.012545 -0.011494 0.017439 0.016511 0.128112 0.098410 -0.041732 -0.060907 -0.164233 -0.000859 0.165092 19.012685 21.734155 0.596352 -5.332430 16.724016 -5.198601 18.579882 0.000002 9 H 6.595442 14.560710 16.737775 0.434574 0.554917 0.33551256E+01 0.26516237E+02 1.158421 1.108495 -1.226509 2.508308 0.999823 1.910046 4.803495 0.564304 1.373377 -0.696266 -0.009236 -0.034767 -0.012959 0.038236 0.006013 0.006728 0.011556 -0.022548 -0.017429 -0.014377 -0.007384 0.021761 1.159936 0.995204 0.146812 0.048426 1.485701 0.092185 0.998902 0.000001 10 H 6.468849 8.066849 8.551767 0.415998 0.376062 0.20391770E+01 0.14694689E+02 0.971864 0.918141 -1.225429 2.461510 0.999997 2.252394 6.007973 0.548284 1.550225 -0.654121 0.004247 -0.001948 0.008868 0.010023 0.002476 -0.005879 0.001895 0.003135 -0.015062 -0.008722 0.001430 0.007293 1.007947 0.840291 -0.046117 0.126770 0.842637 -0.155753 1.340913 0.000000 11 H 4.042342 17.406175 13.013432 0.117956 1.109373 0.84639873E+01 0.85061341E+02 1.818591 1.736513 -1.410809 2.208991 0.993017 3.841570 11.217547 0.456180 1.336018 -0.694835 0.036464 -0.009009 -0.001635 0.037596 -0.003504 -0.000424 -0.000218 0.011723 -0.017495 -0.005892 -0.003861 0.009753 1.852594 2.333651 -0.109277 0.142126 1.423277 0.106211 1.800855 0.000000 12 H 6.890837 18.216147 12.531560 0.124975 0.899070 0.62299856E+01 0.57913712E+02 1.587991 1.497392 -0.826648 2.502464 0.999193 3.358900 9.391279 0.488199 1.349632 -0.694020 -0.039487 0.007189 -0.005177 0.040468 -0.005086 0.005111 0.008624 0.018241 0.001662 -0.016316 0.004979 0.011338 1.637980 2.207880 -0.151967 0.078511 1.294851 0.031764 1.411210 -0.000000 13 H 0.631212 18.899341 14.456143 0.115943 1.018264 0.75677572E+01 0.74306480E+02 1.757795 1.675478 -1.241729 2.297550 0.994187 3.728327 10.928596 0.448441 1.391047 -0.684613 -0.023767 0.022680 0.025603 0.041651 -0.010809 -0.002632 0.012235 0.010330 0.004065 -0.017575 0.000429 0.017146 1.814105 1.780256 -0.187249 -0.251625 1.598138 0.268019 2.063920 -0.000000 14 H 1.422081 16.732373 15.971426 0.122591 1.184094 0.94093502E+01 0.96044089E+02 1.834049 1.782604 -1.341620 2.246739 0.994654 3.646944 10.356293 0.473820 1.266431 -0.711921 -0.000228 -0.027474 -0.029726 0.040478 -0.000205 -0.003104 0.012694 -0.019420 0.011372 -0.012643 -0.006168 0.018811 1.825082 1.586468 0.088747 -0.135776 1.772443 0.232857 2.116335 0.000000 15 H 1.438445 19.901828 19.332914 0.123531 0.857725 0.60840659E+01 0.56877596E+02 1.598917 1.525164 -1.226804 2.309925 0.994681 3.648163 10.622982 0.456970 1.433741 -0.675743 0.004166 0.025847 0.031051 0.040615 0.006245 -0.003106 0.007714 -0.006103 -0.000096 -0.011415 0.001266 0.010149 1.616615 1.391060 0.038181 -0.060242 1.646403 0.313016 1.812382 -0.000000 16 H 2.736103 20.214078 17.437360 0.107059 1.008409 0.75405844E+01 0.74303286E+02 1.764001 1.683930 -1.433018 2.194127 0.992551 3.963907 11.810360 0.440787 1.410179 -0.679247 0.020566 0.030843 0.002276 0.037141 0.006235 -0.001979 0.002306 -0.011669 -0.005870 -0.008687 -0.000988 0.009675 1.810147 1.778747 0.435106 -0.164961 2.017546 -0.061786 1.634149 -0.000000 17 H 6.897737 12.626168 5.161250 0.125156 1.023143 0.77015986E+01 0.75733449E+02 1.737702 1.668748 -1.371735 2.234397 0.994214 3.736334 10.857175 0.459375 1.355913 -0.691001 -0.037592 -0.005974 0.006828 0.038672 0.006184 -0.002960 0.001187 0.017910 -0.017529 -0.009251 -0.004862 0.014113 1.784869 2.249647 0.089488 0.019638 1.584985 0.151200 1.519975 -0.000000 18 H 4.116541 13.062849 5.010302 0.119825 0.959431 0.65864597E+01 0.62125679E+02 1.661367 1.540277 -0.936766 2.444880 0.997853 3.451273 9.740817 0.480740 1.350756 -0.693423 0.039101 0.000774 0.000568 0.039113 0.001303 0.001112 0.006865 0.013483 -0.011071 -0.011187 0.002149 0.009038 1.746019 2.439155 0.100630 -0.061663 1.419896 0.074545 1.379007 -0.000000 19 H 3.046731 11.820892 3.422448 0.107939 1.042772 0.76950351E+01 0.76009240E+02 1.787238 1.688365 -1.348435 2.235006 0.993300 3.909529 11.562149 0.446372 1.389164 -0.683607 0.025082 -0.014923 -0.025447 0.038721 -0.002212 -0.007225 0.008281 0.012459 0.002166 -0.012273 -0.001068 0.013341 1.851816 1.912885 -0.190181 -0.288537 1.751525 0.410876 1.891039 -0.000000 20 H 0.695351 9.881655 5.312197 0.134953 0.991858 0.74712339E+01 0.72513388E+02 1.681363 1.630264 -1.113058 2.369324 0.997009 3.447684 9.776228 0.473070 1.333997 -0.697641 0.037879 0.005048 0.017101 0.041866 0.004412 0.010542 0.001541 0.020725 0.012968 -0.013452 -0.004167 0.017619 1.707309 1.987335 0.256708 0.190559 1.644059 -0.064640 1.490532 -0.000000 21 H 4.045197 8.571614 3.442768 0.120166 0.933032 0.65818640E+01 0.62660073E+02 1.680857 1.578340 -1.250562 2.295694 0.994192 3.701793 10.824998 0.453295 1.419330 -0.678458 -0.035429 -0.011670 -0.015984 0.040582 0.008271 0.006624 -0.003160 0.008893 -0.004063 -0.012353 0.000793 0.011560 1.748266 2.157079 0.227394 0.340420 1.505879 0.014306 1.581838 -0.000000 22 H 5.347111 10.156341 2.371620 0.115074 1.048158 0.78376740E+01 0.77923170E+02 1.809405 1.717550 -1.379524 2.226245 0.992692 3.912391 11.680936 0.436480 1.411441 -0.679595 -0.015630 0.010380 -0.033911 0.038755 0.000045 0.008112 -0.006350 0.007991 0.011209 -0.010426 -0.001932 0.012357 1.874513 1.705389 0.022852 0.210674 1.749635 -0.341768 2.168515 -0.000000 23 H 0.174317 20.655453 2.223575 0.434574 0.554917 0.33551272E+01 0.26516254E+02 1.158421 1.108495 -1.226509 2.508308 0.999823 1.910046 4.803496 0.564304 1.373377 -0.696265 0.009236 0.034767 -0.012959 0.038236 0.006013 -0.006728 -0.011556 -0.022548 -0.017429 -0.014377 -0.007384 0.021761 1.159936 0.995204 0.146812 -0.048426 1.485702 -0.092186 0.998903 0.000001 24 H 0.698004 3.671872 23.065967 0.415998 0.376062 0.20391770E+01 0.14694689E+02 0.971864 0.918141 -1.225430 2.461510 0.999997 2.252394 6.007973 0.548284 1.550225 -0.654121 -0.004247 0.001948 0.008868 0.010023 0.002476 0.005879 -0.001895 0.003135 -0.015062 -0.008722 0.001430 0.007293 1.007947 0.840291 -0.046117 -0.126770 0.842637 0.155753 1.340913 0.000000 25 H 2.727417 17.809988 27.527632 0.117956 1.109373 0.84639873E+01 0.85061341E+02 1.818591 1.736513 -1.410809 2.208991 0.993017 3.841570 11.217547 0.456180 1.336018 -0.694835 -0.036464 0.009009 -0.001635 0.037596 -0.003504 0.000424 0.000218 0.011723 -0.017495 -0.005892 -0.003861 0.009753 1.852594 2.333650 -0.109277 -0.142126 1.423277 -0.106211 1.800855 -0.000000 26 H -0.121078 17.000016 27.045760 0.124975 0.899070 0.62299856E+01 0.57913712E+02 1.587991 1.497392 -0.826648 2.502464 0.999193 3.358900 9.391279 0.488199 1.349632 -0.694020 0.039487 -0.007189 -0.005177 0.040468 -0.005086 -0.005111 -0.008624 0.018241 0.001662 -0.016316 0.004979 0.011338 1.637980 2.207880 -0.151967 -0.078511 1.294851 -0.031764 1.411210 -0.000000 27 H 6.138547 16.316822 28.970343 0.115943 1.018264 0.75677572E+01 0.74306480E+02 1.757795 1.675478 -1.241729 2.297550 0.994187 3.728327 10.928596 0.448441 1.391047 -0.684613 0.023767 -0.022680 0.025603 0.041651 -0.010809 0.002632 -0.012235 0.010330 0.004065 -0.017575 0.000429 0.017146 1.814105 1.780256 -0.187249 0.251625 1.598138 -0.268019 2.063920 -0.000000 28 H 5.347678 18.483790 1.457226 0.122591 1.184094 0.94093547E+01 0.96044142E+02 1.834049 1.782604 -1.341620 2.246739 0.994654 3.646945 10.356295 0.473820 1.266430 -0.711921 0.000228 0.027474 -0.029726 0.040478 -0.000205 0.003104 -0.012694 -0.019420 0.011372 -0.012643 -0.006168 0.018811 1.825082 1.586468 0.088747 0.135776 1.772443 -0.232857 2.116336 0.000000 29 H 5.331314 15.314335 4.818714 0.123531 0.857725 0.60840650E+01 0.56877588E+02 1.598917 1.525165 -1.226804 2.309925 0.994681 3.648163 10.622983 0.456970 1.433741 -0.675743 -0.004166 -0.025847 0.031051 0.040615 0.006245 0.003106 -0.007714 -0.006103 -0.000096 -0.011415 0.001266 0.010149 1.616615 1.391060 0.038181 0.060242 1.646403 -0.313016 1.812382 -0.000000 30 H 4.033656 15.002085 2.923160 0.107059 1.008408 0.75405835E+01 0.74303277E+02 1.764001 1.683930 -1.433018 2.194127 0.992551 3.963907 11.810361 0.440787 1.410179 -0.679247 -0.020566 -0.030843 0.002276 0.037141 0.006235 0.001979 -0.002306 -0.011669 -0.005870 -0.008687 -0.000988 0.009675 1.810147 1.778747 0.435106 0.164961 2.017546 0.061786 1.634149 -0.000000 31 H -0.127978 22.589995 19.675450 0.125156 1.023143 0.77015986E+01 0.75733449E+02 1.737702 1.668748 -1.371735 2.234397 0.994214 3.736334 10.857175 0.459375 1.355913 -0.691001 0.037592 0.005974 0.006828 0.038672 0.006184 0.002960 -0.001187 0.017910 -0.017529 -0.009251 -0.004862 0.014113 1.784869 2.249647 0.089488 -0.019638 1.584985 -0.151200 1.519975 -0.000000 32 H 2.653218 22.153314 19.524502 0.119825 0.959431 0.65864597E+01 0.62125679E+02 1.661367 1.540277 -0.936766 2.444880 0.997853 3.451273 9.740817 0.480740 1.350756 -0.693423 -0.039101 -0.000774 0.000568 0.039113 0.001303 -0.001112 -0.006865 0.013483 -0.011071 -0.011187 0.002149 0.009038 1.746019 2.439155 0.100630 0.061663 1.419896 -0.074545 1.379007 -0.000000 33 H 3.723028 23.395271 17.936648 0.107939 1.042772 0.76950351E+01 0.76009240E+02 1.787238 1.688365 -1.348435 2.235006 0.993300 3.909529 11.562149 0.446372 1.389164 -0.683607 -0.025082 0.014923 -0.025447 0.038721 -0.002212 0.007225 -0.008281 0.012459 0.002166 -0.012273 -0.001068 0.013341 1.851816 1.912885 -0.190181 0.288537 1.751525 -0.410876 1.891039 -0.000000 34 H 6.471502 1.857066 19.826397 0.134953 0.991858 0.74712339E+01 0.72513388E+02 1.681363 1.630264 -1.113058 2.369324 0.997009 3.447684 9.776228 0.473070 1.333997 -0.697641 -0.037879 -0.005048 0.017101 0.041866 0.004412 -0.010542 -0.001541 0.020725 0.012968 -0.013452 -0.004167 0.017619 1.707309 1.987335 0.256708 -0.190559 1.644059 0.064640 1.490532 -0.000000 35 H 3.121656 3.167107 17.956968 0.120166 0.933032 0.65818640E+01 0.62660073E+02 1.680857 1.578340 -1.250562 2.295694 0.994192 3.701793 10.824998 0.453295 1.419330 -0.678458 0.035429 0.011670 -0.015984 0.040582 0.008272 -0.006624 0.003160 0.008893 -0.004063 -0.012353 0.000793 0.011560 1.748266 2.157080 0.227394 -0.340420 1.505879 -0.014306 1.581838 -0.000000 36 H 1.819742 1.582380 16.885820 0.115074 1.048158 0.78376740E+01 0.77923170E+02 1.809405 1.717550 -1.379524 2.226245 0.992692 3.912391 11.680936 0.436480 1.411441 -0.679595 0.015630 -0.010380 -0.033911 0.038755 0.000045 -0.008112 0.006350 0.007991 0.011209 -0.010426 -0.001932 0.012357 1.874513 1.705389 0.022852 -0.210674 1.749635 0.341768 2.168515 -0.000000 37 H 0.372864 8.916732 12.290625 0.434574 0.554917 0.33551278E+01 0.26516261E+02 1.158422 1.108496 -1.226509 2.508308 0.999823 1.910046 4.803497 0.564304 1.373378 -0.696265 0.009236 0.034767 0.012959 0.038236 0.006013 0.006728 0.011556 -0.022548 -0.017429 -0.014377 -0.007384 0.021761 1.159937 0.995205 0.146812 0.048426 1.485702 0.092186 0.998903 0.000001 38 H 0.499457 15.410593 20.476633 0.415998 0.376062 0.20391770E+01 0.14694689E+02 0.971864 0.918141 -1.225429 2.461510 0.999997 2.252394 6.007973 0.548284 1.550225 -0.654121 -0.004247 0.001948 -0.008868 0.010023 0.002476 -0.005879 0.001895 0.003135 -0.015062 -0.008722 0.001430 0.007293 1.007947 0.840291 -0.046117 0.126770 0.842637 -0.155753 1.340913 0.000000 39 H 2.925964 6.071267 16.014968 0.117956 1.109373 0.84639873E+01 0.85061341E+02 1.818591 1.736513 -1.410809 2.208991 0.993017 3.841570 11.217547 0.456180 1.336018 -0.694835 -0.036464 0.009009 0.001635 0.037596 -0.003504 -0.000424 -0.000218 0.011723 -0.017495 -0.005892 -0.003861 0.009753 1.852594 2.333651 -0.109277 0.142126 1.423277 0.106211 1.800855 0.000000 40 H 0.077469 5.261295 16.496840 0.124975 0.899070 0.62299856E+01 0.57913712E+02 1.587991 1.497392 -0.826648 2.502464 0.999193 3.358900 9.391279 0.488199 1.349632 -0.694020 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1.525164 -1.226804 2.309925 0.994681 3.648163 10.622982 0.456970 1.433741 -0.675743 -0.004166 -0.025847 -0.031051 0.040615 0.006245 -0.003106 0.007714 -0.006103 -0.000096 -0.011415 0.001266 0.010149 1.616615 1.391060 0.038181 -0.060242 1.646403 0.313016 1.812382 -0.000000 44 H 4.232203 3.263364 11.591040 0.107059 1.008408 0.75405835E+01 0.74303277E+02 1.764001 1.683930 -1.433018 2.194127 0.992551 3.963907 11.810361 0.440787 1.410179 -0.679247 -0.020566 -0.030843 -0.002276 0.037141 0.006235 -0.001979 0.002306 -0.011669 -0.005870 -0.008687 -0.000988 0.009675 1.810147 1.778748 0.435106 -0.164961 2.017546 -0.061786 1.634149 -0.000000 45 H 0.070569 10.851274 23.867150 0.125156 1.023143 0.77015986E+01 0.75733449E+02 1.737702 1.668748 -1.371735 2.234397 0.994214 3.736334 10.857175 0.459375 1.355913 -0.691001 0.037592 0.005975 -0.006828 0.038672 0.006184 -0.002960 0.001187 0.017910 -0.017529 -0.009251 -0.004862 0.014113 1.784869 2.249647 0.089488 0.019638 1.584985 0.151200 1.519975 -0.000000 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2.505511 17.169053 11.753599 -0.042775 40.020982 0.44032625E+03 0.10326746E+05 10.173057 6.996420 0.148478 2.058064 0.999391 27.302551 76.965152 0.626482 0.416877 -1.069919 -0.013927 0.016193 0.045043 0.049850 0.007036 0.010095 -0.010241 -0.019108 -0.064199 -0.028281 0.004592 0.023689 13.134453 13.031158 -1.280889 -0.599883 7.356085 5.677421 19.016114 0.000000 69 C 1.115271 17.366264 11.617166 -0.000873 38.246840 0.44880062E+03 0.10577642E+05 9.920698 7.111307 -0.080884 1.988761 0.998661 27.070733 76.544678 0.615027 0.422549 -1.066122 0.013800 0.012946 0.026201 0.032319 0.002199 -0.001145 -0.046337 -0.055700 -0.019796 -0.037764 -0.024615 0.062379 12.378759 13.539523 0.274059 2.770624 7.565247 5.346551 16.031508 -0.000000 70 C 0.432229 18.035371 12.630257 -0.099330 34.021598 0.43399058E+03 0.10230550E+05 9.269314 7.056159 0.151776 2.037833 0.998758 28.945694 84.180831 0.603948 0.430217 -1.052271 0.019913 -0.001985 0.011288 0.022975 -0.003147 0.008324 -0.005696 0.009057 -0.035131 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-0.001641 -0.002149 0.004601 -0.055500 0.039388 -0.038921 0.003485 -0.055290 -0.046697 -0.045708 0.092405 5.456498 6.255962 -1.939335 0.943623 5.687668 -0.603167 4.425863 -0.000000 313 F 6.457133 13.680305 27.803111 -0.199910 17.032919 0.25681820E+03 0.50570381E+04 5.102954 4.870100 0.529957 2.403696 0.996415 19.199156 43.514929 0.898162 0.346323 -1.166444 -0.000245 0.000614 0.001216 0.001384 0.046752 0.046959 0.053318 -0.003239 0.022370 -0.052116 -0.046337 0.098453 5.332041 4.833667 0.589901 0.785942 5.300141 1.498581 5.862313 -0.000000 314 F 6.811389 10.067127 27.043148 -0.197173 16.324797 0.23700676E+03 0.45732994E+04 4.931426 4.649785 0.847519 2.509142 0.999159 19.047820 42.709275 0.927899 0.342087 -1.170268 0.001885 -0.000601 0.000887 0.002169 0.060882 -0.014884 -0.023634 -0.059266 -0.116247 -0.048338 -0.044668 0.093006 5.173378 4.959455 1.496454 -0.496490 6.268643 -1.060320 4.292036 -0.000000 315 F 0.652550 11.628377 27.866683 -0.209151 18.358206 0.26819278E+03 0.53416964E+04 5.408256 4.993873 0.430789 2.361560 0.996521 19.464505 44.454714 0.881891 0.348706 -1.163759 0.002176 -0.002829 -0.001104 0.003736 0.026991 0.041449 0.039764 -0.000427 0.142770 -0.050840 -0.036125 0.086965 5.839888 4.689153 0.126042 1.379347 4.538922 0.482016 8.291591 -0.000000 316 F 1.177863 10.747973 25.986804 -0.203986 17.864603 0.25778576E+03 0.50631454E+04 5.223220 4.832589 0.899166 2.536256 0.998249 18.991741 42.502105 0.917936 0.339729 -1.176166 -0.006876 0.000746 0.002797 0.007461 -0.032651 -0.056905 0.024805 0.081263 -0.006242 -0.052516 -0.040863 0.093379 5.606164 7.007446 -1.522503 -1.425791 5.043028 0.604962 4.768020 -0.000000 317 F 2.754109 9.177332 28.525628 -0.188020 17.308600 0.25436405E+03 0.49992338E+04 5.146229 4.853885 0.406563 2.362789 0.996040 19.135571 43.401453 0.897230 0.347340 -1.165000 0.006574 -0.009263 0.000687 0.011380 -0.057301 0.000587 -0.000609 0.033519 -0.132209 -0.044078 -0.037664 0.081742 5.386736 6.066094 -1.893501 -0.224872 5.652698 0.344599 4.441417 -0.000000 318 F 4.643496 8.775868 27.589462 -0.197508 17.237234 0.24432550E+03 0.47453508E+04 5.122762 4.719269 0.622388 2.439004 0.997282 18.988400 42.563838 0.922560 0.341831 -1.171758 0.002737 0.002133 0.001021 0.003617 0.028959 -0.056092 -0.022697 0.060197 0.075302 -0.054318 -0.033385 0.087704 5.474709 6.130937 1.492607 -1.686707 4.683869 -1.001170 5.609320 -0.000000 319 F 4.429985 8.465966 0.652268 -0.213245 17.583960 0.25183098E+03 0.49229068E+04 5.205107 4.782446 0.957955 2.549776 0.998815 19.109891 42.822775 0.919965 0.340582 -1.174107 0.001641 0.001317 0.002219 0.003058 0.007476 0.061152 0.008725 0.022937 0.187443 -0.053001 -0.042956 0.095957 5.631138 5.171617 0.608818 2.056724 4.162684 0.860340 7.559114 -0.000000 320 F 5.626405 6.228565 28.773240 -0.211091 16.505640 0.23262139E+03 0.44586306E+04 4.965323 4.580227 0.836817 2.517070 0.997188 18.938809 42.040341 0.944928 0.338186 -1.176034 -0.002619 -0.005104 0.003458 0.006698 0.025844 0.064541 0.011604 0.092306 0.038248 -0.060056 -0.037166 0.097222 5.248649 7.224997 0.150182 1.692804 3.379165 0.324890 5.141786 -0.000000 321 F 4.279883 4.711923 28.033597 -0.210235 11.963240 0.17200228E+03 0.30701642E+04 3.883986 3.881905 0.905135 2.523703 0.999318 18.787985 40.812100 1.044460 0.328539 -1.179526 -0.004038 0.008114 0.007006 0.011455 0.034984 0.000978 -0.017088 -0.131018 -0.137493 -0.054902 -0.044124 0.099025 3.757096 3.378964 0.089994 -0.171868 4.685274 0.149740 3.207050 0.000000 322 F 5.025927 6.240304 26.709611 -0.184126 15.457182 0.21965642E+03 0.41578088E+04 4.733350 4.452907 0.771429 2.489372 0.998505 18.790799 41.700442 0.955897 0.338512 -1.173600 -0.001090 -0.000443 -0.004802 0.004944 0.008072 -0.041277 -0.023746 0.005967 0.217597 -0.047482 -0.044057 0.091539 4.951988 4.971755 -0.280429 -1.790054 3.290193 0.080265 6.594015 -0.000000 323 F 1.762664 23.115889 13.180926 -0.206505 16.643056 0.24546286E+03 0.47845650E+04 5.032942 4.763887 0.679141 2.454545 0.997598 19.225318 43.515479 0.906319 0.346712 -1.164786 -0.002507 -0.001546 0.004196 0.005127 0.051506 0.036414 0.050565 -0.001514 0.008868 -0.056760 -0.035858 0.092618 5.309341 5.127992 0.961271 1.173006 5.018009 0.939019 5.782022 -0.000001 324 F 1.862920 21.456034 11.823267 -0.198720 17.359130 0.25345796E+03 0.49621797E+04 5.133241 4.803759 0.915805 2.544170 0.998199 18.969160 42.525009 0.916330 0.341419 -1.173509 -0.003723 0.001641 -0.002149 0.004601 -0.055500 -0.039388 0.038921 0.003485 -0.055290 -0.046697 -0.045708 0.092405 5.456498 6.255962 -1.939335 -0.943623 5.687668 0.603167 4.425863 -0.000000 325 F 0.312626 21.535858 13.288911 -0.199910 17.032919 0.25681820E+03 0.50570381E+04 5.102954 4.870100 0.529957 2.403696 0.996415 19.199156 43.514929 0.898162 0.346323 -1.166444 0.000245 -0.000614 0.001216 0.001384 0.046752 -0.046959 -0.053318 -0.003239 0.022370 -0.052116 -0.046337 0.098453 5.332041 4.833667 0.589901 -0.785942 5.300141 -1.498581 5.862313 -0.000000 326 F 0.355464 1.671594 12.528948 -0.197173 16.324797 0.23700675E+03 0.45732991E+04 4.931426 4.649785 0.847519 2.509142 0.999159 19.047820 42.709274 0.927900 0.342087 -1.170268 -0.001885 0.000601 0.000887 0.002169 0.060882 0.014884 0.023634 -0.059266 -0.116247 -0.048338 -0.044668 0.093006 5.173378 4.959455 1.496453 0.496490 6.268643 1.060320 4.292036 -0.000000 327 F 6.514303 0.110344 13.352483 -0.209151 18.358206 0.26819276E+03 0.53416959E+04 5.408256 4.993872 0.430789 2.361560 0.996521 19.464505 44.454713 0.881891 0.348706 -1.163759 -0.002176 0.002829 -0.001104 0.003736 0.026991 -0.041449 -0.039764 -0.000427 0.142770 -0.050840 -0.036125 0.086965 5.839888 4.689153 0.126042 -1.379347 4.538922 -0.482016 8.291590 -0.000000 328 F 5.988990 0.990748 11.472604 -0.203986 17.864603 0.25778576E+03 0.50631454E+04 5.223220 4.832589 0.899166 2.536256 0.998249 18.991741 42.502105 0.917936 0.339729 -1.176166 0.006876 -0.000746 0.002797 0.007461 -0.032651 0.056905 -0.024805 0.081263 -0.006242 -0.052516 -0.040863 0.093379 5.606164 7.007446 -1.522503 1.425791 5.043028 -0.604962 4.768020 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000009 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= 213484 The rms potential error without charges in kcal/mol is= 6.42007 The rms potential error with partial charges in kcal/mol is= 0.93945 The RRMSE value at monopole order= 0.14633 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.93805 The RRMSE value at monopole order with cloud penetration is= 0.14611 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.60270 The RRMSE value at dipole order= 0.09388 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.59117 The RRMSE value at dipole order with cloud penetration= 0.09208 ****************************************************** 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.