108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.104000 0.000000 0.000000 }, { 5.052002 11.791522 0.000000 }, { 5.052022 2.408221 11.779570 }] Co 17.415174 9.410322 10.569219 0.940546 Co 4.698770 2.603508 3.124649 1.005502 Co 12.363168 11.889293 7.100136 0.941802 Co 9.750770 4.496363 2.765136 1.005032 Co 2.792850 4.789421 1.210351 0.940415 Co 15.509254 11.596235 8.654921 1.005614 Co 7.844856 2.310450 4.679434 0.941734 Co 10.457254 9.703380 9.014434 1.004899 H 13.871787 10.790611 1.881197 0.125728 H 14.078916 8.917850 0.593690 0.091282 H 10.227271 8.726732 0.126041 0.088153 H 9.931226 10.610147 1.367608 0.135057 H 9.945385 13.059852 8.689789 0.083719 H 8.732901 12.054714 6.345654 0.161144 H 3.294928 1.620618 7.010022 0.156910 H 13.871790 8.100782 4.008588 0.125192 H 14.078925 9.973544 5.296095 0.090874 H 10.227281 10.164661 5.763744 0.087958 H 9.931231 8.281247 4.522177 0.134772 H 14.997385 8.239762 8.979566 0.083767 H 13.784910 9.244900 11.323701 0.161305 H 13.398935 7.887475 10.659333 0.157538 H 6.336237 3.409132 9.898373 0.125730 H 6.129108 5.281893 11.185880 0.091283 H 9.980753 5.473011 11.653529 0.088152 H 10.276798 3.589596 10.411962 0.135061 H 10.262639 1.139891 3.089781 0.083724 H 11.475123 2.145029 5.433916 0.161145 H 16.913096 12.579125 4.769548 0.156910 H 6.336234 6.098961 7.770982 0.125191 H 6.129099 4.226199 6.483475 0.090873 H 9.980743 4.035082 6.015826 0.087958 H 10.276793 5.918496 7.257393 0.134769 H 5.210639 5.959981 2.800004 0.083754 H 6.423114 4.954843 0.455869 0.161306 H 6.809089 6.312268 1.120237 0.157540 C 11.686293 12.171437 2.613887 0.600377 C 11.882309 10.919387 1.772825 0.023583 C 13.111965 10.391017 1.524276 -0.159303 C 13.229170 9.261391 0.745647 0.091643 C 10.976988 9.156453 0.468827 0.081660 C 10.788045 10.280324 1.225075 -0.148022 C 8.380276 11.693241 8.862948 0.610644 C 9.602859 12.309085 8.160886 0.115618 C 9.089573 12.813320 6.832151 -0.408441 C 5.000481 1.743805 5.916878 0.690267 C 11.686294 6.719956 3.275898 0.600189 C 11.882313 7.972007 4.116960 0.024763 C 13.111970 8.500377 4.365509 -0.159439 C 13.229178 9.630002 5.144138 0.093411 C 10.976997 9.734941 5.420958 0.083325 C 10.788051 8.611070 4.664710 -0.149220 C 13.432275 9.606374 8.806407 0.610639 C 14.654861 8.990530 9.508469 0.116891 C 14.141580 8.486295 10.837204 -0.410277 C 10.052470 5.356066 -0.027093 0.690981 C 8.521731 2.028306 9.165683 0.600373 C 8.325715 3.280356 10.006745 0.023571 C 7.096059 3.808726 10.255294 -0.159305 C 6.978854 4.938352 11.033923 0.091645 C 9.231036 5.043290 11.310743 0.081652 C 9.419979 3.919419 10.554495 -0.148017 C 11.827748 2.506502 2.916622 0.610638 C 10.605165 1.890658 3.618684 0.115620 C 11.118451 1.386423 4.947419 -0.408430 C 15.207543 12.455938 5.862692 0.690265 C 8.521730 7.479787 8.503672 0.600210 C 8.325711 6.227736 7.662610 0.024760 C 7.096054 5.699366 7.414061 -0.159439 C 6.978846 4.569741 6.635432 0.093411 C 9.231027 4.464802 6.358612 0.083328 C 9.419973 5.588673 7.114860 -0.149221 C 6.775749 4.593369 2.973163 0.610637 C 5.553163 5.209213 2.271101 0.116883 C 6.066444 5.713448 0.942366 -0.410300 C 5.103532 6.435456 0.027093 0.690982 N 12.182395 8.638354 0.195541 -0.237520 N 12.182405 10.253039 5.694244 -0.239712 N 8.025629 5.561389 11.584029 -0.237502 N 8.025619 3.946704 6.085326 -0.239717 O 7.610339 0.754700 3.293568 -0.548722 O 5.500622 0.898443 2.543209 -0.567455 O 8.565180 10.576181 9.380072 -0.602184 O 17.426387 12.345396 8.938338 -0.554221 O 10.627404 11.340468 7.979481 -0.618024 O 6.252366 1.465582 5.874472 -0.590234 O 4.420510 2.474250 5.100554 -0.568095 O 12.662339 6.345171 2.596217 -0.548055 O 10.552625 6.201429 3.346576 -0.567648 O 13.617178 10.723434 8.289283 -0.603217 O 12.374386 8.954219 8.731017 -0.554267 O 15.679407 9.959146 9.689874 -0.617620 O 11.304356 5.634290 0.015313 -0.590539 O 9.472502 4.625621 0.789231 -0.567986 O 12.597685 13.445043 8.486002 -0.548704 O 14.707402 13.301300 9.236361 -0.567478 O 11.642844 3.623562 2.399498 -0.602152 O 2.781637 1.854347 2.841232 -0.554226 O 9.580620 2.859275 3.800089 -0.618032 O 13.955658 12.734161 5.905098 -0.590249 O 15.787514 11.725493 6.679016 -0.568123 O 7.545685 7.854572 9.183353 -0.548106 O 9.655399 7.998314 8.432994 -0.567625 O 6.590846 3.476309 3.490287 -0.603178 O 7.833638 5.245524 3.048553 -0.554273 O 4.528617 4.240597 2.089696 -0.617545 O 3.851646 6.157232 -0.015313 -0.590514 O 10.735522 9.574122 10.990339 -0.567969 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 Co 17.415174 9.410322 10.569219 0.940546 86.060028 0.16528908E+04 0.50741284E+05 16.106185 13.435938 0.691525 2.097197 0.993309 45.711300 120.614560 0.487153 0.409565 -1.142776 0.015725 -0.074433 -0.041792 0.086799 -0.032596 -0.002822 -0.056291 0.176362 0.007865 -0.120716 0.027328 0.093388 18.943520 17.808495 -1.647634 -0.848141 19.326416 -0.605437 19.695650 2.826783 2 Co 4.698770 2.603508 3.124649 1.005502 96.973844 0.20375379E+04 0.65211569E+05 15.746596 13.554950 0.667020 2.100737 0.997175 44.019226 114.550997 0.565934 0.338159 -1.211645 -0.053646 -0.033077 0.001316 0.063037 0.005196 -0.036981 0.024123 -0.119265 0.075535 -0.085904 0.021192 0.064711 17.792192 19.720910 -1.398585 2.063816 17.577154 -4.397149 16.078512 2.792999 3 Co 12.363168 11.889293 7.100136 0.941802 86.009500 0.16516634E+04 0.50687790E+05 16.092969 13.425664 0.696329 2.099200 0.993236 45.662515 120.417392 0.487689 0.409243 -1.143146 0.015717 0.073670 0.042107 0.086298 0.032434 0.002682 -0.056406 0.176901 0.007135 -0.120895 0.027177 0.093718 18.927254 17.793703 1.644169 0.846918 19.309584 -0.605720 19.678476 2.823751 4 Co 9.750770 4.496363 2.765136 1.005032 96.957796 0.20371230E+04 0.65192405E+05 15.742030 13.551173 0.616505 2.085497 0.997084 44.019337 114.531378 0.566185 0.338040 -1.211800 -0.053916 0.032751 -0.001393 0.063099 -0.005663 0.037006 0.023693 -0.117727 0.077048 -0.085476 0.021696 0.063781 17.786860 19.715317 1.398812 -2.062377 17.573510 -4.395755 16.071754 2.794065 5 Co 2.792850 4.789421 1.210351 0.940415 86.060938 0.16529201E+04 0.50742875E+05 16.106814 13.436456 0.691336 2.097107 0.993312 45.714174 120.626579 0.487118 0.409590 -1.142749 -0.015685 0.074407 0.041798 0.086773 -0.032547 -0.003273 -0.055972 0.176409 0.006156 -0.120400 0.026825 0.093575 18.944260 17.809131 -1.647724 -0.848166 19.327224 -0.605524 19.696424 2.826714 6 Co 15.509254 11.596235 8.654921 1.005614 96.964139 0.20372799E+04 0.65200899E+05 15.745255 13.553842 0.667302 2.100850 0.997174 44.016897 114.540805 0.565976 0.338147 -1.211663 0.053651 0.033083 -0.001313 0.063045 0.005186 -0.036997 0.024127 -0.119251 0.075570 -0.085909 0.021193 0.064716 17.790626 19.718921 -1.398399 2.063516 17.575725 -4.396738 16.077232 2.793050 7 Co 7.844856 2.310450 4.679434 0.941734 86.009746 0.16516689E+04 0.50688239E+05 16.093267 13.425890 0.696212 2.099149 0.993237 45.663887 120.423169 0.487672 0.409255 -1.143132 -0.015747 -0.073686 -0.042116 0.086321 0.032437 0.002423 -0.056659 0.176891 0.008167 -0.121132 0.027525 0.093607 18.927620 17.794109 1.644200 0.846973 19.309921 -0.605701 19.678830 2.823692 8 Co 10.457254 9.703380 9.014434 1.004899 96.967088 0.20373722E+04 0.65202676E+05 15.743269 13.552204 0.616216 2.085385 0.997084 44.021649 114.541144 0.566148 0.338050 -1.211785 0.053924 -0.032759 0.001387 0.063110 -0.005634 0.037046 0.023656 -0.117675 0.076830 -0.085447 0.021709 0.063738 17.788296 19.717064 1.398989 -2.062663 17.574843 -4.396167 16.072980 2.793932 9 H 13.871787 10.790611 1.881197 0.125728 1.015944 0.73527571E+01 0.69733241E+02 1.580858 1.518262 -0.999666 2.408954 0.998499 3.227779 8.499934 0.549341 1.175640 -0.733927 0.029271 0.015311 0.013746 0.035780 -0.000068 0.004559 0.005118 0.019323 -0.034328 -0.014603 -0.001564 0.016167 1.585614 1.744354 0.303097 0.226960 1.555763 0.235748 1.456726 0.000353 10 H 14.078916 8.917850 0.593690 0.091282 1.117079 0.81582502E+01 0.80036646E+02 1.740070 1.640476 -0.961051 2.415719 0.997991 3.475045 9.549486 0.504708 1.237012 -0.718972 0.043116 -0.014556 -0.005137 0.045796 0.000488 0.005702 0.006643 0.021523 -0.026836 -0.014969 -0.001715 0.016684 1.771122 2.133835 -0.441547 -0.228772 1.690978 0.174045 1.488553 -0.000135 11 H 10.227271 8.726732 0.126041 0.088153 1.112072 0.80539557E+01 0.79129349E+02 1.762937 1.649934 -1.008202 2.388693 0.997582 3.576832 9.988000 0.491838 1.267522 -0.711268 -0.040055 -0.018338 -0.012482 0.045787 0.000591 0.002245 0.006002 0.021370 -0.053897 -0.020037 0.000192 0.019845 1.810248 1.946223 0.425772 0.371689 1.810024 0.331286 1.674495 0.000107 12 H 9.931226 10.610147 1.367608 0.135057 1.032192 0.76542921E+01 0.73526885E+02 1.626904 1.575155 -0.908247 2.462400 0.999253 3.184516 8.515514 0.524557 1.215549 -0.725839 -0.035610 0.014457 0.004702 0.038720 -0.000537 0.001098 0.006590 0.025628 -0.029039 -0.015513 -0.002187 0.017701 1.619685 1.905011 -0.298411 -0.075728 1.563929 0.122665 1.390114 0.000296 13 H 9.945385 13.059852 8.689789 0.083719 1.167752 0.93266971E+01 0.94729200E+02 1.809626 1.763988 -0.871884 2.450909 0.997680 3.640651 10.220369 0.482009 1.251108 -0.716062 0.024736 0.035570 0.019200 0.047389 -0.006767 0.006273 0.002696 -0.011343 0.001933 -0.012654 0.004138 0.008516 1.825471 1.755254 0.344226 0.178903 1.959199 0.309419 1.761961 0.001466 14 H 8.732901 12.054714 6.345654 0.161144 0.904457 0.71146475E+01 0.68293321E+02 1.600499 1.603649 -0.869348 2.493151 0.997938 3.332893 9.434664 0.470744 1.355491 -0.694045 -0.009693 -0.022378 -0.007247 0.025441 0.005232 0.002955 0.002838 -0.015447 0.007105 -0.010830 0.000937 0.009893 1.595264 1.555345 0.104631 0.097822 1.692302 0.154000 1.538144 -0.000044 15 H 3.294928 1.620618 7.010022 0.156910 1.114647 0.87047934E+01 0.87069446E+02 1.766064 1.714674 -1.310010 2.274021 0.994624 3.468268 9.723702 0.483463 1.266590 -0.712478 -0.019085 0.017784 0.008095 0.027314 -0.008277 0.001939 0.005061 -0.007481 -0.019913 -0.010844 -0.002110 0.012954 1.788295 2.088421 -0.333694 -0.101885 1.681724 -0.034018 1.594740 0.000706 16 H 13.871790 8.100782 4.008588 0.125192 1.013254 0.73256376E+01 0.69381487E+02 1.574867 1.512928 -0.986895 2.413897 0.998516 3.223464 8.470662 0.551932 1.171716 -0.734862 0.029544 -0.015870 -0.014085 0.036374 0.000174 -0.004575 0.005053 0.019436 -0.034112 -0.014529 -0.001657 0.016186 1.579484 1.737029 -0.301041 -0.225376 1.549912 0.234171 1.451509 0.000354 17 H 14.078925 9.973544 5.296095 0.090874 1.119101 0.81763546E+01 0.80265987E+02 1.742934 1.642887 -0.962053 2.415271 0.997977 3.478160 9.563954 0.504019 1.237905 -0.718778 0.043198 0.014740 0.005306 0.045951 -0.000592 -0.005638 0.006739 0.021663 -0.026740 -0.015040 -0.001690 0.016730 1.774135 2.138049 0.442889 0.229471 1.693667 0.174537 1.490688 -0.000135 18 H 10.227281 10.164661 5.763744 0.087958 1.112003 0.80515611E+01 0.79087270E+02 1.761644 1.648719 -0.997158 2.393170 0.997713 3.575651 9.978308 0.492533 1.266032 -0.711591 -0.040030 0.018616 0.012534 0.045892 -0.000392 -0.002191 0.006010 0.021419 -0.054416 -0.020192 0.000261 0.019932 1.808912 1.944955 -0.425405 -0.371383 1.808533 0.330867 1.673246 0.000105 19 H 9.931231 8.281247 4.522177 0.134772 1.027658 0.76071989E+01 0.72917265E+02 1.617334 1.566413 -0.882923 2.472495 0.999410 3.178615 8.473648 0.528301 1.209536 -0.727184 -0.035927 -0.014596 -0.004653 0.039057 0.000693 -0.000915 0.006528 0.025410 -0.028981 -0.015396 -0.002179 0.017575 1.610078 1.892422 0.295333 0.074953 1.554912 0.121398 1.382900 0.000297 20 H 14.997385 8.239762 8.979566 0.083767 1.166577 0.93135314E+01 0.94553077E+02 1.807710 1.762200 -0.870433 2.451570 0.997728 3.637703 10.206630 0.482523 1.250337 -0.716240 0.024712 -0.035271 -0.019195 0.047151 0.006702 -0.006293 0.002914 -0.011754 0.002021 -0.012816 0.004238 0.008578 1.823486 1.753289 -0.343634 -0.178635 1.957027 0.308986 1.760141 0.001467 21 H 13.784910 9.244900 11.323701 0.161305 0.906351 0.71353658E+01 0.68548597E+02 1.603167 1.606306 -0.871477 2.491849 0.997893 3.338063 9.456159 0.470167 1.356037 -0.693908 -0.009660 0.022342 0.007328 0.025420 -0.005314 -0.002832 0.002801 -0.015534 0.007031 -0.010863 0.000955 0.009908 1.597930 1.558052 -0.104899 -0.098035 1.695055 0.154174 1.540682 -0.000044 22 H 13.398935 7.887475 10.659333 0.157538 1.111364 0.86729140E+01 0.86676112E+02 1.763229 1.712070 -1.309995 2.274458 0.994544 3.462509 9.705245 0.483574 1.267387 -0.712324 -0.019211 -0.017605 -0.007981 0.027253 0.008163 -0.001893 0.005093 -0.007668 -0.020226 -0.010825 -0.002142 0.012966 1.785361 2.084508 0.332815 0.101602 1.679225 -0.033827 1.592350 0.000705 23 H 6.336237 3.409132 9.898373 0.125730 1.015931 0.73526403E+01 0.69731877E+02 1.580847 1.518252 -0.999631 2.408973 0.998499 3.227755 8.499863 0.549341 1.175644 -0.733926 -0.029271 -0.015311 -0.013747 0.035780 -0.000069 0.004559 0.005119 0.019322 -0.034327 -0.014603 -0.001564 0.016167 1.585603 1.744341 0.303094 0.226958 1.555752 0.235745 1.456717 0.000353 24 H 6.129108 5.281893 11.185880 0.091283 1.117080 0.81582622E+01 0.80036870E+02 1.740078 1.640483 -0.961006 2.415741 0.997991 3.475049 9.549534 0.504704 1.237021 -0.718970 -0.043116 0.014558 0.005137 0.045796 0.000489 0.005703 0.006644 0.021522 -0.026838 -0.014971 -0.001714 0.016685 1.771131 2.133847 -0.441551 -0.228774 1.690986 0.174047 1.488560 -0.000135 25 H 9.980753 5.473011 11.653529 0.088152 1.112067 0.80539019E+01 0.79128576E+02 1.762922 1.649921 -1.008148 2.388713 0.997583 3.576815 9.987891 0.491845 1.267509 -0.711271 0.040056 0.018336 0.012481 0.045787 0.000590 0.002244 0.006002 0.021372 -0.053906 -0.020039 0.000192 0.019847 1.810231 1.946206 0.425766 0.371684 1.810007 0.331281 1.674480 0.000106 26 H 10.276798 3.589596 10.411962 0.135061 1.032160 0.76539937E+01 0.73523326E+02 1.626876 1.575128 -0.908184 2.462434 0.999254 3.184457 8.515325 0.524559 1.215556 -0.725838 0.035611 -0.014458 -0.004703 0.038721 -0.000538 0.001097 0.006590 0.025627 -0.029040 -0.015514 -0.002186 0.017700 1.619656 1.904976 -0.298402 -0.075726 1.563902 0.122661 1.390092 0.000296 27 H 10.262639 1.139891 3.089781 0.083724 1.167742 0.93265950E+01 0.94727998E+02 1.809622 1.763985 -0.871906 2.450903 0.997680 3.640638 10.220357 0.482007 1.251116 -0.716060 -0.024737 -0.035571 -0.019201 0.047390 -0.006767 0.006272 0.002696 -0.011344 0.001935 -0.012654 0.004138 0.008516 1.825468 1.755251 0.344225 0.178902 1.959195 0.309418 1.761958 0.001467 28 H 11.475123 2.145029 5.433916 0.161145 0.904449 0.71145586E+01 0.68292242E+02 1.600488 1.603639 -0.869336 2.493158 0.997938 3.332872 9.434583 0.470746 1.355490 -0.694045 0.009693 0.022378 0.007247 0.025441 0.005232 0.002955 0.002837 -0.015447 0.007104 -0.010830 0.000937 0.009892 1.595253 1.555334 0.104630 0.097821 1.692292 0.153999 1.538134 -0.000044 29 H 16.913096 12.579125 4.769548 0.156910 1.114642 0.87047485E+01 0.87068882E+02 1.766059 1.714669 -1.309996 2.274026 0.994624 3.468263 9.723681 0.483463 1.266589 -0.712478 0.019085 -0.017784 -0.008095 0.027313 -0.008277 0.001939 0.005060 -0.007482 -0.019914 -0.010844 -0.002110 0.012954 1.788290 2.088415 -0.333693 -0.101886 1.681719 -0.034018 1.594736 0.000705 30 H 6.336234 6.098961 7.770982 0.125191 1.013258 0.73256634E+01 0.69381766E+02 1.574868 1.512928 -0.986883 2.413900 0.998516 3.223468 8.470664 0.551933 1.171713 -0.734863 -0.029545 0.015869 0.014084 0.036374 0.000173 -0.004576 0.005053 0.019436 -0.034113 -0.014529 -0.001657 0.016186 1.579484 1.737030 -0.301041 -0.225376 1.549913 0.234171 1.451510 0.000353 31 H 6.129099 4.226199 6.483475 0.090873 1.119116 0.81764868E+01 0.80267576E+02 1.742945 1.642897 -0.962095 2.415250 0.997977 3.478185 9.564027 0.504020 1.237899 -0.718779 -0.043197 -0.014739 -0.005307 0.045950 -0.000592 -0.005638 0.006738 0.021663 -0.026741 -0.015039 -0.001691 0.016729 1.774146 2.138064 0.442893 0.229473 1.693678 0.174539 1.490697 -0.000135 32 H 9.980743 4.035082 6.015826 0.087958 1.112019 0.80517150E+01 0.79089190E+02 1.761663 1.648736 -0.997235 2.393136 0.997712 3.575684 9.978439 0.492529 1.266034 -0.711591 0.040029 -0.018617 -0.012535 0.045891 -0.000394 -0.002190 0.006010 0.021419 -0.054414 -0.020192 0.000261 0.019931 1.808932 1.944977 -0.425411 -0.371389 1.808553 0.330873 1.673264 0.000105 33 H 10.276793 5.918496 7.257393 0.134769 1.027678 0.76073809E+01 0.72919442E+02 1.617353 1.566430 -0.882953 2.472479 0.999410 3.178651 8.473768 0.528299 1.209534 -0.727184 0.035926 0.014595 0.004652 0.039056 0.000692 -0.000915 0.006528 0.025411 -0.028980 -0.015396 -0.002180 0.017575 1.610097 1.892446 0.295339 0.074954 1.554931 0.121400 1.382915 0.000297 34 H 5.210639 5.959981 2.800004 0.083754 1.166629 0.93140643E+01 0.94559760E+02 1.807755 1.762242 -0.870433 2.451559 0.997728 3.637805 10.206957 0.482521 1.250326 -0.716243 -0.024712 0.035268 0.019195 0.047148 0.006703 -0.006294 0.002914 -0.011754 0.002021 -0.012817 0.004239 0.008578 1.823532 1.753334 -0.343647 -0.178640 1.957078 0.308997 1.760184 0.001466 35 H 6.423114 4.954843 0.455869 0.161306 0.906361 0.71354826E+01 0.68550092E+02 1.603187 1.606326 -0.871520 2.491829 0.997893 3.338096 9.456320 0.470161 1.356048 -0.693906 0.009661 -0.022343 -0.007326 0.025421 -0.005314 -0.002832 0.002801 -0.015535 0.007034 -0.010865 0.000956 0.009909 1.597950 1.558072 -0.104900 -0.098037 1.695074 0.154176 1.540702 -0.000044 36 H 6.809089 6.312268 1.120237 0.157540 1.111353 0.86728142E+01 0.86674886E+02 1.763220 1.712062 -1.309995 2.274461 0.994544 3.462491 9.705189 0.483574 1.267390 -0.712324 0.019212 0.017605 0.007983 0.027254 0.008163 -0.001892 0.005093 -0.007670 -0.020228 -0.010825 -0.002143 0.012967 1.785352 2.084495 0.332812 0.101600 1.679217 -0.033826 1.592343 0.000705 37 C 11.686293 12.171437 2.613887 0.600377 23.005951 0.24330481E+03 0.50062681E+04 7.471118 5.548376 -0.027332 2.056265 0.999374 22.074639 61.706812 0.627379 0.474474 -1.017934 -0.016833 0.056664 0.037526 0.070017 0.035966 -0.037478 -0.071927 -0.010399 0.097674 -0.066016 -0.040648 0.106664 8.773287 8.326778 -1.121012 1.487268 10.455101 3.852799 7.537980 -0.005122 38 C 11.882309 10.919387 1.772825 0.023583 33.311917 0.42012793E+03 0.97325948E+04 9.060003 6.854508 -0.032225 2.004100 0.999381 26.597602 74.381828 0.630459 0.419375 -1.068922 0.004722 -0.036008 -0.024070 0.043569 -0.000139 0.009537 -0.026381 0.012206 0.044424 -0.030113 -0.002508 0.032622 10.726105 8.621568 -1.053714 0.081591 14.153843 6.513921 9.402904 -0.004652 39 C 13.111965 10.391017 1.524276 -0.159303 30.254454 0.42135150E+03 0.98262158E+04 8.403285 6.849650 0.099540 2.004017 0.999709 29.213384 83.575215 0.628986 0.417564 -1.063743 -0.014508 -0.001815 -0.002087 0.014769 0.014693 0.013764 -0.012509 0.019414 -0.012082 -0.028555 0.006751 0.021804 9.184185 8.280271 -1.055544 -0.416006 11.163915 4.789023 8.108369 0.001854 40 C 13.229170 9.261391 0.745647 0.091643 25.188712 0.33246090E+03 0.73458791E+04 7.600800 6.195300 0.117990 2.058225 0.999331 26.082312 73.891464 0.640306 0.432928 -1.048640 -0.047247 -0.010781 -0.010503 0.049587 -0.006785 -0.005202 -0.039779 0.042999 0.026870 -0.052994 0.018035 0.034959 8.313784 7.865603 -0.804856 -0.129744 9.590064 4.061314 7.485685 -0.009147 41 C 10.976988 9.156453 0.468827 0.081660 25.806893 0.34143873E+03 0.76020545E+04 7.747745 6.285906 0.109150 2.048464 0.999681 26.470100 75.516102 0.633919 0.433965 -1.046995 0.050354 -0.002300 -0.002831 0.050486 0.019369 0.007354 -0.042230 0.026521 -0.020143 -0.055644 0.017821 0.037824 8.542005 7.956922 -0.348599 0.384979 10.026858 4.203844 7.642235 -0.007261 42 C 10.788045 10.280324 1.225075 -0.148022 30.360094 0.42018738E+03 0.98007969E+04 8.468248 6.865258 0.170038 2.034725 0.999752 28.964307 83.105277 0.624289 0.420632 -1.060877 0.013582 0.009021 -0.005953 0.017357 -0.006330 -0.005751 -0.019729 0.035540 -0.007414 -0.031865 0.011324 0.020540 9.332972 8.015185 -0.221198 0.764895 11.571045 4.991624 8.412687 0.001522 43 C 8.380276 11.693241 8.862948 0.610644 22.686926 0.24176629E+03 0.49847405E+04 7.523022 5.617162 -0.210518 2.005351 0.999070 22.041262 62.409826 0.607002 0.489406 -1.006429 -0.058613 -0.041007 0.031379 0.078113 0.013778 0.049775 0.071904 -0.047996 0.255100 -0.082948 -0.051672 0.134620 8.829907 11.195404 -0.662125 -2.241213 8.373001 -2.881319 6.921316 0.002223 44 C 9.602859 12.309085 8.160886 0.115618 25.351201 0.35291565E+03 0.78857042E+04 7.572004 6.250935 -0.130700 1.986155 0.998817 25.810575 72.643994 0.660216 0.415193 -1.063614 0.091617 -0.043349 -0.090150 0.135646 -0.043861 0.027776 0.000477 -0.024299 -0.003411 -0.054785 0.003040 0.051745 8.586675 9.607792 0.480561 -1.248543 7.481483 -1.901541 8.670750 0.008105 45 C 9.089573 12.813320 6.832151 -0.408441 33.074356 0.50053502E+03 0.12224602E+05 8.994086 7.396112 -0.261183 1.888681 0.997459 31.924103 94.425515 0.611930 0.409830 -1.065383 0.036653 -0.024618 0.049462 0.066302 -0.023742 0.026032 0.010266 -0.032571 0.010190 -0.046147 0.018230 0.027917 10.284622 9.966571 0.874968 -1.778050 8.518452 -4.147187 12.368843 0.007613 46 C 5.000481 1.743805 5.916878 0.690267 21.330862 0.22794895E+03 0.46310346E+04 7.247781 5.476637 0.082803 2.112572 0.999725 21.144614 59.423483 0.611004 0.493426 -1.004412 0.023902 0.015039 -0.023524 0.036754 0.014108 0.010624 0.072118 -0.080131 0.012258 -0.053054 -0.044323 0.097377 8.399852 10.001083 0.033780 -0.560362 6.682881 -3.484927 8.515593 -0.000561 47 C 11.686294 6.719956 3.275898 0.600189 22.992532 0.24311498E+03 0.50013581E+04 7.468415 5.545976 -0.022303 2.057898 0.999394 22.066414 61.676494 0.627559 0.474434 -1.017961 -0.017682 -0.056736 -0.036709 0.069851 -0.035360 0.037481 -0.072050 -0.010508 0.096872 -0.065835 -0.040603 0.106438 8.770667 8.323963 1.121123 -1.486096 10.452460 3.851770 7.535579 -0.005142 48 C 11.882313 7.972007 4.116960 0.024763 33.284413 0.41967684E+03 0.97197670E+04 9.056294 6.851332 -0.032346 2.004293 0.999389 26.582730 74.336961 0.630520 0.419437 -1.068857 0.004136 0.036900 0.024526 0.044500 0.000461 -0.009250 -0.026138 0.013294 0.041000 -0.030036 -0.001615 0.031650 10.722800 8.614096 1.054143 -0.080146 14.152867 6.513917 9.401435 -0.004659 49 C 13.111970 8.500377 4.365509 -0.159439 30.285141 0.42194061E+03 0.98436508E+04 8.411821 6.857440 0.093364 2.002029 0.999726 29.225903 83.633921 0.628199 0.417930 -1.063482 -0.013603 0.001598 0.001962 0.013836 -0.014240 -0.013459 -0.012987 0.020908 -0.011376 -0.028704 0.006954 0.021750 9.193793 8.284293 1.061002 0.420224 11.178781 4.795965 8.118305 0.001854 50 C 13.229178 9.630002 5.144138 0.093411 25.148057 0.33177920E+03 0.73271570E+04 7.592299 6.188423 0.120468 2.059421 0.999386 26.058071 73.807693 0.640734 0.432855 -1.048670 -0.047437 0.011392 0.010936 0.049997 0.007176 0.004959 -0.039340 0.042959 0.026012 -0.052615 0.018231 0.034383 8.304264 7.859773 0.806910 0.131501 9.577245 4.054610 7.475773 -0.009154 51 C 10.976997 9.734941 5.420958 0.083325 25.774660 0.34091360E+03 0.75876895E+04 7.742433 6.282157 0.108360 2.048543 0.999689 26.450590 75.455177 0.633923 0.434115 -1.046871 0.050794 0.001794 0.002420 0.050884 -0.018857 -0.007140 -0.041969 0.027050 -0.020762 -0.055291 0.017952 0.037340 8.535757 7.951578 0.346009 -0.386201 10.018578 4.199749 7.637114 -0.007261 52 C 10.788051 8.611070 4.664710 -0.149220 30.406677 0.42104892E+03 0.98260725E+04 8.480257 6.876009 0.165357 2.032930 0.999744 28.984925 83.190519 0.623286 0.421087 -1.060574 0.012275 -0.009367 0.006245 0.016655 0.005868 0.005902 -0.019749 0.035739 -0.007390 -0.031852 0.011210 0.020642 9.346547 8.019061 0.217534 -0.767917 11.592009 5.002319 8.428569 0.001521 53 C 13.432275 9.606374 8.806407 0.610639 22.678390 0.24167286E+03 0.49822051E+04 7.520154 5.615384 -0.210025 2.005640 0.999105 22.036914 62.388487 0.607226 0.489285 -1.006517 -0.059524 0.041836 -0.032178 0.079554 -0.013565 -0.049703 0.071571 -0.049007 0.256387 -0.083466 -0.051165 0.134631 8.826210 11.190069 0.662493 2.239969 8.369410 -2.879978 6.919150 0.002232 54 C 14.654861 8.990530 9.508469 0.116891 25.320094 0.35238795E+03 0.78710776E+04 7.567651 6.247823 -0.131903 1.986013 0.998876 25.786765 72.567216 0.660124 0.415401 -1.063466 0.090469 0.043223 0.090085 0.134789 0.043043 -0.027813 -0.000303 -0.023782 -0.004796 -0.053663 0.002135 0.051528 8.581375 9.601264 -0.480132 1.247522 7.476406 -1.900006 8.666455 0.008096 55 C 14.141580 8.486295 10.837204 -0.410277 33.121219 0.50143441E+03 0.12251907E+05 9.001020 7.401588 -0.349035 1.866424 0.998224 31.954670 94.532533 0.611856 0.409701 -1.065480 0.037295 0.024694 -0.048906 0.066276 0.023949 -0.026309 0.010118 -0.032906 0.009950 -0.046494 0.018169 0.028325 10.292891 9.973827 -0.878001 1.780271 8.525342 -4.151742 12.379504 0.007618 56 C 10.052470 5.356066 -0.027093 0.690981 21.334006 0.22797670E+03 0.46320709E+04 7.251019 5.478767 0.086273 2.113649 0.999769 21.146186 59.444825 0.610541 0.493749 -1.004175 0.024346 -0.015269 0.023594 0.037182 -0.014094 -0.010610 0.071803 -0.080003 0.013394 -0.052617 -0.044441 0.097058 8.403834 10.005935 -0.034209 0.560667 6.686468 -3.487168 8.519097 -0.000571 57 C 8.521731 2.028306 9.165683 0.600373 23.005805 0.24330340E+03 0.50062296E+04 7.471071 5.548350 -0.027283 2.056283 0.999374 22.074561 61.706436 0.627383 0.474472 -1.017935 0.016835 -0.056665 -0.037524 0.070017 0.035969 -0.037475 -0.071928 -0.010390 0.097670 -0.066021 -0.040642 0.106663 8.773222 8.326720 -1.120996 1.487260 10.455013 3.852762 7.537934 -0.005133 58 C 8.325715 3.280356 10.006745 0.023571 33.311929 0.42012871E+03 0.97326113E+04 9.059981 6.854498 -0.032188 2.004112 0.999381 26.597632 74.381750 0.630462 0.419373 -1.068924 -0.004722 0.036009 0.024072 0.043571 -0.000141 0.009537 -0.026379 0.012204 0.044410 -0.030110 -0.002508 0.032618 10.726072 8.621540 -1.053714 0.081587 14.153794 6.513896 9.402881 -0.004666 59 C 7.096059 3.808726 10.255294 -0.159305 30.254431 0.42135162E+03 0.98262155E+04 8.403271 6.849643 0.099579 2.004029 0.999709 29.213373 83.575067 0.628987 0.417563 -1.063744 0.014509 0.001816 0.002085 0.014770 0.014692 0.013765 -0.012510 0.019417 -0.012087 -0.028557 0.006751 0.021806 9.184167 8.280249 -1.055548 -0.416010 11.163892 4.789012 8.108359 0.001856 60 C 6.978854 4.938352 11.033923 0.091645 25.188597 0.33245921E+03 0.73458314E+04 7.600773 6.195279 0.118056 2.058250 0.999330 26.082217 73.891112 0.640308 0.432927 -1.048640 0.047246 0.010784 0.010506 0.049587 -0.006787 -0.005197 -0.039768 0.042989 0.026867 -0.052980 0.018031 0.034949 8.313753 7.865579 -0.804857 -0.129745 9.590023 4.061295 7.485657 -0.009165 61 C 9.231036 5.043290 11.310743 0.081652 25.806896 0.34143911E+03 0.76020602E+04 7.747728 6.285897 0.109242 2.048495 0.999681 26.470079 75.515866 0.633921 0.433963 -1.046997 -0.050354 0.002301 0.002829 0.050486 0.019360 0.007355 -0.042220 0.026515 -0.020167 -0.055632 0.017821 0.037811 8.541982 7.956905 -0.348603 0.384976 10.026823 4.203824 7.642217 -0.007271 62 C 9.419979 3.919419 10.554495 -0.148017 30.359883 0.42018444E+03 0.98007069E+04 8.468205 6.865233 0.170068 2.034736 0.999752 28.964143 83.104598 0.624291 0.420632 -1.060878 -0.013582 -0.009020 0.005955 0.017358 -0.006331 -0.005751 -0.019730 0.035540 -0.007415 -0.031866 0.011325 0.020540 9.332919 8.015137 -0.221190 0.764894 11.570972 4.991588 8.412648 0.001527 63 C 11.827748 2.506502 2.916622 0.610638 22.687378 0.24177133E+03 0.49848717E+04 7.523114 5.617214 -0.210510 2.005347 0.999070 22.041568 62.410919 0.607000 0.489405 -1.006429 0.058615 0.041004 -0.031382 0.078114 0.013783 0.049774 0.071897 -0.047989 0.255108 -0.082942 -0.051675 0.134617 8.830034 11.195596 -0.662121 -2.241262 8.373098 -2.881364 6.921407 0.002232 64 C 10.605165 1.890658 3.618684 0.115620 25.351179 0.35291477E+03 0.78856883E+04 7.572034 6.250952 -0.130746 1.986143 0.998817 25.810590 72.644321 0.660211 0.415197 -1.063610 -0.091617 0.043349 0.090152 0.135647 -0.043861 0.027775 0.000481 -0.024295 -0.003401 -0.054786 0.003044 0.051742 8.586722 9.607884 0.480577 -1.248579 7.481496 -1.901549 8.670784 0.008104 65 C 11.118451 1.386423 4.947419 -0.408430 33.073983 0.50052762E+03 0.12224378E+05 8.994034 7.396068 -0.261185 1.888686 0.997459 31.923821 94.424554 0.611931 0.409831 -1.065382 -0.036657 0.024619 -0.049462 0.066305 -0.023744 0.026032 0.010263 -0.032571 0.010186 -0.046147 0.018226 0.027920 10.284566 9.966518 0.874966 -1.778052 8.518407 -4.147162 12.368772 0.007616 66 C 15.207543 12.455938 5.862692 0.690265 21.330885 0.22794916E+03 0.46310441E+04 7.247809 5.476655 0.082750 2.112556 0.999725 21.144693 59.423912 0.611000 0.493428 -1.004410 -0.023899 -0.015042 0.023520 0.036751 0.014107 0.010629 0.072116 -0.080135 0.012248 -0.053052 -0.044324 0.097376 8.399887 10.001124 0.033780 -0.560364 6.682910 -3.484943 8.515627 -0.000571 67 C 8.521730 7.479787 8.503672 0.600210 22.992041 0.24310881E+03 0.50012013E+04 7.468339 5.545926 -0.022348 2.057890 0.999394 22.066068 61.675422 0.627558 0.474437 -1.017959 0.017677 0.056733 0.036707 0.069847 -0.035361 0.037484 -0.072060 -0.010512 0.096875 -0.065842 -0.040607 0.106449 8.770575 8.323889 1.121121 -1.486078 10.452342 3.851715 7.535495 -0.005121 68 C 8.325711 6.227736 7.662610 0.024760 33.284358 0.41967632E+03 0.97197521E+04 9.056287 6.851331 -0.032349 2.004293 0.999389 26.582703 74.336873 0.630520 0.419437 -1.068857 -0.004136 -0.036904 -0.024527 0.044504 0.000460 -0.009250 -0.026138 0.013290 0.041019 -0.030035 -0.001619 0.031653 10.722789 8.614096 1.054125 -0.080159 14.152841 6.513907 9.401430 -0.004652 69 C 7.096054 5.699366 7.414061 -0.159439 30.285130 0.42194035E+03 0.98436424E+04 8.411815 6.857435 0.093381 2.002034 0.999726 29.225904 83.633890 0.628200 0.417930 -1.063483 0.013602 -0.001601 -0.001966 0.013837 -0.014240 -0.013460 -0.012989 0.020916 -0.011376 -0.028707 0.006954 0.021753 9.193786 8.284286 1.060997 0.420221 11.178768 4.795962 8.118302 0.001854 70 C 6.978846 4.569741 6.635432 0.093411 25.148129 0.33178018E+03 0.73271839E+04 7.592309 6.188429 0.120452 2.059413 0.999386 26.058144 73.807919 0.640734 0.432854 -1.048670 0.047437 -0.011388 -0.010937 0.049995 0.007175 0.004961 -0.039343 0.042961 0.026017 -0.052619 0.018231 0.034388 8.304274 7.859790 0.806910 0.131500 9.577251 4.054614 7.475781 -0.009146 71 C 9.231027 4.464802 6.358612 0.083328 25.774764 0.34091495E+03 0.75877302E+04 7.742462 6.282174 0.108305 2.048523 0.999689 26.450689 75.455616 0.633921 0.434115 -1.046870 -0.050793 -0.001793 -0.002425 0.050883 -0.018862 -0.007137 -0.041974 0.027050 -0.020746 -0.055296 0.017948 0.037348 8.535791 7.951612 0.346011 -0.386202 10.018621 4.199773 7.637141 -0.007258 72 C 9.419973 5.588673 7.114860 -0.149221 30.406803 0.42105072E+03 0.98261279E+04 8.480283 6.876025 0.165342 2.032924 0.999744 28.985029 83.190954 0.623284 0.421087 -1.060574 -0.012276 0.009368 -0.006246 0.016657 0.005867 0.005900 -0.019749 0.035745 -0.007387 -0.031853 0.011210 0.020643 9.346577 8.019094 0.217540 -0.767918 11.592044 5.002337 8.428593 0.001519 73 C 6.775749 4.593369 2.973163 0.610637 22.678572 0.24167498E+03 0.49822631E+04 7.520210 5.615421 -0.210051 2.005629 0.999106 22.037037 62.389060 0.607221 0.489288 -1.006515 0.059523 -0.041836 0.032174 0.079551 -0.013558 -0.049702 0.071573 -0.049011 0.256392 -0.083471 -0.051161 0.134632 8.826276 11.190128 0.662493 2.239982 8.369496 -2.880019 6.919203 0.002232 74 C 5.553163 5.209213 2.271101 0.116883 25.320606 0.35239640E+03 0.78713117E+04 7.567731 6.247882 -0.131833 1.986026 0.998876 25.787138 72.568416 0.660123 0.415399 -1.063467 -0.090467 -0.043225 -0.090081 0.134786 0.043041 -0.027821 -0.000305 -0.023775 -0.004794 -0.053664 0.002134 0.051530 8.581468 9.601372 -0.480131 1.247536 7.476495 -1.900027 8.666537 0.008098 75 C 6.066444 5.713448 0.942366 -0.410300 33.121910 0.50144768E+03 0.12252308E+05 9.001111 7.401663 -0.349002 1.866426 0.998224 31.955155 94.534162 0.611856 0.409698 -1.065482 -0.037287 -0.024696 0.048910 0.066276 0.023945 -0.026303 0.010117 -0.032912 0.009941 -0.046487 0.018165 0.028322 10.292997 9.973929 -0.878026 1.780290 8.525411 -4.151790 12.379651 0.007615 76 C 5.103532 6.435456 0.027093 0.690982 21.333902 0.22797552E+03 0.46320318E+04 7.250941 5.478715 0.086373 2.113681 0.999769 21.146019 59.443878 0.610552 0.493742 -1.004181 -0.024348 0.015264 -0.023599 0.037185 -0.014087 -0.010609 0.071804 -0.080003 0.013390 -0.052619 -0.044439 0.097058 8.403740 10.005815 -0.034206 0.560659 6.686398 -3.487128 8.519006 -0.000559 77 N 12.182395 8.638354 0.195541 -0.237520 34.587044 0.56111522E+03 0.13833532E+05 8.916792 7.733303 -0.060317 1.997169 0.998595 28.538690 79.662903 0.621607 0.399677 -1.092831 -0.017726 0.142015 0.098443 0.173706 0.016089 0.008030 -0.065627 0.124005 -0.036759 -0.105040 0.034855 0.070185 9.608227 9.988868 -0.545427 0.341210 9.904740 3.836312 8.931073 0.026925 78 N 12.182405 10.253039 5.694244 -0.239712 34.655417 0.56258068E+03 0.13879133E+05 8.928720 7.743789 -0.064753 1.995411 0.998576 28.576722 79.804296 0.621119 0.399718 -1.092770 -0.018008 -0.141623 -0.098246 0.173302 -0.016232 -0.008429 -0.065969 0.122515 -0.032774 -0.104949 0.036115 0.068834 9.621459 9.998914 0.546526 -0.341119 9.920274 3.844015 8.945190 0.026956 79 N 8.025629 5.561389 11.584029 -0.237502 34.586269 0.56110041E+03 0.13833101E+05 8.916745 7.733269 -0.060597 1.997096 0.998593 28.538293 79.662088 0.621599 0.399684 -1.092824 0.017727 -0.142005 -0.098437 0.173693 0.016104 0.008025 -0.065598 0.124041 -0.036792 -0.105027 0.034816 0.070211 9.608171 9.988816 -0.545424 0.341210 9.904678 3.836278 8.931020 0.026942 80 N 8.025619 3.946704 6.085326 -0.239717 34.655728 0.56258649E+03 0.13879298E+05 8.928716 7.743782 -0.064565 1.995462 0.998578 28.576911 79.804621 0.621126 0.399713 -1.092774 0.018007 0.141629 0.098242 0.173305 -0.016223 -0.008432 -0.065986 0.122496 -0.032750 -0.104958 0.036139 0.068819 9.621454 9.998921 0.546523 -0.341119 9.920265 3.844014 8.945177 0.026944 81 O 7.610339 0.754700 3.293568 -0.548722 39.366171 0.58795877E+03 0.14469345E+05 9.271404 7.579547 0.167030 2.101803 0.996548 27.936364 74.556355 0.679256 0.366413 -1.131984 -0.021230 0.010527 -0.006486 0.024568 0.049780 0.017104 -0.031687 0.027816 0.087616 -0.078115 0.033459 0.044656 10.591708 10.421453 3.444984 4.496000 10.442412 4.366734 10.911259 0.031948 82 O 5.500622 0.898443 2.543209 -0.567455 37.429503 0.55212654E+03 0.13351649E+05 8.802062 7.240278 0.451834 2.190339 0.998087 27.730659 72.933777 0.711388 0.356044 -1.142183 0.028742 -0.023949 0.013335 0.039717 -0.015664 -0.028278 -0.039323 0.048130 -0.044422 -0.065098 0.020037 0.045062 9.785673 11.777681 -5.504821 -0.021580 11.449969 1.314270 6.129369 0.037282 83 O 8.565180 10.576181 9.380072 -0.602184 44.846686 0.69202671E+03 0.17787594E+05 10.067141 8.184700 0.017502 2.012266 0.999318 29.930120 82.372807 0.656444 0.363006 -1.131504 -0.026036 0.031408 -0.010500 0.042126 0.010265 0.046751 0.014637 -0.080678 0.105680 -0.077518 0.015169 0.062349 11.476445 9.894847 -0.901592 -1.648534 14.416914 -5.175699 10.117573 0.052245 84 O 17.426387 12.345396 8.938338 -0.554221 35.260740 0.50562404E+03 0.11980265E+05 8.511077 6.947145 0.436162 2.192637 0.997460 27.432078 71.790867 0.722189 0.357945 -1.138839 0.020462 -0.010277 0.018120 0.029200 -0.041373 0.022740 0.046264 0.055565 0.007780 -0.082380 0.033694 0.048686 9.636432 15.752768 -3.022591 -0.733856 6.870545 -0.344056 6.285983 0.030298 85 O 10.627404 11.340468 7.979481 -0.618024 46.401842 0.78124616E+03 0.20623535E+05 10.265680 8.632967 -0.146298 1.955144 0.998229 30.505962 84.075976 0.648586 0.357737 -1.139801 -0.093383 0.113048 0.001217 0.146634 -0.081634 -0.011987 -0.002127 0.001108 -0.140047 -0.064087 -0.041214 0.105301 11.593225 14.066356 -1.620998 -2.774668 11.652260 -2.372710 9.061060 0.115215 86 O 6.252366 1.465582 5.874472 -0.590234 46.875041 0.73611462E+03 0.19195649E+05 10.439713 8.522322 -0.232463 1.955842 0.995908 29.520701 81.561968 0.634815 0.370000 -1.127267 -0.016354 0.002093 0.000684 0.016502 -0.003942 0.007565 0.033033 0.054018 -0.053370 -0.051740 0.014780 0.036960 11.844764 16.904074 -0.853179 -0.102028 9.128494 -2.364572 9.501723 0.052740 87 O 4.420510 2.474250 5.100554 -0.568095 33.096531 0.47070259E+03 0.10932647E+05 8.056942 6.605582 0.498456 2.210763 0.998493 27.087086 69.716678 0.758613 0.347622 -1.149554 0.013390 -0.006963 0.016287 0.022205 -0.001837 0.040260 0.010780 -0.085322 0.039033 -0.069335 0.025621 0.043713 9.114425 7.699426 -1.491827 2.350294 7.666345 -4.461826 11.977503 0.037299 88 O 12.662339 6.345171 2.596217 -0.548055 39.415609 0.58883150E+03 0.14497624E+05 9.283274 7.588295 0.160940 2.099728 0.996407 27.948322 74.629787 0.678378 0.366715 -1.131639 -0.021844 -0.010007 0.006976 0.025019 -0.050298 -0.017603 -0.031641 0.029167 0.086144 -0.078726 0.034501 0.044225 10.606279 10.434265 -3.450378 -4.502530 10.458225 4.374614 10.926348 0.032005 89 O 10.552625 6.201429 3.346576 -0.567648 37.448661 0.55242780E+03 0.13361189E+05 8.806853 7.243453 0.446935 2.188993 0.998077 27.734434 72.957585 0.711032 0.356162 -1.142052 0.028103 0.023307 -0.013815 0.039036 0.015603 0.027909 -0.039322 0.047765 -0.045938 -0.064962 0.020244 0.044718 9.791704 11.785827 5.509255 0.021442 11.456868 1.314870 6.132417 0.037298 90 O 13.617178 10.723434 8.289283 -0.603217 44.886262 0.69278479E+03 0.17812195E+05 10.073270 8.189500 0.011958 2.010414 0.999337 29.946586 82.433596 0.656205 0.363034 -1.131467 -0.025627 -0.031262 0.010795 0.041840 -0.010579 -0.046810 0.014646 -0.080983 0.107004 -0.077838 0.015104 0.062734 11.483687 9.902272 0.903068 1.650036 14.424461 -5.178993 10.124328 0.052188 91 O 12.374386 8.954219 8.731017 -0.554267 35.279949 0.50595470E+03 0.11990576E+05 8.515992 6.950956 0.428685 2.190573 0.997437 27.435520 71.817387 0.721720 0.358104 -1.138664 0.020196 0.010261 -0.017869 0.028852 0.041161 -0.022884 0.046248 0.055302 0.007530 -0.082238 0.033780 0.048458 9.642078 15.762160 3.024810 0.734263 6.874585 -0.344684 6.289488 0.030278 92 O 15.679407 9.959146 9.689874 -0.617620 46.386752 0.78097732E+03 0.20614656E+05 10.263543 8.631526 -0.170868 1.947286 0.998266 30.499268 84.053790 0.648635 0.357740 -1.139799 -0.093327 -0.113602 -0.000690 0.147023 0.081973 0.012359 -0.002750 0.001509 -0.140717 -0.064920 -0.040818 0.105738 11.590665 14.063045 1.619305 2.773257 11.649308 -2.372888 9.059641 0.115336 93 O 11.304356 5.634290 0.015313 -0.590539 46.847461 0.73560343E+03 0.19178335E+05 10.433943 8.517800 -0.225865 1.958032 0.996058 29.512695 81.522318 0.635180 0.369864 -1.127409 -0.015664 -0.002111 -0.000482 0.015813 0.003298 -0.007560 0.033303 0.053427 -0.052830 -0.051738 0.015113 0.036625 11.837945 16.895431 0.851756 0.102815 9.122199 -2.362079 9.496205 0.052638 94 O 9.472502 4.625621 0.789231 -0.567986 33.058419 0.47005352E+03 0.10913445E+05 8.049614 6.599992 0.495877 2.210305 0.998504 27.074897 69.664589 0.759138 0.347513 -1.149682 0.013484 0.006969 -0.016349 0.022309 0.001795 -0.039901 0.010311 -0.085127 0.039760 -0.068993 0.025839 0.043154 9.105801 7.691860 1.490557 -2.347736 7.660263 -4.457381 11.965281 0.037238 95 O 12.597685 13.445043 8.486002 -0.548704 39.365809 0.58795263E+03 0.14469164E+05 9.271385 7.579540 0.166882 2.101761 0.996547 27.936146 74.555828 0.679251 0.366416 -1.131981 0.021218 -0.010512 0.006494 0.024553 0.049767 0.017106 -0.031678 0.027832 0.087602 -0.078101 0.033461 0.044640 10.591677 10.421412 3.444969 4.495976 10.442385 4.366716 10.911233 0.031972 96 O 14.707402 13.301300 9.236361 -0.567478 37.429703 0.55213106E+03 0.13351787E+05 8.802111 7.240324 0.451832 2.190336 0.998088 27.730758 72.934145 0.711384 0.356045 -1.142182 -0.028734 0.023961 -0.013332 0.039718 -0.015654 -0.028284 -0.039326 0.048131 -0.044432 -0.065100 0.020032 0.045069 9.785721 11.777719 -5.504841 -0.021578 11.450036 1.314284 6.129409 0.037276 97 O 11.642844 3.623562 2.399498 -0.602152 44.846488 0.69202236E+03 0.17787442E+05 10.067073 8.184640 0.017504 2.012269 0.999318 29.930083 82.372430 0.656451 0.363003 -1.131507 0.026050 -0.031402 0.010501 0.042130 0.010251 0.046725 0.014627 -0.080697 0.105630 -0.077502 0.015189 0.062313 11.476372 9.894742 -0.901597 -1.648495 14.416856 -5.175694 10.117519 0.052246 98 O 2.781637 1.854347 2.841232 -0.554226 35.261576 0.50563704E+03 0.11980661E+05 8.511232 6.947249 0.436119 2.192621 0.997460 27.432332 71.791995 0.722181 0.357946 -1.138837 -0.020458 0.010290 -0.018111 0.029197 -0.041370 0.022739 0.046254 0.055583 0.007763 -0.082374 0.033684 0.048690 9.636629 15.753145 -3.022655 -0.733872 6.870657 -0.344064 6.286085 0.030283 99 O 9.580620 2.859275 3.800089 -0.618032 46.402715 0.78126355E+03 0.20624144E+05 10.265888 8.633123 -0.146475 1.955085 0.998229 30.506240 84.077511 0.648572 0.357742 -1.139795 0.093389 -0.113051 -0.001211 0.146641 -0.081629 -0.011978 -0.002124 0.001123 -0.140034 -0.064076 -0.041218 0.105294 11.593481 14.066715 -1.621015 -2.774761 11.652480 -2.372769 9.061248 0.115224 100 O 13.955658 12.734161 5.905098 -0.590249 46.876095 0.73613513E+03 0.19196293E+05 10.439782 8.522372 -0.232270 1.955886 0.995911 29.521193 81.563223 0.634821 0.369994 -1.127273 0.016356 -0.002090 -0.000694 0.016503 -0.003960 0.007558 0.033041 0.054007 -0.053361 -0.051746 0.014795 0.036951 11.844846 16.904183 -0.853190 -0.102020 9.128564 -2.364601 9.501791 0.052733 101 O 15.787514 11.725493 6.679016 -0.568123 33.097458 0.47071832E+03 0.10933108E+05 8.057105 6.605702 0.498421 2.210742 0.998493 27.087495 69.718112 0.758605 0.347623 -1.149553 -0.013385 0.006961 -0.016299 0.022210 -0.001842 0.040257 0.010781 -0.085309 0.039033 -0.069328 0.025621 0.043708 9.114621 7.699589 -1.491863 2.350346 7.666496 -4.461941 11.977778 0.037301 102 O 7.545685 7.854572 9.183353 -0.548106 39.416314 0.58884440E+03 0.14498024E+05 9.283402 7.588396 0.161019 2.099746 0.996408 27.948561 74.630683 0.678371 0.366717 -1.131638 0.021853 0.010013 -0.006971 0.025028 -0.050317 -0.017592 -0.031671 0.029133 0.086184 -0.078753 0.034482 0.044271 10.606437 10.434400 -3.450430 -4.502600 10.458398 4.374695 10.926513 0.031979 103 O 9.655399 7.998314 8.432994 -0.567625 37.447797 0.55241258E+03 0.13360724E+05 8.806707 7.243343 0.446868 2.188979 0.998077 27.734057 72.956252 0.711040 0.356161 -1.142053 -0.028105 -0.023297 0.013819 0.039033 0.015608 0.027916 -0.039324 0.047755 -0.045945 -0.064968 0.020248 0.044720 9.791534 11.785634 5.509143 0.021434 11.456651 1.314830 6.132318 0.037303 104 O 6.590846 3.476309 3.490287 -0.603178 44.884849 0.69275712E+03 0.17811319E+05 10.073100 8.189365 0.011861 2.010397 0.999336 29.945949 82.431670 0.656206 0.363037 -1.131464 0.025615 0.031260 -0.010794 0.041831 -0.010586 -0.046815 0.014642 -0.080970 0.107005 -0.077838 0.015101 0.062737 11.483486 9.902084 0.903074 1.649979 14.424244 -5.178888 10.124130 0.052191 105 O 7.833638 5.245524 3.048553 -0.554273 35.280466 0.50596407E+03 0.11990850E+05 8.516056 6.951007 0.428732 2.190579 0.997438 27.435818 71.818259 0.721720 0.358102 -1.138665 -0.020202 -0.010258 0.017872 0.028857 0.041163 -0.022880 0.046250 0.055304 0.007568 -0.082240 0.033786 0.048454 9.642152 15.762288 3.024836 0.734274 6.874633 -0.344691 6.289535 0.030286 106 O 4.528617 4.240597 2.089696 -0.617545 46.384355 0.78092904E+03 0.20612982E+05 10.262988 8.631095 -0.170532 1.947401 0.998266 30.498540 84.049891 0.648672 0.357727 -1.139814 0.093310 0.113606 0.000710 0.147016 0.081984 0.012382 -0.002761 0.001499 -0.140765 -0.064948 -0.040809 0.105757 11.589997 14.062196 1.619308 2.773028 11.648693 -2.372683 9.059101 0.115312 107 O 3.851646 6.157232 -0.015313 -0.590514 46.846253 0.73557995E+03 0.19177619E+05 10.433922 8.517789 -0.226287 1.957924 0.996053 29.512076 81.521076 0.635164 0.369875 -1.127398 0.015663 0.002100 0.000495 0.015811 0.003265 -0.007573 0.033291 0.053450 -0.052868 -0.051733 0.015084 0.036649 11.837919 16.895384 0.851765 0.102815 9.122179 -2.362073 9.496193 0.052647 108 O 10.735522 9.574122 10.990339 -0.567969 33.057057 0.47002999E+03 0.10912757E+05 8.049392 6.599825 0.495965 2.210348 0.998503 27.074269 69.662417 0.759148 0.347513 -1.149683 -0.013482 -0.006962 0.016341 0.022299 0.001800 -0.039901 0.010317 -0.085143 0.039742 -0.068999 0.025838 0.043162 9.105539 7.691630 1.490507 -2.347656 7.660066 -4.457238 11.964922 0.037241 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 23.999968 The total net atomic charge of the unit cell is -0.000001 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= 17714 The rms potential error without charges in kcal/mol is= 2.53757 The rms potential error with partial charges in kcal/mol is= 0.41090 The RRMSE value at monopole order= 0.16192 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.40045 The RRMSE value at monopole order with cloud penetration is= 0.15781 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.36833 The RRMSE value at dipole order= 0.14515 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.35204 The RRMSE value at dipole order with cloud penetration= 0.13873 ****************************************************** 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.