102 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.584200 0.000000 0.000000 }, { 5.292090 12.391008 0.000000 }, { 5.292089 1.208280 13.359276 }] Mn 7.224450 1.197769 8.167193 1.017339 Mn 7.224443 6.810155 11.871721 1.017348 Mn 13.943929 12.401519 5.192083 1.017096 Mn 13.943936 6.789133 1.487555 1.017336 Mn 8.272706 4.003962 10.019457 1.134831 Mn 12.895673 9.595326 3.339819 1.132210 H 8.697027 5.692636 6.838613 0.112117 H 10.208455 2.654611 4.635669 0.117329 H 9.810485 7.216036 5.474631 0.118009 H 11.380126 4.181574 3.338483 0.117072 H 6.290178 3.186038 12.648563 0.111075 H 10.249721 11.850803 11.851014 0.120358 H 8.697025 2.315288 13.200301 0.111009 H 4.916356 4.145033 2.043969 0.117256 H 9.810484 11.974616 1.205007 0.117529 H 6.088027 2.618070 3.341155 0.116997 H 6.290181 4.821886 7.390351 0.110845 H 15.541826 8.548129 8.187900 0.120199 H 12.471352 7.906652 6.520663 0.112159 H 10.959924 10.944677 8.723607 0.117317 H 11.357894 6.383252 7.884645 0.118029 H 9.788253 9.417714 10.020793 0.117070 H 14.878201 10.413250 0.710713 0.111118 H 10.918658 1.748485 1.508262 0.120372 H 12.471354 11.284000 0.158975 0.111052 H 16.252023 9.454255 11.315307 0.117249 H 11.357895 1.624672 12.154269 0.117551 H 15.080352 10.981218 10.018121 0.116992 H 14.878198 8.777402 5.968925 0.110892 H 5.626553 5.051159 5.171376 0.120210 C 8.648342 3.024433 6.751778 0.625525 C 9.346899 4.023913 5.883425 -0.036890 C 9.236822 5.380052 6.122556 -0.096264 C 10.141774 3.582387 4.824035 -0.102314 C 9.916328 6.286204 5.318328 -0.098515 C 10.833980 4.496153 4.049197 -0.099089 C 10.746130 5.859727 4.288328 -0.023096 C 11.541004 6.833818 3.468068 0.617831 C 6.157878 1.481882 10.616617 0.601024 C 5.690056 1.353345 12.031364 -0.019636 C 5.882687 2.378101 12.935787 -0.102008 C 10.387314 12.566462 12.461533 -0.104899 C 8.648336 4.983491 13.287136 0.623569 C 4.054804 2.775731 0.796213 -0.034744 C 3.944730 1.419592 0.557082 -0.095200 C 4.849676 3.217257 1.855603 -0.103838 C 4.624236 0.513440 1.361310 -0.099098 C 5.541883 2.303491 2.630441 -0.098777 C 5.454036 0.939917 2.391310 -0.022491 C 11.540999 12.356834 3.211570 0.617714 C 6.157875 6.526042 9.422297 0.598294 C 5.690055 6.654579 8.007550 -0.018906 C 5.882688 5.629823 7.103127 -0.100988 C 15.679422 7.832470 7.577381 -0.105473 C 12.520037 10.574855 6.607498 0.625370 C 11.821480 9.575375 7.475851 -0.036753 C 11.931557 8.219236 7.236720 -0.096240 C 11.026605 10.016901 8.535241 -0.102362 C 11.252051 7.313084 8.040948 -0.098496 C 10.334399 9.103135 9.310079 -0.099055 C 10.422249 7.739561 9.070948 -0.023198 C 9.627375 6.765470 9.891208 0.618056 C 15.010501 12.117406 2.742659 0.600802 C 15.478323 12.245943 1.327912 -0.019464 C 15.285692 11.221187 0.423489 -0.102002 C 10.781065 1.032826 0.897743 -0.104904 C 12.520043 8.615797 0.072140 0.623393 C 17.113575 10.823557 12.563063 -0.034598 C 17.223649 12.179696 12.802194 -0.095170 C 16.318703 10.382031 11.503673 -0.103885 C 16.544143 13.085848 11.997966 -0.099088 C 15.626496 11.295797 10.728835 -0.098751 C 15.714343 12.659371 10.967966 -0.022606 C 9.627380 1.242454 10.147706 0.617931 C 4.426304 7.073246 3.936979 0.598058 C 4.894124 6.944709 5.351726 -0.018753 C 15.285691 7.969465 6.256149 -0.100974 C 5.488957 5.766818 5.781895 -0.105486 O 8.137124 3.377918 7.844700 -0.577519 O 8.529801 1.835957 6.351133 -0.576442 O 12.204634 6.324311 2.550286 -0.569717 O 11.513483 8.051591 3.796706 -0.573163 O 11.319784 12.897123 9.853802 -0.543994 O 6.668036 2.573172 10.234541 -0.601359 O 8.137120 4.630006 12.194214 -0.576080 O 3.237703 4.963687 0.328505 -0.576363 O 6.912538 0.475333 4.129352 -0.569387 O 11.513482 11.139061 2.882932 -0.573143 O 16.611888 7.501809 10.185112 -0.542099 O 6.668034 5.434752 9.804373 -0.600744 O 13.031255 10.221370 5.514576 -0.577110 O 12.638578 11.763331 7.008143 -0.576613 O 8.963745 7.274977 10.808990 -0.569655 O 9.654896 5.547697 9.562570 -0.573462 O 9.848595 0.702165 3.505474 -0.544176 O 14.500343 11.026116 3.124735 -0.601023 O 13.031259 8.969282 1.165062 -0.575676 O 17.930676 8.635601 13.030771 -0.576499 O 14.255841 13.123955 9.229924 -0.569299 O 9.654897 2.460227 10.476344 -0.573417 O 4.556491 6.097479 3.174164 -0.542214 O 14.500345 8.164536 3.554903 -0.600370 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 7.224450 1.197769 8.167193 1.017339 158.715906 0.36845773E+04 0.13831379E+06 23.057023 19.189448 0.191506 1.847954 0.999956 53.992720 157.925450 0.435371 0.374773 -1.167549 -0.007662 -0.040512 -0.034659 0.053862 -0.065624 0.051137 -0.036375 0.009436 -0.038850 -0.062547 -0.042609 0.105155 27.343603 19.067788 3.094426 -2.749497 27.197057 3.884718 35.765963 4.748425 2 Mn 7.224443 6.810155 11.871721 1.017348 158.755091 0.36855749E+04 0.13836127E+06 23.060916 19.192158 0.190349 1.847594 0.999955 53.998674 157.951060 0.435335 0.374778 -1.167540 -0.007857 0.040095 0.034818 0.053681 0.065227 -0.050530 -0.036636 0.008577 -0.038497 -0.061929 -0.042626 0.104555 27.348920 19.070920 -3.091741 2.747597 27.196714 3.890346 35.779127 4.750166 3 Mn 13.943929 12.401519 5.192083 1.017096 158.755333 0.36856762E+04 0.13836600E+06 23.061023 19.192488 0.191260 1.847835 0.999956 53.999146 157.952889 0.435329 0.374780 -1.167538 0.007486 0.040541 0.034522 0.053771 -0.065450 0.051029 -0.036253 0.009184 -0.038671 -0.062442 -0.042423 0.104865 27.348646 19.071205 3.095164 -2.750231 27.201631 3.885479 35.773100 4.748997 4 Mn 13.943936 6.789133 1.487555 1.017336 158.761050 0.36857099E+04 0.13836740E+06 23.061252 19.192281 0.190442 1.847616 0.999955 54.000274 157.955559 0.435342 0.374769 -1.167549 0.007862 -0.040079 -0.034786 0.053649 0.065205 -0.050633 -0.036542 0.008561 -0.038584 -0.061995 -0.042559 0.104554 27.349495 19.071511 -3.091751 2.747747 27.196718 3.890455 35.780255 4.749930 5 Mn 8.272706 4.003962 10.019457 1.134831 157.663085 0.29426860E+04 0.10512236E+06 24.130369 18.275253 -0.017320 1.806727 0.999869 51.728624 150.836331 0.402848 0.425612 -1.123517 -0.024738 0.000089 0.000493 0.024743 0.000290 -0.000060 -0.012602 0.177059 0.101681 -0.106607 0.035024 0.071583 30.542576 20.261366 0.001251 -0.000707 42.255802 -0.695556 29.110560 4.702531 6 Mn 12.895673 9.595326 3.339819 1.132210 157.756742 0.29448950E+04 0.10522741E+06 24.146657 18.287411 -0.018841 1.806075 0.999868 51.753159 150.956604 0.402514 0.425859 -1.123286 0.024690 -0.000082 -0.000487 0.024695 0.000273 -0.000066 -0.012673 0.177012 0.101045 -0.106493 0.034827 0.071666 30.563427 20.273485 0.001465 -0.000628 42.287943 -0.694786 29.128852 4.695280 7 H 8.697027 5.692636 6.838613 0.112117 1.096425 0.81178278E+01 0.81000467E+02 1.830489 1.721021 -1.288055 2.265396 0.993357 3.847837 11.316271 0.448637 1.368244 -0.688446 -0.019522 0.015995 0.031529 0.040386 -0.003120 -0.013708 0.005379 -0.019741 -0.001043 -0.019518 0.003563 0.015954 1.887102 1.975678 -0.104088 -0.492774 1.615862 0.206907 2.069767 -0.000294 8 H 10.208455 2.654611 4.635669 0.117329 1.234047 0.87121119E+01 0.87351218E+02 1.883433 1.708630 -1.342757 2.236222 0.994015 3.715667 10.504324 0.486135 1.256619 -0.712332 0.004045 -0.036735 -0.012323 0.038957 -0.003334 -0.008240 0.000654 -0.008895 -0.010611 -0.011551 0.002855 0.008696 1.976954 1.508323 0.095382 -0.087781 2.778910 0.344719 1.643628 -0.000040 9 H 9.810485 7.216036 5.474631 0.118009 1.225254 0.95159270E+01 0.96742351E+02 1.837764 1.764923 -1.117229 2.349042 0.996696 3.488894 9.669283 0.490805 1.227529 -0.722416 -0.008248 0.040955 0.007285 0.042408 -0.009889 -0.010598 0.004114 -0.018922 -0.019483 -0.017579 -0.001999 0.019578 1.849968 1.572643 0.049253 -0.058553 2.385700 0.137962 1.591562 -0.000119 10 H 11.380126 4.181574 3.338483 0.117072 1.090312 0.78667526E+01 0.76622089E+02 1.725562 1.620948 -0.968151 2.417084 0.998541 3.427139 9.441769 0.502081 1.252489 -0.715394 0.022203 -0.015476 -0.028614 0.039386 -0.004873 -0.011291 0.008139 -0.011144 -0.000886 -0.014536 -0.002224 0.016760 1.768703 1.736312 -0.087301 -0.499995 1.616487 0.227763 1.953311 -0.000119 11 H 6.290178 3.186038 12.648563 0.111075 1.183713 0.85579272E+01 0.85955933E+02 1.877079 1.728428 -1.264389 2.269846 0.994960 3.802987 10.981408 0.465837 1.309077 -0.700716 0.015267 0.033471 -0.011113 0.038431 0.003842 -0.000618 0.002824 -0.021310 0.010603 -0.013167 0.002585 0.010582 1.963192 1.867406 0.558182 -0.224670 2.283006 -0.306943 1.739165 -0.000181 12 H 10.249721 11.850803 11.851014 0.120358 1.062796 0.77349769E+01 0.75109712E+02 1.706044 1.615738 -0.896820 2.455293 0.998896 3.401387 9.392727 0.498373 1.265652 -0.712685 -0.006354 -0.030645 -0.024735 0.039892 0.009482 -0.000801 0.006247 -0.023516 0.005131 -0.016430 -0.000005 0.016435 1.733378 1.439960 0.152934 -0.018152 1.886239 0.443260 1.873934 -0.000089 13 H 8.697025 2.315288 13.200301 0.111009 1.096461 0.81191740E+01 0.81037845E+02 1.832798 1.722952 -1.281547 2.267993 0.993469 3.850983 11.336602 0.447573 1.371090 -0.687913 -0.019919 -0.016315 -0.031602 0.040763 0.002975 0.013613 0.005462 -0.020035 -0.000935 -0.019532 0.003576 0.015955 1.889593 1.978374 0.104406 0.494041 1.617636 0.207409 2.072768 -0.000295 14 H 4.916356 4.145033 2.043969 0.117256 1.232553 0.86994789E+01 0.87174659E+02 1.880155 1.706064 -1.338023 2.237873 0.994078 3.712948 10.486459 0.487170 1.254667 -0.712759 0.003871 0.037034 0.012674 0.039333 0.003326 0.008287 0.000411 -0.008520 -0.010396 -0.011527 0.003043 0.008484 1.973279 1.506209 -0.095124 0.087589 2.772552 0.343511 1.641077 -0.000046 15 H 9.810484 11.974616 1.205007 0.117529 1.225162 0.95133555E+01 0.96686653E+02 1.835458 1.762915 -1.109043 2.351969 0.996755 3.489743 9.662641 0.491941 1.225069 -0.722951 -0.008202 -0.040890 -0.007107 0.042305 0.010054 0.010581 0.004080 -0.019106 -0.019577 -0.017661 -0.002076 0.019737 1.847560 1.570944 -0.049160 0.058425 2.381933 0.137603 1.589804 -0.000122 16 H 6.088027 2.618070 3.341155 0.116997 1.090007 0.78624960E+01 0.76551279E+02 1.723269 1.618957 -0.962595 2.419136 0.998598 3.425709 9.428379 0.503237 1.250091 -0.715914 0.022435 0.015713 0.028762 0.039718 0.004825 0.011325 0.008035 -0.011043 -0.000646 -0.014526 -0.002137 0.016663 1.766278 1.733960 0.087110 0.498860 1.614425 0.227268 1.950449 -0.000119 17 H 6.290181 4.821886 7.390351 0.110845 1.185729 0.85734281E+01 0.86132092E+02 1.877337 1.728521 -1.260947 2.270789 0.994913 3.804417 10.979138 0.466519 1.306851 -0.701164 0.015381 -0.033351 0.011117 0.038373 -0.003978 0.000603 0.002671 -0.021673 0.010156 -0.013305 0.002580 0.010725 1.963521 1.867659 -0.558607 0.224826 2.283699 -0.307223 1.739205 -0.000179 18 H 15.541826 8.548129 8.187900 0.120199 1.063491 0.77406772E+01 0.75166320E+02 1.705366 1.615209 -0.887867 2.458202 0.998945 3.402382 9.390415 0.499059 1.263892 -0.713052 -0.006618 0.030723 0.024554 0.039883 -0.009449 0.000748 0.006364 -0.023729 0.005376 -0.016520 -0.000036 0.016556 1.732637 1.439537 -0.152848 0.018154 1.885366 0.442794 1.873008 -0.000085 19 H 12.471352 7.906652 6.520663 0.112159 1.096233 0.81161149E+01 0.80979676E+02 1.830342 1.720894 -1.288104 2.265415 0.993359 3.847482 11.315230 0.448629 1.368331 -0.688430 0.019520 -0.015988 -0.031549 0.040398 -0.003124 -0.013716 0.005379 -0.019732 -0.001044 -0.019522 0.003563 0.015959 1.886943 1.975509 -0.104075 -0.492702 1.615741 0.206883 2.069580 -0.000297 20 H 10.959924 10.944677 8.723607 0.117317 1.233979 0.87115013E+01 0.87342617E+02 1.883285 1.708510 -1.342669 2.236255 0.994017 3.715455 10.503203 0.486183 1.256532 -0.712352 -0.004048 0.036733 0.012313 0.038952 -0.003336 -0.008237 0.000659 -0.008899 -0.010596 -0.011548 0.002848 0.008700 1.976788 1.508219 0.095367 -0.087772 2.778639 0.344665 1.643504 -0.000037 21 H 11.357894 6.383252 7.884645 0.118029 1.225143 0.95147441E+01 0.96726443E+02 1.837575 1.764751 -1.117007 2.349146 0.996697 3.488702 9.668271 0.490859 1.227442 -0.722436 0.008244 -0.040953 -0.007293 0.042407 -0.009885 -0.010609 0.004100 -0.018928 -0.019477 -0.017594 -0.001978 0.019572 1.849776 1.572496 0.049244 -0.058541 2.385423 0.137940 1.591410 -0.000095 22 H 9.788253 9.417714 10.020793 0.117070 1.090256 0.78662000E+01 0.76614927E+02 1.725467 1.620864 -0.967963 2.417175 0.998542 3.426978 9.441041 0.502109 1.252447 -0.715404 -0.022205 0.015479 0.028618 0.039390 -0.004869 -0.011293 0.008135 -0.011146 -0.000871 -0.014538 -0.002219 0.016757 1.768604 1.736213 -0.087298 -0.499953 1.616399 0.227749 1.953199 -0.000115 23 H 14.878201 10.413250 0.710713 0.111118 1.183527 0.85563385E+01 0.85936703E+02 1.876963 1.728331 -1.264390 2.269881 0.994963 3.802659 10.980551 0.465820 1.309174 -0.700697 -0.015266 -0.033467 0.011133 0.038432 0.003833 -0.000626 0.002815 -0.021296 0.010598 -0.013157 0.002589 0.010568 1.963064 1.867284 0.558123 -0.224644 2.282851 -0.306911 1.739057 -0.000190 24 H 10.918658 1.748485 1.508262 0.120372 1.062775 0.77348043E+01 0.75107666E+02 1.706023 1.615722 -0.896942 2.455240 0.998896 3.401362 9.392655 0.498375 1.265654 -0.712684 0.006354 0.030637 0.024743 0.039890 0.009483 -0.000800 0.006247 -0.023515 0.005127 -0.016429 -0.000007 0.016435 1.733355 1.439944 0.152928 -0.018155 1.886207 0.443250 1.873915 -0.000090 25 H 12.471354 11.284000 0.158975 0.111052 1.096260 0.81173572E+01 0.81015513E+02 1.832620 1.722797 -1.281561 2.268027 0.993471 3.850571 11.335248 0.447577 1.371149 -0.687903 0.019917 0.016307 0.031622 0.040775 0.002979 0.013621 0.005462 -0.020026 -0.000935 -0.019536 0.003578 0.015959 1.889402 1.978170 0.104391 0.493959 1.617488 0.207381 2.072546 -0.000297 26 H 16.252023 9.454255 11.315307 0.117249 1.232480 0.86988410E+01 0.87166132E+02 1.880039 1.705971 -1.337909 2.237923 0.994080 3.712769 10.485614 0.487199 1.254622 -0.712769 -0.003871 -0.037032 -0.012663 0.039328 0.003326 0.008285 0.000415 -0.008525 -0.010387 -0.011525 0.003040 0.008485 1.973151 1.506129 -0.095115 0.087581 2.772342 0.343467 1.640981 -0.000045 27 H 11.357895 1.624672 12.154269 0.117551 1.225030 0.95119660E+01 0.96668013E+02 1.835238 1.762716 -1.108787 2.352088 0.996756 3.489521 9.661478 0.492003 1.224970 -0.722973 0.008197 0.040887 0.007114 0.042303 0.010050 0.010592 0.004065 -0.019114 -0.019573 -0.017676 -0.002055 0.019731 1.847337 1.570775 -0.049149 0.058411 2.381607 0.137578 1.589629 -0.000098 28 H 15.080352 10.981218 10.018121 0.116992 1.089951 0.78619679E+01 0.76544710E+02 1.723203 1.618899 -0.962372 2.419245 0.998599 3.425576 9.427868 0.503248 1.250085 -0.715916 -0.022437 -0.015716 -0.028766 0.039722 0.004821 0.011328 0.008030 -0.011045 -0.000630 -0.014529 -0.002130 0.016659 1.766209 1.733890 0.087108 0.498830 1.614365 0.227260 1.950372 -0.000112 29 H 14.878198 8.777402 5.968925 0.110892 1.185588 0.85722289E+01 0.86117760E+02 1.877263 1.728459 -1.260969 2.270811 0.994915 3.804185 10.978626 0.466500 1.306940 -0.701147 -0.015379 0.033345 -0.011138 0.038373 -0.003969 0.000610 0.002662 -0.021656 0.010160 -0.013295 0.002587 0.010708 1.963439 1.867580 -0.558570 0.224810 2.283601 -0.307204 1.739137 -0.000187 30 H 5.626553 5.051159 5.171376 0.120210 1.063414 0.77399935E+01 0.75158048E+02 1.705292 1.615144 -0.887882 2.458206 0.998945 3.402241 9.389935 0.499066 1.263901 -0.713050 0.006619 -0.030717 -0.024562 0.039882 -0.009450 0.000748 0.006363 -0.023728 0.005376 -0.016520 -0.000036 0.016556 1.732559 1.439480 -0.152834 0.018155 1.885273 0.442765 1.872926 -0.000088 31 C 8.648342 3.024433 6.751778 0.625525 24.693165 0.23597692E+03 0.48169361E+04 7.806806 5.448473 0.096966 2.098744 0.999574 21.733945 60.448288 0.636053 0.471749 -1.019733 -0.025799 -0.052257 0.042897 0.072364 -0.053242 0.075647 0.009399 0.109821 -0.066305 -0.094269 -0.026091 0.120360 9.596243 6.242310 2.396753 -2.958849 12.067528 -0.584500 10.478892 0.021285 32 C 9.346899 4.023913 5.883425 -0.036890 36.740748 0.43217147E+03 0.10056313E+05 9.504857 6.860907 0.197751 2.070761 0.999355 27.005132 75.047697 0.644444 0.408449 -1.078810 0.025454 0.034123 -0.026775 0.050291 0.008632 0.005332 0.005791 0.004014 0.029011 -0.013772 -0.001384 0.015156 11.548563 8.915139 2.950302 -4.998409 14.620580 -2.137335 11.109969 -0.001227 33 C 9.236822 5.380052 6.122556 -0.096264 34.305418 0.45184570E+03 0.10774786E+05 9.315520 7.201643 -0.138636 1.932688 0.999150 29.636425 87.093911 0.596737 0.430432 -1.050634 0.025252 -0.001897 -0.016798 0.030388 -0.014097 0.005073 0.013278 0.019846 0.029537 -0.027510 0.011675 0.015835 10.701268 9.134734 2.615485 -4.177254 13.341475 -1.304326 9.627595 0.002309 34 C 10.141774 3.582387 4.824035 -0.102314 35.113085 0.43253344E+03 0.10183882E+05 9.390414 7.004841 -0.052327 1.958586 0.999525 29.362163 85.237879 0.611511 0.425410 -1.055620 -0.003124 0.030669 -0.003619 0.031040 -0.009195 0.014233 0.017310 -0.009014 -0.019039 -0.028555 0.009203 0.019352 10.864748 9.021608 2.652305 -4.682490 13.114652 -0.756063 10.457984 0.002491 35 C 9.916328 6.286204 5.318328 -0.098515 32.402514 0.42487549E+03 0.99567884E+04 8.879376 6.918120 -0.005387 1.974389 0.999543 29.191605 84.482946 0.618732 0.422421 -1.057717 0.000500 -0.027193 0.001399 0.027234 -0.016742 0.020679 0.005018 -0.011436 -0.040205 -0.032568 0.006038 0.026530 10.121207 9.324333 2.484758 -4.814781 10.827794 -1.352243 10.211494 0.001653 36 C 10.833980 4.496153 4.049197 -0.099089 33.477118 0.42256752E+03 0.98673574E+04 9.016499 6.861506 0.066030 1.994366 0.999680 29.011652 83.208280 0.627809 0.417805 -1.062977 -0.016500 0.004874 0.020189 0.026526 -0.011639 -0.004170 0.017473 0.021758 0.016569 -0.025938 0.003234 0.022705 10.328127 8.514001 3.030898 -4.001933 13.512241 -1.320753 8.958138 0.001430 37 C 10.746130 5.859727 4.288328 -0.023096 37.103845 0.42755238E+03 0.99136998E+04 9.576580 6.815315 0.111641 2.042366 0.999331 26.880088 74.361218 0.648404 0.407393 -1.080428 -0.020453 -0.029149 0.024183 0.043044 -0.005986 0.012087 0.004533 0.013356 0.022351 -0.016431 -0.001069 0.017500 11.844554 10.626020 3.998758 -5.939043 13.789395 -2.430382 11.118247 0.006314 38 C 11.541004 6.833818 3.468068 0.617831 23.514893 0.24336478E+03 0.50005725E+04 7.571082 5.539168 -0.000529 2.062299 0.999497 21.915988 60.932354 0.630495 0.472784 -1.020317 0.029946 0.042192 -0.041903 0.066580 -0.037043 0.081862 -0.003311 0.079296 0.039396 -0.077693 -0.033670 0.111363 9.098142 7.801973 2.339754 -3.886787 10.738535 -0.811906 8.753918 0.016069 39 C 6.157878 1.481882 10.616617 0.601024 24.631264 0.24780792E+03 0.51132918E+04 7.785447 5.565876 -0.028863 2.047691 0.999557 22.158295 61.670075 0.633195 0.468795 -1.022812 0.014252 0.011668 -0.057954 0.060811 -0.046669 0.053081 -0.013092 0.084250 -0.217844 -0.089438 -0.025258 0.114696 9.439757 6.501606 2.088561 -3.346926 9.008109 0.009885 12.809557 0.019736 40 C 5.690056 1.353345 12.031364 -0.019636 35.919962 0.42083504E+03 0.97249643E+04 9.381693 6.772299 0.129808 2.052087 0.999361 26.702676 73.883753 0.648542 0.408688 -1.078952 -0.016965 -0.002946 0.042126 0.045509 -0.004596 0.006617 -0.003124 0.004443 -0.018342 -0.009251 -0.001967 0.011218 11.448292 8.235055 3.133884 -4.673677 9.687664 -0.718436 16.422157 -0.000407 41 C 5.882687 2.378101 12.935787 -0.102008 33.364430 0.43336624E+03 0.10220002E+05 9.115440 7.029319 -0.051385 1.960173 0.999518 29.405442 85.750169 0.607446 0.427566 -1.053090 -0.011228 -0.022861 0.009158 0.027066 0.001582 0.006391 -0.012475 -0.005562 -0.068358 -0.027790 0.009784 0.018006 10.408034 7.782202 2.857512 -3.293433 9.413062 -0.043622 14.028837 0.002075 42 C 10.387314 12.566462 12.461533 -0.104899 33.442201 0.42692449E+03 0.99921358E+04 9.013943 6.893172 0.101136 2.005249 0.999714 29.061352 83.377302 0.627019 0.417367 -1.063529 -0.000266 0.018983 0.020055 0.027616 -0.002716 0.009987 0.018448 -0.010445 -0.028593 -0.024752 0.003246 0.021506 10.371833 8.139734 3.234911 -4.024462 9.462739 -1.092516 13.513025 0.002511 43 C 8.648336 4.983491 13.287136 0.623569 24.719351 0.23629933E+03 0.48247357E+04 7.808913 5.450144 0.094472 2.097935 0.999581 21.748817 60.479739 0.636371 0.471395 -1.020015 -0.025877 0.053121 -0.041692 0.072317 0.052716 -0.076211 0.008882 0.109383 -0.069000 -0.093899 -0.026815 0.120714 9.598402 6.243533 -2.396756 2.959611 12.069607 -0.583867 10.482066 0.021293 44 C 4.054804 2.775731 0.796213 -0.034744 36.636765 0.43082119E+03 0.10016108E+05 9.485136 6.848888 0.202449 2.072693 0.999385 26.958446 74.862053 0.645253 0.408295 -1.079014 0.026032 -0.034386 0.027359 0.051074 -0.008397 -0.004319 0.006486 0.001575 0.027200 -0.013156 -0.001403 0.014559 11.522289 8.895456 -2.941051 4.985075 14.587356 -2.130280 11.084054 -0.001227 45 C 3.944730 1.419592 0.557082 -0.095200 34.258248 0.45112624E+03 0.10752832E+05 9.305291 7.194241 -0.137060 1.933510 0.999189 29.607319 86.975426 0.597280 0.430232 -1.050805 0.025071 0.001073 0.015585 0.029540 0.013757 -0.003919 0.013762 0.019581 0.031882 -0.027401 0.010317 0.017084 10.688626 9.125122 -2.609202 4.173710 13.322034 -1.300201 9.618721 0.002305 46 C 4.849676 3.217257 1.855603 -0.103838 35.164978 0.43334883E+03 0.10208028E+05 9.400630 7.012893 -0.054844 1.957606 0.999515 29.387640 85.336420 0.610961 0.425587 -1.055496 -0.002918 -0.030474 0.003931 0.030865 0.010066 -0.014676 0.016775 -0.008402 -0.018037 -0.028875 0.010247 0.018628 10.876415 9.033032 -2.657412 4.688844 13.126446 -0.759785 10.469766 0.002485 47 C 4.624236 0.513440 1.361310 -0.099098 32.416015 0.42513314E+03 0.99646894E+04 8.884509 6.922747 -0.011194 1.972840 0.999550 29.197182 84.516774 0.618164 0.422730 -1.057487 -0.000200 0.026185 -0.001946 0.026258 0.016920 -0.020933 0.005539 -0.012085 -0.041704 -0.033338 0.006520 0.026818 10.126689 9.331229 -2.486163 4.819199 10.829580 -1.353389 10.219258 0.001652 48 C 5.541883 2.303491 2.630441 -0.098777 33.480657 0.42261614E+03 0.98691306E+04 9.018930 6.863741 0.060772 1.992761 0.999676 29.011949 83.221571 0.627431 0.418030 -1.062797 -0.016598 -0.004545 -0.020873 0.027052 0.011466 0.004181 0.016951 0.020774 0.017122 -0.025165 0.002905 0.022260 10.330475 8.515617 -3.032211 4.001671 13.516949 -1.321311 8.958858 0.001430 49 C 5.454036 0.939917 2.391310 -0.022491 37.081403 0.42727858E+03 0.99058427E+04 9.573124 6.813352 0.109776 2.042005 0.999314 26.870410 74.330705 0.648461 0.407419 -1.080402 -0.020823 0.029238 -0.024780 0.043617 0.005980 -0.012189 0.005502 0.012273 0.020731 -0.016766 -0.000406 0.017173 11.839505 10.621334 -3.996911 5.935622 13.784066 -2.429293 11.113115 0.006315 50 C 11.540999 12.356834 3.211570 0.617714 23.522124 0.24345998E+03 0.50029640E+04 7.572618 5.540218 -0.004514 2.061105 0.999532 21.918911 60.940993 0.630447 0.472778 -1.020331 0.029577 -0.042291 0.042181 0.066653 0.036534 -0.081312 -0.004064 0.080249 0.039139 -0.076531 -0.034588 0.111120 9.100058 7.803668 -2.340506 3.887910 10.740789 -0.812585 8.755718 0.016094 51 C 6.157875 6.526042 9.422297 0.598294 24.660122 0.24814984E+03 0.51220002E+04 7.790514 5.569154 -0.033016 2.046155 0.999538 22.174983 61.722070 0.633118 0.468701 -1.022886 0.014834 -0.012554 0.057022 0.060242 0.046746 -0.053073 -0.014186 0.083635 -0.220029 -0.090059 -0.024994 0.115053 9.446210 6.506440 -2.090396 3.350597 9.013182 0.008792 12.819009 0.019739 52 C 5.690055 6.654579 8.007550 -0.018906 35.946416 0.42118144E+03 0.97353410E+04 9.387069 6.775779 0.133193 2.052870 0.999370 26.713613 73.932190 0.648252 0.408771 -1.078856 -0.016017 0.001394 -0.041208 0.044233 0.003913 -0.006763 -0.003043 0.003874 -0.016125 -0.008896 -0.001583 0.010479 11.455238 8.240536 -3.136144 4.677850 9.692435 -0.719950 16.432742 -0.000402 53 C 5.882688 5.629823 7.103127 -0.100988 33.291381 0.43215606E+03 0.10183827E+05 9.101042 7.018651 -0.041739 1.963827 0.999449 29.364257 85.583916 0.608048 0.427462 -1.053206 -0.011519 0.021715 -0.011222 0.027022 -0.001537 -0.006019 -0.012842 -0.005402 -0.067221 -0.027556 0.009554 0.018002 10.390982 7.769516 -2.853164 3.286825 9.399636 -0.043863 14.003796 0.002084 54 C 15.679422 7.832470 7.577381 -0.105473 33.460171 0.42719022E+03 0.10000384E+05 9.019575 6.897515 0.094944 2.003519 0.999717 29.068770 83.419951 0.626492 0.417633 -1.063309 0.000649 -0.019595 -0.018630 0.027045 0.002837 -0.010269 0.018996 -0.009899 -0.029367 -0.025509 0.003662 0.021847 10.378519 8.145992 -3.237685 4.028398 9.467824 -1.095043 13.521740 0.002523 55 C 12.520037 10.574855 6.607498 0.625370 24.695166 0.23600099E+03 0.48175111E+04 7.806989 5.448600 0.097288 2.098836 0.999574 21.734770 60.449502 0.636077 0.471723 -1.019755 0.025671 0.052312 -0.042859 0.072335 -0.053187 0.075659 0.009374 0.109744 -0.066235 -0.094216 -0.026104 0.120321 9.596449 6.242424 2.396780 -2.958948 12.067780 -0.584522 10.479143 0.021347 56 C 11.821480 9.575375 7.475851 -0.036753 36.735385 0.43210138E+03 0.10054267E+05 9.504024 6.860423 0.197717 2.070786 0.999355 27.002577 75.038875 0.644457 0.408458 -1.078805 -0.025489 -0.034094 0.026703 0.050251 0.008615 0.005396 0.005809 0.004064 0.029031 -0.013763 -0.001449 0.015211 11.547429 8.914248 2.949968 -4.997702 14.619383 -2.137063 11.108655 -0.001240 57 C 11.931557 8.219236 7.236720 -0.096240 34.304543 0.45183601E+03 0.10774510E+05 9.315501 7.201691 -0.138994 1.932599 0.999148 29.635523 87.091446 0.596719 0.430447 -1.050623 -0.025312 0.001901 0.016732 0.030402 -0.014086 0.005085 0.013244 0.019851 0.029529 -0.027487 0.011687 0.015800 10.701197 9.134658 2.615477 -4.177103 13.341501 -1.304273 9.627430 0.002317 58 C 11.026605 10.016901 8.535241 -0.102362 35.112594 0.43253249E+03 0.10183802E+05 9.390161 7.004740 -0.052112 1.958650 0.999525 29.362049 85.235872 0.611531 0.425399 -1.055632 0.003082 -0.030647 0.003589 0.031010 -0.009183 0.014229 0.017288 -0.009045 -0.018968 -0.028526 0.009184 0.019342 10.864383 9.021342 2.652206 -4.682314 13.114159 -0.756123 10.457647 0.002501 59 C 11.252051 7.313084 8.040948 -0.098496 32.402068 0.42487380E+03 0.99566914E+04 8.879150 6.918016 -0.005241 1.974428 0.999543 29.191471 84.480997 0.618752 0.422410 -1.057729 -0.000547 0.027206 -0.001444 0.027250 -0.016751 0.020646 0.005017 -0.011512 -0.040193 -0.032550 0.006023 0.026527 10.120897 9.324073 2.484690 -4.814576 10.827428 -1.352196 10.211190 0.001683 60 C 10.334399 9.103135 9.310079 -0.099055 33.476079 0.42255503E+03 0.98669471E+04 9.016142 6.861302 0.066112 1.994384 0.999680 29.011281 83.205456 0.627835 0.417793 -1.062990 0.016496 -0.004883 -0.020218 0.026547 -0.011654 -0.004185 0.017491 0.021731 0.016666 -0.025953 0.003214 0.022739 10.327645 8.513560 3.030649 -4.001665 13.511639 -1.320605 8.957735 0.001436 61 C 10.422249 7.739561 9.070948 -0.023198 37.104026 0.42756291E+03 0.99139162E+04 9.576230 6.815146 0.111990 2.042467 0.999332 26.880657 74.360515 0.648454 0.407363 -1.080457 0.020439 0.029169 -0.024212 0.043067 -0.005954 0.012015 0.004520 0.013212 0.022337 -0.016344 -0.001054 0.017398 11.844018 10.625443 3.998534 -5.938615 13.788939 -2.430199 11.117671 0.006343 62 C 9.627375 6.765470 9.891208 0.618056 23.511667 0.24332734E+03 0.49996160E+04 7.570455 5.538791 -0.000716 2.062263 0.999496 21.914149 60.926299 0.630507 0.472792 -1.020311 -0.029902 -0.042291 0.041850 0.066589 -0.037141 0.081894 -0.003249 0.079278 0.039445 -0.077826 -0.033578 0.111404 9.097288 7.801211 2.339373 -3.886348 10.737450 -0.811681 8.753205 0.016080 63 C 15.010501 12.117406 2.742659 0.600802 24.634657 0.24784750E+03 0.51143017E+04 7.785979 5.566188 -0.028564 2.047756 0.999557 22.160526 61.677011 0.633201 0.468773 -1.022827 -0.014265 -0.011561 0.057899 0.060741 -0.046625 0.053028 -0.013060 0.084333 -0.217713 -0.089367 -0.025278 0.114644 9.440452 6.502059 2.088744 -3.347244 9.008795 0.009853 12.810502 0.019786 64 C 15.478323 12.245943 1.327912 -0.019464 35.916631 0.42078390E+03 0.97235536E+04 9.381485 6.772147 0.129616 2.052061 0.999360 26.700591 73.878767 0.648508 0.408719 -1.078924 0.016969 0.002927 -0.042076 0.045463 -0.004633 0.006660 -0.003113 0.004544 -0.018597 -0.009334 -0.001978 0.011312 11.448041 8.234795 3.133653 -4.673576 9.687319 -0.718232 16.422009 -0.000453 65 C 15.285692 11.221187 0.423489 -0.102002 33.363064 0.43334593E+03 0.10219429E+05 9.115385 7.029295 -0.051542 1.960157 0.999518 29.404150 85.746729 0.607427 0.427583 -1.053077 0.011238 0.022842 -0.009127 0.027043 0.001540 0.006377 -0.012480 -0.005455 -0.068301 -0.027771 0.009814 0.017956 10.407952 7.782079 2.857411 -3.293355 9.412983 -0.043502 14.028795 0.002065 66 C 10.781065 1.032826 0.897743 -0.104904 33.441485 0.42691307E+03 0.99917957E+04 9.013820 6.893082 0.101144 2.005266 0.999714 29.060814 83.375291 0.627023 0.417368 -1.063529 0.000294 -0.018985 -0.020032 0.027601 -0.002730 0.009979 0.018431 -0.010400 -0.028511 -0.024728 0.003258 0.021470 10.371709 8.139648 3.234821 -4.024523 9.462473 -1.092572 13.513007 0.002530 67 C 12.520043 8.615797 0.072140 0.623393 24.721406 0.23632413E+03 0.48253216E+04 7.809072 5.450257 0.094929 2.098067 0.999582 21.749605 60.480504 0.636401 0.471365 -1.020041 0.025739 -0.053157 0.041652 0.072271 0.052675 -0.076232 0.008877 0.109316 -0.068929 -0.093877 -0.026809 0.120685 9.598577 6.243613 -2.396745 2.959695 12.069813 -0.583826 10.482304 0.021350 68 C 17.113575 10.823557 12.563063 -0.034598 36.630691 0.43074184E+03 0.10013804E+05 9.484237 6.848369 0.202431 2.072731 0.999385 26.955513 74.852238 0.645261 0.408309 -1.079005 -0.026064 0.034353 -0.027282 0.051027 -0.008380 -0.004379 0.006504 0.001620 0.027225 -0.013143 -0.001464 0.014607 11.521063 8.894484 -2.940661 4.984314 14.586047 -2.129940 11.082659 -0.001240 69 C 17.223649 12.179696 12.802194 -0.095170 34.256818 0.45110774E+03 0.10752294E+05 9.305191 7.194235 -0.137380 1.933439 0.999187 29.606061 86.971684 0.597262 0.430249 -1.050794 -0.025127 -0.001079 -0.015522 0.029555 0.013745 -0.003932 0.013724 0.019589 0.031884 -0.027377 0.010331 0.017045 10.688456 9.124957 -2.609140 4.173518 13.321927 -1.300098 9.618484 0.002314 70 C 16.318703 10.382031 11.503673 -0.103885 35.164723 0.43335036E+03 0.10208046E+05 9.400532 7.012887 -0.054686 1.957658 0.999515 29.387473 85.335124 0.610966 0.425585 -1.055500 0.002878 0.030450 -0.003900 0.030833 0.010046 -0.014672 0.016750 -0.008434 -0.017969 -0.028841 0.010226 0.018615 10.876252 9.032900 -2.657396 4.688732 13.126275 -0.759855 10.469583 0.002489 71 C 16.544143 13.085848 11.997966 -0.099088 32.415774 0.42513523E+03 0.99647154E+04 8.884385 6.922726 -0.011072 1.972872 0.999550 29.197084 84.515408 0.618173 0.422725 -1.057493 0.000158 -0.026199 0.001984 0.026275 0.016927 -0.020904 0.005537 -0.012158 -0.041695 -0.033323 0.006505 0.026818 10.126496 9.331085 -2.486124 4.819060 10.829313 -1.353350 10.219090 0.001681 72 C 15.626496 11.295797 10.728835 -0.098751 33.479681 0.42260371E+03 0.98687377E+04 9.018649 6.863577 0.060835 1.992777 0.999676 29.011511 83.219053 0.627450 0.418022 -1.062805 0.016594 0.004555 0.020902 0.027074 0.011480 0.004198 0.016967 0.020749 0.017223 -0.025178 0.002883 0.022294 10.330102 8.515242 -3.032022 4.001433 13.516541 -1.321185 8.958523 0.001436 73 C 15.714343 12.659371 10.967966 -0.022606 37.081367 0.42728477E+03 0.99059478E+04 9.572812 6.813192 0.110154 2.042123 0.999314 26.870772 74.329743 0.648504 0.407394 -1.080427 0.020814 -0.029258 0.024805 0.043641 0.005950 -0.012113 0.005487 0.012130 0.020722 -0.016678 -0.000389 0.017067 11.839040 10.620797 -3.996732 5.935215 13.783737 -2.429133 11.112585 0.006348 74 C 9.627380 1.242454 10.147706 0.617931 23.518791 0.24342028E+03 0.50019678E+04 7.572101 5.539904 -0.004758 2.061055 0.999531 21.916969 60.935435 0.630439 0.472802 -1.020313 -0.029526 0.042379 -0.042140 0.066660 0.036639 -0.081357 -0.003993 0.080225 0.039209 -0.076684 -0.034488 0.111171 9.099358 7.803016 -2.340195 3.887523 10.739923 -0.812383 8.755135 0.016111 75 C 4.426304 7.073246 3.936979 0.598058 24.663587 0.24819073E+03 0.51230425E+04 7.791088 5.569506 -0.032643 2.046245 0.999539 22.177089 61.728627 0.633118 0.468683 -1.022898 -0.014833 0.012436 -0.056960 0.060159 0.046701 -0.053039 -0.014151 0.083710 -0.219957 -0.090015 -0.024998 0.115014 9.446945 6.506923 -2.090586 3.350928 9.013919 0.008772 12.819994 0.019790 76 C 4.894124 6.944709 5.351726 -0.018753 35.942712 0.42112726E+03 0.97338344E+04 9.386771 6.775587 0.133064 2.052867 0.999370 26.711429 73.926637 0.648222 0.408801 -1.078830 0.016023 -0.001374 0.041163 0.044193 0.003942 -0.006801 -0.003029 0.003961 -0.016349 -0.008966 -0.001589 0.010555 11.454845 8.240187 -3.135877 4.677659 9.692006 -0.719721 16.432343 -0.000450 77 C 15.285691 7.969465 6.256149 -0.100974 33.290071 0.43213568E+03 0.10183252E+05 9.100977 7.018609 -0.041878 1.963814 0.999448 29.363045 85.580665 0.608032 0.427478 -1.053195 0.011530 -0.021700 0.011190 0.027001 -0.001493 -0.006005 -0.012850 -0.005288 -0.067167 -0.027541 0.009588 0.017953 10.390899 7.769399 -2.853083 3.286770 9.399563 -0.043790 14.003736 0.002077 78 C 5.488957 5.766818 5.781895 -0.105486 33.459075 0.42717411E+03 0.99999043E+04 9.019401 6.897402 0.094986 2.003550 0.999717 29.067953 83.416944 0.626495 0.417635 -1.063308 -0.000619 0.019597 0.018610 0.027032 0.002848 -0.010263 0.018980 -0.009858 -0.029287 -0.025487 0.003673 0.021814 10.378321 8.145854 -3.237565 4.028404 9.467507 -1.095067 13.521601 0.002538 79 O 8.137124 3.377918 7.844700 -0.577519 46.019612 0.65024566E+03 0.16384324E+05 10.220068 7.917317 -0.022240 2.037608 0.994288 28.401425 76.303879 0.672427 0.361501 -1.137599 0.020682 0.021143 -0.034351 0.045330 -0.043829 0.009894 0.013652 0.101067 0.021648 -0.073767 0.010112 0.063655 12.161260 7.750281 -0.465082 -3.762334 10.375093 1.583906 18.358407 0.064524 80 O 8.529801 1.835957 6.351133 -0.576442 46.093965 0.58111366E+03 0.14249947E+05 10.219502 7.443876 0.077559 2.076899 0.995237 27.922547 74.231048 0.698531 0.357576 -1.139644 0.015873 0.044401 -0.006452 0.047592 -0.003300 0.049260 0.012766 0.000719 -0.082067 -0.062152 0.014808 0.047344 12.669806 6.620896 2.801772 -0.150360 20.214397 4.605258 11.174124 0.065214 81 O 12.204634 6.324311 2.550286 -0.569717 36.809797 0.53947962E+03 0.13003433E+05 8.791069 7.204276 0.129228 2.092196 0.996456 27.756340 73.489573 0.704346 0.360775 -1.135533 -0.028475 0.009392 0.024444 0.038685 -0.047633 0.016546 0.011027 0.075041 0.082810 -0.077262 0.025731 0.051532 10.049039 10.124827 -0.275075 -5.780386 7.117768 1.037372 12.904524 0.054691 82 O 11.513483 8.051591 3.796706 -0.573163 34.100963 0.50106918E+03 0.11829231E+05 8.282985 6.870952 0.436151 2.193727 0.996809 27.424964 71.320632 0.734311 0.353319 -1.144121 -0.025465 -0.028608 -0.006411 0.038832 -0.023114 0.062747 0.020179 -0.056079 -0.051001 -0.088533 0.042537 0.045997 9.402986 6.469354 2.516858 -0.732883 15.164703 0.233084 6.574902 0.048059 83 O 11.319784 12.897123 9.853802 -0.543994 32.585296 0.46189857E+03 0.10674350E+05 8.021392 6.563770 0.525919 2.230338 0.997568 26.757539 68.626368 0.757739 0.349777 -1.148133 -0.002691 -0.005379 0.035510 0.036016 -0.027276 0.018844 0.052829 0.006855 -0.064874 -0.073362 0.021983 0.051379 9.012027 6.016049 0.969010 -1.025335 10.326909 4.059918 10.693123 0.035055 84 O 6.668036 2.573172 10.234541 -0.601359 43.554840 0.60225485E+03 0.14931667E+05 9.900905 7.639947 0.007063 2.039162 0.995242 28.779097 77.450185 0.679746 0.363439 -1.132681 -0.048238 -0.007852 0.032231 0.058544 -0.017429 0.018699 -0.041879 -0.003135 -0.169554 -0.074692 0.012421 0.062271 11.839655 9.574111 4.999059 -3.065746 15.607340 -3.546751 10.337513 0.060199 85 O 8.137120 4.630006 12.194214 -0.576080 45.948553 0.64907275E+03 0.16346338E+05 10.207069 7.908370 -0.024323 2.037130 0.994239 28.380859 76.212937 0.673081 0.361337 -1.137802 0.021436 -0.020824 0.035940 0.046742 0.044170 -0.009198 0.013683 0.101209 0.021593 -0.073944 0.010108 0.063836 12.144408 7.740419 0.466038 3.755540 10.361197 1.584228 18.331609 0.064388 86 O 3.237703 4.963687 0.328505 -0.576363 46.123376 0.58152730E+03 0.14263470E+05 10.226175 7.448564 0.074849 2.075998 0.995199 27.927949 74.268548 0.697983 0.357772 -1.139421 0.016300 -0.044575 0.006405 0.047892 0.002814 -0.049438 0.012467 0.000604 -0.082959 -0.062319 0.014779 0.047540 12.678033 6.624871 -2.803492 0.150395 20.225864 4.608984 11.183363 0.065119 87 O 6.912538 0.475333 4.129352 -0.569387 36.770338 0.53881255E+03 0.12982898E+05 8.783682 7.198895 0.130932 2.093111 0.996409 27.743719 73.435432 0.704769 0.360683 -1.135645 -0.028915 -0.009282 -0.025203 0.039464 0.047412 -0.016334 0.011161 0.075286 0.083726 -0.077310 0.026094 0.051216 10.039856 10.115795 0.275302 5.773867 7.112049 1.036512 12.891723 0.054650 88 O 11.513482 11.139061 2.882932 -0.573143 34.083970 0.50078038E+03 0.11820484E+05 8.279526 6.868397 0.435090 2.193510 0.996848 27.420281 71.298199 0.734554 0.353260 -1.144191 -0.025380 0.028315 0.006359 0.038553 0.022919 -0.062575 0.019239 -0.055910 -0.051890 -0.088027 0.041700 0.046327 9.398738 6.466625 -2.515413 0.732504 15.157318 0.232278 6.572272 0.048072 89 O 16.611888 7.501809 10.185112 -0.542099 32.525857 0.46090222E+03 0.10645112E+05 8.010085 6.555539 0.531690 2.232482 0.997550 26.735689 68.540587 0.758447 0.349655 -1.148284 -0.002883 0.003802 -0.036822 0.037130 0.028022 -0.018788 0.054030 0.005581 -0.066020 -0.074639 0.021499 0.053140 8.998385 6.007841 -0.966851 1.023039 10.310554 4.053200 10.676759 0.035021 90 O 6.668034 5.434752 9.804373 -0.600744 43.534064 0.60192187E+03 0.14921471E+05 9.898318 7.638300 0.014437 2.041647 0.995347 28.770420 77.423877 0.679751 0.363483 -1.132637 -0.048022 0.008282 -0.032123 0.058366 0.017069 -0.018567 -0.041558 -0.003145 -0.171909 -0.075108 0.013110 0.061997 11.836133 9.571995 -4.997470 3.064857 15.601975 -3.545889 10.334428 0.060140 91 O 13.031255 10.221370 5.514576 -0.577110 45.996673 0.64986287E+03 0.16372244E+05 10.216874 7.915089 -0.022110 2.037810 0.994282 28.392999 76.275200 0.672510 0.361511 -1.137593 -0.020770 -0.021141 0.034069 0.045155 -0.043851 0.009863 0.013682 0.101028 0.021822 -0.073799 0.010179 0.063620 12.157133 7.748030 -0.465120 -3.760894 10.371634 1.583570 18.351734 0.064448 92 O 12.638578 11.763331 7.008143 -0.576613 46.100249 0.58121450E+03 0.14253010E+05 10.220198 7.444379 0.077888 2.076934 0.995241 27.925513 74.240003 0.698528 0.357562 -1.139657 -0.015892 -0.044466 0.006338 0.047644 -0.003261 0.049271 0.012759 0.000650 -0.082030 -0.062156 0.014817 0.047339 12.670664 6.621324 2.802030 -0.150393 20.215862 4.605359 11.174805 0.065255 93 O 8.963745 7.274977 10.808990 -0.569655 36.805504 0.53940721E+03 0.13001230E+05 8.790390 7.203794 0.129078 2.092185 0.996454 27.754536 73.483097 0.704371 0.360776 -1.135535 0.028460 -0.009255 -0.024354 0.038584 -0.047673 0.016606 0.011057 0.075082 0.082893 -0.077335 0.025741 0.051594 10.048181 10.123830 -0.275173 -5.779756 7.117246 1.037420 12.903466 0.054678 94 O 9.654896 5.547697 9.562570 -0.573462 34.111929 0.50126821E+03 0.11835113E+05 8.284682 6.872277 0.435725 2.193488 0.996807 27.430614 71.339058 0.734246 0.353315 -1.144124 0.025719 0.028824 0.006280 0.039137 -0.023182 0.062714 0.020184 -0.055902 -0.050833 -0.088479 0.042459 0.046019 9.405014 6.470757 2.517718 -0.733180 15.168011 0.232987 6.576274 0.048289 95 O 9.848595 0.702165 3.505474 -0.544176 32.596840 0.46209545E+03 0.10680105E+05 8.023375 6.565252 0.525767 2.230190 0.997570 26.762357 68.644021 0.757635 0.349786 -1.148119 0.002639 0.005283 -0.035533 0.036021 -0.027244 0.018795 0.052877 0.006869 -0.064782 -0.073358 0.021950 0.051408 9.014376 6.017535 0.969259 -1.025824 10.329491 4.061073 10.696103 0.035083 96 O 14.500343 11.026116 3.124735 -0.601023 43.539850 0.60200419E+03 0.14923930E+05 9.898877 7.638498 0.007095 2.039291 0.995237 28.772801 77.429819 0.679790 0.363453 -1.132668 0.047969 0.007760 -0.032203 0.058295 -0.017332 0.018647 -0.041897 -0.003218 -0.169725 -0.074742 0.012533 0.062208 11.837066 9.571965 4.997859 -3.064713 15.604373 -3.545837 10.334859 0.060040 97 O 13.031259 8.969282 1.165062 -0.575676 45.924988 0.64867970E+03 0.16333899E+05 10.203684 7.906001 -0.024069 2.037364 0.994234 28.372378 76.183222 0.673181 0.361339 -1.137804 -0.021534 0.020865 -0.035673 0.046600 0.044182 -0.009161 0.013713 0.101190 0.021744 -0.073974 0.010168 0.063806 12.140045 7.738028 0.466110 3.754042 10.357512 1.583938 18.324596 0.064333 98 O 17.930676 8.635601 13.030771 -0.576499 46.128686 0.58161286E+03 0.14266057E+05 10.226712 7.448959 0.075215 2.076052 0.995203 27.930500 74.275986 0.697988 0.357757 -1.139435 -0.016348 0.044630 -0.006348 0.047952 0.002766 -0.049457 0.012467 0.000550 -0.082940 -0.062331 0.014781 0.047550 12.678685 6.625200 -2.803689 0.150423 20.226999 4.609007 11.183854 0.065146 99 O 14.255841 13.123955 9.229924 -0.569299 36.766977 0.53875520E+03 0.12981171E+05 8.783256 7.198589 0.130704 2.093077 0.996407 27.741952 73.429771 0.704773 0.360690 -1.135639 0.028941 0.009125 0.025120 0.039393 0.047445 -0.016395 0.011188 0.075303 0.083787 -0.077367 0.026095 0.051272 10.039317 10.115107 0.275384 5.773472 7.111727 1.036589 12.891118 0.054680 100 O 9.654897 2.460227 10.476344 -0.573417 34.094731 0.50097426E+03 0.11826222E+05 8.281241 6.869718 0.434651 2.193276 0.996847 27.425591 71.315849 0.734483 0.353259 -1.144190 0.025651 -0.028522 -0.006216 0.038860 0.022993 -0.062555 0.019247 -0.055726 -0.051723 -0.087984 0.041626 0.046359 9.400806 6.468033 -2.516300 0.732779 15.160737 0.232207 6.573648 0.048314 101 O 4.556491 6.097479 3.174164 -0.542214 32.534271 0.46104617E+03 0.10649314E+05 8.011518 6.556614 0.531688 2.232406 0.997552 26.739292 68.553595 0.758373 0.349660 -1.148274 0.002870 -0.003726 0.036880 0.037179 0.027985 -0.018745 0.054067 0.005580 -0.065891 -0.074621 0.021463 0.053158 9.000079 6.008925 -0.966998 1.023409 10.312386 4.054054 10.678927 0.035014 102 O 14.500345 8.164536 3.554903 -0.600370 43.517142 0.60164151E+03 0.14912804E+05 9.895992 7.636659 0.014488 2.041789 0.995343 28.763463 77.401037 0.679805 0.363496 -1.132625 0.047759 -0.008155 0.032118 0.058129 0.016969 -0.018525 -0.041581 -0.003218 -0.172065 -0.075160 0.013224 0.061935 11.833147 9.569545 -4.996053 3.063711 15.598459 -3.544872 10.331437 0.059977 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 29.999752 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= 92321 The rms potential error without charges in kcal/mol is= 3.57151 The rms potential error with partial charges in kcal/mol is= 0.58466 The RRMSE value at monopole order= 0.16370 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.57960 The RRMSE value at monopole order with cloud penetration is= 0.16229 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.51312 The RRMSE value at dipole order= 0.14367 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.50656 The RRMSE value at dipole order with cloud penetration= 0.14183 ****************************************************** 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.