204 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.038900 0.000000 0.000000 }, { 0.000000 17.742300 0.000000 }, { 0.000000 0.000000 19.745700 }] Tb 0.315021 13.306725 4.936425 2.103275 Tb 4.704429 4.435575 14.809275 2.103275 Tb 9.723879 4.435575 14.809275 2.103275 Tb 5.334471 13.306725 4.936425 2.103275 H 1.246831 15.315153 9.057353 0.114690 H 1.714644 15.709032 11.292566 0.103079 H 4.740369 13.375920 8.719701 0.108615 H 5.151963 13.734314 10.960838 0.100469 H 3.651148 14.908855 12.236410 0.099371 H 9.520893 9.976495 6.210023 0.116765 H 1.950558 9.964076 10.058460 0.120339 H 2.636215 11.168778 8.239881 0.120481 H 8.773999 8.789535 8.030576 0.123116 H 1.246831 11.298297 0.815497 0.114690 H 1.714644 10.904418 18.325984 0.103079 H 4.740369 13.237530 1.153149 0.108615 H 5.151963 12.879136 18.657712 0.100469 H 3.651148 11.704595 17.382140 0.099371 H 9.520893 16.636955 3.662827 0.116765 H 1.950558 16.649374 19.560090 0.120339 H 2.636215 15.444672 1.632969 0.120481 H 8.773999 0.081615 1.842274 0.123116 H 3.772619 2.427147 18.930203 0.114690 H 3.304806 2.033268 1.419716 0.103079 H 0.279081 4.366380 18.592551 0.108615 H 9.906387 4.007986 1.087988 0.100468 H 1.368302 2.833445 2.363560 0.099371 H 5.537457 7.765805 16.082873 0.116765 H 3.068892 7.778224 0.185610 0.120339 H 2.383235 6.573522 18.112731 0.120481 H 6.284351 8.952765 17.903426 0.123116 H 3.772619 6.444003 10.688347 0.114690 H 3.304806 6.837882 8.453134 0.103079 H 0.279081 4.504770 11.025999 0.108615 H 9.906387 4.863164 8.784862 0.100469 H 1.368302 6.037705 7.509290 0.099371 H 5.537457 1.105345 13.535677 0.116765 H 3.068892 1.092926 9.687240 0.120339 H 2.383235 2.297628 11.505819 0.120481 H 6.284351 17.660685 11.715124 0.123116 H 8.792069 2.427147 10.688347 0.114690 H 8.324256 2.033268 8.453134 0.103079 H 5.298531 4.366380 11.025999 0.108615 H 4.886937 4.007986 8.784862 0.100468 H 6.387752 2.833445 7.509290 0.099371 H 0.518007 7.765805 13.535677 0.116765 H 8.088342 7.778224 9.687240 0.120339 H 7.402685 6.573522 11.505819 0.120481 H 1.264901 8.952765 11.715124 0.123116 H 8.792069 6.444003 18.930203 0.114690 H 8.324256 6.837882 1.419716 0.103079 H 5.298531 4.504770 18.592551 0.108615 H 4.886937 4.863164 1.087988 0.100468 H 6.387752 6.037705 2.363560 0.099371 H 0.518007 1.105345 16.082873 0.116765 H 8.088342 1.092926 0.185610 0.120339 H 7.402685 2.297628 18.112731 0.120481 H 1.264901 17.660685 17.903426 0.123116 H 6.266281 15.315153 0.815497 0.114690 H 6.734094 15.709032 18.325984 0.103079 H 9.759819 13.375920 1.153149 0.108615 H 0.132513 13.734314 18.657712 0.100468 H 8.670598 14.908855 17.382140 0.099371 H 4.501443 9.976495 3.662827 0.116765 H 6.970008 9.964076 19.560090 0.120339 H 7.655665 11.168778 1.632969 0.120481 H 3.754549 8.789535 1.842274 0.123116 H 6.266281 11.298297 9.057353 0.114690 H 6.734094 10.904418 11.292566 0.103079 H 9.759819 13.237530 8.719701 0.108615 H 0.132513 12.879136 10.960838 0.100468 H 8.670598 11.704595 12.236410 0.099371 H 4.501443 16.636955 6.210023 0.116765 H 6.970008 16.649374 10.058460 0.120339 H 7.655665 15.444672 8.239881 0.120481 H 3.754549 0.081615 8.030576 0.123116 C 2.730581 14.114000 7.175785 0.683289 C 2.963483 14.320165 8.649406 -0.036339 C 2.041912 15.008389 9.430349 -0.114771 C 2.318986 15.232652 10.770687 -0.092494 C 4.123980 13.844849 9.234077 -0.113353 C 4.372945 14.062015 10.575402 -0.087518 C 3.476471 14.757335 11.335414 -0.084665 C -0.033128 9.992109 7.004195 -0.076664 C 1.423516 9.970818 9.292721 -0.190043 C 0.242941 9.250126 9.282454 0.050024 C 1.837119 10.693816 8.203943 -0.070023 C 9.566068 9.271239 8.093762 -0.191961 C 2.730581 12.499450 2.697065 0.683289 C 2.963483 12.293285 1.223444 -0.036339 C 2.041912 11.605061 0.442501 -0.114771 C 2.318986 11.380798 18.847863 -0.092494 C 4.123980 12.768601 0.638773 -0.113353 C 4.372945 12.551435 19.043148 -0.087518 C 3.476471 11.856115 18.283136 -0.084665 C -0.033128 16.621341 2.868655 -0.076664 C 1.423516 16.642632 0.580129 -0.190044 C 0.242941 17.363324 0.590396 0.050024 C 1.837119 15.919634 1.668907 -0.070023 C 9.566068 17.342211 1.779088 -0.191961 C 2.288869 3.628300 17.048635 0.683289 C 2.055967 3.422135 18.522256 -0.036339 C 2.977538 2.733911 19.303199 -0.114771 C 2.700464 2.509648 0.897837 -0.092494 C 0.895470 3.897451 19.106927 -0.113353 C 0.646505 3.680285 0.702552 -0.087518 C 1.542979 2.984965 1.462564 -0.084665 C 5.052578 7.750191 16.877045 -0.076664 C 3.595934 7.771482 19.165571 -0.190043 C 4.776509 8.492174 19.155304 0.050024 C 3.182331 7.048484 18.076793 -0.070023 C 5.492282 8.471061 17.966612 -0.191961 C 2.288869 5.242850 12.569915 0.683289 C 2.055967 5.449015 11.096294 -0.036339 C 2.977538 6.137239 10.315351 -0.114771 C 2.700464 6.361502 8.975013 -0.092494 C 0.895470 4.973699 10.511623 -0.113353 C 0.646505 5.190865 9.170298 -0.087518 C 1.542979 5.886185 8.410286 -0.084665 C 5.052578 1.120959 12.741505 -0.076664 C 3.595934 1.099668 10.452979 -0.190043 C 4.776509 0.378976 10.463246 0.050024 C 3.182331 1.822666 11.541757 -0.070023 C 5.492282 0.400089 11.651938 -0.191961 C 7.308319 3.628300 12.569915 0.683289 C 7.075417 3.422135 11.096294 -0.036339 C 7.996988 2.733911 10.315351 -0.114771 C 7.719914 2.509648 8.975013 -0.092495 C 5.914920 3.897451 10.511623 -0.113353 C 5.665955 3.680285 9.170298 -0.087518 C 6.562429 2.984965 8.410286 -0.084665 C 0.033128 7.750191 12.741505 -0.076664 C 8.615384 7.771482 10.452979 -0.190043 C 9.795959 8.492174 10.463246 0.050024 C 8.201781 7.048484 11.541757 -0.070023 C 0.472832 8.471061 11.651938 -0.191961 C 7.308319 5.242850 17.048635 0.683289 C 7.075417 5.449015 18.522256 -0.036339 C 7.996988 6.137239 19.303199 -0.114771 C 7.719914 6.361502 0.897837 -0.092494 C 5.914920 4.973699 19.106927 -0.113353 C 5.665955 5.190865 0.702552 -0.087518 C 6.562429 5.886185 1.462564 -0.084665 C 0.033128 1.120959 16.877045 -0.076664 C 8.615384 1.099668 19.165571 -0.190043 C 9.795959 0.378976 19.155304 0.050024 C 8.201781 1.822666 18.076793 -0.070023 C 0.472832 0.400089 17.966612 -0.191961 C 7.750031 14.114000 2.697065 0.683289 C 7.982933 14.320165 1.223444 -0.036339 C 7.061362 15.008389 0.442501 -0.114771 C 7.338436 15.232652 18.847863 -0.092494 C 9.143430 13.844849 0.638773 -0.113353 C 9.392395 14.062015 19.043148 -0.087518 C 8.495921 14.757335 18.283136 -0.084665 C 4.986322 9.992109 2.868655 -0.076664 C 6.442966 9.970818 0.580129 -0.190043 C 5.262391 9.250126 0.590396 0.050024 C 6.856569 10.693816 1.668907 -0.070023 C 4.546618 9.271239 1.779088 -0.191961 C 7.750031 12.499450 7.175785 0.683289 C 7.982933 12.293285 8.649406 -0.036339 C 7.061362 11.605061 9.430349 -0.114771 C 7.338436 11.380798 10.770687 -0.092495 C 9.143430 12.768601 9.234077 -0.113353 C 9.392395 12.551435 10.575402 -0.087518 C 8.495921 11.856115 11.335414 -0.084665 C 4.986322 16.621341 7.004195 -0.076664 C 6.442966 16.642632 9.292721 -0.190043 C 5.262391 17.363324 9.282454 0.050024 C 6.856569 15.919634 8.203943 -0.070023 C 4.546618 17.342211 8.093762 -0.191961 N 1.092734 10.716704 7.086534 0.352677 N 1.092734 15.896746 2.786316 0.352677 N 3.926716 7.025596 16.959384 0.352677 N 3.926716 1.845554 12.659166 0.352677 N 8.946166 7.025596 12.659166 0.352677 N 8.946166 1.845554 16.959384 0.352677 N 6.112184 10.716704 2.786316 0.352677 N 6.112184 15.896746 7.086534 0.352677 O 3.746016 13.843784 6.488240 -0.735754 O 1.570184 14.224179 6.715513 -0.672806 O 1.497302 11.436687 6.026980 -0.678158 O 3.746016 12.769666 3.384610 -0.735754 O 1.570184 12.389271 3.157337 -0.672806 O 1.497302 15.176763 3.845870 -0.678158 O 1.273434 3.898516 16.361090 -0.735754 O 3.449266 3.518121 16.588363 -0.672806 O 3.522148 6.305613 15.899830 -0.678158 O 1.273434 4.972634 13.257460 -0.735754 O 3.449266 5.353029 13.030187 -0.672806 O 3.522148 2.565537 13.718720 -0.678158 O 6.292884 3.898516 13.257460 -0.735754 O 8.468716 3.518121 13.030187 -0.672806 O 8.541598 6.305613 13.718720 -0.678158 O 6.292884 4.972634 16.361090 -0.735754 O 8.468716 5.353029 16.588363 -0.672806 O 8.541598 2.565537 15.899830 -0.678158 O 8.765466 13.843784 3.384610 -0.735754 O 6.589634 14.224179 3.157337 -0.672806 O 6.516752 11.436687 3.845870 -0.678158 O 8.765466 12.769666 6.488240 -0.735754 O 6.589634 12.389271 6.715513 -0.672806 O 6.516752 15.176763 6.026980 -0.678158 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 Tb 0.315021 13.306725 4.936425 2.103275 139.737977 0.26866646E+04 0.88370321E+05 17.816607 13.908165 2.196299 2.433607 0.999430 73.300193 168.695166 0.689693 0.269996 -1.336501 -0.000653 -0.000000 -0.000000 0.000653 0.000000 -0.000000 0.151970 -0.057128 -0.110226 -0.152528 -0.010193 0.162721 22.664523 22.334860 0.000000 -0.000000 15.491766 -6.760072 30.166942 0.021334 2 Tb 4.704429 4.435575 14.809275 2.103275 139.738005 0.26866652E+04 0.88370347E+05 17.816610 13.908167 2.196299 2.433607 0.999430 73.300195 168.695178 0.689693 0.269996 -1.336501 0.000653 0.000000 -0.000000 0.000653 0.000000 -0.000000 -0.151970 -0.057128 -0.110226 -0.152528 -0.010193 0.162721 22.664526 22.334864 0.000000 0.000000 15.491768 6.760073 30.166947 0.021334 3 Tb 9.723879 4.435575 14.809275 2.103275 139.737968 0.26866644E+04 0.88370313E+05 17.816606 13.908164 2.196299 2.433607 0.999430 73.300193 168.695163 0.689693 0.269996 -1.336501 0.000653 -0.000000 -0.000000 0.000653 0.000000 -0.000000 0.151970 -0.057128 -0.110226 -0.152528 -0.010193 0.162721 22.664521 22.334858 -0.000000 0.000000 15.491765 -6.760072 30.166940 0.021334 4 Tb 5.334471 13.306725 4.936425 2.103275 139.737952 0.26866640E+04 0.88370298E+05 17.816605 13.908163 2.196299 2.433607 0.999430 73.300192 168.695157 0.689693 0.269996 -1.336501 -0.000653 -0.000000 -0.000000 0.000653 -0.000000 0.000000 -0.151970 -0.057128 -0.110226 -0.152528 -0.010193 0.162721 22.664519 22.334857 -0.000000 0.000000 15.491764 6.760071 30.166937 0.021334 5 H 1.246831 15.315153 9.057353 0.114690 1.109518 0.82088919E+01 0.80582621E+02 1.731720 1.648051 -0.896233 2.451364 0.998892 3.379279 9.260769 0.502876 1.240761 -0.719102 -0.033789 0.010424 -0.014711 0.038298 -0.011766 0.001302 0.001733 0.018909 -0.000002 -0.015388 0.000281 0.015107 1.760065 2.208338 -0.161338 0.277459 1.528141 -0.026593 1.543717 0.000381 6 H 1.714644 15.709032 11.292566 0.103079 1.190886 0.86695427E+01 0.85190350E+02 1.735104 1.632558 -0.780398 2.497165 0.999593 3.265399 8.590990 0.540679 1.152849 -0.741754 -0.021928 0.019264 0.021108 0.036020 -0.012563 0.003458 0.007317 0.021457 0.030701 -0.023575 0.011397 0.012178 1.768778 1.853750 -0.296703 -0.348681 1.718807 0.349823 1.733777 0.000641 7 H 4.740369 13.375920 8.719701 0.108615 1.009523 0.74421603E+01 0.73098560E+02 1.767246 1.675191 -1.345397 2.237293 0.992997 3.926584 11.683331 0.440997 1.414037 -0.678732 0.025468 -0.015841 -0.021752 0.037050 -0.007652 -0.000219 0.005207 0.005849 -0.003451 -0.009762 0.000005 0.009757 1.815555 2.034213 -0.375543 -0.297766 1.700862 0.240325 1.711590 -0.000086 8 H 5.151963 13.734314 10.960838 0.100469 1.179908 0.87067188E+01 0.86680412E+02 1.793571 1.687580 -0.964391 2.410210 0.998160 3.503939 9.649621 0.501573 1.226608 -0.721637 0.030072 -0.009020 0.015969 0.035224 -0.007713 0.006131 0.005059 0.014156 0.033373 -0.017807 0.003633 0.014173 1.826554 2.251320 -0.411644 0.326320 1.628331 -0.125878 1.600012 0.000386 9 H 3.651148 14.908855 12.236410 0.099371 1.217496 0.89145956E+01 0.88218229E+02 1.764090 1.658373 -0.757627 2.509094 0.999644 3.283432 8.671299 0.535002 1.156896 -0.741043 0.008259 0.006985 0.035608 0.037215 -0.014183 0.002783 0.004464 0.016501 0.030789 -0.022386 0.010991 0.011395 1.793240 1.461556 0.033775 0.168954 1.488875 0.214506 2.429289 0.000589 10 H 9.520893 9.976495 6.210023 0.116765 1.353866 0.10329963E+02 0.10774322E+03 2.014362 1.876271 -1.117985 2.356953 0.996153 3.588102 10.241542 0.459506 1.277979 -0.711542 -0.033101 -0.005721 -0.034056 0.047835 0.015085 0.011780 0.001553 0.030745 0.009050 -0.023435 -0.002423 0.025858 2.085979 1.909488 -0.031233 0.522434 1.675968 -0.125406 2.672482 0.002321 11 H 1.950558 9.964076 10.058460 0.120339 1.087844 0.82364649E+01 0.80925493E+02 1.710011 1.652379 -0.954902 2.430956 0.998283 3.370794 9.243278 0.501478 1.243110 -0.718723 0.017924 -0.001082 0.031374 0.036150 0.011289 0.009889 -0.006208 0.015734 0.017235 -0.020649 0.004790 0.015858 1.715238 1.665528 0.034602 0.258443 1.532403 -0.214245 1.947782 0.001653 12 H 2.636215 11.168778 8.239881 0.120481 1.129375 0.80783410E+01 0.79899921E+02 1.830198 1.689325 -1.075999 2.378162 0.996564 3.555674 10.156329 0.467462 1.324755 -0.699312 0.037937 0.022032 0.005225 0.044180 0.012882 0.009164 -0.008839 0.024819 0.021173 -0.025691 0.007906 0.017785 1.916202 2.341215 0.625264 -0.034279 1.929617 -0.089053 1.477774 0.001650 13 H 8.773999 8.789535 8.030576 0.123116 1.101548 0.83275248E+01 0.81916331E+02 1.718921 1.657971 -0.886789 2.464595 0.998833 3.320925 9.065141 0.503017 1.237853 -0.720619 -0.032004 -0.017944 -0.000309 0.036692 0.012641 0.009558 -0.006516 0.013985 0.012060 -0.020971 0.005508 0.015463 1.727519 1.888654 0.350338 -0.029458 1.730007 -0.157870 1.563897 0.001660 14 H 1.246831 11.298297 0.815497 0.114690 1.109518 0.82088918E+01 0.80582628E+02 1.731721 1.648052 -0.896234 2.451364 0.998892 3.379279 9.260772 0.502876 1.240762 -0.719102 -0.033789 -0.010424 0.014711 0.038298 0.011766 -0.001302 0.001733 0.018909 -0.000002 -0.015388 0.000281 0.015107 1.760066 2.208339 0.161338 -0.277459 1.528141 -0.026593 1.543717 0.000381 15 H 1.714644 10.904418 18.325984 0.103079 1.190885 0.86695348E+01 0.85190250E+02 1.735102 1.632557 -0.780398 2.497165 0.999593 3.265398 8.590985 0.540679 1.152849 -0.741754 -0.021928 -0.019264 -0.021108 0.036020 0.012564 -0.003458 0.007317 0.021457 0.030701 -0.023575 0.011397 0.012178 1.768777 1.853748 0.296702 0.348681 1.718806 0.349823 1.733776 0.000641 16 H 4.740369 13.237530 1.153149 0.108615 1.009523 0.74421603E+01 0.73098560E+02 1.767246 1.675191 -1.345397 2.237293 0.992997 3.926584 11.683331 0.440997 1.414037 -0.678732 0.025468 0.015841 0.021752 0.037050 0.007652 0.000219 0.005207 0.005849 -0.003451 -0.009762 0.000005 0.009757 1.815555 2.034213 0.375543 0.297766 1.700862 0.240325 1.711590 -0.000086 17 H 5.151963 12.879136 18.657712 0.100469 1.179907 0.87067173E+01 0.86680400E+02 1.793572 1.687581 -0.964390 2.410210 0.998160 3.503939 9.649623 0.501573 1.226608 -0.721637 0.030072 0.009020 -0.015969 0.035224 0.007713 -0.006131 0.005059 0.014156 0.033373 -0.017807 0.003633 0.014173 1.826554 2.251320 0.411644 -0.326320 1.628331 -0.125878 1.600012 0.000386 18 H 3.651148 11.704595 17.382140 0.099371 1.217495 0.89145852E+01 0.88218101E+02 1.764089 1.658373 -0.757626 2.509095 0.999644 3.283430 8.671293 0.535002 1.156896 -0.741043 0.008259 -0.006985 -0.035608 0.037215 0.014183 -0.002783 0.004464 0.016501 0.030789 -0.022386 0.010991 0.011395 1.793239 1.461555 -0.033775 -0.168953 1.488874 0.214506 2.429288 0.000589 19 H 9.520893 16.636955 3.662827 0.116765 1.353866 0.10329961E+02 0.10774319E+03 2.014362 1.876270 -1.117984 2.356953 0.996153 3.588102 10.241540 0.459506 1.277978 -0.711543 -0.033101 0.005721 0.034056 0.047835 -0.015085 -0.011780 0.001553 0.030745 0.009050 -0.023435 -0.002423 0.025858 2.085979 1.909488 0.031233 -0.522434 1.675968 -0.125405 2.672481 0.002321 20 H 1.950558 16.649374 19.560090 0.120339 1.087844 0.82364690E+01 0.80925547E+02 1.710012 1.652380 -0.954903 2.430956 0.998283 3.370795 9.243283 0.501478 1.243111 -0.718723 0.017924 0.001082 -0.031374 0.036150 -0.011289 -0.009889 -0.006208 0.015734 0.017235 -0.020649 0.004790 0.015858 1.715238 1.665529 -0.034602 -0.258444 1.532403 -0.214245 1.947783 0.001653 21 H 2.636215 15.444672 1.632969 0.120481 1.129374 0.80783401E+01 0.79899914E+02 1.830198 1.689325 -1.075999 2.378162 0.996564 3.555674 10.156331 0.467462 1.324755 -0.699312 0.037937 -0.022032 -0.005225 0.044180 -0.012882 -0.009164 -0.008839 0.024819 0.021173 -0.025691 0.007906 0.017785 1.916203 2.341216 -0.625264 0.034279 1.929617 -0.089053 1.477774 0.001650 22 H 8.773999 0.081615 1.842274 0.123116 1.101547 0.83275138E+01 0.81916190E+02 1.718920 1.657969 -0.886788 2.464595 0.998833 3.320923 9.065132 0.503017 1.237852 -0.720619 -0.032004 0.017944 0.000309 0.036692 -0.012641 -0.009558 -0.006516 0.013985 0.012060 -0.020971 0.005508 0.015463 1.727518 1.888652 -0.350338 0.029458 1.730005 -0.157870 1.563896 0.001660 23 H 3.772619 2.427147 18.930203 0.114690 1.109518 0.82088918E+01 0.80582626E+02 1.731721 1.648052 -0.896233 2.451364 0.998892 3.379279 9.260771 0.502876 1.240762 -0.719102 0.033789 -0.010424 -0.014711 0.038298 -0.011766 -0.001302 -0.001733 0.018909 -0.000002 -0.015388 0.000281 0.015107 1.760066 2.208339 -0.161338 -0.277459 1.528141 0.026593 1.543717 0.000381 24 H 3.304806 2.033268 1.419716 0.103079 1.190886 0.86695420E+01 0.85190339E+02 1.735103 1.632558 -0.780398 2.497165 0.999593 3.265399 8.590989 0.540679 1.152849 -0.741754 0.021928 -0.019264 0.021108 0.036020 -0.012564 -0.003458 -0.007317 0.021457 0.030701 -0.023575 0.011397 0.012178 1.768778 1.853749 -0.296703 0.348681 1.718807 -0.349823 1.733777 0.000641 25 H 0.279081 4.366380 18.592551 0.108615 1.009523 0.74421612E+01 0.73098569E+02 1.767246 1.675191 -1.345397 2.237293 0.992997 3.926584 11.683330 0.440997 1.414037 -0.678732 -0.025468 0.015841 -0.021752 0.037050 -0.007652 0.000219 -0.005207 0.005849 -0.003451 -0.009762 0.000005 0.009757 1.815555 2.034213 -0.375543 0.297766 1.700862 -0.240325 1.711590 -0.000086 26 H 9.906387 4.007986 1.087988 0.100468 1.179908 0.87067211E+01 0.86680453E+02 1.793573 1.687582 -0.964390 2.410210 0.998160 3.503940 9.649629 0.501572 1.226609 -0.721637 -0.030072 0.009020 0.015969 0.035224 -0.007713 -0.006131 -0.005059 0.014156 0.033373 -0.017807 0.003633 0.014173 1.826556 2.251322 -0.411644 -0.326321 1.628332 0.125878 1.600013 0.000386 27 H 1.368302 2.833445 2.363560 0.099371 1.217496 0.89145972E+01 0.88218253E+02 1.764090 1.658374 -0.757627 2.509094 0.999644 3.283432 8.671301 0.535001 1.156896 -0.741043 -0.008259 -0.006985 0.035608 0.037215 -0.014183 -0.002783 -0.004465 0.016501 0.030789 -0.022386 0.010991 0.011395 1.793241 1.461556 0.033775 -0.168954 1.488875 -0.214506 2.429290 0.000588 28 H 5.537457 7.765805 16.082873 0.116765 1.353867 0.10329969E+02 0.10774331E+03 2.014363 1.876272 -1.117985 2.356952 0.996153 3.588103 10.241547 0.459506 1.277979 -0.711542 0.033101 0.005721 -0.034056 0.047835 0.015085 -0.011780 -0.001553 0.030745 0.009050 -0.023435 -0.002423 0.025858 2.085980 1.909489 -0.031234 -0.522434 1.675969 0.125406 2.672483 0.002321 29 H 3.068892 7.778224 0.185610 0.120339 1.087845 0.82364730E+01 0.80925593E+02 1.710012 1.652380 -0.954903 2.430956 0.998283 3.370796 9.243285 0.501478 1.243110 -0.718723 -0.017924 0.001082 0.031374 0.036149 0.011289 -0.009889 0.006208 0.015734 0.017235 -0.020649 0.004790 0.015858 1.715239 1.665529 0.034602 -0.258444 1.532403 0.214245 1.947783 0.001653 30 H 2.383235 6.573522 18.112731 0.120481 1.129375 0.80783410E+01 0.79899921E+02 1.830198 1.689325 -1.075999 2.378162 0.996564 3.555674 10.156329 0.467462 1.324755 -0.699312 -0.037937 -0.022032 0.005225 0.044180 0.012882 -0.009164 0.008839 0.024819 0.021173 -0.025691 0.007906 0.017785 1.916202 2.341215 0.625264 0.034279 1.929617 0.089053 1.477774 0.001650 31 H 6.284351 8.952765 17.903426 0.123116 1.101547 0.83275181E+01 0.81916247E+02 1.718921 1.657970 -0.886788 2.464595 0.998833 3.320924 9.065137 0.503017 1.237853 -0.720619 0.032004 0.017944 -0.000309 0.036692 0.012641 -0.009558 0.006516 0.013985 0.012060 -0.020971 0.005508 0.015463 1.727518 1.888653 0.350338 0.029458 1.730006 0.157870 1.563896 0.001660 32 H 3.772619 6.444003 10.688347 0.114690 1.109517 0.82088865E+01 0.80582557E+02 1.731720 1.648051 -0.896233 2.451364 0.998892 3.379278 9.260766 0.502876 1.240761 -0.719102 0.033789 0.010424 0.014711 0.038298 0.011766 0.001302 -0.001733 0.018909 -0.000002 -0.015388 0.000281 0.015107 1.760065 2.208337 0.161338 0.277459 1.528140 0.026593 1.543717 0.000381 33 H 3.304806 6.837882 8.453134 0.103079 1.190885 0.86695360E+01 0.85190265E+02 1.735102 1.632557 -0.780398 2.497165 0.999593 3.265398 8.590985 0.540679 1.152849 -0.741754 0.021928 0.019264 -0.021108 0.036020 0.012564 0.003458 -0.007317 0.021457 0.030701 -0.023575 0.011397 0.012178 1.768777 1.853748 0.296703 -0.348681 1.718806 -0.349823 1.733776 0.000641 34 H 0.279081 4.504770 11.025999 0.108615 1.009523 0.74421612E+01 0.73098569E+02 1.767246 1.675191 -1.345397 2.237293 0.992997 3.926584 11.683330 0.440997 1.414037 -0.678732 -0.025468 -0.015841 0.021752 0.037050 0.007652 -0.000219 -0.005207 0.005849 -0.003451 -0.009762 0.000005 0.009757 1.815555 2.034213 0.375543 -0.297766 1.700862 -0.240325 1.711590 -0.000086 35 H 9.906387 4.863164 8.784862 0.100469 1.179908 0.87067215E+01 0.86680451E+02 1.793572 1.687581 -0.964391 2.410210 0.998160 3.503940 9.649626 0.501573 1.226608 -0.721637 -0.030072 -0.009020 -0.015969 0.035224 0.007713 0.006131 -0.005059 0.014156 0.033373 -0.017807 0.003633 0.014173 1.826555 2.251321 0.411644 0.326320 1.628331 0.125878 1.600012 0.000386 36 H 1.368302 6.037705 7.509290 0.099371 1.217495 0.89145839E+01 0.88218086E+02 1.764089 1.658373 -0.757626 2.509095 0.999644 3.283430 8.671293 0.535002 1.156896 -0.741043 -0.008259 0.006985 -0.035608 0.037215 0.014183 0.002783 -0.004464 0.016501 0.030789 -0.022386 0.010991 0.011395 1.793239 1.461555 -0.033775 0.168953 1.488874 -0.214506 2.429288 0.000589 37 H 5.537457 1.105345 13.535677 0.116765 1.353866 0.10329959E+02 0.10774317E+03 2.014361 1.876270 -1.117984 2.356953 0.996153 3.588102 10.241539 0.459506 1.277978 -0.711543 0.033101 -0.005721 0.034056 0.047835 -0.015085 0.011780 -0.001553 0.030745 0.009051 -0.023435 -0.002423 0.025858 2.085978 1.909487 0.031233 0.522433 1.675967 0.125405 2.672480 0.002321 38 H 3.068892 1.092926 9.687240 0.120339 1.087844 0.82364649E+01 0.80925495E+02 1.710012 1.652379 -0.954902 2.430956 0.998283 3.370794 9.243279 0.501478 1.243111 -0.718723 -0.017924 -0.001082 -0.031374 0.036149 -0.011289 0.009889 0.006208 0.015734 0.017235 -0.020649 0.004790 0.015858 1.715238 1.665528 -0.034602 0.258443 1.532403 0.214245 1.947783 0.001653 39 H 2.383235 2.297628 11.505819 0.120481 1.129374 0.80783401E+01 0.79899914E+02 1.830198 1.689325 -1.075999 2.378162 0.996564 3.555674 10.156331 0.467462 1.324755 -0.699312 -0.037937 0.022032 -0.005225 0.044180 -0.012882 0.009164 0.008839 0.024819 0.021173 -0.025691 0.007906 0.017785 1.916203 2.341216 -0.625264 -0.034279 1.929617 0.089053 1.477774 0.001650 40 H 6.284351 17.660685 11.715124 0.123116 1.101547 0.83275123E+01 0.81916170E+02 1.718919 1.657969 -0.886788 2.464595 0.998833 3.320923 9.065131 0.503017 1.237852 -0.720619 0.032004 -0.017944 0.000309 0.036692 -0.012641 0.009558 0.006516 0.013985 0.012060 -0.020971 0.005508 0.015463 1.727517 1.888652 -0.350338 -0.029458 1.730005 0.157870 1.563895 0.001660 41 H 8.792069 2.427147 10.688347 0.114690 1.109518 0.82088906E+01 0.80582606E+02 1.731720 1.648051 -0.896233 2.451364 0.998892 3.379279 9.260769 0.502876 1.240761 -0.719102 0.033789 -0.010424 0.014711 0.038298 -0.011766 0.001302 0.001733 0.018909 -0.000002 -0.015388 0.000281 0.015107 1.760065 2.208338 -0.161338 0.277459 1.528141 -0.026593 1.543717 0.000381 42 H 8.324256 2.033268 8.453134 0.103079 1.190885 0.86695375E+01 0.85190288E+02 1.735103 1.632558 -0.780398 2.497165 0.999593 3.265398 8.590987 0.540679 1.152849 -0.741754 0.021928 -0.019264 -0.021108 0.036020 -0.012564 0.003458 0.007317 0.021457 0.030701 -0.023575 0.011397 0.012178 1.768778 1.853749 -0.296703 -0.348681 1.718807 0.349823 1.733777 0.000641 43 H 5.298531 4.366380 11.025999 0.108615 1.009523 0.74421621E+01 0.73098578E+02 1.767246 1.675191 -1.345397 2.237293 0.992997 3.926584 11.683329 0.440997 1.414036 -0.678732 -0.025468 0.015841 0.021752 0.037050 -0.007652 -0.000219 0.005207 0.005849 -0.003451 -0.009762 0.000005 0.009757 1.815555 2.034213 -0.375543 -0.297766 1.700862 0.240325 1.711590 -0.000086 44 H 4.886937 4.007986 8.784862 0.100468 1.179908 0.87067215E+01 0.86680441E+02 1.793571 1.687580 -0.964391 2.410210 0.998160 3.503940 9.649622 0.501573 1.226607 -0.721637 -0.030072 0.009020 -0.015969 0.035224 -0.007712 0.006131 0.005060 0.014156 0.033373 -0.017807 0.003633 0.014173 1.826554 2.251320 -0.411644 0.326320 1.628331 -0.125878 1.600012 0.000386 45 H 6.387752 2.833445 7.509290 0.099371 1.217495 0.89145823E+01 0.88218062E+02 1.764088 1.658372 -0.757626 2.509095 0.999644 3.283430 8.671291 0.535002 1.156896 -0.741043 -0.008259 -0.006985 -0.035608 0.037215 -0.014183 0.002783 0.004464 0.016501 0.030789 -0.022386 0.010991 0.011395 1.793238 1.461555 0.033775 0.168953 1.488873 0.214506 2.429287 0.000588 46 H 0.518007 7.765805 13.535677 0.116765 1.353866 0.10329961E+02 0.10774321E+03 2.014362 1.876271 -1.117984 2.356953 0.996153 3.588102 10.241543 0.459506 1.277979 -0.711542 0.033101 0.005721 0.034056 0.047835 0.015085 0.011780 0.001553 0.030745 0.009051 -0.023435 -0.002423 0.025858 2.085980 1.909488 -0.031233 0.522434 1.675968 -0.125406 2.672482 0.002321 47 H 8.088342 7.778224 9.687240 0.120339 1.087844 0.82364703E+01 0.80925565E+02 1.710013 1.652380 -0.954903 2.430956 0.998283 3.370795 9.243284 0.501478 1.243111 -0.718723 -0.017924 0.001082 -0.031374 0.036150 0.011289 0.009889 -0.006208 0.015734 0.017235 -0.020649 0.004790 0.015858 1.715239 1.665529 0.034602 0.258444 1.532404 -0.214245 1.947784 0.001653 48 H 7.402685 6.573522 11.505819 0.120481 1.129375 0.80783405E+01 0.79899918E+02 1.830198 1.689325 -1.075999 2.378162 0.996564 3.555674 10.156330 0.467462 1.324755 -0.699312 -0.037937 -0.022032 -0.005225 0.044180 0.012882 0.009164 -0.008839 0.024819 0.021173 -0.025691 0.007906 0.017785 1.916202 2.341216 0.625264 -0.034279 1.929617 -0.089053 1.477774 0.001650 49 H 1.264901 8.952765 11.715124 0.123116 1.101547 0.83275154E+01 0.81916215E+02 1.718920 1.657970 -0.886788 2.464595 0.998833 3.320923 9.065134 0.503017 1.237853 -0.720619 0.032004 0.017944 0.000309 0.036692 0.012641 0.009558 -0.006516 0.013985 0.012060 -0.020971 0.005508 0.015463 1.727518 1.888653 0.350338 -0.029458 1.730006 -0.157870 1.563896 0.001660 50 H 8.792069 6.444003 18.930203 0.114690 1.109518 0.82088906E+01 0.80582606E+02 1.731720 1.648051 -0.896233 2.451364 0.998892 3.379279 9.260769 0.502876 1.240761 -0.719102 0.033789 0.010424 -0.014711 0.038298 0.011766 -0.001302 0.001733 0.018909 -0.000002 -0.015388 0.000281 0.015107 1.760065 2.208338 0.161338 -0.277459 1.528141 -0.026593 1.543717 0.000381 51 H 8.324256 6.837882 1.419716 0.103079 1.190885 0.86695390E+01 0.85190310E+02 1.735104 1.632558 -0.780398 2.497166 0.999593 3.265398 8.590989 0.540679 1.152850 -0.741754 0.021928 0.019264 0.021108 0.036020 0.012563 -0.003458 0.007317 0.021457 0.030701 -0.023575 0.011397 0.012178 1.768778 1.853750 0.296703 0.348681 1.718808 0.349823 1.733778 0.000641 52 H 5.298531 4.504770 18.592551 0.108615 1.009523 0.74421630E+01 0.73098587E+02 1.767246 1.675190 -1.345397 2.237293 0.992997 3.926584 11.683328 0.440997 1.414036 -0.678732 -0.025468 -0.015841 -0.021752 0.037050 0.007652 0.000219 0.005207 0.005849 -0.003451 -0.009762 0.000005 0.009757 1.815555 2.034213 0.375543 0.297766 1.700862 0.240325 1.711590 -0.000086 53 H 4.886937 4.863164 1.087988 0.100468 1.179908 0.87067212E+01 0.86680452E+02 1.793573 1.687582 -0.964390 2.410210 0.998160 3.503940 9.649628 0.501572 1.226609 -0.721637 -0.030072 -0.009020 0.015969 0.035224 0.007713 -0.006131 0.005059 0.014156 0.033373 -0.017807 0.003633 0.014173 1.826556 2.251322 0.411644 -0.326321 1.628332 -0.125878 1.600013 0.000386 54 H 6.387752 6.037705 2.363560 0.099371 1.217496 0.89145920E+01 0.88218189E+02 1.764090 1.658374 -0.757626 2.509094 0.999644 3.283431 8.671298 0.535001 1.156897 -0.741043 -0.008259 0.006985 0.035608 0.037215 0.014183 -0.002783 0.004465 0.016501 0.030789 -0.022386 0.010991 0.011395 1.793240 1.461556 -0.033775 -0.168954 1.488875 0.214506 2.429289 0.000589 55 H 0.518007 1.105345 16.082873 0.116765 1.353866 0.10329965E+02 0.10774326E+03 2.014362 1.876271 -1.117985 2.356953 0.996153 3.588103 10.241545 0.459506 1.277979 -0.711543 0.033101 -0.005721 -0.034056 0.047835 -0.015085 -0.011780 0.001553 0.030745 0.009051 -0.023435 -0.002423 0.025858 2.085980 1.909488 0.031233 -0.522434 1.675968 -0.125406 2.672482 0.002321 56 H 8.088342 1.092926 0.185610 0.120339 1.087845 0.82364743E+01 0.80925606E+02 1.710012 1.652380 -0.954903 2.430956 0.998283 3.370796 9.243284 0.501478 1.243110 -0.718723 -0.017924 -0.001082 0.031374 0.036150 -0.011289 -0.009889 -0.006208 0.015734 0.017235 -0.020649 0.004790 0.015858 1.715238 1.665529 -0.034602 -0.258444 1.532403 -0.214245 1.947783 0.001653 57 H 7.402685 2.297628 18.112731 0.120481 1.129375 0.80783447E+01 0.79899969E+02 1.830198 1.689325 -1.076000 2.378162 0.996564 3.555675 10.156333 0.467462 1.324755 -0.699312 -0.037937 0.022032 0.005225 0.044180 -0.012882 -0.009164 -0.008839 0.024819 0.021173 -0.025691 0.007906 0.017785 1.916203 2.341216 -0.625264 0.034279 1.929618 -0.089053 1.477775 0.001650 58 H 1.264901 17.660685 17.903426 0.123116 1.101547 0.83275213E+01 0.81916296E+02 1.718922 1.657971 -0.886789 2.464595 0.998833 3.320924 9.065141 0.503016 1.237854 -0.720618 0.032004 -0.017944 -0.000309 0.036692 -0.012641 -0.009558 -0.006516 0.013985 0.012060 -0.020971 0.005508 0.015463 1.727520 1.888654 -0.350338 0.029458 1.730007 -0.157871 1.563897 0.001660 59 H 6.266281 15.315153 0.815497 0.114690 1.109518 0.82088919E+01 0.80582624E+02 1.731720 1.648051 -0.896233 2.451364 0.998892 3.379279 9.260770 0.502876 1.240761 -0.719102 -0.033789 0.010424 0.014711 0.038298 -0.011766 -0.001302 -0.001733 0.018909 -0.000002 -0.015388 0.000281 0.015107 1.760065 2.208338 -0.161338 -0.277459 1.528141 0.026593 1.543717 0.000381 60 H 6.734094 15.709032 18.325984 0.103079 1.190885 0.86695328E+01 0.85190228E+02 1.735102 1.632557 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0.157870 1.563896 0.001660 77 C 2.730581 14.114000 7.175785 0.683289 22.469833 0.23561478E+03 0.48669247E+04 7.601416 5.645061 -0.507193 1.903859 0.997999 22.442922 65.353606 0.584639 0.507185 -0.989248 -0.005923 -0.005915 -0.086924 0.087326 0.003412 -0.006778 -0.035754 -0.139103 -0.202359 -0.075539 -0.035074 0.110613 8.934980 11.150694 0.289663 1.091412 4.801015 1.309030 10.853231 0.002070 78 C 2.963483 14.320165 8.649406 -0.036339 34.240848 0.46194534E+03 0.10979611E+05 9.171111 7.182376 0.004860 2.008412 0.999248 27.671369 78.885362 0.615365 0.418771 -1.067223 0.012616 0.016180 0.053704 0.057490 0.005201 -0.002336 0.007180 0.032971 -0.022709 -0.018568 -0.002558 0.021126 10.417942 10.447732 -1.419649 1.221856 6.625463 2.486427 14.180629 0.001423 79 C 2.041912 15.008389 9.430349 -0.114771 29.927214 0.43732985E+03 0.10338411E+05 8.460231 7.081149 0.090618 2.005074 0.999579 29.528501 86.252138 0.602604 0.429962 -1.051474 0.022191 -0.008615 0.010640 0.026075 0.000088 0.013673 -0.012984 0.028294 -0.090416 -0.037362 0.004898 0.032465 9.028901 9.612913 -1.165973 0.254479 6.500559 2.519245 10.973230 0.000792 80 C 2.318986 15.232652 10.770687 -0.092494 28.007908 0.40939425E+03 0.94936906E+04 7.993322 6.773070 0.192473 2.039021 0.999785 28.781748 82.527921 0.628568 0.420204 -1.060413 0.026892 -0.005015 -0.024119 0.036470 -0.014179 -0.009172 0.020569 0.027136 0.020251 -0.030471 0.000065 0.030406 8.353750 8.965253 -1.393246 0.798475 6.327883 1.953247 9.768113 0.000645 81 C 4.123980 13.844849 9.234077 -0.113353 30.668993 0.46331279E+03 0.11170942E+05 8.765143 7.398795 -0.301731 1.879441 0.998303 30.416866 91.296913 0.573339 0.443077 -1.038082 -0.011043 0.030888 0.011921 0.034902 0.000555 -0.025448 0.005723 -0.021928 -0.049472 -0.036398 0.014848 0.021550 9.361042 10.425489 -1.709907 1.592270 6.454308 1.390651 11.203331 0.000642 82 C 4.372945 14.062015 10.575402 -0.087518 28.132959 0.40686336E+03 0.94509863E+04 8.084115 6.791655 0.030741 1.989676 0.999565 28.974236 84.035770 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0.25047813E+03 0.50602578E+04 6.582519 5.129497 -0.108559 2.081627 0.998973 20.661129 52.638708 0.769648 0.393923 -1.094045 -0.032979 -0.037648 -0.060529 0.078541 0.049270 0.009113 0.030175 0.033049 0.084159 -0.069979 0.010260 0.059719 7.663000 6.936808 2.109119 0.235165 6.774214 3.136551 9.277977 0.129424 176 N 3.926716 1.845554 12.659166 0.352677 22.001301 0.25047813E+03 0.50602577E+04 6.582519 5.129497 -0.108559 2.081627 0.998973 20.661129 52.638708 0.769648 0.393923 -1.094045 -0.032979 0.037648 0.060529 0.078541 -0.049270 -0.009113 0.030175 0.033049 0.084159 -0.069979 0.010260 0.059719 7.663000 6.936807 -2.109119 -0.235166 6.774214 3.136551 9.277978 0.129424 177 N 8.946166 7.025596 12.659166 0.352677 22.001304 0.25047817E+03 0.50602587E+04 6.582519 5.129497 -0.108560 2.081627 0.998973 20.661131 52.638715 0.769648 0.393923 -1.094045 -0.032979 -0.037648 0.060529 0.078541 0.049270 -0.009113 -0.030175 0.033049 0.084159 -0.069979 0.010260 0.059719 7.663000 6.936808 2.109120 -0.235166 6.774215 -3.136551 9.277979 0.129424 178 N 8.946166 1.845554 16.959384 0.352677 22.001302 0.25047815E+03 0.50602582E+04 6.582519 5.129497 -0.108560 2.081627 0.998973 20.661130 52.638710 0.769648 0.393923 -1.094045 -0.032979 0.037648 -0.060529 0.078541 -0.049270 0.009113 -0.030175 0.033049 0.084159 -0.069979 0.010260 0.059719 7.663000 6.936808 -2.109119 0.235165 6.774214 -3.136551 9.277977 0.129424 179 N 6.112184 10.716704 2.786316 0.352677 22.001302 0.25047815E+03 0.50602582E+04 6.582519 5.129497 -0.108560 2.081627 0.998973 20.661130 52.638710 0.769648 0.393923 -1.094045 0.032979 0.037648 0.060529 0.078541 0.049270 0.009113 0.030175 0.033049 0.084159 -0.069980 0.010260 0.059719 7.663000 6.936807 2.109119 0.235166 6.774214 3.136551 9.277978 0.129424 180 N 6.112184 15.896746 7.086534 0.352677 22.001302 0.25047815E+03 0.50602582E+04 6.582519 5.129497 -0.108560 2.081627 0.998973 20.661130 52.638712 0.769648 0.393923 -1.094045 0.032979 -0.037648 -0.060529 0.078541 -0.049270 -0.009113 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30.985588 83.849079 0.654170 0.362530 -1.138578 0.044111 -0.086850 0.106546 0.144363 0.050690 -0.096532 -0.114088 -0.103359 0.227330 -0.134022 -0.068672 0.202694 13.296493 8.953711 2.449630 -3.726600 13.075738 -7.884982 17.860030 0.049910 184 O 3.746016 12.769666 3.384610 -0.735754 54.747111 0.82401888E+03 0.22131359E+05 11.582558 9.057035 -0.121907 1.951656 0.996264 31.980354 90.053113 0.610898 0.373307 -1.123298 -0.071257 -0.026916 -0.080748 0.111006 0.006455 0.019181 -0.028652 -0.058543 -0.192086 -0.075446 0.007840 0.067606 13.703472 18.316752 1.108821 6.500597 7.993744 2.342294 14.799920 0.000283 185 O 1.570184 12.389271 3.157337 -0.672806 44.952164 0.64807990E+03 0.16391037E+05 10.189988 7.991327 0.136320 2.061402 0.995686 30.037512 82.069346 0.655372 0.369522 -1.126205 0.061519 -0.028638 -0.045680 0.081801 -0.018721 -0.004604 -0.028887 -0.033146 -0.172107 -0.066058 0.007022 0.059036 12.169356 17.913907 -1.186678 -5.736177 6.995572 0.337142 11.598590 0.001190 186 O 1.497302 15.176763 3.845870 -0.678158 48.950377 0.72224986E+03 0.18653440E+05 10.675770 8.356032 0.389917 2.113994 0.998852 30.985588 83.849083 0.654170 0.362530 -1.138578 0.044111 0.086850 -0.106546 0.144363 -0.050690 0.096532 -0.114088 -0.103358 0.227330 -0.134021 -0.068672 0.202694 13.296495 8.953712 -2.449630 3.726601 13.075740 -7.884983 17.860033 0.049910 187 O 1.273434 3.898516 16.361090 -0.735754 54.747107 0.82401881E+03 0.22131357E+05 11.582557 9.057034 -0.121907 1.951656 0.996264 31.980353 90.053109 0.610898 0.373307 -1.123298 0.071257 -0.026916 0.080748 0.111006 -0.006455 0.019181 0.028652 -0.058543 -0.192086 -0.075446 0.007840 0.067606 13.703471 18.316751 -1.108821 6.500597 7.993744 -2.342294 14.799919 0.000283 188 O 3.449266 3.518121 16.588363 -0.672806 44.952164 0.64807989E+03 0.16391037E+05 10.189988 7.991327 0.136320 2.061402 0.995686 30.037512 82.069346 0.655372 0.369522 -1.126205 -0.061520 -0.028638 0.045680 0.081801 0.018721 -0.004604 0.028887 -0.033145 -0.172106 -0.066058 0.007022 0.059036 12.169356 17.913908 1.186678 -5.736177 6.995572 -0.337142 11.598590 0.001190 189 O 3.522148 6.305613 15.899830 -0.678158 48.950364 0.72224966E+03 0.18653433E+05 10.675768 8.356031 0.389918 2.113994 0.998852 30.985586 83.849071 0.654170 0.362530 -1.138578 -0.044111 0.086850 0.106546 0.144363 0.050690 0.096532 0.114088 -0.103358 0.227330 -0.134022 -0.068672 0.202694 13.296492 8.953711 2.449630 3.726600 13.075737 7.884981 17.860028 0.049910 190 O 1.273434 4.972634 13.257460 -0.735754 54.747106 0.82401880E+03 0.22131356E+05 11.582557 9.057034 -0.121907 1.951656 0.996264 31.980353 90.053107 0.610898 0.373307 -1.123298 0.071257 0.026916 -0.080748 0.111006 0.006455 -0.019181 0.028652 -0.058543 -0.192086 -0.075446 0.007840 0.067606 13.703471 18.316750 1.108820 -6.500597 7.993743 -2.342293 14.799918 0.000283 191 O 3.449266 5.353029 13.030187 -0.672806 44.952163 0.64807989E+03 0.16391037E+05 10.189988 7.991327 0.136320 2.061402 0.995686 30.037512 82.069346 0.655372 0.369522 -1.126205 -0.061519 0.028638 -0.045680 0.081801 -0.018721 0.004604 0.028887 -0.033145 -0.172107 -0.066059 0.007022 0.059036 12.169356 17.913908 -1.186678 5.736177 6.995572 -0.337142 11.598590 0.001190 192 O 3.522148 2.565537 13.718720 -0.678158 48.950366 0.72224966E+03 0.18653433E+05 10.675768 8.356031 0.389918 2.113994 0.998852 30.985585 83.849070 0.654170 0.362530 -1.138578 -0.044111 -0.086850 -0.106546 0.144363 -0.050690 -0.096532 0.114088 -0.103359 0.227330 -0.134022 -0.068672 0.202694 13.296493 8.953711 -2.449629 -3.726600 13.075738 7.884982 17.860030 0.049910 193 O 6.292884 3.898516 13.257460 -0.735754 54.747104 0.82401877E+03 0.22131355E+05 11.582557 9.057034 -0.121907 1.951656 0.996264 31.980352 90.053105 0.610898 0.373307 -1.123298 0.071257 -0.026916 -0.080748 0.111006 -0.006455 -0.019181 -0.028652 -0.058543 -0.192086 -0.075446 0.007840 0.067606 13.703471 18.316751 -1.108821 -6.500597 7.993743 2.342294 14.799919 0.000283 194 O 8.468716 3.518121 13.030187 -0.672806 44.952158 0.64807981E+03 0.16391034E+05 10.189987 7.991327 0.136320 2.061402 0.995686 30.037511 82.069340 0.655372 0.369522 -1.126205 -0.061519 -0.028638 -0.045680 0.081801 0.018721 0.004604 -0.028887 -0.033146 -0.172107 -0.066059 0.007022 0.059036 12.169355 17.913905 1.186677 5.736176 6.995571 0.337142 11.598588 0.001190 195 O 8.541598 6.305613 13.718720 -0.678158 48.950375 0.72224982E+03 0.18653438E+05 10.675770 8.356032 0.389917 2.113994 0.998852 30.985587 83.849079 0.654170 0.362530 -1.138578 -0.044111 0.086850 -0.106546 0.144363 0.050690 -0.096532 -0.114088 -0.103359 0.227330 -0.134022 -0.068672 0.202694 13.296495 8.953712 2.449630 -3.726601 13.075740 -7.884983 17.860033 0.049910 196 O 6.292884 4.972634 16.361090 -0.735754 54.747107 0.82401882E+03 0.22131357E+05 11.582557 9.057034 -0.121907 1.951656 0.996264 31.980353 90.053108 0.610898 0.373307 -1.123298 0.071257 0.026916 0.080748 0.111006 0.006455 0.019181 -0.028652 -0.058543 -0.192086 -0.075446 0.007840 0.067606 13.703471 18.316752 1.108821 6.500597 7.993744 2.342294 14.799919 0.000283 197 O 8.468716 5.353029 16.588363 -0.672806 44.952162 0.64807986E+03 0.16391036E+05 10.189987 7.991327 0.136320 2.061402 0.995686 30.037511 82.069343 0.655372 0.369522 -1.126205 -0.061519 0.028638 0.045680 0.081801 -0.018721 -0.004604 -0.028887 -0.033146 -0.172107 -0.066059 0.007022 0.059036 12.169356 17.913907 -1.186678 -5.736177 6.995571 0.337142 11.598590 0.001190 198 O 8.541598 2.565537 15.899830 -0.678158 48.950367 0.72224969E+03 0.18653434E+05 10.675769 8.356031 0.389918 2.113994 0.998852 30.985586 83.849073 0.654170 0.362530 -1.138578 -0.044111 -0.086850 0.106546 0.144363 -0.050690 0.096532 -0.114088 -0.103359 0.227330 -0.134022 -0.068672 0.202694 13.296493 8.953711 -2.449630 3.726600 13.075738 -7.884982 17.860030 0.049910 199 O 8.765466 13.843784 3.384610 -0.735754 54.747105 0.82401878E+03 0.22131356E+05 11.582557 9.057034 -0.121907 1.951656 0.996264 31.980352 90.053106 0.610898 0.373307 -1.123298 -0.071257 0.026916 -0.080748 0.111006 -0.006455 0.019181 0.028652 -0.058543 -0.192086 -0.075446 0.007840 0.067606 13.703471 18.316751 -1.108821 6.500597 7.993743 -2.342294 14.799919 0.000283 200 O 6.589634 14.224179 3.157337 -0.672806 44.952160 0.64807985E+03 0.16391035E+05 10.189987 7.991327 0.136320 2.061402 0.995686 30.037511 82.069342 0.655372 0.369522 -1.126205 0.061520 0.028638 -0.045680 0.081801 0.018721 -0.004604 0.028887 -0.033146 -0.172107 -0.066059 0.007022 0.059036 12.169356 17.913907 1.186677 -5.736176 6.995571 -0.337142 11.598589 0.001190 201 O 6.516752 11.436687 3.845870 -0.678158 48.950365 0.72224965E+03 0.18653432E+05 10.675768 8.356031 0.389918 2.113994 0.998852 30.985586 83.849071 0.654170 0.362530 -1.138578 0.044111 -0.086850 -0.106546 0.144363 0.050690 0.096532 0.114088 -0.103359 0.227330 -0.134022 -0.068672 0.202694 13.296492 8.953711 2.449629 3.726600 13.075737 7.884981 17.860029 0.049910 202 O 8.765466 12.769666 6.488240 -0.735754 54.747109 0.82401886E+03 0.22131358E+05 11.582558 9.057034 -0.121907 1.951656 0.996264 31.980354 90.053111 0.610898 0.373307 -1.123298 -0.071257 -0.026916 0.080748 0.111006 0.006455 -0.019181 0.028652 -0.058543 -0.192086 -0.075446 0.007840 0.067606 13.703471 18.316751 1.108821 -6.500597 7.993744 -2.342294 14.799919 0.000283 203 O 6.589634 12.389271 6.715513 -0.672806 44.952159 0.64807982E+03 0.16391034E+05 10.189987 7.991327 0.136320 2.061402 0.995686 30.037511 82.069341 0.655372 0.369522 -1.126205 0.061519 -0.028638 0.045680 0.081801 -0.018721 0.004604 0.028887 -0.033146 -0.172107 -0.066059 0.007022 0.059036 12.169355 17.913906 -1.186678 5.736176 6.995571 -0.337142 11.598589 0.001190 204 O 6.516752 15.176763 6.026980 -0.678158 48.950369 0.72224972E+03 0.18653435E+05 10.675769 8.356031 0.389918 2.113994 0.998852 30.985586 83.849074 0.654170 0.362530 -1.138578 0.044111 0.086850 0.106546 0.144363 -0.050690 -0.096532 0.114088 -0.103359 0.227330 -0.134022 -0.068672 0.202694 13.296493 8.953712 -2.449630 -3.726601 13.075738 7.884982 17.860030 0.049910 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.687364 The total net atomic charge of the unit cell is 0.000020 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= 145856 The rms potential error without charges in kcal/mol is= 2.40304 The rms potential error with partial charges in kcal/mol is= 0.77034 The RRMSE value at monopole order= 0.32057 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.76531 The RRMSE value at monopole order with cloud penetration is= 0.31848 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.37203 The RRMSE value at dipole order= 0.15482 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.36596 The RRMSE value at dipole order with cloud penetration= 0.15229 ****************************************************** 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.