297 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.143000 0.000000 0.000000 }, { 0.000000 25.472000 0.000000 }, { 0.000000 -12.736000 22.059399 }] Co 10.630190 4.258282 19.576614 0.932991 Co 1.868146 2.088704 8.583312 0.933074 Co 6.249234 -6.346986 15.958872 0.932960 Co 2.512810 16.994282 2.482785 0.932976 Co 11.274854 14.824704 13.476087 0.932870 Co 6.893766 6.389014 6.100527 0.932983 Co 0.000000 17.442207 0.000000 1.124002 Co 4.380956 4.014897 6.954005 1.124104 Co 8.762044 -8.721103 15.105394 1.124008 H 7.759627 19.152397 0.348539 0.113564 H 6.971047 19.991699 2.406680 0.117651 H 10.001823 18.055827 4.268494 0.110372 H 10.798289 17.324781 2.230205 0.121057 H 10.478914 16.602650 9.692900 0.112243 H 9.936108 17.839315 7.824469 0.113232 H 6.451899 18.918054 9.613486 0.115205 H 7.093277 17.756531 11.510594 0.115631 H 3.810156 -1.404781 8.173007 0.118474 H 4.874739 -3.404333 7.864176 0.107876 H 7.147163 -1.797050 4.930276 0.109429 H 5.995837 0.213965 5.157487 0.120830 H 8.627065 18.064742 5.995745 0.110596 H 6.868532 -4.590054 8.263451 0.111479 H 7.111677 21.368461 4.239816 0.111127 H 12.140583 3.461645 5.298668 0.113556 H 11.352003 4.824397 3.542739 0.117634 H 1.239779 7.404710 4.288347 0.110281 H 2.036245 6.005024 5.940596 0.121077 H 1.716870 12.828973 2.834633 0.112247 H 1.174064 10.592531 2.697864 0.113127 H 10.832855 11.602496 0.869140 0.115157 H 11.474233 13.826202 0.926495 0.115658 H 8.191112 -4.955578 19.189471 0.118440 H 9.255695 -4.223258 21.075550 0.107878 H 11.528120 -7.567731 21.150552 0.109458 H 10.376793 -8.376467 19.295356 0.120748 H 13.008021 8.896096 3.417001 0.110577 H 11.249488 -3.284614 21.902777 0.111458 H 11.492633 5.723558 1.433861 0.111127 H 3.378671 15.593958 16.412193 0.113610 H 2.590091 13.391904 16.109979 0.117528 H 5.620867 12.747462 13.502558 0.110318 H 6.417333 14.878195 13.888598 0.121159 H 6.097958 8.776378 9.531866 0.112314 H 5.555152 9.776154 11.537066 0.113164 H 2.070943 7.687450 11.576773 0.115330 H 2.712321 6.625267 9.622310 0.115580 H 12.572200 6.360358 16.756319 0.118467 H 0.493783 7.627590 15.179072 0.107828 H 2.766207 9.364781 18.037971 0.109381 H 1.614880 8.162502 19.665954 0.120837 H 4.246109 11.247162 12.646653 0.110572 H 2.487576 7.874669 13.952570 0.111523 H 2.730721 11.115981 16.385722 0.111133 H 5.383373 6.416397 21.710860 0.113564 H 6.171953 7.255699 19.652719 0.117651 H 3.141177 5.319827 17.790905 0.110372 H 2.344711 4.588781 19.829194 0.121057 H 2.664086 3.866650 12.366499 0.112244 H 3.206892 5.103315 14.234930 0.113231 H 6.691101 6.182054 12.445913 0.115205 H 6.049723 5.020531 10.548805 0.115631 H 9.332844 11.331219 13.886392 0.118472 H 8.268261 9.331667 14.195223 0.107878 H 5.995837 10.938950 17.129123 0.109430 H 7.147163 12.949965 16.901912 0.120831 H 4.515935 5.328742 16.063654 0.110598 H 6.274468 8.145946 13.795948 0.111481 H 6.031323 8.632461 17.819583 0.111128 H 1.002417 -9.274355 16.760731 0.113555 H 1.790997 -7.911603 18.516660 0.117635 H 11.903221 -5.331290 17.771052 0.110280 H 11.106755 -6.730976 16.118803 0.121078 H 11.426130 0.092973 19.224766 0.112247 H 11.968936 -2.143469 19.361535 0.113126 H 2.310145 -1.133504 21.190259 0.115157 H 1.668767 1.090202 21.132904 0.115659 H 4.951888 7.780422 2.869928 0.118442 H 3.887305 8.512742 0.983849 0.107876 H 1.614880 5.168269 0.908847 0.109457 H 2.766207 4.359533 2.764043 0.120749 H 0.134979 -3.839904 18.642398 0.110575 H 1.893512 9.451386 0.156622 0.111458 H 1.650367 -7.012442 20.625538 0.111127 H 9.764329 2.857958 5.647206 0.113610 H 10.552909 0.655904 5.949420 0.117528 H 7.522133 0.011462 8.556841 0.110319 H 6.725667 2.142195 8.170801 0.121158 H 7.045042 -3.959622 12.527533 0.112314 H 7.587848 -2.959846 10.522333 0.113167 H 11.072057 -5.048550 10.482626 0.115330 H 10.430679 -6.110733 12.437089 0.115579 H 0.570800 19.096358 5.303080 0.118466 H 12.649217 20.363590 6.880327 0.107828 H 10.376793 22.100781 4.021428 0.109382 H 11.528120 20.898502 2.393445 0.120836 H 8.896891 -1.488838 9.412746 0.110572 H 10.655424 20.610669 8.106829 0.111522 H 10.412279 -1.620019 5.673677 0.111133 C 9.895365 4.996333 21.841011 0.604329 C 9.347302 18.206112 1.091940 -0.020252 C 8.231461 18.952442 1.149295 -0.095515 C 7.747799 19.445325 2.386827 -0.150660 C 8.402320 19.135840 3.562593 0.086150 C 9.548389 18.309274 3.472149 -0.139888 C 10.017595 17.864787 2.265500 -0.087076 C 9.290787 16.345382 12.057667 0.624709 C 8.857068 17.078976 10.813517 -0.037974 C 9.670619 17.103174 9.686282 -0.096384 C 9.345987 17.820211 8.567871 -0.156613 C 8.121060 18.533427 8.523752 0.086760 C 7.290422 18.472294 9.626722 -0.146223 C 7.670255 17.766720 10.756163 -0.086952 C 4.094044 0.943738 6.924445 0.628474 C 4.824795 -0.371891 6.679586 -0.036447 C 4.480449 -1.488838 7.506813 -0.108559 C 5.125770 -2.666918 7.323720 -0.144761 C 6.132524 -2.850317 6.388402 0.076623 C 6.457156 -1.721907 5.581028 -0.147629 C 5.784234 -0.515808 5.728826 -0.090568 C 7.959401 19.656742 4.848656 0.085720 C 8.189403 18.906592 6.059717 -0.206506 C 7.795113 19.358720 7.323720 0.087710 C 7.139278 20.559725 7.409752 -0.202128 C 7.289108 20.847558 5.014101 -0.200591 C 6.854075 21.335347 6.247222 0.086463 C 1.133321 3.680704 6.811942 0.604367 C 0.585258 4.578592 5.746473 -0.020272 C 12.612417 4.255098 5.071456 -0.095444 C 12.128755 5.080390 4.025840 -0.150720 C 12.783276 6.253376 3.705979 0.086107 C 0.786346 6.588333 4.467028 -0.139734 C 1.255551 5.765587 5.455289 -0.087098 C 0.528743 15.005555 1.875049 0.624639 C 0.095024 13.561293 1.861813 -0.037870 C 0.908576 12.572979 2.404474 -0.096519 C 0.583943 11.245888 2.342708 -0.156385 C 12.502016 10.851072 1.747104 0.086828 C 11.671378 11.836838 1.248562 -0.146221 C 12.051211 13.167750 1.294887 -0.087010 C 8.475001 -7.211123 17.779876 0.628515 C 9.205751 -6.765363 19.041673 -0.036345 C 8.861405 -5.490490 19.595364 -0.108526 C 9.506726 -5.060013 20.707158 -0.144763 C 10.513480 -5.778323 21.333645 0.076577 C 10.838112 -7.041734 20.760100 -0.147670 C 10.165190 -7.516787 19.641689 -0.090520 C 12.340357 7.106688 2.611833 0.085711 C 12.570359 8.530573 2.655952 -0.206542 C 12.176069 9.399168 1.632396 0.087656 C 11.520234 8.873171 0.549279 -0.202082 C 11.670064 6.654560 1.497833 -0.200555 C 11.235031 7.478579 0.458835 0.086472 C 5.514409 -8.677037 15.465845 0.604453 C 4.966345 15.423296 15.220985 -0.020158 C 3.850505 15.000461 15.838648 -0.095706 C 3.366842 13.682285 15.646732 -0.150456 C 4.021364 12.818784 14.790827 0.086101 C 5.167433 13.310394 14.120221 -0.139632 C 5.636638 14.577626 14.338609 -0.087345 C 4.909831 6.857062 8.126683 0.624762 C 4.476112 7.567731 9.384068 -0.038010 C 5.289663 8.531846 9.968642 -0.096464 C 4.965031 9.141901 11.148820 -0.156518 C 3.740104 8.823501 11.788543 0.086749 C 2.909466 7.898867 11.184115 -0.146352 C 3.289299 7.273530 10.008349 -0.086877 C 12.856088 6.267386 19.414477 0.628423 C 0.443839 7.137254 18.397539 -0.036420 C 0.099493 6.979328 17.016620 -0.108608 C 0.744814 7.726931 16.087920 -0.144725 C 1.751568 8.628640 16.396751 0.076690 C 2.076200 8.763642 17.777670 -0.147607 C 1.403278 8.032595 18.748283 -0.090510 C 3.578445 11.444570 14.598910 0.085616 C 3.808447 10.770835 13.343730 -0.206460 C 3.414157 9.450112 13.103283 0.087754 C 2.758321 8.775104 14.100368 -0.202214 C 2.908152 10.705882 15.547464 -0.200479 C 2.473118 9.394074 15.353342 0.086350 C 3.247635 17.732333 0.218388 0.604333 C 3.795698 5.470112 20.967459 -0.020252 C 4.911539 6.216442 20.910104 -0.095513 C 5.395202 6.709325 19.672572 -0.150658 C 4.740680 6.399840 18.496806 0.086150 C 3.594611 5.573274 18.587250 -0.139890 C 3.125405 5.128787 19.793899 -0.087074 C 3.852213 3.609382 10.001732 0.624724 C 4.285932 4.342976 11.245882 -0.037969 C 3.472381 4.367174 12.373117 -0.096381 C 3.797013 5.084211 13.491528 -0.156614 C 5.021940 5.797427 13.535647 0.086757 C 5.852578 5.736294 12.432677 -0.146223 C 5.472745 5.030720 11.303236 -0.086951 C 9.048955 13.679738 15.134954 0.628465 C 8.318205 12.364109 15.379813 -0.036461 C 8.662551 11.247162 14.552586 -0.108561 C 8.017230 10.069082 14.735679 -0.144760 C 7.010476 9.885683 15.670997 0.076626 C 6.685844 11.014093 16.478371 -0.147624 C 7.358766 12.220192 16.330573 -0.090565 C 5.183599 6.920742 17.210743 0.085722 C 4.953597 6.170592 15.999682 -0.206507 C 5.347887 6.622720 14.735679 0.087713 C 6.003722 7.823725 14.649647 -0.202130 C 5.853892 8.111558 17.045298 -0.200592 C 6.288926 8.599347 15.812177 0.086459 C 12.009679 16.416704 15.247457 0.604353 C 12.557742 -8.157408 16.312926 -0.020270 C 0.530583 -8.480902 16.987943 -0.095452 C 1.014245 -7.655610 18.033559 -0.150724 C 0.359724 -6.482624 18.353420 0.086109 C 12.356654 -6.147667 17.592371 -0.139732 C 11.887449 -6.970413 16.604110 -0.087101 C 12.614257 2.269555 20.184350 0.624639 C 13.047976 0.825293 20.197586 -0.037871 C 12.234424 -0.163021 19.654925 -0.096518 C 12.559057 -1.490112 19.716691 -0.156383 C 0.640984 -1.884928 20.312295 0.086830 C 1.471622 -0.899162 20.810837 -0.146222 C 1.091789 0.431750 20.764512 -0.087011 C 4.667999 5.524877 4.279523 0.628512 C 3.937249 5.970637 3.017726 -0.036333 C 4.281595 7.245510 2.464035 -0.108525 C 3.636274 7.675987 1.352241 -0.144763 C 2.629520 6.957677 0.725754 0.076573 C 2.304888 5.694266 1.299299 -0.147671 C 2.977810 5.219213 2.417710 -0.090522 C 0.802643 -5.629312 19.447566 0.085707 C 0.572641 -4.205427 19.403447 -0.206543 C 0.966931 -3.336832 20.427003 0.087657 C 1.622766 -3.862829 21.510120 -0.202080 C 1.472936 -6.081440 20.561566 -0.200557 C 1.907969 -5.257421 21.600564 0.086476 C 7.628591 4.058963 6.593554 0.604471 C 8.176655 2.687296 6.838414 -0.020162 C 9.292495 2.264461 6.220751 -0.095697 C 9.776158 0.946285 6.412667 -0.150452 C 9.121636 0.082784 7.268572 0.086101 C 7.975567 0.574394 7.939178 -0.139633 C 7.506362 1.841626 7.720790 -0.087337 C 8.233169 -5.878938 13.932716 0.624754 C 8.666888 -5.168269 12.675331 -0.038018 C 7.853337 -4.204154 12.090757 -0.096464 C 8.177969 -3.594099 10.910579 -0.156517 C 9.402896 -3.912499 10.270856 0.086752 C 10.233534 -4.837133 10.875284 -0.146349 C 9.853701 -5.462470 12.051050 -0.086877 C 0.286912 19.003386 2.644922 0.628420 C 12.699161 19.873254 3.661860 -0.036422 C 13.043507 19.715328 5.042779 -0.108606 C 12.398186 20.462931 5.971479 -0.144723 C 11.391432 21.364640 5.662648 0.076693 C 11.066800 21.499642 4.281729 -0.147608 C 11.739722 20.768595 3.311116 -0.090511 C 9.564555 -1.291430 7.460489 0.085617 C 9.334553 -1.965165 8.715669 -0.206459 C 9.728843 -3.285888 8.956116 0.087751 C 10.384679 -3.960896 7.959031 -0.202211 C 10.234848 -2.030118 6.511935 -0.200474 C 10.669882 -3.341926 6.706057 0.086350 O 9.146214 4.975955 20.804219 -0.551142 O 11.074292 4.588908 21.740199 -0.570684 O 10.453942 15.816584 11.985313 -0.584122 O 8.531121 16.316599 13.026075 -0.568473 O 3.101748 0.858279 7.660126 -0.576747 O 4.589536 1.973443 6.416859 -0.564807 O 0.384170 2.793005 7.347986 -0.551213 O 2.312248 3.797111 7.215188 -0.570668 O 1.691898 15.207293 2.369179 -0.584089 O 12.912077 15.858612 1.415772 -0.568479 O 7.482704 -6.531276 17.486044 -0.576744 O 8.970492 -8.165559 17.141918 -0.564856 O 4.765258 -7.768960 15.966593 -0.551137 O 6.693336 -8.386019 15.163410 -0.570756 O 6.072986 7.184123 7.704907 -0.584164 O 4.150165 6.032788 7.617552 -0.568528 O 11.863792 5.672996 18.972627 -0.576833 O 0.208579 6.192116 20.560022 -0.564726 O 3.996786 17.711955 1.255180 -0.551142 O 2.068708 17.324908 0.319200 -0.570679 O 2.689058 3.080584 10.074086 -0.584157 O 4.611879 3.580599 9.033324 -0.568476 O 10.041252 13.594279 14.399273 -0.576703 O 8.553464 14.709443 15.642540 -0.564813 O 12.758830 15.529005 14.711413 -0.551179 O 10.830752 16.533111 14.844211 -0.570642 O 11.451102 2.471293 19.690220 -0.584089 O 0.230923 3.122612 20.643627 -0.568471 O 5.660296 6.204724 4.573355 -0.576749 O 4.172508 4.570441 4.917481 -0.564820 O 8.377742 4.967040 6.092806 -0.551134 O 6.449664 4.349981 6.895989 -0.570760 O 7.070014 -5.551877 14.354492 -0.584161 O 8.992835 -6.703212 14.441847 -0.568510 O 1.279208 18.408996 3.086772 -0.576827 O 12.934421 18.928116 1.499377 -0.564715 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 10.630190 4.258282 19.576614 0.932991 95.211131 0.20837639E+04 0.67378751E+05 16.000610 14.047092 0.437332 2.008493 0.998511 45.788634 121.601647 0.533428 0.355104 -1.191371 -0.032382 -0.008722 -0.075339 0.082466 0.009552 -0.038457 -0.031850 -0.108399 0.118178 -0.085718 0.008575 0.077143 18.436766 18.502917 -1.868245 -3.883160 19.929856 -0.644837 16.877525 2.734479 2 Co 1.868146 2.088704 8.583312 0.933074 95.203955 0.20835550E+04 0.67370237E+05 15.999771 14.046341 0.437285 2.008500 0.998508 45.786924 121.595100 0.533446 0.355102 -1.191374 -0.032429 -0.060831 0.045243 0.082456 -0.038030 0.011015 0.013778 -0.139656 0.024468 -0.085717 0.008612 0.077105 18.435829 18.501984 -2.428547 3.559488 18.197976 1.644231 18.607527 2.734533 3 Co 6.249234 -6.346986 15.958872 0.932960 95.209436 0.20836919E+04 0.67375785E+05 16.000251 14.046703 0.437532 2.008547 0.998512 45.788877 121.601381 0.533444 0.355097 -1.191378 -0.032378 0.069598 0.030112 0.082456 0.028512 0.027504 0.018043 -0.084415 0.190132 -0.085714 0.008522 0.077191 18.436495 18.501626 4.296648 0.323670 17.081627 -0.999767 19.726231 2.734452 4 Co 2.512810 16.994282 2.482785 0.932976 95.211841 0.20837907E+04 0.67379814E+05 16.000646 14.047155 0.437303 2.008479 0.998511 45.789015 121.602708 0.533429 0.355103 -1.191373 0.032380 -0.008725 0.075338 0.082465 -0.009562 -0.038461 0.031840 -0.108408 0.118170 -0.085723 0.008584 0.077139 18.436765 18.502970 1.868205 -3.883133 19.929778 0.644837 16.877549 2.734473 5 Co 11.274854 14.824704 13.476087 0.932870 95.219639 0.20840047E+04 0.67388651E+05 16.001720 14.048059 0.437008 2.008387 0.998508 45.790186 121.608649 0.533400 0.355112 -1.191362 0.032455 -0.060850 -0.045256 0.082488 0.038005 0.010987 -0.013776 -0.139633 0.024415 -0.085678 0.008585 0.077093 18.438062 18.504308 2.428767 3.559932 18.200184 -1.644245 18.609694 2.734412 6 Co 6.893766 6.389014 6.100527 0.932983 95.205294 0.20835731E+04 0.67371009E+05 15.999896 14.046385 0.437571 2.008574 0.998512 45.787406 121.596790 0.533446 0.355101 -1.191374 0.032380 0.069615 -0.030107 0.082469 -0.028511 0.027514 -0.018048 -0.084473 0.190087 -0.085733 0.008544 0.077189 18.436098 18.501134 -4.296542 0.323607 17.081222 0.999818 19.725937 2.734450 7 Co 0.000000 17.442207 0.000000 1.124002 105.282213 0.19040324E+04 0.59968737E+05 17.453105 13.812475 0.691130 2.117767 0.997771 42.576341 110.233273 0.517554 0.375751 -1.179075 -0.000001 -0.015095 0.000003 0.015095 -0.000052 0.037613 0.000066 0.022063 -0.010744 -0.033877 -0.009240 0.043117 22.176194 22.555504 -0.000005 -2.305900 21.945822 0.000052 22.027256 2.954145 8 Co 4.380956 4.014897 6.954005 1.124104 105.281012 0.19039708E+04 0.59966554E+05 17.453342 13.812532 0.690879 2.117697 0.997766 42.575873 110.233305 0.517535 0.375766 -1.179058 -0.000030 0.007527 0.013040 0.015056 0.032638 -0.018617 -0.002623 0.018656 -0.023628 -0.033765 -0.009522 0.043287 22.176533 22.555654 -1.996248 1.152558 22.007539 -0.034860 21.966405 2.954366 9 Co 8.762044 -8.721103 15.105394 1.124008 105.285047 0.19040533E+04 0.59969860E+05 17.453905 13.812931 0.690872 2.117683 0.997766 42.577340 110.238083 0.517521 0.375772 -1.179053 0.000024 0.007521 -0.013031 0.015046 -0.032600 -0.018724 0.002493 0.018095 -0.023428 -0.033850 -0.009302 0.043151 22.177322 22.556400 1.996350 1.152602 22.008301 0.034935 21.967265 2.954151 10 H 7.759627 19.152397 0.348539 0.113564 1.201671 0.84049378E+01 0.82951151E+02 1.820498 1.656530 -0.972793 2.415113 0.997647 3.463699 9.501074 0.506900 1.224322 -0.721888 -0.020255 0.006374 -0.034663 0.040650 -0.012114 0.006485 -0.003525 0.009478 0.023778 -0.016995 0.001137 0.015858 1.939722 2.002497 -0.174482 0.562313 1.420410 -0.084381 2.396259 0.000148 11 H 6.971047 19.991699 2.406680 0.117651 1.210748 0.88944861E+01 0.88325636E+02 1.782604 1.673547 -0.952760 2.426176 0.998419 3.325241 8.913836 0.522341 1.180827 -0.734287 -0.032770 0.019908 -0.000666 0.038349 -0.015004 0.002367 0.000393 0.013232 0.013932 -0.018832 0.004434 0.014399 1.845214 2.143525 -0.432339 0.022508 1.673804 0.164418 1.718312 0.000022 12 H 10.001823 18.055827 4.268494 0.110372 1.220242 0.94132705E+01 0.95436028E+02 1.832757 1.753877 -0.992997 2.403265 0.997400 3.504485 9.697981 0.492998 1.225432 -0.722752 0.021483 -0.011485 0.030287 0.038868 -0.015058 0.004206 -0.002712 0.003628 0.014268 -0.017572 0.002425 0.015148 1.861935 1.697885 -0.113863 0.145168 1.516891 -0.028694 2.371029 0.000012 13 H 10.798289 17.324781 2.230205 0.121057 1.130119 0.80452812E+01 0.79422713E+02 1.815881 1.672673 -1.250930 2.290650 0.994257 3.627601 10.322803 0.475763 1.304104 -0.702671 0.035651 -0.023212 0.001173 0.042557 -0.012995 0.008106 -0.001503 0.003908 0.015254 -0.016554 0.000894 0.015660 1.943506 2.304168 -0.619196 -0.264825 1.896232 0.229425 1.630119 -0.000035 14 H 10.478914 16.602650 9.692900 0.112243 1.235083 0.92360428E+01 0.92043887E+02 1.763211 1.672243 -1.009995 2.393361 0.997981 3.320396 8.747409 0.541319 1.135387 -0.745890 0.034778 -0.021791 -0.002845 0.041139 -0.011258 -0.009204 -0.001775 0.015027 -0.002025 -0.015810 -0.001256 0.017066 1.782745 1.957339 -0.442274 0.050351 1.746644 -0.157349 1.644251 0.000007 15 H 9.936108 17.839315 7.824469 0.113232 1.205488 0.88356660E+01 0.87712463E+02 1.780173 1.669426 -0.972569 2.411297 0.998349 3.383845 9.108841 0.521625 1.182840 -0.733001 0.026166 -0.001231 -0.027671 0.038103 -0.011576 -0.007786 -0.005023 0.014133 0.005949 -0.018015 0.003591 0.014424 1.850061 1.686970 0.002048 -0.395682 1.495626 -0.193245 2.367586 0.000017 16 H 6.451899 18.918054 9.613486 0.115205 1.193341 0.91255282E+01 0.90904202E+02 1.742669 1.679888 -0.881323 2.456414 0.998786 3.305914 8.781340 0.530208 1.159668 -0.740037 -0.034359 0.015555 0.002449 0.037796 -0.010757 -0.006149 -0.006770 0.024586 0.007573 -0.020745 0.004673 0.016072 1.748049 2.018997 -0.301404 0.074789 1.636515 -0.184071 1.588634 0.000036 17 H 7.093277 17.756531 11.510594 0.115631 1.175384 0.87136890E+01 0.86634751E+02 1.791063 1.689417 -0.857107 2.471480 0.998890 3.386250 9.272952 0.501549 1.228296 -0.722492 -0.026774 0.001294 0.033583 0.042969 -0.007773 -0.011222 -0.003233 0.021251 0.011637 -0.017480 -0.000843 0.018322 1.864020 1.723756 0.086137 -0.415021 1.515157 -0.245644 2.353147 -0.000030 18 H 3.810156 -1.404781 8.173007 0.118474 1.244069 0.91880262E+01 0.91432666E+02 1.769759 1.665713 -1.049080 2.377982 0.997708 3.312773 8.716808 0.543522 1.132425 -0.746487 -0.028698 0.000469 0.028776 0.040644 0.002157 -0.016540 -0.006795 -0.003968 0.007678 -0.017580 -0.001282 0.018862 1.812670 2.020945 -0.214958 -0.465530 1.670105 0.098629 1.746960 -0.000129 19 H 4.874739 -3.404333 7.864176 0.107876 1.214780 0.90323739E+01 0.89501980E+02 1.739654 1.649687 -0.973226 2.406714 0.998262 3.327854 8.738313 0.547070 1.129881 -0.746896 -0.013481 -0.026537 0.020851 0.036342 -0.000458 -0.014824 -0.006656 -0.007564 -0.004154 -0.018178 0.003419 0.014760 1.774461 1.596600 0.022512 -0.110351 2.129850 -0.377267 1.596932 0.000063 20 H 7.147163 -1.797050 4.930276 0.109429 1.249755 0.96584820E+01 0.98066364E+02 1.830990 1.753930 -0.945793 2.421939 0.998280 3.437571 9.366919 0.505066 1.194392 -0.731017 0.029266 0.001796 -0.026238 0.039347 -0.002960 -0.015629 -0.007480 -0.005699 -0.001009 -0.019552 0.004259 0.015294 1.861605 2.001058 -0.226080 -0.415224 1.765090 0.157741 1.818667 0.000071 21 H 5.995837 0.213965 5.157487 0.120830 1.246437 0.94969230E+01 0.95884467E+02 1.826518 1.738836 -0.950936 2.432648 0.998196 3.331733 9.011260 0.508131 1.193893 -0.732128 0.010003 0.032135 -0.025801 0.042407 -0.001703 -0.011220 -0.011856 -0.005450 0.009230 -0.016898 0.000098 0.016800 1.860852 1.549028 0.009449 -0.077472 2.291833 -0.386799 1.741697 0.000102 22 H 8.627065 18.064742 5.995745 0.110596 1.298607 0.10276011E+02 0.10649166E+03 1.904090 1.825964 -1.252989 2.274552 0.995568 3.650131 10.212203 0.485762 1.216721 -0.724045 0.014565 -0.034634 -0.002595 0.037661 -0.008375 -0.001372 0.001672 -0.021065 -0.003415 -0.012935 -0.001358 0.014293 1.937754 1.640239 -0.325271 -0.097718 2.126480 0.059175 2.046543 0.000004 23 H 6.868532 -4.590054 8.263451 0.111479 1.183895 0.93395321E+01 0.96080719E+02 1.890496 1.817786 -1.438188 2.190857 0.991684 3.940544 11.595226 0.448749 1.326758 -0.696900 -0.007033 0.011407 0.030711 0.033507 -0.006171 -0.004747 0.002308 -0.009414 0.021165 -0.011874 0.001500 0.010374 1.926278 1.623490 -0.193271 -0.090256 1.816945 0.115339 2.338398 -0.000003 24 H 7.111677 21.368461 4.239816 0.111127 1.233532 0.96661109E+01 0.98665470E+02 1.837748 1.768448 -1.148980 2.323286 0.996158 3.610722 10.030679 0.494571 1.213288 -0.724447 -0.006957 0.018032 -0.028116 0.034119 -0.006336 0.000729 -0.006102 -0.007048 0.021507 -0.011209 -0.000283 0.011491 1.866290 1.539343 -0.210761 0.080673 1.894172 -0.090702 2.165355 0.000011 25 H 12.140583 3.461645 5.298668 0.113556 1.201784 0.84057391E+01 0.82960275E+02 1.820540 1.656553 -0.972764 2.415111 0.997646 3.463746 9.500988 0.506928 1.224238 -0.721907 -0.020289 -0.033197 0.011809 0.040659 0.011651 0.007261 -0.005447 -0.006062 -0.022803 -0.017001 0.001162 0.015840 1.939773 2.002532 0.574266 -0.130067 2.225469 -0.380394 1.591317 0.000149 26 H 11.352003 4.824397 3.542739 0.117634 1.210530 0.88925789E+01 0.88301662E+02 1.782365 1.673351 -0.952635 2.426230 0.998423 3.325015 8.912877 0.522381 1.180803 -0.734294 -0.032792 -0.010529 -0.016942 0.038382 0.009543 0.011793 -0.006079 0.003390 -0.015607 -0.018815 0.004433 0.014382 1.844953 2.143170 0.235598 0.363057 1.564617 -0.101470 1.827072 0.000022 27 H 1.239779 7.404710 4.288347 0.110281 1.220245 0.94128851E+01 0.95427817E+02 1.832459 1.753599 -0.991819 2.403698 0.997412 3.504519 9.696752 0.493156 1.225093 -0.722827 0.021504 0.032025 -0.005189 0.038922 0.011166 0.010925 -0.002532 -0.005396 -0.012938 -0.017561 0.002425 0.015136 1.861628 1.697617 0.182617 0.026011 2.181974 -0.355422 1.705294 0.000012 28 H 2.036245 6.005024 5.940596 0.121077 1.129972 0.80440238E+01 0.79406587E+02 1.815671 1.672503 -1.250424 2.290874 0.994267 3.627279 10.321386 0.475807 1.304042 -0.702685 0.035644 0.012613 0.019511 0.042547 0.013521 0.007220 -0.003386 -0.004592 -0.010224 -0.016564 0.000893 0.015672 1.943259 2.303849 0.080241 0.668503 1.497816 0.000514 2.028112 -0.000035 29 H 1.716870 12.828973 2.834633 0.112247 1.234854 0.92339541E+01 0.92016745E+02 1.762880 1.671964 -1.009242 2.393665 0.997982 3.320206 8.746259 0.541414 1.135265 -0.745919 0.034789 0.008433 0.020306 0.041155 -0.002348 0.014350 -0.001922 0.008623 -0.021239 -0.015802 -0.001266 0.017068 1.782400 1.956914 0.264634 0.357710 1.805782 0.122960 1.584502 0.000007 30 H 1.174064 10.592531 2.697864 0.113127 1.205994 0.88400301E+01 0.87765991E+02 1.780614 1.669789 -0.972876 2.411110 0.998347 3.384515 9.110961 0.521595 1.182771 -0.733017 0.026215 -0.023351 0.014887 0.038133 -0.000965 0.013940 -0.001832 0.002218 -0.029672 -0.018033 0.003601 0.014432 1.850548 1.687390 -0.343889 0.196165 2.317652 -0.281096 1.546602 0.000017 31 H 10.832855 11.602496 0.869140 0.115157 1.193477 0.91267975E+01 0.90919888E+02 1.742796 1.680001 -0.881167 2.456461 0.998787 3.306095 8.781930 0.530192 1.159664 -0.740039 -0.034378 -0.005669 -0.014704 0.037818 0.000038 0.012392 -0.003577 0.006648 -0.046184 -0.020743 0.004674 0.016069 1.748179 2.019167 0.215509 0.223661 1.760148 0.112786 1.465222 0.000036 32 H 11.474233 13.826202 0.926495 0.115658 1.175522 0.87152457E+01 0.86657284E+02 1.791520 1.689821 -0.858134 2.471103 0.998882 3.386421 9.274912 0.501358 1.228664 -0.722411 -0.026772 0.028418 -0.017906 0.042952 -0.005836 0.012337 -0.005505 0.006116 -0.033786 -0.017482 -0.000841 0.018324 1.864518 1.724187 -0.402640 0.132962 2.357105 -0.240131 1.512261 -0.000030 33 H 8.191112 -4.955578 19.189471 0.118440 1.243964 0.91870829E+01 0.91420489E+02 1.769623 1.665602 -1.049026 2.378028 0.997716 3.312678 8.716287 0.543556 1.132390 -0.746497 -0.028713 0.024673 -0.014812 0.040652 -0.015398 0.006403 0.002585 -0.011233 -0.014197 -0.017569 -0.001296 0.018865 1.812523 2.020758 -0.295628 0.418858 1.642210 -0.082570 1.774602 -0.000129 34 H 9.255695 -4.223258 21.075550 0.107878 1.214933 0.90337339E+01 0.89518918E+02 1.739814 1.649821 -0.973316 2.406661 0.998262 3.327981 8.738845 0.547042 1.129894 -0.746893 -0.013497 0.031326 0.012541 0.036342 -0.012603 0.007807 0.005867 -0.008934 -0.008242 -0.018175 0.003424 0.014751 1.774630 1.596727 -0.106847 0.035679 2.057117 0.419475 1.670044 0.000063 35 H 11.528120 -7.567731 21.150552 0.109458 1.249705 0.96580344E+01 0.98061162E+02 1.830986 1.753924 -0.945701 2.421989 0.998279 3.437471 9.366764 0.505049 1.194440 -0.731006 0.029243 -0.023600 0.011584 0.039323 -0.012062 0.010370 0.005188 -0.009664 -0.012950 -0.019550 0.004240 0.015310 1.861601 2.001050 -0.246560 0.403392 1.668672 -0.102068 1.915080 0.000071 36 H 10.376793 -8.376467 19.295356 0.120748 1.246333 0.94956633E+01 0.95865479E+02 1.826109 1.738471 -0.949782 2.433058 0.998211 3.331863 9.010368 0.508310 1.193551 -0.732205 0.010015 -0.038457 -0.014933 0.042452 -0.008872 0.007075 0.005118 -0.017112 -0.025843 -0.016893 0.000092 0.016801 1.860427 1.548722 -0.071792 0.030542 2.213646 0.431451 1.818913 0.000102 37 H 13.008021 8.896096 3.417001 0.110577 1.298953 0.10279495E+02 0.10653730E+03 1.904464 1.826301 -1.253302 2.274412 0.995558 3.650600 10.214131 0.485704 1.216758 -0.724036 0.014551 0.015062 0.031293 0.037655 0.003003 0.007946 0.004468 -0.010445 0.028456 -0.012942 -0.001356 0.014298 1.938142 1.640529 0.078041 0.330656 2.015695 0.005024 2.158203 0.000004 38 H 11.249488 -3.284614 21.902777 0.111458 1.184324 0.93435703E+01 0.96130510E+02 1.890739 1.818004 -1.438695 2.190577 0.991674 3.941100 11.596516 0.448797 1.326502 -0.696949 -0.007017 0.020908 -0.025245 0.033522 -0.001029 0.007730 -0.003694 -0.011809 0.013918 -0.011876 0.001501 0.010375 1.926528 1.623670 0.018474 0.212555 2.108439 -0.283536 2.047477 -0.000003 39 H 11.492633 5.723558 1.433861 0.111127 1.233280 0.96635788E+01 0.98632839E+02 1.837489 1.768211 -1.148245 2.323621 0.996152 3.610295 10.029040 0.494608 1.213282 -0.724451 -0.006954 -0.033365 -0.001556 0.034117 0.003801 0.005115 -0.000073 -0.017758 -0.010605 -0.011202 -0.000290 0.011492 1.866023 1.539148 0.175202 0.142153 2.175770 -0.072056 1.883149 0.000011 40 H 3.378671 15.593958 16.412193 0.113610 1.201369 0.84025261E+01 0.82920647E+02 1.820111 1.656233 -0.972585 2.415227 0.997649 3.463311 9.499344 0.506978 1.224233 -0.721908 -0.020260 0.026822 0.022843 0.040641 0.000455 -0.013736 0.008954 0.000073 -0.004479 -0.016997 0.001147 0.015850 1.939273 2.002032 -0.399551 -0.432080 2.078720 0.464547 1.737066 0.000148 41 H 2.590091 13.391904 16.109979 0.117528 1.211305 0.88993938E+01 0.88386513E+02 1.783158 1.674014 -0.953033 2.426001 0.998416 3.325943 8.916315 0.522266 1.180834 -0.734287 -0.032804 -0.009385 0.017585 0.038385 0.005457 -0.014187 0.005691 0.002710 -0.017691 -0.018850 0.004440 0.014410 1.845812 2.144312 0.196803 -0.385897 1.850142 -0.062982 1.542983 0.000022 42 H 5.620867 12.747462 13.502558 0.110318 1.220590 0.94164364E+01 0.95475739E+02 1.833065 1.754136 -0.992970 2.403222 0.997404 3.504958 9.699540 0.492979 1.225381 -0.722763 0.021464 -0.020489 -0.025105 0.038868 0.003873 -0.015162 0.005240 -0.000792 0.001214 -0.017593 0.002436 0.015158 1.862259 1.698147 -0.068844 -0.171268 2.133048 0.384345 1.755583 0.000012 43 H 6.417333 14.878195 13.888598 0.121159 1.129576 0.80406696E+01 0.79363960E+02 1.815121 1.672062 -1.250439 2.290894 0.994267 3.626554 10.318178 0.475917 1.303899 -0.702715 0.035656 0.010552 -0.020685 0.042550 -0.000510 -0.015276 0.004899 -0.001956 -0.002404 -0.016523 0.000893 0.015630 1.942623 2.302980 0.538511 -0.403495 1.894516 -0.229753 1.630373 -0.000035 44 H 6.097958 8.776378 9.531866 0.112314 1.234642 0.92319936E+01 0.91992803E+02 1.762717 1.671816 -1.009142 2.393764 0.997988 3.319911 8.745421 0.541421 1.135305 -0.745909 0.034760 0.013373 -0.017440 0.041124 0.013578 -0.005163 0.003707 0.011671 -0.012050 -0.015801 -0.001246 0.017047 1.782234 1.956727 0.177446 -0.407979 1.533205 0.034330 1.856770 0.000007 45 H 5.555152 9.776154 11.537066 0.113164 1.205827 0.88385205E+01 0.87746921E+02 1.780409 1.669614 -0.972568 2.411234 0.998348 3.384331 9.110140 0.521639 1.182725 -0.733027 0.026186 0.024613 0.012756 0.038134 0.012528 -0.006122 0.006870 0.010976 -0.003539 -0.018021 0.003606 0.014416 1.850326 1.687196 0.341754 0.199683 1.982549 0.474321 1.881233 0.000017 46 H 2.070943 7.687450 11.576773 0.115330 1.193347 0.91260922E+01 0.90915880E+02 1.743146 1.680325 -0.883205 2.455803 0.998773 3.305555 8.782148 0.529929 1.160201 -0.739914 -0.034342 -0.009902 0.012214 0.037770 0.010669 -0.006242 0.010348 0.018324 -0.010942 -0.020714 0.004702 0.016012 1.748533 2.019593 0.085967 -0.298549 1.441547 0.071341 1.784460 0.000035 47 H 2.712321 6.625267 9.622310 0.115580 1.175372 0.87135237E+01 0.86632454E+02 1.791035 1.689392 -0.857332 2.471393 0.998890 3.386244 9.272816 0.501558 1.228282 -0.722496 -0.026799 -0.029751 -0.015668 0.042997 0.013599 -0.001121 0.008734 0.011699 -0.016904 -0.017472 -0.000833 0.018305 1.863990 1.723723 0.316345 0.282104 1.930889 0.485678 1.937359 -0.000030 48 H 12.572200 6.360358 16.756319 0.118467 1.244214 0.91893618E+01 0.91449590E+02 1.769928 1.665859 -1.049074 2.377974 0.997708 3.312921 8.717467 0.543484 1.132459 -0.746479 -0.028681 -0.025164 -0.013966 0.040631 0.013246 0.010146 0.004211 0.000543 0.021171 -0.017581 -0.001295 0.018877 1.812848 2.021157 0.510726 0.046613 1.813340 -0.016038 1.604045 -0.000129 49 H 0.493783 7.627590 15.179072 0.107828 1.214839 0.90329028E+01 0.89508282E+02 1.739697 1.649724 -0.973085 2.406773 0.998266 3.327938 8.738506 0.547071 1.129865 -0.746900 -0.013485 -0.004790 -0.033438 0.036371 0.013064 0.007003 0.000793 0.002602 0.026305 -0.018170 0.003421 0.014749 1.774504 1.596631 0.084314 0.074675 1.403465 -0.042128 2.323416 0.000063 50 H 2.766207 9.364781 18.037971 0.109381 1.249944 0.96603278E+01 0.98089830E+02 1.831183 1.754105 -0.946085 2.421776 0.998276 3.437826 9.367851 0.505037 1.194402 -0.731015 0.029266 0.021840 0.014684 0.039359 0.015020 0.005250 0.002292 0.003318 0.025925 -0.019551 0.004252 0.015299 1.861805 2.001281 0.472718 0.011824 1.942094 -0.055681 1.642041 0.000071 51 H 1.614880 8.162502 19.665954 0.120837 1.246505 0.94975968E+01 0.95893326E+02 1.826622 1.738928 -0.951088 2.432575 0.998192 3.331762 9.011544 0.508102 1.193935 -0.732119 0.010006 0.006284 0.040702 0.042382 0.010556 0.004140 0.006740 0.003419 0.035820 -0.016892 0.000090 0.016802 1.860961 1.549103 0.062374 0.046925 1.544330 -0.044822 2.489451 0.000102 52 H 4.246109 11.247162 12.646653 0.110572 1.298523 0.10275171E+02 0.10648063E+03 1.904007 1.825892 -1.252911 2.274609 0.995573 3.649995 10.211664 0.485772 1.216724 -0.724046 0.014552 0.019574 -0.028693 0.037659 0.005363 -0.006569 -0.006143 -0.013309 0.019793 -0.012921 -0.001373 0.014294 1.937668 1.640172 0.247240 -0.232813 2.117679 -0.064188 2.055154 0.000004 53 H 2.487576 7.874669 13.952570 0.111523 1.183737 0.93380343E+01 0.96061878E+02 1.890364 1.817669 -1.438344 2.190821 0.991684 3.940320 11.594525 0.448751 1.326800 -0.696891 -0.007018 -0.032286 -0.005473 0.033490 0.007199 -0.002982 0.001384 -0.015823 0.001940 -0.011879 0.001501 0.010378 1.926139 1.623386 0.174773 -0.122237 2.307724 0.168106 1.847309 -0.000003 54 H 2.730721 11.115981 16.385722 0.111133 1.233612 0.96668635E+01 0.98674845E+02 1.837802 1.768495 -1.148995 2.323290 0.996160 3.610820 10.030962 0.494575 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1.832730 1.753854 -0.992986 2.403270 0.997400 3.504459 9.697840 0.493005 1.225420 -0.722755 -0.021483 -0.011485 -0.030287 0.038868 0.015058 0.004206 0.002712 0.003627 0.014267 -0.017572 0.002424 0.015148 1.861907 1.697862 0.113861 0.145165 1.516871 0.028694 2.370989 0.000012 58 H 2.344711 4.588781 19.829194 0.121057 1.130118 0.80452703E+01 0.79422511E+02 1.815874 1.672667 -1.250927 2.290650 0.994257 3.627594 10.322748 0.475766 1.304096 -0.702673 -0.035651 -0.023211 -0.001173 0.042557 0.012994 0.008106 0.001503 0.003907 0.015254 -0.016554 0.000894 0.015660 1.943499 2.304159 0.619193 -0.264823 1.896225 -0.229424 1.630112 -0.000035 59 H 2.664086 3.866650 12.366499 0.112244 1.235093 0.92361606E+01 0.92045625E+02 1.763248 1.672275 -1.009965 2.393378 0.997981 3.320395 8.747517 0.541301 1.135417 -0.745883 -0.034779 -0.021790 0.002845 0.041139 0.011258 -0.009203 0.001776 0.015030 -0.002024 -0.015811 -0.001255 0.017066 1.782784 1.957382 0.442290 0.050354 1.746682 0.157356 1.644287 0.000007 60 H 3.206892 5.103315 14.234930 0.113231 1.205490 0.88356912E+01 0.87712802E+02 1.780177 1.669430 -0.972569 2.411296 0.998349 3.383854 9.108879 0.521623 1.182843 -0.733000 -0.026166 -0.001231 0.027671 0.038103 0.011577 -0.007786 0.005023 0.014134 0.005950 -0.018016 0.003591 0.014424 1.850065 1.686973 -0.002048 -0.395682 1.495630 0.193246 2.367591 0.000017 61 H 6.691101 6.182054 12.445913 0.115205 1.193330 0.91254288E+01 0.90903012E+02 1.742664 1.679883 -0.881312 2.456420 0.998786 3.305896 8.781298 0.530206 1.159675 -0.740036 0.034359 0.015556 -0.002449 0.037796 0.010757 -0.006149 0.006770 0.024586 0.007574 -0.020745 0.004674 0.016072 1.748044 2.018991 0.301402 0.074789 1.636511 0.184069 1.588629 0.000035 62 H 6.049723 5.020531 10.548805 0.115631 1.175363 0.87134910E+01 0.86632273E+02 1.791040 1.689397 -0.857073 2.471497 0.998891 3.386219 9.272834 0.501552 1.228295 -0.722492 0.026776 0.001295 -0.033582 0.042969 0.007774 -0.011222 0.003233 0.021251 0.011635 -0.017480 -0.000843 0.018323 1.863996 1.723735 -0.086135 -0.415013 1.515140 0.245638 2.353112 -0.000030 63 H 9.332844 11.331219 13.886392 0.118472 1.244079 0.91881112E+01 0.91433645E+02 1.769759 1.665714 -1.049116 2.377962 0.997708 3.312797 8.716853 0.543526 1.132415 -0.746489 0.028698 0.000469 -0.028776 0.040643 -0.002158 -0.016539 0.006795 -0.003967 0.007675 -0.017579 -0.001282 0.018862 1.812669 2.020944 0.214957 -0.465528 1.670105 -0.098628 1.746958 -0.000129 64 H 8.268261 9.331667 14.195223 0.107878 1.214774 0.90323329E+01 0.89501575E+02 1.739660 1.649692 -0.973203 2.406727 0.998263 3.327843 8.738317 0.547064 1.129892 -0.746893 0.013481 -0.026537 -0.020852 0.036342 0.000458 -0.014823 0.006656 -0.007563 -0.004151 -0.018177 0.003418 0.014759 1.774466 1.596604 -0.022512 -0.110352 2.129858 0.377270 1.596937 0.000063 65 H 5.995837 10.938950 17.129123 0.109430 1.249738 0.96583020E+01 0.98063940E+02 1.830961 1.753903 -0.945794 2.421939 0.998280 3.437547 9.366781 0.505075 1.194378 -0.731020 -0.029266 0.001796 0.026239 0.039347 0.002960 -0.015629 0.007480 -0.005698 -0.001008 -0.019552 0.004258 0.015295 1.861574 2.001024 0.226072 -0.415213 1.765061 -0.157736 1.818638 0.000071 66 H 7.147163 12.949965 16.901912 0.120831 1.246406 0.94966022E+01 0.95880101E+02 1.826457 1.738781 -0.950946 2.432643 0.998196 3.331712 9.011053 0.508152 1.193858 -0.732136 -0.010003 0.032136 0.025801 0.042408 0.001703 -0.011220 0.011857 -0.005452 0.009228 -0.016898 0.000098 0.016800 1.860788 1.548980 -0.009450 -0.077468 2.291745 0.386779 1.741641 0.000102 67 H 4.515935 5.328742 16.063654 0.110598 1.298599 0.10275934E+02 0.10649072E+03 1.904087 1.825961 -1.252982 2.274557 0.995568 3.650117 10.212171 0.485761 1.216726 -0.724044 -0.014565 -0.034634 0.002595 0.037661 0.008375 -0.001372 -0.001673 -0.021064 -0.003415 -0.012934 -0.001359 0.014293 1.937750 1.640236 0.325270 -0.097717 2.126476 -0.059175 2.046538 0.000004 68 H 6.274468 8.145946 13.795948 0.111481 1.183884 0.93394210E+01 0.96079314E+02 1.890486 1.817777 -1.438184 2.190861 0.991684 3.940525 11.595163 0.448749 1.326761 -0.696899 0.007033 0.011407 -0.030711 0.033508 0.006171 -0.004748 -0.002308 -0.009414 0.021165 -0.011874 0.001500 0.010375 1.926267 1.623482 0.193269 -0.090255 1.816936 -0.115338 2.338384 -0.000003 69 H 6.031323 8.632461 17.819583 0.111128 1.233541 0.96662108E+01 0.98666738E+02 1.837756 1.768455 -1.148983 2.323285 0.996158 3.610746 10.030756 0.494571 1.213285 -0.724448 0.006957 0.018032 0.028117 0.034119 0.006336 0.000729 0.006103 -0.007050 0.021509 -0.011210 -0.000282 0.011492 1.866297 1.539348 0.210762 0.080673 1.894180 0.090701 2.165364 0.000011 70 H 1.002417 -9.274355 16.760731 0.113555 1.201817 0.84060357E+01 0.82964161E+02 1.820594 1.656597 -0.972790 2.415098 0.997646 3.463815 9.501317 0.506913 1.224260 -0.721902 0.020290 -0.033197 -0.011809 0.040659 -0.011651 0.007261 0.005447 -0.006061 -0.022803 -0.017002 0.001161 0.015840 1.939834 2.002598 -0.574294 -0.130073 2.225542 0.380412 1.591362 0.000149 71 H 1.790997 -7.911603 18.516660 0.117635 1.210525 0.88925318E+01 0.88301104E+02 1.782363 1.673348 -0.952620 2.426239 0.998423 3.325006 8.912857 0.522380 1.180806 -0.734293 0.032792 -0.010529 0.016942 0.038383 -0.009543 0.011793 0.006079 0.003391 -0.015607 -0.018816 0.004433 0.014383 1.844950 2.143165 -0.235597 0.363055 1.564615 0.101471 1.827069 0.000022 72 H 11.903221 -5.331290 17.771052 0.110280 1.220274 0.94131781E+01 0.95431696E+02 1.832500 1.753636 -0.991838 2.403687 0.997411 3.504575 9.697008 0.493146 1.225107 -0.722824 -0.021504 0.032024 0.005189 0.038922 -0.011166 0.010925 0.002532 -0.005396 -0.012938 -0.017561 0.002425 0.015136 1.861671 1.697653 -0.182622 0.026013 2.182029 0.355437 1.705332 0.000012 73 H 11.106755 -6.730976 16.118803 0.121078 1.129992 0.80442176E+01 0.79409150E+02 1.815708 1.672534 -1.250491 2.290843 0.994266 3.627339 10.321672 0.475797 1.304060 -0.702681 -0.035644 0.012610 -0.019511 0.042547 -0.013520 0.007220 0.003386 -0.004592 -0.010223 -0.016564 0.000893 0.015671 1.943300 2.303900 -0.080242 0.668522 1.497844 -0.000512 2.028156 -0.000035 74 H 11.426130 0.092973 19.224766 0.112247 1.234899 0.92344066E+01 0.92022714E+02 1.762953 1.672029 -1.009233 2.393669 0.997982 3.320259 8.746571 0.541390 1.135298 -0.745911 -0.034790 0.008432 -0.020306 0.041155 0.002349 0.014349 0.001923 0.008624 -0.021244 -0.015802 -0.001266 0.017068 1.782475 1.956999 -0.264652 0.357732 1.805864 -0.122968 1.584563 0.000007 75 H 11.968936 -2.143469 19.361535 0.113126 1.206006 0.88401477E+01 0.87767551E+02 1.780634 1.669806 -0.972886 2.411105 0.998347 3.384543 9.111091 0.521588 1.182780 -0.733015 -0.026215 -0.023352 -0.014887 0.038133 0.000965 0.013940 0.001832 0.002218 -0.029673 -0.018033 0.003601 0.014432 1.850570 1.687407 0.343893 0.196167 2.317687 0.281101 1.546617 0.000017 76 H 2.310145 -1.133504 21.190259 0.115157 1.193476 0.91267804E+01 0.90919688E+02 1.742796 1.680001 -0.881162 2.456464 0.998787 3.306091 8.781922 0.530192 1.159666 -0.740038 0.034378 -0.005670 0.014704 0.037818 -0.000038 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0.41346832E+03 0.95699079E+04 10.468466 6.846254 -0.181767 1.953103 0.999262 26.611795 75.149845 0.622509 0.425104 -1.061988 0.007170 -0.005465 0.000020 0.009015 -0.003742 -0.013411 0.000451 -0.015934 0.011408 -0.018445 0.005584 0.012861 15.346097 11.252009 -4.331914 -4.416520 9.665439 6.916002 25.120845 0.000104 105 C 9.548389 18.309274 3.472149 -0.139888 36.059216 0.44740627E+03 0.10626023E+05 9.610011 7.106316 -0.000169 1.970619 0.999373 29.917474 87.296762 0.609283 0.423271 -1.056697 0.003531 0.006563 -0.018053 0.019531 -0.003460 0.018967 -0.022841 0.010120 0.028046 -0.027599 -0.006530 0.034129 12.406287 11.162772 -4.268582 -4.696183 8.694054 4.893066 17.362036 0.000101 106 C 10.017595 17.864787 2.265500 -0.087076 35.159817 0.43164421E+03 0.10178843E+05 9.535574 7.053403 -0.124922 1.941424 0.999082 29.281158 85.648435 0.600940 0.432218 -1.049256 -0.010596 0.025491 -0.000889 0.027620 -0.005291 0.010379 -0.005241 -0.000299 -0.081660 -0.030062 0.008618 0.021444 12.090773 11.032270 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42.267839 0.43215409E+03 0.10121113E+05 10.733823 7.013280 -0.208580 1.940784 0.999160 27.012365 76.920181 0.612747 0.426810 -1.060131 -0.011580 -0.002725 0.000961 0.011936 0.005370 -0.010083 0.004909 -0.005267 -0.022875 -0.016412 0.006433 0.009979 15.394650 10.963487 9.034784 -1.584050 21.814483 -1.983642 13.405981 -0.000025 208 C 12.009679 16.416704 15.247457 0.604353 25.800661 0.24987966E+03 0.51684095E+04 8.094878 5.618457 0.015356 2.068676 0.999701 22.029451 61.448116 0.625094 0.473734 -1.019815 -0.024909 -0.035170 -0.045865 0.062936 0.003429 -0.039661 -0.102142 -0.039868 0.028602 -0.099446 -0.021454 0.120900 10.584102 12.346104 1.295303 4.485757 8.856268 4.720409 10.549934 -0.001587 209 C 12.557742 -8.157408 16.312926 -0.020270 37.067262 0.41132739E+03 0.94658879E+04 9.633473 6.715771 0.081746 2.041409 0.999253 26.648180 73.956681 0.647287 0.411183 -1.075629 0.008035 0.029966 0.032851 0.045185 -0.001437 -0.011664 0.011080 0.018109 -0.007378 -0.018071 -0.001087 0.019158 12.814157 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0.51668594E+04 7.885243 5.657120 -0.160835 2.009251 0.999340 22.190314 62.467454 0.613996 0.481358 -1.013205 -0.031816 0.060798 -0.004608 0.068774 0.023995 -0.053493 -0.021415 0.072339 0.238604 -0.083377 -0.027120 0.110497 10.354821 7.841921 -1.427124 1.319167 17.960419 0.809008 5.262124 0.002033 216 C 13.047976 0.825293 20.197586 -0.037871 38.406705 0.44220466E+03 0.10372530E+05 9.952255 6.992615 -0.046586 1.990675 0.999208 27.427736 77.098168 0.629735 0.414655 -1.072311 0.005622 -0.045488 0.004291 0.046034 0.005719 0.004941 -0.000368 0.009108 -0.010380 -0.007602 -0.002804 0.010407 13.866799 8.759971 -2.710807 1.513956 26.446986 0.874992 6.393441 0.004594 217 C 12.234424 -0.163021 19.654925 -0.096518 34.889830 0.41812009E+03 0.97535000E+04 9.339241 6.850339 -0.011304 1.965669 0.999711 29.282191 84.386481 0.623867 0.420876 -1.059316 0.021167 -0.007877 0.015289 0.027273 -0.007832 0.009856 -0.003245 0.055816 0.016005 -0.031753 0.001280 0.030472 11.869963 7.756797 -1.152553 1.719415 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7.482704 -6.531276 17.486044 -0.576744 34.962684 0.50250521E+03 0.11885835E+05 8.430011 6.863874 0.348141 2.146629 0.998460 27.858848 72.802223 0.736525 0.351584 -1.144161 0.041799 -0.039318 0.016818 0.059799 0.017371 -0.003722 -0.043699 0.023456 -0.086401 -0.060088 0.013404 0.046684 9.921942 12.552196 -1.295114 5.522627 6.052217 0.194663 11.161415 0.046654 273 O 8.970492 -8.165559 17.141918 -0.564856 36.841858 0.53249376E+03 0.12774625E+05 8.815333 7.136658 0.302071 2.138110 0.997749 27.884932 73.305537 0.711813 0.358679 -1.138850 -0.009493 -0.001701 0.034174 0.035509 0.013772 -0.059883 -0.006013 -0.051768 -0.099598 -0.082442 0.026700 0.055742 10.636115 7.149830 -0.020555 0.688725 10.469674 6.143168 14.288842 0.039674 274 O 4.765258 -7.768960 15.966593 -0.551137 30.103590 0.44662112E+03 0.10233349E+05 7.532822 6.392715 0.665407 2.250480 0.999397 27.302309 69.690829 0.779049 0.343133 -1.153822 -0.011654 -0.044694 -0.004147 0.046374 -0.033430 -0.001091 0.005295 -0.020978 0.064154 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0.44662396E+03 0.10233434E+05 7.532858 6.392740 0.665445 2.250486 0.999397 27.302373 69.691136 0.779047 0.343134 -1.153821 0.011644 0.018766 -0.040763 0.046361 -0.015791 0.029488 0.011972 -0.032595 0.029331 -0.045804 0.017804 0.028000 8.405179 9.863796 1.051438 1.789538 4.970486 -0.701156 10.381255 0.042973 281 O 2.068708 17.324908 0.319200 -0.570679 47.223392 0.63985502E+03 0.16107751E+05 10.491211 7.895106 -0.005817 2.024191 0.998497 28.949538 78.534958 0.666020 0.365313 -1.131095 0.042770 -0.003519 -0.037629 0.057075 0.000705 -0.014325 0.026732 -0.074110 -0.147140 -0.059424 -0.008355 0.067779 13.580375 21.520870 5.468007 -3.933745 8.808704 -1.949209 10.411552 0.063831 282 O 2.689058 3.080584 10.074086 -0.584157 33.192347 0.49872175E+03 0.11760732E+05 8.102459 6.799831 0.475019 2.183868 0.998980 27.974477 72.724071 0.747069 0.347672 -1.148668 0.036003 0.038858 0.002376 0.053027 0.000119 0.021393 -0.009946 0.018422 -0.106027 -0.043733 0.009873 0.033860 9.231760 9.984240 3.553817 2.649895 8.017493 3.015222 9.693547 0.049512 283 O 4.611879 3.580599 9.033324 -0.568476 39.975510 0.57180512E+03 0.13974182E+05 9.379148 7.447870 0.292424 2.136616 0.997562 28.054897 74.613121 0.688938 0.363787 -1.134018 0.003560 -0.008143 0.035672 0.036763 -0.050242 -0.035140 -0.039585 -0.037148 -0.074805 -0.085537 0.017276 0.068262 11.720221 8.506481 -1.232781 -3.628627 7.719950 3.554117 18.934233 0.027434 284 O 10.041252 13.594279 14.399273 -0.576703 34.962336 0.50250121E+03 0.11885703E+05 8.429963 6.863844 0.348114 2.146634 0.998461 27.858492 72.800913 0.736528 0.351584 -1.144162 -0.041805 0.005088 0.042424 0.059778 0.005502 0.016863 -0.008289 0.084983 0.097718 -0.060110 0.013479 0.046630 9.921903 12.552515 4.135174 -3.882905 10.052389 -2.114889 7.160805 0.046652 285 O 8.553464 14.709443 15.642540 -0.564813 36.841380 0.53248513E+03 0.12774352E+05 8.815227 7.136572 0.302095 2.138107 0.997751 27.884707 73.304482 0.711822 0.358677 -1.138854 0.009537 -0.028814 0.018511 0.035551 -0.045029 0.041842 0.029836 0.010234 0.086312 -0.082513 0.026788 0.055725 10.636024 7.149796 0.586278 -0.362126 18.654064 1.417817 6.104210 0.039663 286 O 12.758830 15.529005 14.711413 -0.551179 30.105835 0.44666095E+03 0.10234501E+05 7.533209 6.393014 0.665416 2.250462 0.999397 27.303203 69.694175 0.779028 0.343135 -1.153820 0.011685 0.025907 0.036636 0.046367 -0.017646 -0.028423 -0.006701 -0.041749 0.001925 -0.045815 0.017816 0.027999 8.405592 9.864343 -2.075593 0.015856 8.421708 2.693656 6.930726 0.042973 287 O 10.830752 16.533111 14.844211 -0.570642 47.224025 0.63986354E+03 0.16108047E+05 10.491375 7.895198 -0.005729 2.024218 0.998496 28.949706 78.536055 0.666010 0.365317 -1.131090 0.042827 0.034320 0.015768 0.057102 0.012047 0.007822 -0.061280 -0.014316 0.032207 -0.059451 -0.008333 0.067784 13.580631 21.521453 0.672749 6.702443 8.322823 1.668703 10.897618 0.063836 288 O 11.451102 2.471293 19.690220 -0.584089 33.189297 0.49866913E+03 0.11759159E+05 8.101892 6.799415 0.475181 2.183926 0.998981 27.973411 72.719825 0.747103 0.347666 -1.148675 0.036052 -0.021509 0.032453 0.053062 -0.018649 -0.010625 -0.013991 0.059917 0.018225 -0.043763 0.009831 0.033932 9.231011 9.983527 -4.071276 1.752617 11.884605 -0.781772 5.824902 0.049508 289 O 0.230923 3.122612 20.643627 -0.568471 39.978009 0.57184722E+03 0.13975501E+05 9.379613 7.448207 0.292553 2.136651 0.997565 28.055685 74.616561 0.688912 0.363793 -1.134011 0.003491 -0.026820 -0.024865 0.036739 0.055591 -0.025942 -0.004490 0.039183 0.153941 -0.085569 0.017279 0.068291 11.720875 8.506951 3.759056 0.746638 19.209779 3.079008 7.445895 0.027435 290 O 5.660296 6.204724 4.573355 -0.576749 34.962629 0.50250453E+03 0.11885822E+05 8.430043 6.863903 0.348167 2.146643 0.998459 27.858689 72.801959 0.736518 0.351588 -1.144157 -0.041799 -0.039310 -0.016823 0.059795 -0.017369 -0.003719 0.043705 0.023439 -0.086413 -0.060093 0.013407 0.046686 9.921980 12.552208 1.295116 5.522650 6.052240 -0.194660 11.161493 0.046656 291 O 4.172508 4.570441 4.917481 -0.564820 36.840486 0.53247143E+03 0.12773939E+05 8.815059 7.136466 0.302167 2.138144 0.997750 27.884582 73.303864 0.711830 0.358675 -1.138855 0.009486 -0.001702 -0.034186 0.035518 -0.013768 -0.059887 0.006015 -0.051753 -0.099598 -0.082443 0.026702 0.055741 10.635730 7.149603 0.020595 0.688646 10.469335 -6.142891 14.288252 0.039681 292 O 8.377742 4.967040 6.092806 -0.551134 30.102629 0.44660386E+03 0.10232857E+05 7.532698 6.392621 0.665431 2.250504 0.999397 27.301679 69.688927 0.779049 0.343136 -1.153819 0.011665 -0.044687 0.004145 0.046370 0.033436 -0.001093 -0.005291 -0.020966 0.064170 -0.045812 0.017791 0.028021 8.404991 9.863550 1.023982 -1.805292 9.635571 -1.992275 5.715852 0.042983 293 O 6.449664 4.349981 6.895989 -0.570760 47.226382 0.63990471E+03 0.16109342E+05 10.491728 7.895454 -0.006474 2.023975 0.998492 28.950614 78.539140 0.665999 0.365317 -1.131090 0.042679 -0.030807 0.021857 0.056993 -0.012736 0.006550 0.034511 0.031861 0.171338 -0.059358 -0.008449 0.067807 13.581150 21.521841 -6.141283 -2.768716 11.699847 0.280625 7.521762 0.063839 294 O 7.070014 -5.551877 14.354492 -0.584161 33.189914 0.49867566E+03 0.11759339E+05 8.101939 6.799396 0.475120 2.183893 0.998978 27.973985 72.721148 0.747115 0.347659 -1.148681 0.035956 -0.017377 -0.034836 0.052994 0.018485 -0.010827 0.023976 0.042643 -0.033374 -0.043781 0.009905 0.033876 9.231171 9.983438 0.517821 -4.402266 6.662904 -2.233214 11.047170 0.049513 295 O 8.992835 -6.703212 14.441847 -0.568510 39.982247 0.57191541E+03 0.13977656E+05 9.380502 7.448812 0.292481 2.136618 0.997561 28.056859 74.622243 0.688858 0.363809 -1.133993 0.003563 0.034987 -0.010769 0.036780 -0.005293 0.061044 0.044033 -0.029547 -0.051744 -0.085515 0.017262 0.068253 11.722181 8.507585 -2.526346 2.882182 13.055064 -6.634471 13.603894 0.027426 296 O 1.279208 18.408996 3.086772 -0.576827 34.964865 0.50254646E+03 0.11887054E+05 8.430372 6.864160 0.347946 2.146580 0.998462 27.859792 72.805425 0.736509 0.351585 -1.144160 -0.041716 0.034217 -0.025565 0.059705 0.011948 -0.013188 -0.035402 0.009229 -0.129281 -0.060071 0.013373 0.046699 9.922405 12.553148 -5.430589 -1.639876 9.715729 2.309720 7.498339 0.046650 297 O 12.934421 18.928116 1.499377 -0.564715 36.838271 0.53243653E+03 0.12772891E+05 8.814731 7.136256 0.302114 2.138132 0.997754 27.883512 73.300424 0.711837 0.358678 -1.138853 0.009569 0.030441 0.015825 0.035618 0.058738 0.018148 -0.035786 -0.000109 0.055640 -0.082562 0.026936 0.055626 10.635288 7.149441 -0.606671 -0.326619 8.013254 4.724844 16.743170 0.039670 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 26.999996 The total net atomic charge of the unit cell is -0.000000 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= 943419 The rms potential error without charges in kcal/mol is= 3.32045 The rms potential error with partial charges in kcal/mol is= 0.74709 The RRMSE value at monopole order= 0.22500 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.75565 The RRMSE value at monopole order with cloud penetration is= 0.22757 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.33158 The RRMSE value at dipole order= 0.09986 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33019 The RRMSE value at dipole order with cloud penetration= 0.09944 ****************************************************** 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.