228 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.373300 0.000000 0.000000 }, { 5.186655 13.208990 0.000000 }, { 5.186635 5.417103 33.383135 }] Mn 12.779897 15.460742 27.972730 1.108416 Mn 9.579008 17.064540 28.551260 1.060408 Mn 15.981201 13.853900 27.320090 1.065145 Mn 13.153341 6.147696 11.281163 1.108663 Mn 5.980930 7.751494 11.859693 1.060714 Mn 9.952037 4.540854 10.628523 1.067707 H 12.431365 11.219790 3.915842 0.097628 H 11.900251 11.666882 5.327948 0.093993 H 9.496759 11.128242 2.757447 0.093415 H 9.505058 12.568127 2.123167 0.093268 H 6.812144 0.763501 4.232982 0.086903 H 12.300663 13.350261 2.824213 0.097409 H 9.036185 13.502043 4.313101 0.089963 H 9.098423 12.094126 5.014147 0.093452 H 12.673061 10.009084 6.499696 0.128684 H 12.586961 8.544033 8.305724 0.122766 H 9.133690 7.075441 6.980414 0.109812 H 9.211491 8.488606 5.147679 0.132330 H 8.728098 10.967460 0.537468 0.128905 H 13.553743 15.577283 31.754038 0.117191 H 17.495598 15.713886 31.032962 0.116632 H 17.859700 16.411769 33.192851 0.130479 H 5.982279 1.770472 7.581310 0.133175 H 4.865074 3.134668 9.093566 0.119015 H 11.725975 1.905033 7.604678 0.115113 H 7.648236 13.774553 6.065716 0.124232 H 3.489579 3.813136 1.048230 0.093975 H 3.649327 2.413450 1.759291 0.091254 H 6.318378 4.367982 0.470702 0.095311 H 6.777915 5.043864 1.819381 0.099104 H 4.269650 3.507469 3.885797 0.092686 H 4.046625 4.898755 3.188089 0.093538 H 6.929364 2.859057 3.064572 0.088003 H 6.736421 2.269175 1.619082 0.086344 H 7.250923 7.651493 33.306354 0.122998 H 6.145129 6.391010 31.700625 0.111527 H 9.638857 5.287780 30.111588 0.116005 H 10.737389 6.619971 31.613829 0.129744 H 12.197951 11.588448 32.748855 0.128939 H 12.191729 13.062983 30.936151 0.122246 H 8.589081 14.366983 32.061163 0.108175 H 3.366138 7.406562 0.400598 0.132212 H 3.526921 5.177564 5.524909 0.129013 H 3.377545 5.993720 7.664768 0.116734 H 7.390974 5.950790 7.961878 0.116376 H 7.547612 5.268320 5.758591 0.135128 H 8.315230 7.323846 20.607409 0.097170 H 8.846342 7.770938 22.019516 0.092842 H 11.249837 7.232299 19.449014 0.092520 H 11.241539 8.672184 18.814735 0.094233 H 8.747797 10.076547 20.924549 0.087163 H 8.445934 9.454318 19.515781 0.097357 H 11.710411 9.606099 21.004669 0.089743 H 11.648171 8.198183 21.705714 0.093299 H 8.073530 6.113141 23.191264 0.127849 H 8.159627 4.648089 24.997291 0.121635 H 16.799553 16.388487 23.671981 0.109857 H 11.535100 4.592663 21.839247 0.131788 H 12.018499 7.071517 17.229036 0.129094 H 12.379491 6.264237 15.062471 0.117009 H 8.437637 6.400840 14.341395 0.115305 H 8.073534 7.098723 16.501284 0.130573 H 9.577660 11.083518 24.272877 0.132792 H 10.694864 12.447715 25.785133 0.117476 H 14.207264 11.218079 24.296246 0.115518 H 13.098358 9.878609 22.757283 0.122863 H 12.070368 13.126183 17.739798 0.094328 H 11.910618 11.726496 18.450859 0.091209 H 9.241569 13.681029 17.162270 0.094760 H 8.782032 14.356911 18.510948 0.099586 H 11.290294 12.820515 20.577364 0.093000 H 11.513321 14.211802 19.879657 0.093683 H 8.630580 12.172104 19.756139 0.086807 H 8.823524 11.582222 18.310650 0.087725 H 13.495659 11.547436 16.614786 0.124644 H 14.601453 10.286953 15.009057 0.110302 H 11.107726 9.183724 13.420020 0.117172 H 10.009194 10.515914 14.922261 0.129948 H 8.548634 15.484392 16.057288 0.127062 H 3.368205 3.749937 14.244584 0.122015 H 6.970852 5.053936 15.369595 0.108629 H 7.007157 3.510618 17.092165 0.133626 H 12.033022 14.490611 22.216476 0.127244 H 12.182397 15.306766 24.356335 0.115838 H 18.542267 15.263836 24.653445 0.113575 H 8.012331 14.581366 22.450158 0.136051 C 10.734294 12.428973 3.771960 0.081406 C 11.632621 11.368082 4.446300 -0.074165 C 10.058992 11.884335 2.528772 -0.074123 C 11.605651 13.624302 3.427113 -0.094146 C 9.624350 12.861128 4.738736 -0.076348 C 10.941758 9.406760 5.662114 0.277587 C 11.957303 9.421766 6.593837 -0.250144 C 11.899212 8.544520 7.681126 -0.063824 C 10.840097 7.686455 7.837359 -0.059358 C 9.845298 7.668276 6.885272 -0.088759 C 9.883681 8.515924 5.788969 -0.236881 C 10.742587 6.755215 9.031473 0.609663 C 10.729108 11.049928 0.376562 0.281385 C 9.444894 10.816089 -0.036388 -0.251867 C 14.418877 15.761945 32.038128 -0.061123 C 15.474879 15.569893 31.174507 -0.060503 C 16.776728 15.829980 31.610824 -0.088095 C 16.991455 16.259050 32.896409 -0.222753 C 15.270525 15.065914 29.779759 0.593701 C 9.506094 14.230006 6.694988 0.278264 C 5.051794 1.798285 7.586651 -0.223144 C 4.381679 2.619604 8.487662 -0.076848 C 2.998918 2.673107 8.489331 -0.061652 C 2.282123 1.886626 7.592994 -0.080950 C 2.942902 1.072230 6.679298 -0.255584 C 2.273824 3.584467 9.458444 0.618672 C 5.263413 3.659142 2.104139 0.085410 C 4.119238 3.106232 1.269894 -0.073168 C 6.010291 4.725079 1.317632 -0.076724 C 4.703254 4.211761 3.381044 -0.073353 C 6.272734 2.543316 2.425285 -0.086192 C 9.115005 7.260649 32.615323 0.281411 C 7.730169 7.192946 32.656384 -0.259757 C 7.074577 6.418285 31.696953 -0.082732 C 7.756103 5.699406 30.747536 -0.064672 C 9.153386 5.775480 30.738523 -0.070270 C 9.810016 6.559421 31.646878 -0.224200 C 7.038271 4.821893 29.753387 0.621004 C 5.192876 6.646281 0.024704 0.284876 C 11.460410 12.134781 32.592622 -0.252708 C 11.463523 13.030980 31.514681 -0.063049 C 10.372252 13.876957 31.308373 -0.062953 C 9.313138 13.793171 32.176669 -0.087367 C 9.290315 12.881066 33.220893 -0.228360 C 10.335946 14.807473 30.151314 0.608733 C 5.556976 5.166519 5.425093 0.278261 C 4.299732 5.360541 6.008630 -0.236908 C 4.213633 5.826052 7.296552 -0.060757 C 5.352621 6.050989 8.060024 -0.059237 C 6.617126 5.818638 7.464135 -0.086879 C 6.714636 5.396268 6.149841 -0.229082 C 5.286231 6.528616 9.451099 0.591875 C 10.012302 8.533030 20.463528 0.082242 C 9.113973 7.472138 21.137867 -0.070553 C 10.687604 7.988391 19.220340 -0.074341 C 9.140945 9.728358 20.118680 -0.095751 C 11.122245 8.965184 21.430304 -0.075647 C 9.804834 5.510816 22.353681 0.277139 C 8.789287 5.525823 23.285404 -0.249873 C 8.847377 4.648577 24.372693 -0.062584 C 15.093145 16.999502 24.528926 -0.061291 C 16.087945 16.981323 23.576839 -0.087805 C 10.862910 4.619981 22.480537 -0.235637 C 15.190653 16.068262 25.723041 0.608119 C 10.017490 7.153984 17.068129 0.282721 C 11.301704 6.920145 16.655180 -0.251860 C 11.514358 6.448899 15.346561 -0.061563 C 10.458356 6.256847 14.482939 -0.060301 C 9.156507 6.516933 14.919257 -0.085771 C 8.941779 6.946004 16.204841 -0.223763 C 10.662711 5.752867 13.088192 0.592404 C 11.240500 10.334062 23.386555 0.279478 C 10.508145 11.111331 24.278219 -0.224704 C 11.178260 11.932650 25.179230 -0.071892 C 12.561021 11.986154 25.180899 -0.064394 C 13.277816 11.199672 24.284562 -0.081839 C 12.617037 10.385277 23.370865 -0.254317 C 13.286114 12.897513 26.150011 0.619381 C 10.296533 12.972189 18.795706 0.086564 C 11.440708 12.419279 17.961462 -0.075179 C 9.549656 14.038126 18.009200 -0.076372 C 10.856691 13.524808 20.072611 -0.073494 C 9.287210 11.856362 19.116852 -0.086301 C 11.631577 11.156593 15.923755 0.282345 C 13.016413 11.088889 15.964817 -0.263129 C 13.672006 10.314228 15.005385 -0.078707 C 12.990480 9.595349 14.055969 -0.065847 C 11.593197 9.671424 14.046956 -0.071155 C 10.936567 10.455364 14.955311 -0.224642 C 13.708313 8.717837 13.061819 0.619854 C 5.180419 2.750338 16.716271 0.285544 C 4.099521 2.821735 15.901055 -0.249649 C 4.096410 3.717934 14.823113 -0.063715 C 5.187682 4.563910 14.616806 -0.062763 C 6.246795 4.480124 15.485101 -0.088490 C 6.269615 3.568019 16.529325 -0.229989 C 5.223989 5.494427 13.459746 0.611838 C 10.002967 14.479565 22.116661 0.280218 C 11.260211 14.673588 22.700198 -0.236664 C 11.346309 15.139098 23.988119 -0.057954 C 10.207320 15.364036 24.751592 -0.062207 C 8.942815 15.131684 24.155703 -0.081211 C 8.845307 14.709315 22.841409 -0.232397 C 10.273709 15.841662 26.142667 0.594750 O 5.555939 1.454805 2.964422 -0.201989 O 10.882631 10.181340 4.540440 -0.198148 O 11.093211 11.478141 1.619416 -0.201109 O 10.265420 13.447849 5.862746 -0.201665 O 11.629504 6.823948 9.908448 -0.582273 O 9.760236 5.982442 9.079211 -0.564738 O 14.157470 14.607871 29.427567 -0.595043 O 16.278811 15.107653 28.999929 -0.573549 O 11.382619 3.529050 9.460447 -0.608480 O 2.970910 4.322736 10.176515 -0.555703 O 4.707404 2.570543 0.077783 -0.200152 O 5.063209 5.800649 1.103313 -0.216457 O 5.781040 4.758806 4.129494 -0.202920 O 12.941721 17.304150 29.026636 -0.560974 O 5.785176 4.904803 29.723008 -0.597491 O 11.245685 14.738915 29.291698 -0.577817 O 9.374342 15.628158 30.100905 -0.568425 O 4.230229 7.043590 9.909116 -0.602491 O 6.342233 6.478853 10.166834 -0.574005 O 10.004005 10.767852 19.655990 -0.201678 O 9.863963 6.285397 21.232008 -0.199166 O 9.653386 7.582197 18.310983 -0.201411 O 10.481174 9.551905 22.554314 -0.203319 O 14.303736 16.136995 26.600016 -0.580879 O 16.173005 15.295489 25.770779 -0.563690 O 11.775766 5.294824 12.736000 -0.593892 O 9.654426 5.794606 12.308362 -0.573256 O 14.550619 12.842096 26.152014 -0.607636 O 12.589028 13.635782 26.868082 -0.556253 O 10.852542 11.883589 16.769350 -0.198971 O 10.496739 15.113696 17.794880 -0.217081 O 9.778905 14.071853 20.821061 -0.204316 O 12.991518 7.991104 12.335068 -0.561233 O 14.961407 8.800747 13.031441 -0.596465 O 4.314251 5.425869 12.600130 -0.579975 O 6.185594 6.315111 13.409338 -0.569429 O 11.329711 16.356637 26.600683 -0.602224 O 9.217707 15.791900 26.858401 -0.576174 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 Mn 12.779897 15.460742 27.972730 1.108416 137.268201 0.24910324E+04 0.86004123E+05 22.894250 17.382938 0.019356 1.807363 0.999796 52.860072 155.314023 0.390003 0.454881 -1.096677 -0.001958 0.005061 0.000021 0.005427 0.113976 0.042723 -0.058310 -0.100924 0.086179 -0.163139 0.043882 0.119257 30.117436 29.051186 1.434113 -1.538394 21.766055 6.062269 39.535067 4.675956 2 Mn 9.579008 17.064540 28.551260 1.060408 136.969566 0.35269543E+04 0.13074975E+06 21.074121 18.959398 0.042621 1.826872 0.999882 52.012493 150.401753 0.432299 0.382191 -1.163689 -0.094041 0.031528 0.045780 0.109241 -0.080040 -0.055168 0.049382 0.138401 -0.200933 -0.103210 -0.058179 0.161389 23.532358 22.647360 1.682262 3.992140 19.494935 2.493175 28.454779 4.788752 3 Mn 15.981201 13.853900 27.320090 1.065145 137.858986 0.35293830E+04 0.13089409E+06 21.188693 18.994969 -0.010364 1.812830 0.999875 51.957583 150.393405 0.430799 0.383363 -1.162517 0.099605 -0.029475 -0.051081 0.115755 -0.074422 -0.056757 0.055777 0.144785 -0.210745 -0.111928 -0.050887 0.162814 23.712993 23.273391 1.624608 5.033451 19.429650 2.459129 28.435939 4.796841 4 Mn 13.153341 6.147696 11.281163 1.108663 137.321947 0.24917043E+04 0.86038645E+05 22.903877 17.387895 0.017974 1.806595 0.999764 52.901692 155.479170 0.389834 0.455018 -1.096524 0.002220 0.004792 -0.000483 0.005304 -0.115037 -0.042264 -0.058736 -0.100059 0.085746 -0.163764 0.043524 0.120240 30.132386 29.068788 -1.438192 1.546757 21.771179 6.059630 39.557192 4.677596 5 Mn 5.980930 7.751494 11.859693 1.060714 137.038371 0.35298618E+04 0.13088948E+06 21.086495 18.972199 0.035277 1.824933 0.999874 52.009596 150.430462 0.431967 0.382392 -1.163492 0.093678 0.031307 0.045468 0.108734 0.080183 0.055227 0.049362 0.138543 -0.199859 -0.103062 -0.058364 0.161426 23.544583 22.665338 -1.679973 -3.990269 19.503332 2.493221 28.465078 4.794491 6 Mn 9.952037 4.540854 10.628523 1.067707 137.398196 0.35141427E+04 0.13017689E+06 21.132666 18.945586 -0.003756 1.815116 0.999875 51.899327 150.095497 0.431682 0.383026 -1.162871 -0.099436 -0.030073 -0.051787 0.116077 0.074238 0.057499 0.055514 0.145269 -0.211664 -0.111920 -0.051343 0.163263 23.649185 23.204222 -1.621728 -5.020030 19.380454 2.452286 28.362877 4.810347 7 H 12.431365 11.219790 3.915842 0.097628 1.305200 0.10309004E+02 0.10575092E+03 1.855807 1.785214 -0.785128 2.493371 0.999004 3.414636 9.169743 0.515043 1.159298 -0.740945 0.027031 -0.008364 -0.021222 0.035369 -0.000973 -0.008256 0.003173 -0.006639 -0.033271 -0.015288 0.004970 0.010318 1.892469 2.060016 -0.153202 -0.431175 1.677566 -0.022064 1.939824 0.000044 8 H 11.900251 11.666882 5.327948 0.093993 1.338222 0.10875864E+02 0.11377176E+03 1.906851 1.844309 -1.198481 2.289093 0.995379 3.725143 10.308586 0.499230 1.172830 -0.734234 0.007778 0.010013 0.031432 0.033893 0.011440 0.004989 -0.001582 0.002865 0.006278 -0.013862 0.002516 0.011346 1.946401 1.579580 -0.067933 0.183755 1.954768 0.012806 2.304855 0.000033 9 H 9.496759 11.128242 2.757447 0.093415 1.331231 0.10804845E+02 0.11278214E+03 1.906524 1.845363 -1.061828 2.355685 0.996606 3.641526 10.048211 0.496487 1.181887 -0.733225 -0.018817 -0.028539 0.007930 0.035092 0.005440 -0.011040 0.008014 -0.000130 -0.029096 -0.019473 0.008374 0.011099 1.946730 1.673470 0.337725 -0.069373 2.200534 -0.167476 1.966186 0.000041 10 H 9.505058 12.568127 2.123167 0.093268 1.269053 0.10331772E+02 0.10775355E+03 1.917528 1.860704 -1.104734 2.338169 0.995884 3.761352 10.731309 0.467346 1.256640 -0.714632 -0.017786 0.025925 -0.015234 0.034936 -0.008101 -0.006778 -0.006780 0.011962 0.012548 -0.016288 0.005409 0.010879 1.954154 1.664032 -0.312165 0.229283 2.222008 -0.170260 1.976423 0.000037 11 H 6.812144 0.763501 4.232982 0.086903 1.318422 0.10786312E+02 0.11229952E+03 1.876274 1.830766 -1.012088 2.371603 0.997791 3.626010 9.922854 0.504867 1.165263 -0.737404 0.005628 0.017942 0.027846 0.033600 -0.004114 0.009259 0.006222 -0.018927 -0.009560 -0.016885 0.003470 0.013414 1.900043 1.631153 0.102219 0.223778 1.852794 0.193427 2.216183 0.000020 12 H 12.300663 13.350261 2.824213 0.097409 1.302432 0.10468427E+02 0.10806485E+03 1.859657 1.804280 -1.007056 2.387137 0.997358 3.520333 9.559989 0.508798 1.166158 -0.738034 0.023247 -0.012090 -0.018448 0.032046 -0.008170 -0.003467 -0.009601 0.010272 0.002649 -0.016108 0.006235 0.009873 1.888215 1.899568 -0.196054 -0.387862 1.855417 0.175633 1.909659 0.000014 13 H 9.036185 13.502043 4.313101 0.089963 1.353627 0.11230523E+02 0.11880970E+03 1.946055 1.894712 -1.220815 2.277044 0.995164 3.806436 10.704812 0.482988 1.198720 -0.727892 -0.019591 0.022266 -0.016414 0.033897 -0.005370 0.013711 0.005821 -0.000088 -0.000347 -0.017350 0.003683 0.013668 1.976424 1.778366 -0.352500 0.039905 2.147987 -0.186725 2.002920 0.000025 14 H 9.098423 12.094126 5.014147 0.093452 1.312609 0.10560754E+02 0.10991185E+03 1.922285 1.853397 -0.863200 2.455857 0.998076 3.561297 9.902064 0.482484 1.219757 -0.725444 -0.016065 -0.029021 0.013016 0.035633 0.009287 0.003666 -0.004199 0.000040 0.022659 -0.014468 0.005474 0.008995 1.966704 1.704703 0.278641 -0.198522 2.464258 -0.173699 1.731151 0.000046 15 H 12.673061 10.009084 6.499696 0.128684 1.059969 0.76815049E+01 0.73171800E+02 1.595447 1.527077 -0.879740 2.465411 0.999234 3.140376 8.112720 0.564809 1.138432 -0.744707 0.030408 0.018252 0.001389 0.035492 0.013076 0.009503 -0.008265 0.014004 0.003637 -0.021788 0.006028 0.015760 1.613157 1.688771 0.297938 -0.027723 1.743998 -0.239249 1.406703 0.000076 16 H 12.586961 8.544033 8.305724 0.122766 1.090146 0.77614603E+01 0.75150828E+02 1.712478 1.600923 -0.992309 2.418931 0.998070 3.331086 9.074307 0.510842 1.238309 -0.719261 0.031851 0.000881 0.028837 0.042974 0.010502 0.009297 -0.001987 0.012581 0.001245 -0.015319 -0.000364 0.015683 1.773276 1.909958 -0.110857 0.488871 1.486697 -0.184560 1.923174 -0.000256 17 H 9.133690 7.075441 6.980414 0.109812 1.046169 0.70997169E+01 0.68005788E+02 1.726776 1.570867 -1.162663 2.327676 0.995230 3.609843 10.154844 0.490605 1.303374 -0.701999 -0.029850 -0.024778 0.003865 0.038986 0.010433 0.005333 -0.002302 0.003061 -0.007129 -0.012213 -0.000000 0.012213 1.836512 2.196852 0.636835 -0.055965 1.844192 -0.184700 1.468492 0.000188 18 H 9.211491 8.488606 5.147679 0.132330 1.156899 0.84700296E+01 0.83076990E+02 1.730143 1.635600 -0.931160 2.447934 0.998702 3.231563 8.605369 0.527242 1.184405 -0.733835 -0.026647 -0.004223 -0.022787 0.035315 0.010004 0.010224 -0.006691 0.011690 0.005560 -0.018621 0.004203 0.014417 1.758348 1.878902 0.109785 0.431023 1.531254 -0.100451 1.864887 0.000031 19 H 8.728098 10.967460 0.537468 0.128905 1.098692 0.82242534E+01 0.80338712E+02 1.689437 1.624992 -0.919451 2.446016 0.999014 3.271675 8.788470 0.520763 1.204030 -0.728425 -0.031272 0.004285 0.016081 0.035425 0.001802 -0.003608 0.007165 0.036636 0.008318 -0.021989 0.004191 0.017798 1.705938 1.791756 -0.044890 -0.283957 1.404875 0.191697 1.921183 -0.000052 20 H 13.553743 15.577283 31.754038 0.117191 1.017374 0.72728701E+01 0.70226896E+02 1.718560 1.613499 -0.970171 2.427132 0.997471 3.511084 9.982423 0.472548 1.342341 -0.695443 -0.038931 -0.006839 -0.013645 0.041816 0.000033 0.000982 0.006100 0.028760 0.002030 -0.016845 0.002723 0.014122 1.782269 2.245700 0.270112 0.333166 1.474706 0.123267 1.626401 -0.000237 21 H 17.495598 15.713886 31.032962 0.116632 1.059692 0.71955976E+01 0.69289812E+02 1.745077 1.583692 -1.356822 2.231228 0.993932 3.720942 10.561716 0.486629 1.307090 -0.700142 0.028341 -0.004296 -0.022995 0.036749 0.001910 -0.000884 0.002110 0.007726 0.005376 -0.005871 0.002333 0.003538 1.868893 2.326105 -0.233476 -0.455533 1.393758 0.148224 1.886817 -0.000098 22 H 17.859700 16.411769 33.192851 0.130479 1.190283 0.87453949E+01 0.86720765E+02 1.785214 1.677671 -0.975255 2.427041 0.998134 3.296630 8.911755 0.511796 1.206883 -0.728254 0.034782 0.003730 0.006977 0.035671 0.003110 0.000129 0.004708 0.027401 0.002990 -0.015840 0.002254 0.013587 1.834234 2.372145 -0.000152 0.177224 1.479379 0.138240 1.651179 -0.000068 23 H 5.982279 1.770472 7.581310 0.133175 1.116817 0.83265035E+01 0.81249155E+02 1.684135 1.618014 -0.899091 2.462424 0.999006 3.197098 8.467173 0.532374 1.179052 -0.735317 0.034595 0.002039 0.002739 0.034763 0.000510 0.003311 0.012361 0.020979 -0.012307 -0.018917 0.005184 0.013733 1.688321 2.149067 -0.051700 -0.004709 1.463206 0.090280 1.452690 0.000090 24 H 4.865074 3.134668 9.093566 0.119015 1.143923 0.84386950E+01 0.83478340E+02 1.774837 1.676432 -0.984668 2.417127 0.998079 3.397319 9.370305 0.495769 1.248900 -0.717359 0.023315 0.021480 0.028409 0.042568 0.004307 0.008807 0.010068 0.020351 0.003302 -0.016507 -0.001624 0.018131 1.826448 1.673297 0.218366 0.236246 1.854281 0.454938 1.951764 -0.000075 25 H 11.725975 1.905033 7.604678 0.115113 1.178368 0.86021195E+01 0.84462207E+02 1.725397 1.627242 -0.996083 2.408038 0.998110 3.284417 8.670894 0.540404 1.154331 -0.740645 -0.040413 -0.001262 -0.000326 0.040434 0.004630 0.005575 0.009497 0.020495 -0.019224 -0.016240 -0.000866 0.017105 1.755486 2.346829 -0.053819 -0.099978 1.466706 0.121839 1.452921 -0.000165 26 H 7.648236 13.774553 6.065716 0.124232 1.098539 0.79794307E+01 0.76822122E+02 1.636331 1.557380 -1.001983 2.402563 0.998424 3.232396 8.425661 0.558140 1.139852 -0.743643 -0.024164 -0.017257 -0.019340 0.035436 0.002332 0.005596 0.015205 0.024766 -0.017215 -0.023050 0.004634 0.018416 1.664432 1.576359 0.151079 0.114983 1.655562 0.428210 1.761375 0.000046 27 H 3.489579 3.813136 1.048230 0.093975 1.334346 0.10801483E+02 0.11278151E+03 1.919621 1.854675 -0.951696 2.409033 0.997692 3.594497 9.932392 0.491211 1.194218 -0.731044 -0.021485 0.026907 -0.010609 0.036030 -0.012521 -0.001575 -0.002548 0.008117 0.028819 -0.018285 0.008328 0.009957 1.959766 1.822002 -0.316509 0.218789 2.337388 -0.101148 1.719909 0.000026 28 H 3.649327 2.413450 1.759291 0.091254 1.376032 0.11421338E+02 0.12133747E+03 1.972151 1.915762 -1.178676 2.298288 0.995381 3.785890 10.669179 0.478443 1.205029 -0.726943 -0.014906 -0.023511 0.018651 0.033508 0.005960 -0.013736 0.004348 -0.007038 0.008221 -0.018027 0.004843 0.013184 2.002846 1.723305 0.284077 -0.021634 2.245778 -0.284826 2.039456 0.000030 29 H 6.318378 4.367982 0.470702 0.095311 1.348893 0.10995975E+02 0.11527480E+03 1.915285 1.853945 -1.212382 2.283563 0.995484 3.706520 10.247779 0.498442 1.172171 -0.734782 0.010235 -0.013488 -0.030516 0.034899 -0.012478 -0.004325 -0.001100 0.008334 0.016253 -0.016408 0.004588 0.011820 1.953562 1.584436 0.021258 -0.180517 1.999072 0.072397 2.277177 0.000009 30 H 6.777915 5.043864 1.819381 0.099104 1.328413 0.10600072E+02 0.10966026E+03 1.885721 1.816308 -0.909316 2.435990 0.997984 3.475453 9.418545 0.507299 1.167082 -0.738601 0.026819 0.013101 0.020011 0.035935 0.000611 0.007579 0.003212 -0.004059 -0.042691 -0.017156 0.006741 0.010415 1.924014 2.008953 0.268834 0.386709 1.781113 0.058863 1.981977 0.000035 31 H 4.269650 3.507469 3.885797 0.092686 1.255429 0.10198945E+02 0.10619179E+03 1.913974 1.856505 -1.113708 2.334237 0.995539 3.783458 10.841038 0.464197 1.267268 -0.712007 -0.012073 -0.026147 0.017176 0.033533 0.007538 0.007333 -0.005782 0.010757 0.007556 -0.014842 0.003886 0.010955 1.951098 1.572728 0.225291 -0.200462 2.215233 -0.246396 2.065332 0.000045 32 H 4.046625 4.898755 3.188089 0.093538 1.326295 0.10741969E+02 0.11188223E+03 1.898897 1.838318 -1.008374 2.382345 0.996896 3.608483 9.922982 0.498471 1.179747 -0.734082 -0.021280 0.026861 -0.007597 0.035101 -0.003301 0.007948 0.008486 0.001340 -0.038999 -0.019080 0.009039 0.010040 1.936653 1.773128 -0.396702 0.115384 2.100806 -0.111846 1.936023 0.000047 33 H 6.929364 2.859057 3.064572 0.088003 1.353570 0.11084800E+02 0.11606574E+03 1.903976 1.851922 -1.013143 2.372740 0.997381 3.625306 9.912412 0.504175 1.160243 -0.739038 0.018831 0.007353 0.023938 0.031332 0.006113 0.003034 -0.010190 0.007228 0.015562 -0.015067 0.003875 0.011192 1.935408 1.870611 0.184210 0.380863 1.940744 0.223950 1.994869 0.000018 34 H 6.736421 2.269175 1.619082 0.086344 1.313955 0.10721100E+02 0.11122578E+03 1.860257 1.816701 -1.021786 2.375510 0.997568 3.577402 9.708008 0.511424 1.154407 -0.740632 0.012636 -0.012906 -0.029024 0.034185 0.002955 -0.010291 0.003186 -0.017639 -0.009142 -0.016373 0.005275 0.011098 1.879160 1.660792 -0.121345 -0.267031 1.784721 0.127126 2.191967 -0.000000 35 H 7.250923 7.651493 33.306354 0.122998 1.120666 0.81825231E+01 0.79309822E+02 1.661344 1.580044 -1.025178 2.391441 0.998230 3.259707 8.538126 0.552311 1.144149 -0.742608 -0.024090 0.016528 0.020934 0.035940 -0.000954 -0.005637 0.015607 0.027646 -0.008964 -0.024124 0.005935 0.018189 1.687709 1.615280 -0.138221 -0.147264 1.625483 0.423381 1.822362 0.000011 36 H 6.145129 6.391010 31.700625 0.111527 1.180164 0.86134601E+01 0.84596108E+02 1.726116 1.627154 -0.963842 2.419685 0.998323 3.297483 8.704764 0.541031 1.152686 -0.740956 -0.039948 0.000843 0.000192 0.039958 -0.003293 -0.006073 0.009519 0.020915 -0.015113 -0.016196 -0.000268 0.016464 1.759608 2.365226 0.065295 0.072550 1.453772 0.122669 1.459827 -0.000231 37 H 9.638857 5.287780 30.111588 0.116005 1.161642 0.85671640E+01 0.84954216E+02 1.784346 1.682172 -0.988500 2.413582 0.998078 3.397989 9.341857 0.498681 1.238611 -0.719823 0.023599 -0.021133 -0.028035 0.042303 -0.003849 -0.009286 0.010095 0.020680 0.002927 -0.016694 -0.001732 0.018426 1.837872 1.680450 -0.209722 -0.238018 1.830143 0.462258 2.003021 -0.000127 38 H 10.737389 6.619971 31.613829 0.129744 1.123020 0.83972565E+01 0.82124535E+02 1.691848 1.625769 -0.897791 2.461237 0.998899 3.211929 8.519932 0.530590 1.180352 -0.735012 0.033775 -0.000346 -0.005202 0.034175 0.001094 -0.005098 0.011355 0.020934 -0.007254 -0.018219 0.004515 0.013704 1.696760 2.151155 0.079325 -0.010060 1.471246 0.090960 1.467880 0.000006 39 H 12.197951 11.588448 32.748855 0.128939 1.075224 0.77914166E+01 0.74546904E+02 1.615884 1.541579 -0.907057 2.452249 0.998984 3.167308 8.223414 0.559689 1.143790 -0.743195 0.029989 -0.016058 0.001824 0.034066 -0.011200 -0.008331 -0.009750 0.019326 -0.004011 -0.021713 0.005286 0.016427 1.637691 1.737484 -0.296342 0.070683 1.734033 -0.277703 1.441558 0.000011 40 H 12.191729 13.062983 30.936151 0.122246 1.094885 0.77686676E+01 0.75176592E+02 1.710197 1.595848 -0.981056 2.420974 0.998330 3.335830 9.060346 0.514875 1.229328 -0.721160 0.034416 -0.000221 -0.029116 0.045081 -0.009841 -0.008748 -0.003252 0.013971 -0.003673 -0.015238 -0.000108 0.015346 1.773961 1.979707 0.144402 -0.482978 1.486959 -0.203727 1.855218 -0.000335 41 H 8.589081 14.366983 32.061163 0.108175 1.046929 0.70721261E+01 0.67762862E+02 1.732718 1.570489 -1.228935 2.292386 0.994891 3.673299 10.378576 0.488780 1.307829 -0.700497 -0.028468 0.023653 -0.004764 0.037317 -0.006122 -0.003729 -0.004745 0.002140 -0.008483 -0.009927 0.002293 0.007633 1.851745 2.217280 -0.666688 0.059870 1.879322 -0.192035 1.458633 0.000168 42 H 3.366138 7.406562 0.400598 0.132212 1.149604 0.83822908E+01 0.81839419E+02 1.709286 1.616595 -0.905071 2.459317 0.998957 3.201971 8.451801 0.536581 1.169153 -0.737686 -0.030032 0.000876 0.019845 0.036007 -0.007344 -0.009854 -0.008338 0.015631 -0.006320 -0.018318 0.003389 0.014929 1.737545 1.951427 -0.057469 -0.411153 1.518210 -0.143532 1.742998 -0.000002 43 H 3.526921 5.177564 5.524909 0.129013 1.091884 0.82448355E+01 0.80866436E+02 1.707432 1.647137 -0.907718 2.454867 0.999062 3.295345 8.969717 0.506070 1.233982 -0.721490 -0.033432 -0.005587 -0.011668 0.035848 0.000603 0.001468 0.007247 0.034875 0.007087 -0.020879 0.004411 0.016468 1.720945 1.865557 0.069437 0.281285 1.435148 0.198455 1.862129 -0.000056 44 H 3.377545 5.993720 7.664768 0.116734 0.974613 0.69277199E+01 0.66414064E+02 1.698080 1.595485 -1.050308 2.389693 0.996203 3.591387 10.339965 0.463671 1.377927 -0.687495 -0.037391 0.006812 0.016450 0.041414 0.001831 -0.001882 0.006869 0.026603 0.001184 -0.016518 0.003111 0.013407 1.764305 2.148941 -0.252351 -0.381686 1.465397 0.129160 1.678576 -0.000250 45 H 7.390974 5.950790 7.961878 0.116376 1.063064 0.72643995E+01 0.70122550E+02 1.752071 1.594253 -1.349337 2.239232 0.993725 3.698116 10.511448 0.483617 1.312037 -0.699445 0.032022 0.004772 0.020478 0.038308 -0.000608 -0.000291 0.003938 0.010852 0.002045 -0.007646 0.002444 0.005202 1.871586 2.412999 0.259747 0.417883 1.400255 0.143144 1.801503 -0.000113 46 H 7.547612 5.268320 5.758591 0.135128 1.152680 0.83718794E+01 0.82083568E+02 1.746721 1.641291 -0.916330 2.458593 0.998794 3.227422 8.664311 0.517718 1.206645 -0.728578 0.032434 -0.003048 -0.011350 0.034497 -0.001194 -0.001543 0.004434 0.026584 0.005994 -0.015442 0.002791 0.012651 1.792203 2.275233 0.033220 -0.249309 1.436335 0.128144 1.665040 -0.000041 47 H 8.315230 7.323846 20.607409 0.097170 1.305431 0.10303862E+02 0.10562344E+03 1.850408 1.780097 -0.779199 2.494568 0.999052 3.417585 9.156976 0.518116 1.153237 -0.742349 -0.026730 -0.008895 -0.021133 0.035217 0.000784 0.008403 0.003227 -0.006055 -0.033495 -0.015432 0.005329 0.010103 1.886895 2.053882 0.152580 0.429922 1.672505 -0.021697 1.934298 0.000032 48 H 8.846342 7.770938 22.019516 0.092842 1.341824 0.10912250E+02 0.11425181E+03 1.910799 1.847848 -1.199845 2.288209 0.995317 3.729429 10.326135 0.498549 1.173409 -0.734118 -0.007669 0.010278 0.031760 0.034251 -0.011469 -0.005199 -0.001632 0.002839 0.006201 -0.013976 0.002519 0.011457 1.950511 1.582366 0.068039 -0.184729 1.958910 0.013082 2.310259 0.000006 49 H 11.249837 7.232299 19.449014 0.092520 1.333446 0.10825258E+02 0.11302599E+03 1.906660 1.845451 -1.048078 2.360928 0.996751 3.646197 10.055917 0.497242 1.179772 -0.733700 0.019037 -0.028864 0.008179 0.035531 -0.005683 0.011185 0.008037 0.000092 -0.029397 -0.019716 0.008284 0.011432 1.946913 1.673564 -0.337730 0.069321 2.200708 -0.167464 1.966466 0.000039 50 H 11.241539 8.672184 18.814735 0.094233 1.266226 0.10303869E+02 0.10740423E+03 1.915875 1.859178 -1.112611 2.335396 0.995798 3.756679 10.719737 0.467103 1.257977 -0.714347 0.017431 0.025276 -0.015032 0.034185 0.008336 0.006711 -0.006920 0.011490 0.012056 -0.016387 0.005717 0.010670 1.952447 1.662655 0.311720 -0.228955 2.219993 -0.170010 1.974693 0.000037 51 H 8.747797 10.076547 20.924549 0.087163 1.310962 0.10707729E+02 0.11125677E+03 1.867415 1.822672 -0.997601 2.378189 0.997946 3.617363 9.883122 0.506671 1.163459 -0.737829 -0.006185 0.018089 0.027844 0.033775 0.004290 -0.009016 0.006196 -0.019412 -0.009257 -0.016834 0.003233 0.013602 1.890867 1.624246 -0.101287 -0.221811 1.844136 0.191607 2.204219 -0.000001 52 H 8.445934 9.454318 19.515781 0.097357 1.300289 0.10445577E+02 0.10774384E+03 1.855040 1.800213 -0.995138 2.391436 0.997421 3.519972 9.547638 0.510387 1.163447 -0.738643 -0.023097 -0.012210 -0.018545 0.032038 0.008136 0.003695 -0.009593 0.010448 0.002985 -0.016222 0.006523 0.009700 1.883367 1.894812 0.195003 0.385844 1.850923 0.174523 1.904367 0.000019 53 H 11.710411 9.606099 21.004669 0.089743 1.352563 0.11218639E+02 0.11864695E+03 1.944651 1.893433 -1.214970 2.279443 0.995183 3.804815 10.696930 0.483280 1.198370 -0.727979 0.019330 0.022450 -0.016103 0.033719 0.005290 -0.013745 0.005722 0.000186 -0.000077 -0.017240 0.003447 0.013793 1.974953 1.777120 0.352051 -0.039946 2.146241 -0.186509 2.001497 0.000022 54 H 11.648171 8.198183 21.705714 0.093299 1.313771 0.10568998E+02 0.10998341E+03 1.920203 1.851477 -0.852348 2.459891 0.998060 3.563468 9.896963 0.483925 1.216282 -0.726198 0.015947 -0.029367 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15.062471 0.117009 1.018512 0.72837411E+01 0.70359518E+02 1.719879 1.614736 -0.973109 2.425604 0.997462 3.513954 9.993188 0.472343 1.342394 -0.695422 0.039034 -0.006671 -0.013792 0.041933 -0.000048 -0.000802 0.006005 0.028874 0.001385 -0.016763 0.002504 0.014259 1.783648 2.247451 -0.270388 -0.333442 1.475813 0.123399 1.627681 -0.000225 61 H 8.437637 6.400840 14.341395 0.115305 1.063930 0.72290312E+01 0.69695865E+02 1.750025 1.587571 -1.351541 2.232845 0.994042 3.729493 10.594061 0.485917 1.307427 -0.700063 -0.028520 -0.004262 -0.023457 0.037172 -0.001880 0.000899 0.002318 0.007990 0.005811 -0.006134 0.002545 0.003588 1.874611 2.334333 0.234614 0.458335 1.396945 0.149048 1.892554 -0.000082 62 H 8.073534 7.098723 16.501284 0.130573 1.187578 0.87215966E+01 0.86422932E+02 1.782236 1.675199 -0.926585 2.450036 0.998598 3.293472 8.899042 0.512277 1.206613 -0.728320 -0.034762 0.003687 0.007093 0.035669 -0.003087 -0.000426 0.004728 0.027293 0.003825 -0.015892 0.002459 0.013433 1.831041 2.367074 0.000203 -0.176584 1.477337 0.137871 1.648712 -0.000044 63 H 9.577660 11.083518 24.272877 0.132792 1.118824 0.83497330E+01 0.81561576E+02 1.689288 1.622860 -0.907449 2.459385 0.998879 3.199089 8.486750 0.530118 1.182826 -0.734469 -0.034818 0.001673 0.002411 0.034941 -0.000802 -0.003444 0.012180 0.020713 -0.012275 -0.018646 0.004862 0.013784 1.693476 2.156022 0.051937 0.004690 1.467515 0.090812 1.456891 0.000014 64 H 10.694864 12.447715 25.785133 0.117476 1.152465 0.85140457E+01 0.84406305E+02 1.783255 1.683556 -0.993766 2.412527 0.997967 3.408220 9.408801 0.494899 1.248391 -0.717473 -0.023445 0.021743 0.028609 0.042906 -0.004314 -0.008973 0.010211 0.020591 0.003457 -0.016731 -0.001655 0.018386 1.835472 1.680773 -0.220598 -0.238730 1.863649 0.459288 1.961995 -0.000124 65 H 14.207264 11.218079 24.296246 0.115518 1.170403 0.85311461E+01 0.83581679E+02 1.716574 1.619724 -0.985092 2.413166 0.998159 3.275310 8.633878 0.542121 1.153203 -0.740918 0.040316 -0.000864 -0.000089 0.040326 -0.004747 -0.005583 0.009513 0.020593 -0.019158 -0.016272 -0.000931 0.017203 1.746217 2.331739 0.053239 0.098994 1.460297 0.120857 1.446615 -0.000240 66 H 13.098358 9.878609 22.757283 0.122863 1.102025 0.80069692E+01 0.77124598E+02 1.636640 1.557473 -0.993109 2.405362 0.998511 3.239283 8.435266 0.559728 1.136067 -0.744543 0.024868 -0.017738 -0.019551 0.036267 -0.002042 -0.005555 0.015172 0.024591 -0.017228 -0.022992 0.004812 0.018179 1.664833 1.576595 -0.151421 -0.115376 1.656011 0.428622 1.761895 0.000010 67 H 12.070368 13.126183 17.739798 0.094328 1.331453 0.10771385E+02 0.11237636E+03 1.915819 1.851256 -0.948734 2.410742 0.997756 3.590825 9.914643 0.492051 1.193144 -0.731290 0.021427 0.026915 -0.010742 0.036041 0.012611 0.001642 -0.002586 0.008027 0.028040 -0.018246 0.008526 0.009720 1.955745 1.818464 0.315446 -0.218008 2.332048 -0.100771 1.716723 0.000045 68 H 11.910618 11.726496 18.450859 0.091209 1.373959 0.11400943E+02 0.12107354E+03 1.970781 1.914572 -1.175089 2.300201 0.995577 3.783503 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0.10231538E+02 0.10659240E+03 1.915512 1.857707 -1.111507 2.334823 0.995438 3.786828 10.845910 0.464810 1.264867 -0.712503 0.012073 -0.025914 0.017023 0.033273 -0.007617 -0.007342 -0.005766 0.010438 0.007509 -0.014835 0.003947 0.010888 1.952774 1.573456 -0.225689 0.200681 2.218010 -0.247526 2.066858 0.000043 72 H 11.513321 14.211802 19.879657 0.093683 1.334814 0.10834505E+02 0.11315164E+03 1.912425 1.850636 -1.040141 2.369611 0.996575 3.616689 9.977246 0.494755 1.185398 -0.732795 0.021292 0.026590 -0.007746 0.034934 0.003253 -0.007717 0.008643 0.001292 -0.038973 -0.019033 0.009142 0.009891 1.950806 1.785460 0.401423 -0.116879 2.116724 -0.113173 1.950234 0.000044 73 H 8.630580 12.172104 19.756139 0.086807 1.359321 0.11144393E+02 0.11685184E+03 1.910049 1.857421 -1.021035 2.369279 0.997335 3.632555 9.940682 0.503189 1.160902 -0.738898 -0.019516 0.007660 0.024433 0.032195 -0.006057 -0.003011 -0.010394 0.007199 0.015021 -0.015137 0.003865 0.011271 1.941779 1.876606 -0.185234 -0.382897 1.947143 0.225298 2.001588 0.000012 74 H 8.823524 11.582222 18.310650 0.087725 1.314782 0.10732233E+02 0.11140309E+03 1.863752 1.819830 -0.989654 2.385933 0.997477 3.576428 9.717434 0.509913 1.157185 -0.739968 -0.012802 -0.012828 -0.028236 0.033551 -0.003057 0.010039 0.003174 -0.017787 -0.008987 -0.016193 0.005033 0.011160 1.882811 1.663599 0.121747 0.267922 1.787953 0.127770 2.196881 0.000022 75 H 13.495659 11.547436 16.614786 0.124644 1.111679 0.81028577E+01 0.78346396E+02 1.652459 1.572378 -1.017666 2.395945 0.998317 3.247498 8.495996 0.553629 1.144213 -0.742592 0.023799 0.015952 0.020794 0.035401 0.001030 0.005627 0.015588 0.027485 -0.008708 -0.024043 0.005911 0.018132 1.678389 1.606971 0.136578 0.145358 1.616666 0.419077 1.811530 0.000042 76 H 14.601453 10.286953 15.009057 0.110302 1.184655 0.86497905E+01 0.85017553E+02 1.727925 1.628493 -0.958682 2.420785 0.998360 3.304507 8.718311 0.542008 1.149734 -0.741647 0.040454 0.000375 0.000023 0.040455 0.003485 0.006221 0.009627 0.020951 -0.014683 -0.016286 -0.000360 0.016646 1.761584 2.369150 -0.065441 -0.072687 1.454787 0.122763 1.460815 -0.000170 77 H 11.107726 9.183724 13.420020 0.117172 1.159751 0.85508387E+01 0.84761616E+02 1.783289 1.681242 -0.987650 2.414531 0.998050 3.394846 9.335018 0.498463 1.239604 -0.719597 -0.023565 -0.020747 -0.027977 0.042053 0.003829 0.009109 0.010001 0.020345 0.003104 -0.016486 -0.001661 0.018148 1.836743 1.679474 0.209540 0.237815 1.829033 0.461804 2.001721 -0.000079 78 H 10.009194 10.515914 14.922261 0.129948 1.121523 0.83820899E+01 0.81927905E+02 1.689094 1.623282 -0.891316 2.463769 0.999018 3.210519 8.509861 0.531569 1.178872 -0.735343 -0.033606 0.000070 -0.005340 0.034027 -0.000790 0.004831 0.011144 0.021183 -0.007662 -0.018000 0.004285 0.013715 1.693961 2.147056 -0.079130 0.009997 1.469090 0.090718 1.465737 0.000074 79 H 8.548634 15.484392 16.057288 0.127062 1.079977 0.78314389E+01 0.74999445E+02 1.617769 1.543220 -0.897761 2.454483 0.999031 3.175737 8.239642 0.560847 1.140369 -0.744013 -0.030584 -0.016527 0.001824 0.034811 0.011274 0.008501 -0.009880 0.019245 -0.004148 -0.021911 0.005394 0.016517 1.639608 1.739720 0.297199 -0.070964 1.736149 -0.278234 1.442955 0.000068 80 H 3.368205 3.749937 14.244584 0.122015 1.098579 0.78034951E+01 0.75630833E+02 1.717536 1.602152 -1.000254 2.413240 0.998095 3.341819 9.096506 0.512326 1.233530 -0.720234 -0.034571 0.000040 -0.028653 0.044902 0.009964 0.008839 -0.003122 0.014138 -0.002802 -0.015353 -0.000133 0.015486 1.781885 1.989097 -0.145517 0.486509 1.492823 -0.205303 1.863736 -0.000290 81 H 6.970852 5.053936 15.369595 0.108629 1.043429 0.70431607E+01 0.67393357E+02 1.726516 1.565560 -1.216394 2.298021 0.995035 3.663266 10.331772 0.490516 1.304977 -0.701116 0.028214 0.023743 -0.004835 0.037191 0.006104 0.004063 -0.004749 0.002394 -0.008966 -0.010166 0.002450 0.007716 1.844631 2.207777 0.662444 -0.059472 1.872029 -0.190943 1.454086 0.000182 82 H 7.007157 3.510618 17.092165 0.133626 1.148266 0.83728319E+01 0.81758044E+02 1.711685 1.618656 -0.916573 2.455663 0.998830 3.197107 8.451019 0.534540 1.173460 -0.736701 0.029390 0.000479 0.019415 0.035227 0.007396 0.009619 -0.008289 0.016248 -0.005962 -0.018291 0.003316 0.014975 1.740089 1.954552 0.057613 0.412161 1.520163 -0.143869 1.745552 0.000024 83 H 12.033022 14.490611 22.216476 0.127244 1.090469 0.82276370E+01 0.80612068E+02 1.701652 1.642004 -0.889162 2.461806 0.999212 3.294622 8.947182 0.508718 1.228866 -0.722630 0.034071 -0.005530 -0.012093 0.036574 -0.000650 -0.001377 0.007276 0.034953 0.006527 -0.020863 0.004286 0.016578 1.714952 1.858503 -0.068940 -0.279391 1.430875 0.197353 1.855479 -0.000073 84 H 12.182397 15.306766 24.356335 0.115838 0.976330 0.69445374E+01 0.66651120E+02 1.704036 1.600469 -1.068905 2.382264 0.995974 3.600393 10.389843 0.461381 1.383192 -0.686474 0.037311 0.006689 0.016869 0.041490 -0.001791 0.001631 0.006965 0.026763 0.000773 -0.016594 0.003103 0.013491 1.770817 2.158368 0.254075 0.384409 1.469810 0.129985 1.684271 -0.000262 85 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0.015983 12.983337 7.735831 -0.927360 -0.490718 15.913866 0.124223 15.300314 0.000021 88 C 11.632621 11.368082 4.446300 -0.074165 26.966241 0.36559693E+03 0.82993310E+04 8.073004 6.445714 -0.383123 1.884227 0.996482 28.346383 82.273314 0.633133 0.426158 -1.049339 -0.066607 -0.055512 -0.015207 0.088030 0.028325 -0.000364 -0.012820 -0.048730 -0.095955 -0.035355 -0.019608 0.054963 10.026314 6.683079 -1.068119 0.150065 13.667091 -4.234506 9.728771 0.000043 89 C 10.058992 11.884335 2.528772 -0.074123 27.403604 0.37544665E+03 0.85979894E+04 8.201475 6.547059 -0.438908 1.860066 0.996998 28.784119 84.494620 0.624715 0.428130 -1.045906 0.084523 -0.011828 -0.029683 0.090361 -0.015968 -0.042027 0.025562 0.047052 0.040023 -0.042336 -0.023748 0.066084 10.205818 5.947655 -0.166677 -0.010041 9.024623 3.208983 15.645177 0.000028 90 C 11.605651 13.624302 3.427113 -0.094146 25.294667 0.36121390E+03 0.81783999E+04 7.638735 6.349550 -0.358749 1.879645 0.997583 28.711614 83.332661 0.646323 0.418555 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0.12035973E+05 8.238653 6.901874 0.524969 2.229300 0.996944 27.088075 70.125369 0.737367 0.351118 -1.147872 -0.013199 0.040641 -0.013711 0.044877 -0.015955 0.027167 0.013806 -0.011311 -0.118208 -0.055277 0.018260 0.037017 9.294466 11.637562 -3.056374 -0.264244 8.573935 -2.123324 7.671900 0.059635 216 O 11.775766 5.294824 12.736000 -0.593892 39.889875 0.58376697E+03 0.14372625E+05 9.346511 7.522188 0.145254 2.076363 0.996367 28.885676 77.672585 0.684430 0.363480 -1.131727 -0.000629 0.003480 0.047915 0.048045 -0.031086 -0.033967 -0.026366 -0.016970 -0.238311 -0.097112 0.025169 0.071943 11.108988 15.176996 -2.599074 -4.519057 6.967660 1.546572 11.182309 0.052258 217 O 9.654426 5.794606 12.308362 -0.573256 35.961741 0.53289648E+03 0.12766959E+05 8.573729 7.071053 0.524845 2.213070 0.998068 27.763304 72.569077 0.726616 0.351849 -1.146107 0.016997 0.053565 0.033976 0.065669 0.023469 0.048863 -0.017825 0.002253 0.032252 -0.061833 0.009085 0.052748 9.909582 10.769980 0.138933 2.928746 5.496963 1.618784 13.461801 0.037617 218 O 14.550619 12.842096 26.152014 -0.607636 35.626637 0.52599112E+03 0.12573599E+05 8.495516 7.000861 0.340546 2.140272 0.997924 28.323953 74.204688 0.733279 0.349426 -1.146893 -0.056860 0.009362 -0.032148 0.065986 0.017966 0.000388 -0.039706 0.065947 -0.068828 -0.063497 0.012836 0.050661 9.655599 14.723962 2.389547 2.818288 7.279147 1.727248 6.963687 0.041361 219 O 12.589028 13.635782 26.868082 -0.556253 38.755119 0.55049663E+03 0.13344434E+05 9.197140 7.323961 0.094493 2.087504 0.994544 27.716427 73.740516 0.691500 0.365400 -1.131226 -0.005305 -0.029634 -0.004746 0.030477 -0.039006 -0.047359 -0.041814 -0.062291 0.080199 -0.094385 0.028824 0.065560 10.941732 7.807758 -1.536203 -1.398133 12.035578 6.472505 12.981860 0.042516 220 O 10.852542 11.883589 16.769350 -0.198971 31.944424 0.35272470E+03 0.76218803E+04 8.213304 5.795536 0.294640 2.222054 0.998920 22.589640 56.069455 0.793775 0.357094 -1.141919 0.162632 -0.003701 0.068181 0.176385 -0.007552 0.002934 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0.995017 27.649852 73.227239 0.698792 0.362797 -1.134259 -0.004132 0.032001 0.003355 0.032440 0.038354 0.048285 -0.037595 -0.056684 0.078973 -0.091689 0.030559 0.061130 10.896328 7.836955 1.515158 1.357756 11.984537 6.502533 12.867493 0.043312 224 O 14.961407 8.800747 13.031441 -0.596465 34.590055 0.50557388E+03 0.11969996E+05 8.328654 6.862973 0.331755 2.142175 0.997716 28.027946 73.146983 0.740501 0.349358 -1.146614 -0.054970 -0.007107 0.028218 0.062197 -0.017459 -0.001087 -0.039304 0.060928 -0.064397 -0.061581 0.014048 0.047533 9.462258 14.370335 -2.200489 -2.822478 7.082826 1.710385 6.933612 0.040437 225 O 4.314251 5.425869 12.600130 -0.579975 44.599459 0.58733920E+03 0.14461973E+05 10.112492 7.561239 0.126239 2.088372 0.994425 28.243653 75.596311 0.681458 0.365030 -1.132139 0.017065 -0.035140 0.024831 0.046288 -0.027849 0.006272 0.068861 0.050677 0.026514 -0.088212 0.023580 0.064632 12.800496 14.390750 -1.462195 7.903049 7.289795 -2.417046 16.720943 0.053125 226 O 6.185594 6.315111 13.409338 -0.569429 34.890677 0.52484055E+03 0.12506734E+05 8.389103 7.014852 0.526683 2.230840 0.996383 27.180460 70.497048 0.731053 0.351594 -1.148096 -0.010511 -0.038362 0.019791 0.044427 0.022306 -0.022108 0.012352 -0.004897 -0.126227 -0.053999 0.010095 0.043903 9.494906 11.654487 3.112142 0.627851 9.032262 -2.140379 7.797969 0.061011 227 O 11.329711 16.356637 26.600683 -0.602224 40.052270 0.59653335E+03 0.14768441E+05 9.376838 7.603761 0.072377 2.050208 0.996294 29.096156 78.487538 0.680695 0.363457 -1.131602 -0.002632 -0.003729 -0.048817 0.049030 0.035529 0.042444 -0.017240 -0.026589 -0.204363 -0.091531 0.018663 0.072869 11.112602 13.993796 2.481092 4.518837 7.183042 2.009303 12.160968 0.057317 228 O 9.217707 15.791900 26.858401 -0.576174 35.784682 0.53150248E+03 0.12722654E+05 8.541298 7.056735 0.558481 2.222260 0.998163 27.809133 72.609756 0.728283 0.351345 -1.146750 0.018486 -0.043442 -0.029567 0.055706 -0.025193 -0.049175 -0.021304 0.013952 0.027321 -0.064163 0.009062 0.055101 9.870841 11.487045 -0.135754 -3.212547 5.462800 1.439230 12.662678 0.034774 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 30.008069 The total net atomic charge of the unit cell is 0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 351058 The rms potential error without charges in kcal/mol is= 6.31487 The rms potential error with partial charges in kcal/mol is= 0.86666 The RRMSE value at monopole order= 0.13724 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.86435 The RRMSE value at monopole order with cloud penetration is= 0.13688 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.53389 The RRMSE value at dipole order= 0.08455 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.52441 The RRMSE value at dipole order with cloud penetration= 0.08304 ****************************************************** 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.