156 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.504700 0.000000 0.000000 }, { 0.000000 14.021400 0.000000 }, { 0.000000 -1.057817 15.796120 }] Yb 10.224112 9.259172 0.221935 1.264997 Yb 4.471762 11.244019 7.676125 1.264997 Yb 1.280588 3.704411 15.574185 1.264997 Yb 7.032938 1.719564 8.119995 1.264997 H 7.879569 5.710673 1.867101 0.300257 H 6.499005 9.103185 0.620788 0.304027 H 10.713177 8.956904 12.750628 0.122922 H 10.926014 9.235233 10.332242 0.138145 H 9.821562 -0.217154 2.844881 0.139759 H 8.500823 0.749893 4.651957 0.118738 H 5.610842 8.356008 2.879633 0.114493 H 4.654802 7.986632 1.674389 0.114846 H 5.342783 5.829691 1.660172 0.096642 H 5.861645 6.118516 3.126052 0.108208 H 2.127219 0.771119 6.030959 0.300257 H 0.746655 11.400007 7.277272 0.304027 H 4.960827 10.488471 10.943552 0.122922 H 5.173664 10.210141 13.361938 0.138145 H 4.069212 6.698945 5.053179 0.139760 H 2.748473 5.731899 3.246103 0.118738 H 11.363192 12.147184 5.018427 0.114494 H 10.407152 12.516559 6.223671 0.114846 H 11.095133 0.652101 6.237888 0.096642 H 0.109295 0.363276 4.772008 0.108208 H 3.625131 7.252910 13.929019 0.300258 H 5.005695 3.860398 15.175332 0.304028 H 0.791523 4.006679 3.045492 0.122921 H 0.578686 3.728350 5.463878 0.138144 H 1.683138 -0.840663 12.951239 0.139759 H 3.003877 12.213690 11.144163 0.118738 H 5.893858 4.607575 12.916487 0.114492 H 6.849898 4.976951 14.121731 0.114846 H 6.161917 7.133892 14.135948 0.096641 H 5.643055 6.845067 12.670068 0.108208 H 9.377481 12.192464 9.765161 0.300257 H 10.758045 1.563576 8.518848 0.304027 H 6.543873 2.475112 4.852568 0.122922 H 6.331036 2.753442 2.434182 0.138144 H 7.435488 6.264638 10.742941 0.139760 H 8.756227 7.231684 12.550017 0.118738 H 0.141508 0.816399 10.777693 0.114493 H 1.097548 0.447024 9.572449 0.114846 H 0.409567 12.311482 9.558232 0.096642 H 11.395405 12.600307 11.024112 0.108208 C 1.224100 9.140325 12.963876 -0.087263 C 0.020708 9.088350 12.316235 -0.107547 C 0.143809 9.256386 10.916699 -0.119885 C 1.438087 9.457120 10.515477 -0.088626 C 1.525523 9.062318 14.421858 0.575205 C 1.940843 9.760027 9.153852 0.565448 C 8.790741 12.056867 3.017059 -0.076007 C 9.147387 13.347954 3.293491 -0.120523 C 8.382324 -0.114680 4.329716 -0.117733 C 7.444691 13.041585 4.811498 -0.090265 C 9.386685 11.075319 2.075610 0.536578 C 6.472544 13.214526 5.914067 0.612554 C 7.579296 7.482400 1.017270 0.656632 C 5.548717 7.881190 2.034540 -0.052991 C 5.915717 6.397941 2.198820 -0.057929 C 6.976450 10.305050 10.730304 -0.087264 C 5.773058 10.357025 11.377945 -0.107547 C 5.896159 10.188989 12.777481 -0.119885 C 7.190437 9.988255 13.178703 -0.088625 C 7.277873 10.383056 9.272322 0.575206 C 7.693193 9.685348 14.540328 0.565446 C 3.038391 8.446325 4.881001 -0.076007 C 3.395037 7.155238 4.604569 -0.120523 C 2.629974 6.596472 3.568344 -0.117734 C 1.692341 7.461606 3.086562 -0.090265 C 3.634335 9.427873 5.822450 0.536577 C 0.720194 7.288665 1.983993 0.612554 C 1.826946 13.020791 6.880790 0.656631 C 11.301067 12.622002 5.863520 -0.052992 C 0.163367 0.083850 5.699240 -0.057929 C 10.280600 3.823258 2.832244 -0.087262 C -0.020708 3.875233 3.479885 -0.107547 C 11.360891 3.707197 4.879421 -0.119885 C 10.066613 3.506463 5.280643 -0.088623 C 9.979177 3.901265 1.374262 0.575205 C 9.563857 3.203556 6.642268 0.565442 C 2.713959 0.906716 12.779061 -0.076008 C 2.357313 -0.384371 12.502629 -0.120523 C 3.122376 13.078263 11.466404 -0.117734 C 4.060009 -0.078002 10.984622 -0.090266 C 2.118015 1.888264 13.720510 0.536575 C 5.032156 -0.250943 9.882053 0.612553 C 3.925404 5.481183 14.778850 0.656630 C 5.955983 5.082393 13.761580 -0.052990 C 5.588983 6.565642 13.597300 -0.057927 C 4.528250 2.658533 5.065816 -0.087263 C 5.731642 2.606558 4.418175 -0.107547 C 5.608541 2.774594 3.018639 -0.119885 C 4.314263 2.975328 2.617417 -0.088625 C 4.226827 2.580527 6.523798 0.575206 C 3.811507 3.278235 1.255792 0.565446 C 8.466309 4.517258 10.915119 -0.076009 C 8.109663 5.808345 11.191551 -0.120523 C 8.874726 6.367111 12.227776 -0.117734 C 9.812359 5.501977 12.709558 -0.090266 C 7.870365 3.535710 9.973670 0.536577 C 10.784506 5.674918 13.812127 0.612552 C 9.677754 -0.057208 8.915330 0.656630 C 0.203633 0.341581 9.932600 -0.052991 C 11.341333 12.879733 10.096880 -0.057928 S 2.514697 9.411209 11.856410 0.150201 S 7.491170 11.526902 4.002579 0.183450 S 8.267047 10.034166 11.837770 0.150201 S 1.738820 8.976290 3.895481 0.183451 S 8.990003 3.552374 3.939710 0.150200 S 4.013530 1.436681 11.793541 0.183451 S 3.237653 2.929417 3.958350 0.150201 S 9.765880 3.987293 11.900639 0.183451 N 7.293980 6.377135 1.713879 -0.365121 N 6.555378 8.340830 1.096251 -0.349759 N 1.541630 0.104656 6.184181 -0.365119 N 0.803028 12.162362 6.801809 -0.349757 N 4.210720 6.586448 14.082241 -0.365120 N 4.949322 4.622753 14.699869 -0.349758 N 9.963070 12.858927 9.611939 -0.365119 N 10.701672 0.801221 8.994311 -0.349756 O 0.532668 9.160787 15.206451 -0.460497 O 2.711658 8.973040 14.770952 -0.453550 O 3.139633 10.201115 9.101882 -0.547986 O 1.195338 9.593729 8.182390 -0.425104 O 8.979418 9.881257 2.125842 -0.507231 O 10.272547 11.438373 1.260530 -0.438938 O 6.451836 0.277166 6.531064 -0.499886 O 5.707482 12.237248 6.137898 -0.530507 O 8.633127 7.671594 0.369629 -0.605759 O 6.285018 10.284587 8.487729 -0.460497 O 8.464008 10.472334 8.923228 -0.453550 O 8.891983 9.244260 14.592298 -0.547985 O 6.947688 9.851645 15.511790 -0.425102 O 3.227068 10.621934 5.772218 -0.507231 O 4.520197 9.064819 6.637530 -0.438938 O 0.699486 6.204626 1.366996 -0.499886 O 11.459832 8.265943 1.760162 -0.530508 O 2.880777 12.831598 7.528431 -0.605759 O 10.972032 3.802796 0.589669 -0.460499 O 8.793042 3.990543 1.025168 -0.453548 O 8.365067 2.762468 6.694238 -0.547985 O 10.309362 3.369854 7.613730 -0.425097 O 2.525282 3.082326 13.670278 -0.507230 O 1.232153 1.525210 14.535590 -0.438934 O 5.052864 12.686417 9.265056 -0.499885 O 5.797218 0.726335 9.658222 -0.530507 O 2.871573 5.291989 15.426491 -0.605758 O 5.219682 2.678996 7.308391 -0.460497 O 3.040692 2.491249 6.872892 -0.453551 O 2.612717 3.719323 1.203822 -0.547986 O 4.557012 3.111938 0.284330 -0.425101 O 8.277632 2.341649 10.023902 -0.507232 O 6.984503 3.898764 9.158590 -0.438937 O 10.805214 6.758957 14.429124 -0.499883 O 0.044868 4.697640 14.035958 -0.530505 O 8.623923 0.131985 8.267689 -0.605759 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 Yb 10.224112 9.259172 0.221935 1.264997 191.884599 0.40761148E+04 0.15282221E+06 26.049180 20.668711 0.070107 1.763073 0.999848 82.492762 221.152322 0.415675 0.393017 -1.184723 0.013064 -0.016119 -0.012373 0.024157 0.024938 0.015295 -0.005126 -0.057269 0.105859 -0.058390 0.020311 0.038078 31.685306 34.185694 -5.293928 -1.253817 28.393973 2.889707 32.476251 0.009178 2 Yb 4.471762 11.244019 7.676125 1.264997 191.884483 0.40761118E+04 0.15282208E+06 26.049177 20.668709 0.070103 1.763072 0.999848 82.492772 221.152392 0.415675 0.393017 -1.184723 0.013064 0.016118 0.012373 0.024157 -0.024938 -0.015295 -0.005126 -0.057269 0.105858 -0.058390 0.020312 0.038078 31.685301 34.185675 5.293935 1.253804 28.393970 2.889709 32.476258 0.009178 3 Yb 1.280588 3.704411 15.574185 1.264997 191.884478 0.40761119E+04 0.15282206E+06 26.049166 20.668701 0.070099 1.763072 0.999848 82.492676 221.152022 0.415676 0.393017 -1.184723 -0.013064 0.016119 0.012372 0.024157 0.024939 0.015295 -0.005125 -0.057271 0.105859 -0.058390 0.020313 0.038078 31.685286 34.185676 -5.293916 -1.253811 28.393951 2.889695 32.476231 0.009177 4 Yb 7.032938 1.719564 8.119995 1.264997 191.884544 0.40761133E+04 0.15282214E+06 26.049177 20.668708 0.070105 1.763073 0.999848 82.492746 221.152272 0.415675 0.393017 -1.184723 -0.013064 -0.016119 -0.012372 0.024157 -0.024938 -0.015294 -0.005126 -0.057269 0.105856 -0.058389 0.020312 0.038077 31.685301 34.185677 5.293925 1.253813 28.393969 2.889708 32.476257 0.009177 5 H 7.879569 5.710673 1.867101 0.300257 0.657120 0.41823935E+01 0.35826660E+02 1.375979 1.293171 -1.277466 2.358081 0.998348 2.931538 8.340467 0.476877 1.499403 -0.664039 0.018405 -0.019227 0.005160 0.027112 0.002885 -0.006023 -0.012191 0.017375 -0.039554 -0.021379 0.003187 0.018192 1.415735 1.517915 -0.428051 0.077002 1.607614 -0.149511 1.121675 0.001556 6 H 6.499005 9.103185 0.620788 0.304027 0.607444 0.38907268E+01 0.32718197E+02 1.308592 1.250984 -1.069546 2.461762 0.999757 2.809314 7.908871 0.482885 1.508357 -0.663317 -0.009003 0.024419 -0.010128 0.027927 -0.013289 -0.010649 -0.005226 0.016673 -0.016042 -0.020032 -0.000343 0.020375 1.329669 1.097714 0.041295 -0.002573 1.566699 -0.320413 1.324594 0.000867 7 H 10.713177 8.956904 12.750628 0.122922 1.047050 0.72905314E+01 0.71560116E+02 1.838034 1.676914 -1.546676 2.145796 0.992162 4.020360 12.133747 0.431421 1.446417 -0.671897 -0.028884 -0.007045 0.019667 0.035647 0.005820 -0.003468 0.003013 0.011190 0.011818 -0.011189 0.003586 0.007603 1.942725 2.481365 0.245747 -0.468451 1.562590 -0.188334 1.784219 0.000002 8 H 10.926014 9.235233 10.332242 0.138145 1.129472 0.83891718E+01 0.83791872E+02 1.832840 1.729408 -1.147252 2.355025 0.996107 3.525386 10.131448 0.458687 1.336925 -0.697459 -0.029176 -0.006951 -0.026676 0.040139 0.006070 0.008187 -0.000275 0.007955 0.010569 -0.010574 -0.001437 0.012012 1.861268 2.206727 0.020493 0.400508 1.529950 -0.080096 1.847128 0.000288 9 H 9.821562 -0.217154 2.844881 0.139759 1.001346 0.72202125E+01 0.68546565E+02 1.615352 1.546903 -0.771143 2.533398 0.999821 3.134303 8.409775 0.519114 1.242818 -0.719777 0.027019 0.020994 -0.023573 0.041551 0.009154 -0.011988 -0.001776 -0.000637 -0.007578 -0.014498 -0.001577 0.016075 1.625763 1.711887 0.282739 -0.234657 1.607840 -0.140128 1.557562 0.000250 10 H 8.500823 0.749893 4.651957 0.118738 0.982772 0.69704428E+01 0.67505339E+02 1.748220 1.629474 -1.386380 2.217457 0.993467 3.931996 11.702865 0.442754 1.428453 -0.675490 0.002284 0.028276 0.014652 0.031928 0.002718 -0.004595 0.008341 0.003292 -0.007391 -0.011732 0.004409 0.007323 1.816545 1.538630 0.069351 0.033269 2.377365 0.302539 1.533640 0.000019 11 H 5.610842 8.356008 2.879633 0.114493 1.030765 0.77917828E+01 0.75498983E+02 1.656309 1.607847 -0.668737 2.558488 0.999807 3.325605 9.055196 0.508064 1.244182 -0.718592 0.007966 0.018947 0.030098 0.036446 0.000518 0.004965 0.002937 -0.005028 0.023236 -0.007982 -0.002098 0.010080 1.668148 1.383520 0.020314 -0.082348 1.570925 0.416631 2.049997 0.009989 12 H 4.654802 7.986632 1.674389 0.114846 1.038396 0.79476837E+01 0.77912674E+02 1.703518 1.654793 -0.753001 2.520350 0.999081 3.467502 9.707080 0.483571 1.292046 -0.707085 -0.034335 0.005733 -0.016838 0.038669 0.000289 0.005861 -0.006263 0.008738 -0.012446 -0.010861 0.001283 0.009577 1.719717 2.274381 -0.065413 0.230884 1.352629 -0.007386 1.532139 0.003641 13 H 5.342783 5.829691 1.660172 0.096642 0.949298 0.72608352E+01 0.70393629E+02 1.660163 1.623346 -1.065940 2.357676 0.994537 3.790114 10.955253 0.464186 1.361028 -0.689972 -0.020668 -0.019478 -0.016952 0.033075 0.002657 0.002402 0.009335 0.007926 -0.022391 -0.013869 0.003304 0.010565 1.669230 1.706274 0.356821 0.264846 1.692947 0.217491 1.608468 0.007903 14 H 5.861645 6.118516 3.126052 0.108208 1.091136 0.83229341E+01 0.81771567E+02 1.704458 1.650605 -0.641465 2.568337 0.999864 3.346339 9.096822 0.507854 1.227555 -0.722905 0.000488 -0.007292 0.038105 0.038799 0.001442 -0.000148 -0.004165 0.007189 0.039079 -0.011074 -0.002689 0.013763 1.721627 1.453073 0.028029 -0.172440 1.538441 -0.314930 2.173367 0.002823 15 H 2.127219 0.771119 6.030959 0.300257 0.657120 0.41823957E+01 0.35826679E+02 1.375979 1.293171 -1.277462 2.358083 0.998348 2.931537 8.340461 0.476877 1.499401 -0.664039 0.018405 0.019227 -0.005160 0.027112 -0.002885 0.006022 -0.012191 0.017375 -0.039553 -0.021378 0.003187 0.018192 1.415734 1.517914 0.428051 -0.077002 1.607614 -0.149511 1.121675 0.001556 16 H 0.746655 11.400007 7.277272 0.304027 0.607444 0.38907215E+01 0.32718142E+02 1.308591 1.250984 -1.069545 2.461762 0.999757 2.809312 7.908865 0.482884 1.508358 -0.663317 -0.009003 -0.024419 0.010128 0.027927 0.013289 0.010649 -0.005226 0.016673 -0.016042 -0.020031 -0.000343 0.020375 1.329668 1.097713 -0.041295 0.002572 1.566698 -0.320413 1.324594 0.000866 17 H 4.960827 10.488471 10.943552 0.122922 1.047052 0.72905501E+01 0.71560342E+02 1.838036 1.676915 -1.546679 2.145795 0.992162 4.020365 12.133764 0.431421 1.446416 -0.671897 -0.028884 0.007045 -0.019667 0.035647 -0.005820 0.003468 0.003013 0.011190 0.011818 -0.011189 0.003586 0.007602 1.942727 2.481368 -0.245748 0.468452 1.562592 -0.188335 1.784220 0.000002 18 H 5.173664 10.210141 13.361938 0.138145 1.129467 0.83891318E+01 0.83791377E+02 1.832837 1.729405 -1.147245 2.355028 0.996107 3.525378 10.131421 0.458687 1.336926 -0.697458 -0.029176 0.006951 0.026676 0.040140 -0.006070 -0.008187 -0.000275 0.007955 0.010569 -0.010574 -0.001437 0.012012 1.861264 2.206721 -0.020492 -0.400507 1.529947 -0.080096 1.847124 0.000288 19 H 4.069212 6.698945 5.053179 0.139760 1.001345 0.72202039E+01 0.68546458E+02 1.615350 1.546902 -0.771143 2.533398 0.999821 3.134301 8.409766 0.519115 1.242817 -0.719778 0.027019 -0.020994 0.023573 0.041551 -0.009154 0.011988 -0.001776 -0.000637 -0.007578 -0.014498 -0.001577 0.016075 1.625761 1.711885 -0.282739 0.234656 1.607839 -0.140128 1.557561 0.000251 20 H 2.748473 5.731899 3.246103 0.118738 0.982772 0.69704427E+01 0.67505336E+02 1.748219 1.629474 -1.386379 2.217458 0.993467 3.931996 11.702864 0.442754 1.428453 -0.675490 0.002284 -0.028276 -0.014652 0.031928 -0.002719 0.004595 0.008341 0.003292 -0.007391 -0.011732 0.004409 0.007323 1.816545 1.538630 -0.069351 -0.033269 2.377365 0.302539 1.533640 0.000019 21 H 11.363192 12.147184 5.018427 0.114494 1.030764 0.77917745E+01 0.75498888E+02 1.656308 1.607846 -0.668739 2.558488 0.999807 3.325603 9.055192 0.508063 1.244182 -0.718592 0.007966 -0.018946 -0.030098 0.036446 -0.000518 -0.004965 0.002937 -0.005028 0.023236 -0.007982 -0.002099 0.010080 1.668147 1.383520 -0.020314 0.082348 1.570925 0.416631 2.049997 0.009989 22 H 10.407152 12.516559 6.223671 0.114846 1.038395 0.79476781E+01 0.77912609E+02 1.703517 1.654793 -0.753002 2.520350 0.999081 3.467500 9.707075 0.483571 1.292046 -0.707085 -0.034335 -0.005733 0.016838 0.038669 -0.000289 -0.005861 -0.006263 0.008738 -0.012446 -0.010861 0.001283 0.009577 1.719717 2.274381 0.065413 -0.230884 1.352629 -0.007387 1.532139 0.003641 23 H 11.095133 0.652101 6.237888 0.096642 0.949296 0.72608163E+01 0.70393402E+02 1.660161 1.623345 -1.065940 2.357676 0.994537 3.790108 10.955233 0.464186 1.361029 -0.689972 -0.020668 0.019478 0.016952 0.033075 -0.002657 -0.002401 0.009334 0.007927 -0.022391 -0.013869 0.003304 0.010565 1.669228 1.706272 -0.356821 -0.264845 1.692946 0.217491 1.608466 0.007902 24 H 0.109295 0.363276 4.772008 0.108208 1.091136 0.83229344E+01 0.81771573E+02 1.704458 1.650605 -0.641465 2.568336 0.999864 3.346338 9.096820 0.507854 1.227556 -0.722905 0.000488 0.007292 -0.038105 0.038799 -0.001442 0.000148 -0.004165 0.007189 0.039079 -0.011074 -0.002689 0.013763 1.721627 1.453073 -0.028030 0.172440 1.538442 -0.314931 2.173367 0.002823 25 H 3.625131 7.252910 13.929019 0.300258 0.657128 0.41824598E+01 0.35827365E+02 1.375989 1.293179 -1.277482 2.358071 0.998348 2.931560 8.340542 0.476877 1.499398 -0.664039 -0.018405 0.019227 -0.005160 0.027112 0.002885 -0.006023 -0.012192 0.017375 -0.039556 -0.021380 0.003187 0.018192 1.415745 1.517927 -0.428056 0.077003 1.607627 -0.149513 1.121682 0.001556 26 H 5.005695 3.860398 15.175332 0.304028 0.607451 0.38907759E+01 0.32718710E+02 1.308599 1.250991 -1.069553 2.461756 0.999757 2.809330 7.908925 0.482884 1.508354 -0.663318 0.009003 -0.024419 0.010128 0.027927 -0.013289 -0.010650 -0.005226 0.016674 -0.016043 -0.020032 -0.000343 0.020376 1.329677 1.097719 0.041295 -0.002572 1.566709 -0.320417 1.324602 0.000868 27 H 0.791523 4.006679 3.045492 0.122921 1.047049 0.72905281E+01 0.71560074E+02 1.838033 1.676913 -1.546675 2.145797 0.992162 4.020359 12.133742 0.431421 1.446417 -0.671897 0.028884 0.007045 -0.019667 0.035647 0.005820 -0.003468 0.003013 0.011190 0.011818 -0.011189 0.003586 0.007603 1.942724 2.481365 0.245747 -0.468451 1.562590 -0.188334 1.784218 0.000002 28 H 0.578686 3.728350 5.463878 0.138144 1.129464 0.83891004E+01 0.83790976E+02 1.832833 1.729401 -1.147238 2.355032 0.996107 3.525371 10.131392 0.458687 1.336926 -0.697459 0.029176 0.006951 0.026676 0.040140 0.006070 0.008187 -0.000275 0.007955 0.010570 -0.010574 -0.001437 0.012012 1.861260 2.206716 0.020493 0.400505 1.529944 -0.080095 1.847120 0.000288 29 H 1.683138 -0.840663 12.951239 0.139759 1.001343 0.72201828E+01 0.68546199E+02 1.615347 1.546899 -0.771142 2.533399 0.999821 3.134297 8.409748 0.519115 1.242816 -0.719778 -0.027019 -0.020993 0.023574 0.041551 0.009154 -0.011988 -0.001776 -0.000637 -0.007578 -0.014498 -0.001577 0.016075 1.625758 1.711882 0.282738 -0.234656 1.607836 -0.140128 1.557558 0.000251 30 H 3.003877 12.213690 11.144163 0.118738 0.982773 0.69704491E+01 0.67505411E+02 1.748220 1.629475 -1.386380 2.217457 0.993467 3.931997 11.702866 0.442754 1.428452 -0.675490 -0.002284 -0.028276 -0.014652 0.031928 0.002719 -0.004595 0.008341 0.003292 -0.007391 -0.011732 0.004409 0.007323 1.816545 1.538630 0.069351 0.033269 2.377366 0.302539 1.533640 0.000019 31 H 5.893858 4.607575 12.916487 0.114492 1.030770 0.77918324E+01 0.75499555E+02 1.656311 1.607849 -0.668731 2.558489 0.999807 3.325616 9.055220 0.508065 1.244177 -0.718593 -0.007966 -0.018946 -0.030098 0.036446 0.000518 0.004965 0.002937 -0.005028 0.023236 -0.007982 -0.002098 0.010080 1.668150 1.383522 0.020313 -0.082348 1.570927 0.416632 2.050000 0.009988 32 H 6.849898 4.976951 14.121731 0.114846 1.038394 0.79476640E+01 0.77912426E+02 1.703515 1.654790 -0.752999 2.520352 0.999081 3.467498 9.707063 0.483572 1.292045 -0.707085 0.034336 -0.005733 0.016838 0.038670 0.000289 0.005861 -0.006263 0.008737 -0.012446 -0.010861 0.001283 0.009577 1.719714 2.274376 -0.065412 0.230883 1.352628 -0.007386 1.532137 0.003641 33 H 6.161917 7.133892 14.135948 0.096641 0.949299 0.72608401E+01 0.70393656E+02 1.660160 1.623344 -1.065926 2.357681 0.994537 3.790110 10.955223 0.464188 1.361024 -0.689973 0.020669 0.019478 0.016952 0.033075 0.002657 0.002401 0.009335 0.007926 -0.022390 -0.013869 0.003304 0.010565 1.669227 1.706272 0.356820 0.264845 1.692945 0.217490 1.608465 0.007903 34 H 5.643055 6.845067 12.670068 0.108208 1.091137 0.83229396E+01 0.81771634E+02 1.704458 1.650605 -0.641465 2.568336 0.999864 3.346341 9.096828 0.507854 1.227555 -0.722905 -0.000488 0.007292 -0.038105 0.038800 0.001442 -0.000148 -0.004165 0.007189 0.039079 -0.011074 -0.002689 0.013763 1.721627 1.453073 0.028029 -0.172440 1.538442 -0.314930 2.173366 0.002823 35 H 9.377481 12.192464 9.765161 0.300257 0.657126 0.41824397E+01 0.35827147E+02 1.375986 1.293176 -1.277474 2.358076 0.998348 2.931552 8.340512 0.476877 1.499399 -0.664039 -0.018405 -0.019227 0.005160 0.027112 -0.002885 0.006023 -0.012191 0.017375 -0.039555 -0.021379 0.003187 0.018192 1.415742 1.517922 0.428055 -0.077003 1.607623 -0.149512 1.121680 0.001556 36 H 10.758045 1.563576 8.518848 0.304027 0.607447 0.38907490E+01 0.32718425E+02 1.308595 1.250987 -1.069549 2.461759 0.999757 2.809320 7.908889 0.482885 1.508355 -0.663318 0.009003 0.024419 -0.010128 0.027927 0.013289 0.010650 -0.005226 0.016673 -0.016043 -0.020032 -0.000343 0.020375 1.329672 1.097716 -0.041295 0.002572 1.566703 -0.320415 1.324597 0.000867 37 H 6.543873 2.475112 4.852568 0.122922 1.047047 0.72905062E+01 0.71559807E+02 1.838031 1.676911 -1.546674 2.145798 0.992162 4.020353 12.133721 0.431421 1.446417 -0.671897 0.028884 -0.007045 0.019667 0.035647 -0.005820 0.003468 0.003013 0.011190 0.011818 -0.011189 0.003586 0.007603 1.942721 2.481360 -0.245747 0.468450 1.562588 -0.188334 1.784216 0.000002 38 H 6.331036 2.753442 2.434182 0.138144 1.129468 0.83891341E+01 0.83791396E+02 1.832836 1.729404 -1.147245 2.355028 0.996107 3.525378 10.131417 0.458687 1.336925 -0.697459 0.029176 -0.006951 -0.026676 0.040140 -0.006070 -0.008187 -0.000275 0.007955 0.010569 -0.010574 -0.001437 0.012012 1.861264 2.206721 -0.020492 -0.400506 1.529947 -0.080096 1.847124 0.000288 39 H 7.435488 6.264638 10.742941 0.139760 1.001344 0.72201988E+01 0.68546394E+02 1.615349 1.546901 -0.771143 2.533398 0.999821 3.134300 8.409761 0.519115 1.242817 -0.719778 -0.027019 0.020994 -0.023573 0.041551 -0.009154 0.011988 -0.001776 -0.000637 -0.007578 -0.014498 -0.001577 0.016075 1.625761 1.711884 -0.282739 0.234656 1.607838 -0.140128 1.557560 0.000251 40 H 8.756227 7.231684 12.550017 0.118738 0.982771 0.69704357E+01 0.67505251E+02 1.748219 1.629474 -1.386377 2.217459 0.993467 3.931993 11.702853 0.442754 1.428453 -0.675490 -0.002284 0.028276 0.014652 0.031928 -0.002719 0.004595 0.008341 0.003292 -0.007391 -0.011732 0.004409 0.007323 1.816544 1.538629 -0.069351 -0.033269 2.377364 0.302539 1.533639 0.000019 41 H 0.141508 0.816399 10.777693 0.114493 1.030768 0.77918108E+01 0.75499313E+02 1.656311 1.607849 -0.668736 2.558488 0.999807 3.325611 9.055212 0.508064 1.244180 -0.718592 -0.007966 0.018946 0.030098 0.036446 -0.000518 -0.004965 0.002937 -0.005028 0.023236 -0.007982 -0.002098 0.010080 1.668149 1.383522 -0.020314 0.082348 1.570927 0.416632 2.049999 0.009989 42 H 1.097548 0.447024 9.572449 0.114846 1.038394 0.79476678E+01 0.77912479E+02 1.703516 1.654791 -0.753000 2.520351 0.999081 3.467498 9.707066 0.483572 1.292046 -0.707085 0.034335 0.005733 -0.016838 0.038669 -0.000289 -0.005861 -0.006263 0.008738 -0.012446 -0.010861 0.001283 0.009577 1.719715 2.274379 0.065413 -0.230884 1.352628 -0.007387 1.532138 0.003641 43 H 0.409567 12.311482 9.558232 0.096642 0.949296 0.72608119E+01 0.70393325E+02 1.660158 1.623342 -1.065928 2.357681 0.994537 3.790103 10.955204 0.464188 1.361026 -0.689972 0.020669 -0.019478 -0.016952 0.033075 -0.002657 -0.002401 0.009335 0.007926 -0.022390 -0.013869 0.003304 0.010565 1.669225 1.706269 -0.356820 -0.264844 1.692943 0.217490 1.608463 0.007903 44 H 11.395405 12.600307 11.024112 0.108208 1.091138 0.83229468E+01 0.81771723E+02 1.704459 1.650606 -0.641466 2.568336 0.999864 3.346341 9.096829 0.507854 1.227555 -0.722905 -0.000488 -0.007292 0.038105 0.038799 -0.001442 0.000148 -0.004165 0.007189 0.039079 -0.011074 -0.002689 0.013763 1.721628 1.453074 -0.028030 0.172440 1.538443 -0.314931 2.173367 0.002823 45 C 1.224100 9.140325 12.963876 -0.087263 40.471315 0.53051726E+03 0.13008344E+05 10.155941 7.647209 -0.011253 1.973361 0.999266 29.189230 83.569557 0.604291 0.413369 -1.074401 -0.020048 -0.003713 -0.034728 0.040271 -0.003047 -0.025797 0.004375 -0.021417 -0.056512 -0.037368 0.013444 0.023924 11.805252 11.189341 0.393842 2.267841 6.206467 -2.969289 18.019948 0.072292 46 C 0.020708 9.088350 12.316235 -0.107547 36.329643 0.47569309E+03 0.11565408E+05 9.874139 7.508597 -0.432488 1.831020 0.998233 31.020687 94.030777 0.566826 0.444449 -1.035477 0.015127 -0.008846 -0.015036 0.023090 0.001303 -0.003908 0.028064 -0.092777 -0.002882 -0.046426 -0.013401 0.059827 11.352869 13.516081 1.734268 -1.237577 6.467205 -2.862755 14.075321 0.027457 47 C 0.143809 9.256386 10.916699 -0.119885 33.833251 0.44298727E+03 0.10546681E+05 9.268079 7.141154 -0.113683 1.936532 0.998957 30.216528 89.704640 0.595943 0.431695 -1.046351 0.008557 -0.026424 0.012109 0.030299 0.004470 0.009214 0.009785 -0.075464 -0.007040 -0.038933 -0.002706 0.041639 10.515611 12.309291 1.515161 -1.520924 6.123382 -2.601331 13.114161 0.011451 48 C 1.438087 9.457120 10.515477 -0.088626 43.423803 0.52113477E+03 0.12719748E+05 10.685262 7.575758 -0.021046 1.971791 0.999387 29.139597 83.200683 0.607637 0.412984 -1.074791 -0.013694 -0.025585 0.032854 0.043835 0.007176 0.022055 0.018551 -0.007986 -0.023313 -0.029300 -0.002652 0.031953 13.179434 13.500995 2.671886 -6.039274 7.366709 -4.422811 18.670598 0.070742 49 C 1.525523 9.062318 14.421858 0.575205 24.775259 0.25999275E+03 0.54330338E+04 7.779279 5.728167 -0.063969 2.033960 0.999446 22.562121 63.327808 0.619332 0.473262 -1.019723 -0.003358 0.004761 0.061089 0.061367 0.016694 0.007668 0.005922 -0.161571 -0.163138 -0.062004 -0.047949 0.109953 8.976354 11.628497 -0.578884 -0.321667 4.624952 -1.043384 10.675614 -0.006899 50 C 1.940843 9.760027 9.153852 0.565448 24.107190 0.26246762E+03 0.55008138E+04 7.684005 5.753117 0.020614 2.058281 0.999676 22.777603 64.142538 0.618006 0.472892 -1.019355 0.035644 -0.008233 -0.045560 0.058429 -0.047883 -0.014327 0.013037 -0.095613 -0.170991 -0.061924 -0.036224 0.098148 8.911439 9.437985 1.994242 -1.588284 5.441483 -1.542223 11.854848 -0.005758 51 C 8.790741 12.056867 3.017059 -0.076007 47.793087 0.52471913E+03 0.12844983E+05 11.516446 7.652772 -0.095752 1.954695 0.999074 29.042312 83.379208 0.597802 0.418545 -1.069887 -0.012770 0.033912 0.002487 0.036322 0.001865 -0.003511 -0.021151 0.009108 0.027190 -0.023033 -0.000634 0.023667 15.359068 9.326402 -3.162790 -4.805214 19.885366 11.008584 16.865438 0.062555 52 C 9.147387 13.347954 3.293491 -0.120523 32.342955 0.42533470E+03 0.99866759E+04 8.920397 6.948602 0.042608 1.989814 0.999243 29.495977 85.906597 0.612803 0.425692 -1.053943 -0.025035 0.005023 -0.004477 0.025923 -0.005431 0.005245 -0.007436 0.021914 0.046742 -0.021068 0.001505 0.019563 10.204927 8.392835 0.206139 -2.995395 12.074811 3.721802 10.147136 0.014454 53 C 8.382324 -0.114680 4.329716 -0.117733 34.038359 0.45916966E+03 0.11039642E+05 9.385649 7.324110 -0.188737 1.913723 0.998166 30.408386 90.964929 0.581509 0.438094 -1.041640 -0.001759 -0.016550 -0.017462 0.024123 -0.012010 0.015695 -0.002147 0.041005 0.055954 -0.033176 0.000746 0.032430 10.741904 9.880942 0.263737 -3.666027 12.282174 2.939662 10.062596 0.016504 54 C 7.444691 13.041585 4.811498 -0.090265 43.122635 0.52817384E+03 0.12968041E+05 10.744070 7.701169 0.014573 1.988574 0.999339 29.223330 84.390002 0.592435 0.421083 -1.066849 0.025633 0.008750 -0.030451 0.040754 -0.005452 0.022087 0.003116 -0.025993 -0.015179 -0.030831 0.013844 0.016987 13.300995 14.881766 0.227517 -8.804703 9.587026 2.028082 15.434192 0.063223 55 C 9.386685 11.075319 2.075610 0.536578 26.537554 0.27642867E+03 0.58829880E+04 8.309824 5.925767 -0.114298 2.006940 0.999209 23.498249 67.203558 0.604163 0.476362 -1.015067 0.015737 -0.026316 -0.021991 0.037733 -0.019305 0.073121 -0.033502 0.052960 0.014863 -0.064938 -0.033853 0.098792 10.356778 7.169401 -1.244887 -3.381245 12.698900 5.368272 11.202033 -0.007288 56 C 6.472544 13.214526 5.914067 0.612554 23.988381 0.23999322E+03 0.49379128E+04 7.718115 5.542083 0.015444 2.071042 0.999493 22.179306 62.686825 0.620274 0.479931 -1.011600 -0.038632 0.007171 0.046497 0.060875 -0.030778 0.070627 -0.039497 0.050326 0.026395 -0.060782 -0.043202 0.103983 9.175189 9.201256 1.708856 -3.819236 9.436100 1.206969 8.888211 -0.004598 57 C 7.579296 7.482400 1.017270 0.656632 20.302973 0.22346807E+03 0.45049689E+04 6.868575 5.321143 0.213252 2.148404 0.999884 21.120470 58.591146 0.639447 0.475144 -1.016762 0.021655 0.005336 0.005858 0.023059 0.003511 0.010154 0.015275 0.009000 0.030147 -0.018100 -0.005057 0.023158 7.715100 10.124766 0.734594 -2.875534 7.097275 -1.885678 5.923260 -0.004834 58 C 5.548717 7.881190 2.034540 -0.052991 22.195583 0.34581516E+03 0.77036841E+04 6.903402 6.193630 0.175919 2.082884 0.999366 26.654805 75.410592 0.660958 0.415985 -1.060927 0.086601 -0.004155 -0.056341 0.103399 0.007611 -0.026857 -0.051569 -0.037397 -0.081281 -0.063740 -0.004070 0.067810 7.240912 8.550651 -0.229203 -1.671548 6.400128 0.210489 6.771958 0.009395 59 C 5.915717 6.397941 2.198820 -0.057929 23.173040 0.37076692E+03 0.84268323E+04 7.201364 6.495145 -0.053663 2.000175 0.998557 27.469393 79.177085 0.631589 0.426686 -1.051437 0.082841 0.041552 -0.033367 0.098502 -0.027891 -0.029192 -0.002025 0.044333 -0.133457 -0.055227 -0.008749 0.063976 7.567626 8.484107 1.063342 -1.353859 7.603087 -1.073009 6.615684 0.008969 60 C 6.976450 10.305050 10.730304 -0.087264 40.471325 0.53051753E+03 0.13008351E+05 10.155937 7.647207 -0.011251 1.973361 0.999266 29.189241 83.569567 0.604291 0.413368 -1.074401 -0.020048 0.003712 0.034728 0.040271 0.003046 0.025797 0.004374 -0.021417 -0.056512 -0.037368 0.013444 0.023924 11.805247 11.189339 -0.393844 -2.267839 6.206464 -2.969283 18.019937 0.072292 61 C 5.773058 10.357025 11.377945 -0.107547 36.329655 0.47569326E+03 0.11565413E+05 9.874140 7.508598 -0.432489 1.831020 0.998233 31.020696 94.030808 0.566826 0.444449 -1.035477 0.015127 0.008847 0.015036 0.023090 -0.001303 0.003908 0.028064 -0.092777 -0.002882 -0.046426 -0.013401 0.059827 11.352871 13.516086 -1.734270 1.237578 6.467207 -2.862755 14.075321 0.027457 62 C 5.896159 10.188989 12.777481 -0.119885 33.833212 0.44298674E+03 0.10546664E+05 9.268070 7.141148 -0.113677 1.936534 0.998957 30.216500 89.704512 0.595944 0.431695 -1.046351 0.008557 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1.056087 9.284843 0.209878 136 O 0.699486 6.204626 1.366996 -0.499886 39.424705 0.57990663E+03 0.14211308E+05 9.280645 7.551748 -0.001127 2.076679 0.992204 26.895585 71.451067 0.677738 0.368781 -1.131019 -0.008236 0.045881 0.026730 0.053734 0.009700 -0.030127 -0.004141 -0.030919 -0.022074 -0.040096 0.010419 0.029677 10.479326 7.311976 0.070421 0.007563 13.913390 4.475501 10.212611 0.144276 137 O 11.459832 8.265943 1.760162 -0.530508 42.226610 0.56840391E+03 0.13891551E+05 9.821232 7.490879 0.073775 2.085884 0.994361 27.522111 73.563400 0.676975 0.370203 -1.127350 0.020016 -0.034773 0.023486 0.046491 -0.021693 -0.034103 -0.019434 -0.014358 -0.074427 -0.057420 0.021527 0.035893 11.677232 13.708823 -6.506706 4.318618 12.228909 -2.805804 9.093965 0.123599 138 O 2.880777 12.831598 7.528431 -0.605759 41.264358 0.59223542E+03 0.14550376E+05 9.427958 7.523827 0.311188 2.155878 0.995191 27.807020 73.312668 0.695523 0.358438 -1.142190 -0.003252 0.018276 -0.008974 0.020619 -0.026281 0.027254 0.014833 0.088293 0.103493 -0.073128 0.014560 0.058568 10.786105 16.132442 -2.752094 4.824571 7.327010 -1.175348 8.898863 0.001875 139 O 10.972032 3.802796 0.589669 -0.460499 37.110784 0.49846019E+03 0.11781064E+05 8.946592 6.995421 0.090116 2.106043 0.994973 26.422168 69.303350 0.703920 0.368153 -1.129652 -0.048013 -0.024296 0.028171 0.060739 -0.012775 -0.015526 0.003473 0.019300 -0.090054 -0.034119 -0.000608 0.034728 10.380526 13.507622 0.703142 -5.881696 6.110802 -0.500728 11.523155 0.217103 140 O 8.793042 3.990543 1.025168 -0.453548 28.340123 0.39981201E+03 0.89183523E+04 7.326313 6.140609 0.868213 2.350286 0.999052 25.793802 65.144677 0.776388 0.353670 -1.144152 0.037412 -0.011283 -0.004425 0.039326 -0.017178 -0.007343 0.015779 0.006609 -0.222507 -0.076633 0.020145 0.056488 8.061841 12.627934 -1.479169 1.878071 5.599417 -0.566536 5.958174 0.188980 141 O 8.365067 2.762468 6.694238 -0.547985 40.563720 0.58873837E+03 0.14511177E+05 9.520076 7.618320 0.065893 2.076148 0.993980 27.945496 74.939630 0.672200 0.369681 -1.128085 0.030748 0.038069 -0.010665 0.050084 0.018236 0.013404 0.021689 0.023945 -0.165245 -0.061866 0.007890 0.053975 10.950396 15.513637 3.931438 -2.952252 8.048205 -1.663801 9.289344 0.131292 142 O 10.309362 3.369854 7.613730 -0.425097 24.184141 0.36836177E+03 0.80476803E+04 6.537656 5.885872 0.907498 2.382126 0.998306 25.047732 62.541343 0.794935 0.352678 -1.145318 -0.031960 0.008860 -0.022333 0.039984 -0.014869 0.025502 -0.009242 -0.008829 -0.031204 -0.031045 -0.002772 0.033817 6.808094 5.910781 0.202179 1.689034 5.227262 0.084477 9.286240 0.196632 143 O 2.525282 3.082326 13.670278 -0.507230 35.077080 0.54257986E+03 0.13138321E+05 8.730094 7.360090 0.086771 2.082840 0.995447 27.707489 74.290922 0.675610 0.374398 -1.121514 0.000619 -0.017442 -0.021393 0.027609 0.019661 0.023010 -0.019525 -0.055604 -0.130513 -0.060688 0.003375 0.057314 9.864317 6.944407 1.231584 -0.263850 14.768975 3.434533 7.879570 0.155875 144 O 1.232153 1.525210 14.535590 -0.438934 27.006729 0.40948375E+03 0.91986962E+04 7.119683 6.233058 0.484771 2.234029 0.997150 25.715737 65.405442 0.766337 0.355793 -1.141218 0.015515 -0.013295 -0.012033 0.023712 -0.014087 -0.025577 -0.034705 0.022214 0.038213 -0.052336 0.010425 0.041911 7.725460 7.623848 -0.068584 -3.223485 6.267706 1.056083 9.284825 0.209887 145 O 5.052864 12.686417 9.265056 -0.499885 39.424738 0.57990738E+03 0.14211329E+05 9.280644 7.551748 -0.001126 2.076679 0.992204 26.895599 71.451078 0.677739 0.368780 -1.131019 0.008236 0.045881 0.026730 0.053734 -0.009701 0.030128 -0.004139 -0.030921 -0.022073 -0.040097 0.010420 0.029677 10.479325 7.311975 -0.070422 -0.007564 13.913394 4.475498 10.212608 0.144280 146 O 5.797218 0.726335 9.658222 -0.530507 42.226621 0.56840409E+03 0.13891557E+05 9.821235 7.490881 0.073776 2.085884 0.994361 27.522114 73.563415 0.676975 0.370203 -1.127350 -0.020016 -0.034773 0.023486 0.046491 0.021693 0.034103 -0.019435 -0.014357 -0.074427 -0.057420 0.021528 0.035893 11.677236 13.708827 6.506708 -4.318622 12.228912 -2.805807 9.093969 0.123603 147 O 2.871573 5.291989 15.426491 -0.605758 41.264471 0.59223672E+03 0.14550420E+05 9.427984 7.523844 0.311168 2.155871 0.995191 27.807032 73.312794 0.695521 0.358439 -1.142189 0.003251 0.018276 -0.008974 0.020618 0.026281 -0.027252 0.014834 0.088292 0.103496 -0.073128 0.014562 0.058567 10.786137 16.132491 2.752110 -4.824588 7.327033 -1.175354 8.898887 0.001874 148 O 5.219682 2.678996 7.308391 -0.460497 37.110823 0.49846058E+03 0.11781078E+05 8.946610 6.995434 0.090109 2.106041 0.994973 26.422145 69.303363 0.703918 0.368154 -1.129651 -0.048013 0.024297 -0.028169 0.060738 0.012776 0.015523 0.003471 0.019296 -0.090049 -0.034117 -0.000608 0.034725 10.380549 13.507648 -0.703144 5.881713 6.110813 -0.500730 11.523186 0.217108 149 O 3.040692 2.491249 6.872892 -0.453551 28.340171 0.39981295E+03 0.89183752E+04 7.326301 6.140599 0.868225 2.350289 0.999052 25.793916 65.144894 0.776392 0.353668 -1.144154 0.037412 0.011282 0.004425 0.039326 0.017177 0.007338 0.015775 0.006611 -0.222538 -0.076641 0.020150 0.056491 8.061828 12.627912 1.479164 -1.878068 5.599407 -0.566534 5.958164 0.188975 150 O 2.612717 3.719323 1.203822 -0.547986 40.563792 0.58873969E+03 0.14511213E+05 9.520069 7.618314 0.065897 2.076148 0.993980 27.945566 74.939753 0.672202 0.369680 -1.128086 0.030747 -0.038069 0.010663 0.050083 -0.018234 -0.013399 0.021687 0.023941 -0.165271 -0.061872 0.007897 0.053974 10.950387 15.513626 -3.931434 2.952250 8.048200 -1.663801 9.289337 0.131289 151 O 4.557012 3.111938 0.284330 -0.425101 24.184238 0.36836354E+03 0.80477244E+04 6.537646 5.885862 0.907511 2.382128 0.998306 25.047914 62.541711 0.794941 0.352675 -1.145321 -0.031961 -0.008860 0.022330 0.039983 0.014880 -0.025515 -0.009236 -0.008843 -0.031197 -0.031060 -0.002768 0.033828 6.808084 5.910771 -0.202176 -1.689032 5.227255 0.084471 9.286226 0.196628 152 O 8.277632 2.341649 10.023902 -0.507232 35.077090 0.54257991E+03 0.13138318E+05 8.730077 7.360075 0.086782 2.082843 0.995447 27.707558 74.291028 0.675613 0.374397 -1.121515 0.000617 0.017441 0.021390 0.027606 -0.019660 -0.023019 -0.019525 -0.055611 -0.130514 -0.060695 0.003379 0.057316 9.864297 6.944393 -1.231584 0.263850 14.768946 3.434523 7.879553 0.155871 153 O 6.984503 3.898764 9.158590 -0.438937 27.006865 0.40948625E+03 0.91987638E+04 7.119689 6.233062 0.484777 2.234029 0.997150 25.715880 65.405781 0.766339 0.355791 -1.141220 0.015514 0.013291 0.012032 0.023708 0.014087 0.025576 -0.034706 0.022236 0.038235 -0.052340 0.010425 0.041915 7.725468 7.623855 0.068586 3.223491 6.267711 1.056086 9.284837 0.209881 154 O 10.805214 6.758957 14.429124 -0.499883 39.424628 0.57990523E+03 0.14211266E+05 9.280639 7.551744 -0.001130 2.076678 0.992204 26.895545 71.450969 0.677738 0.368781 -1.131018 0.008235 -0.045881 -0.026730 0.053734 0.009697 -0.030124 -0.004141 -0.030919 -0.022076 -0.040093 0.010419 0.029674 10.479320 7.311972 0.070422 0.007565 13.913384 4.475499 10.212605 0.144285 155 O 0.044868 4.697640 14.035958 -0.530505 42.226539 0.56840267E+03 0.13891516E+05 9.821236 7.490882 0.073772 2.085883 0.994361 27.522052 73.563289 0.676973 0.370204 -1.127349 -0.020017 0.034773 -0.023487 0.046492 -0.021691 -0.034101 -0.019429 -0.014362 -0.074422 -0.057415 0.021524 0.035891 11.677238 13.708833 -6.506709 4.318623 12.228912 -2.805805 9.093969 0.123609 156 O 8.623923 0.131985 8.267689 -0.605759 41.264443 0.59223651E+03 0.14550412E+05 9.427976 7.523840 0.311175 2.155874 0.995191 27.807033 73.312767 0.695522 0.358439 -1.142189 0.003252 -0.018276 0.008974 0.020618 -0.026281 0.027253 0.014834 0.088292 0.103494 -0.073128 0.014561 0.058567 10.786127 16.132476 -2.752102 4.824584 7.327025 -1.175351 8.898881 0.001874 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.893901 The total net atomic charge of the unit cell is -0.000004 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= 85300 The rms potential error without charges in kcal/mol is= 4.05642 The rms potential error with partial charges in kcal/mol is= 1.49015 The RRMSE value at monopole order= 0.36736 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.48758 The RRMSE value at monopole order with cloud penetration is= 0.36672 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.83119 The RRMSE value at dipole order= 0.20491 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.82758 The RRMSE value at dipole order with cloud penetration= 0.20402 ****************************************************** 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.