144 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.958000 0.000000 0.000000 }, { 0.000000 11.152000 0.000000 }, { 0.000000 -3.587971 25.870377 }] Cd 5.791770 3.890715 22.600620 0.918313 Cd 2.312770 1.879328 16.204945 0.918324 Cd 1.166230 3.673314 3.269757 0.918315 Cd 4.645230 5.684701 9.665432 0.918326 Co 0.572713 2.837020 19.407957 0.782186 Co 4.051713 2.933024 19.397609 0.782732 Co 6.385287 4.727009 6.462420 0.782403 Co 2.906287 4.631005 6.472768 0.782724 H 1.668528 2.458166 24.957153 0.119858 H 6.617754 -2.263765 21.130924 0.135253 H 2.537583 8.274004 2.297289 0.115307 H 1.251744 0.241136 23.839552 0.119370 H 3.046212 6.193231 24.488899 0.112583 H 3.122750 10.028317 0.905463 0.108374 H 1.147374 -1.425143 25.440929 0.125028 H 0.370166 7.631433 24.853671 0.113509 H 5.147528 3.311878 13.848413 0.119858 H 3.138754 8.033809 17.674642 0.135247 H 6.016583 1.084010 10.637899 0.115305 H 4.730744 5.528908 14.966013 0.119370 H 6.525212 -0.423188 14.316667 0.112583 H 6.601750 -0.670303 12.029725 0.108373 H 4.626374 7.195187 13.364637 0.125027 H 3.849166 -1.861390 13.951894 0.113508 H 5.289472 5.105863 0.913224 0.119859 H 0.340246 9.827794 4.739453 0.135254 H 4.420417 -0.709975 23.573088 0.115307 H 5.706256 7.322893 2.030825 0.119370 H 3.911788 1.370798 1.381478 0.112583 H 3.835250 -2.464288 24.964914 0.108374 H 5.810626 8.989172 0.429448 0.125028 H 6.587834 -0.067404 1.016706 0.113509 H 1.810472 4.252151 12.021964 0.119858 H 3.819246 -0.469780 8.195735 0.135248 H 0.941417 6.480019 15.232478 0.115306 H 2.227256 2.035121 10.904364 0.119370 H 0.432788 7.987217 11.553710 0.112584 H 0.356250 8.234332 13.840652 0.108373 H 2.331626 0.368842 12.505740 0.125028 H 3.108834 9.425419 11.918483 0.113508 C 2.320493 4.095764 23.031879 0.283642 C 1.971897 3.255776 25.325288 -0.140437 C 6.882158 -3.104972 22.942626 0.000244 C -0.035486 -2.102394 21.993701 -0.135735 C 2.050523 6.975519 0.828628 -0.002036 C 2.342063 4.301565 24.490968 0.035689 C 1.684532 5.815094 1.701495 0.555614 C 2.485398 8.173263 1.375269 -0.100868 C 0.914977 -0.597179 23.620172 -0.106936 C 0.463403 -0.853136 22.337777 0.055975 C 2.786679 5.491937 25.042525 -0.109591 C 2.842343 9.221642 0.538363 -0.075537 C 0.481494 0.191371 21.343837 0.337647 C 6.342217 6.681865 22.606053 0.544660 C 0.863488 -1.591086 24.570908 -0.062438 C 0.383386 -2.842326 24.217001 -0.108187 C 5.799493 1.674280 15.773686 0.283643 C 5.450897 2.514267 13.480277 -0.140436 C 3.403158 8.875015 15.862939 0.000204 C 3.443514 7.872437 16.811864 -0.135739 C 5.529523 2.382496 12.106560 -0.002037 C 5.821063 1.468478 14.314597 0.035688 C 5.163532 3.542920 11.233694 0.555620 C 5.964398 1.184751 11.559919 -0.100869 C 4.393977 6.367222 15.185394 -0.106943 C 3.942403 6.623179 16.467788 0.055966 C 6.265679 0.278107 13.763041 -0.109590 C 6.321343 0.136373 12.396826 -0.075538 C 3.960494 5.578672 17.461728 0.337667 C 2.863217 -0.911821 16.199513 0.544766 C 4.342488 7.361130 14.234658 -0.062440 C 3.862386 8.612370 14.588564 -0.108198 C 4.637507 3.468265 2.838498 0.283642 C 4.986103 4.308253 0.545089 -0.140441 C 0.075842 10.669001 2.927751 0.000256 C 0.035486 9.666423 3.876676 -0.135734 C 4.907477 0.588510 25.041749 -0.002030 C 4.615937 3.262464 1.379409 0.035686 C 5.273468 1.748935 24.168882 0.555605 C 4.472602 -0.609234 24.495108 -0.100868 C 6.043023 8.161208 2.250205 -0.106940 C 6.494597 8.417165 3.532600 0.055969 C 4.171321 2.072092 0.827852 -0.109594 C 4.115657 -1.657613 25.332014 -0.075538 C 6.476506 7.372658 4.526540 0.337656 C 0.615783 0.882164 3.264324 0.544636 C 6.094512 9.155115 1.299469 -0.062437 C 6.574614 10.406355 1.653376 -0.108185 C 1.158507 5.889749 10.096691 0.283646 C 1.507103 5.049762 12.390100 -0.140437 C 3.554842 -1.310986 10.007438 0.000217 C 3.514486 -0.308408 9.058513 -0.135736 C 1.428477 5.181533 13.763817 -0.002033 C 1.136937 6.095551 11.555780 0.035686 C 1.794468 4.021109 14.636683 0.555613 C 0.993602 6.379278 14.310458 -0.100870 C 2.564023 1.196807 10.684983 -0.106946 C 3.015597 0.940850 9.402589 0.055963 C 0.692321 7.285922 12.107336 -0.109592 C 0.636657 7.427656 13.473551 -0.075539 C 2.997506 1.985357 8.408649 0.337672 C 4.094783 8.475850 9.670864 0.544736 C 2.615512 0.202899 11.635719 -0.062440 C 3.095614 -1.048341 11.281813 -0.108195 N 3.410116 4.093252 22.261977 -0.216225 N 1.664354 3.654575 21.058746 -0.003347 N 1.223216 3.826809 22.309578 -0.217069 N 2.956454 3.801877 21.025890 -0.012333 N 0.484277 1.021227 20.562810 -0.363966 N 6.889116 1.676792 16.543589 -0.216222 N 5.143354 2.115469 17.746820 -0.003403 N 4.702216 1.943235 16.495987 -0.217051 N 6.435454 1.968166 17.779675 -0.012284 N 3.963277 4.748817 18.242755 -0.364027 N 3.547884 3.470777 3.608400 -0.216221 N 5.293646 3.909454 4.811631 -0.003371 N 5.734784 3.737220 3.560799 -0.217066 N 4.001546 3.762152 4.844487 -0.012332 N 6.473723 6.542802 5.307567 -0.363987 N 0.068884 5.887237 9.326788 -0.216218 N 1.814646 5.448560 8.123557 -0.003402 N 2.255784 5.620794 9.374390 -0.217051 N 0.522546 5.595863 8.090702 -0.012308 N 2.994723 2.815212 7.627622 -0.364031 O 1.686619 5.961033 2.956984 -0.576664 O 1.376988 4.721111 1.186674 -0.530423 O 6.166180 6.381362 21.395578 -0.514551 O 6.112603 5.895671 23.554720 -0.544130 O 5.803668 3.588293 20.292724 -0.642624 O 5.165619 3.396982 9.978204 -0.576706 O 4.855988 4.636904 11.748514 -0.530462 O 2.687180 -0.611318 17.409988 -0.515465 O 2.633603 -0.125628 15.250846 -0.544392 O 2.324668 2.181750 18.512842 -0.642537 O 5.271381 1.602996 22.913393 -0.576625 O 5.581012 2.842918 24.683703 -0.530389 O 0.791820 1.182667 4.474799 -0.514340 O 0.845397 1.668358 2.315657 -0.544083 O 1.154332 3.975736 5.577653 -0.642700 O 1.792381 4.167047 15.892173 -0.576672 O 2.102012 2.927125 14.121863 -0.530433 O 4.270820 8.175347 8.460389 -0.515226 O 4.324397 7.689657 10.619531 -0.544334 O 4.633332 5.382279 7.357535 -0.642664 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 Cd 5.791770 3.890715 22.600620 0.918313 171.152390 0.46251024E+04 0.17888553E+06 24.494956 22.094986 0.773172 1.947393 0.998175 79.415251 215.907125 0.400087 0.395820 -1.183179 0.000022 0.007558 -0.031457 0.032352 0.005252 -0.004118 0.005981 -0.140242 0.377690 -0.133338 0.007084 0.126254 27.270122 31.799726 4.556644 -1.386921 27.809990 -1.973234 22.200651 -0.003802 2 Cd 2.312770 1.879328 16.204945 0.918324 171.147166 0.46249423E+04 0.17887747E+06 24.494248 22.094432 0.773256 1.947423 0.998175 79.414054 215.901499 0.400098 0.395814 -1.183186 0.000022 -0.007569 0.031448 0.032347 -0.005260 0.004115 0.005990 -0.140244 0.377672 -0.133337 0.007088 0.126249 27.269259 31.798189 -4.556697 1.386570 27.809890 -1.973511 22.199697 -0.003802 3 Cd 1.166230 3.673314 3.269757 0.918315 171.152300 0.46250935E+04 0.17888510E+06 24.494940 22.094956 0.773160 1.947391 0.998175 79.415081 215.906653 0.400088 0.395819 -1.183179 -0.000023 -0.007558 0.031464 0.032359 0.005252 -0.004117 0.005981 -0.140242 0.377700 -0.133340 0.007082 0.126258 27.270121 31.799691 4.556664 -1.386829 27.809912 -1.973166 22.200760 -0.003801 4 Cd 4.645230 5.684701 9.665432 0.918326 171.147118 0.46249315E+04 0.17887696E+06 24.494234 22.094394 0.773240 1.947420 0.998175 79.413873 215.901001 0.400098 0.395813 -1.183186 -0.000022 0.007568 -0.031456 0.032353 -0.005258 0.004116 0.005988 -0.140244 0.377685 -0.133339 0.007085 0.126253 27.269268 31.798164 -4.556676 1.386630 27.809791 -1.973440 22.199850 -0.003798 5 Co 0.572713 2.837020 19.407957 0.782186 138.461659 0.27036184E+04 0.93298761E+05 20.090650 15.737704 0.778923 2.063621 0.996782 50.966801 139.809854 0.516663 0.343533 -1.201329 0.004689 0.074302 -0.051144 0.090324 -0.070103 -0.124334 -0.150856 -0.207685 -0.203075 -0.256608 0.039055 0.217552 24.350714 28.083457 -0.270862 1.327041 14.641341 2.267685 30.327343 1.839513 6 Co 4.051713 2.933024 19.397609 0.782732 138.403370 0.27022416E+04 0.93238269E+05 20.084470 15.733139 0.779607 2.063913 0.996779 50.956708 139.767001 0.516771 0.343509 -1.201365 0.004690 -0.074246 0.051128 0.090269 0.070103 0.124316 -0.150778 -0.207480 -0.202924 -0.256516 0.039117 0.217399 24.343008 28.074468 0.270659 -1.326986 14.637359 2.266754 30.317197 1.839923 7 Co 6.385287 4.727009 6.462420 0.782403 138.437348 0.27030334E+04 0.93273115E+05 20.088090 15.735776 0.779181 2.063737 0.996780 50.962527 139.792012 0.516708 0.343523 -1.201343 -0.004690 -0.074283 0.051133 0.090303 -0.070110 -0.124340 -0.150828 -0.207624 -0.203072 -0.256594 0.039089 0.217505 24.347548 28.079740 -0.270846 1.326830 14.639658 2.267361 30.323245 1.839597 8 Co 2.906287 4.631005 6.472768 0.782724 138.402548 0.27022107E+04 0.93236975E+05 20.084407 15.733053 0.779588 2.063911 0.996779 50.956474 139.766379 0.516772 0.343509 -1.201364 -0.004686 0.074249 -0.051128 0.090272 0.070115 0.124320 -0.150779 -0.207482 -0.202919 -0.256525 0.039124 0.217401 24.342958 28.074360 0.270723 -1.326788 14.637308 2.266771 30.317206 1.839879 9 H 1.668528 2.458166 24.957153 0.119858 0.924265 0.68695504E+01 0.66065408E+02 1.664847 1.609499 -1.243269 2.293369 0.994494 3.740777 10.974685 0.450377 1.414113 -0.679459 -0.013716 -0.031687 -0.012337 0.036666 0.006426 0.001150 0.010139 -0.012757 0.009118 -0.011429 -0.004036 0.015465 1.682678 1.487367 0.274988 0.094582 2.023221 0.212788 1.537444 -0.000026 10 H 6.617754 -2.263765 21.130924 0.135253 1.068806 0.78833994E+01 0.76167086E+02 1.652243 1.587487 -0.994543 2.423667 0.998401 3.215758 8.579363 0.528828 1.198776 -0.729522 -0.013122 -0.008292 -0.038923 0.041904 0.001168 0.006362 -0.004426 0.001092 0.043290 -0.010702 -0.006138 0.016840 1.648236 1.380498 0.085205 0.220156 1.503385 0.113394 2.060823 0.000087 11 H 2.537583 8.274004 2.297289 0.115307 1.131931 0.88459123E+01 0.88860050E+02 1.778090 1.730312 -1.062500 2.377134 0.996908 3.544781 9.967767 0.480402 1.269222 -0.711927 0.002866 0.006393 0.039416 0.040034 0.006040 0.006208 0.007015 -0.015826 0.041770 -0.017394 -0.001567 0.018960 1.764412 1.539195 0.031916 -0.006672 1.538099 0.070810 2.215940 -0.000015 12 H 1.251744 0.241136 23.839552 0.119370 0.906540 0.64031244E+01 0.59931769E+02 1.593951 1.516351 -0.828770 2.495716 0.999054 3.414232 9.578298 0.485962 1.346601 -0.694419 0.013467 0.035077 0.014095 0.040130 0.009212 0.003256 -0.000321 -0.020437 0.002919 -0.014873 0.001539 0.013334 1.629504 1.464473 0.297200 0.104863 2.054529 0.175917 1.369510 -0.000056 13 H 3.046212 6.193231 24.488899 0.112583 1.055486 0.78201298E+01 0.76403063E+02 1.719448 1.642282 -0.930662 2.438922 0.998272 3.471844 9.723681 0.484726 1.293340 -0.706442 0.012817 0.028488 -0.022330 0.038399 0.008839 -0.000655 -0.005649 -0.020352 0.029339 -0.018437 0.003669 0.014768 1.744523 1.520140 0.227329 -0.123359 2.066013 -0.314394 1.647416 -0.000019 14 H 3.122750 10.028317 0.905463 0.108374 0.972443 0.67902488E+01 0.63906692E+02 1.614320 1.517709 -0.729250 2.530731 0.999777 3.341131 9.122056 0.511591 1.272104 -0.710851 0.010452 0.033255 0.015635 0.038204 0.008956 -0.000305 0.002442 -0.026980 0.031974 -0.021552 0.008526 0.013027 1.668122 1.475685 0.288352 0.102120 2.131248 0.268524 1.397433 -0.000001 15 H 1.147374 -1.425143 25.440929 0.125028 0.877145 0.61777674E+01 0.57730381E+02 1.597354 1.518923 -1.060010 2.387578 0.996904 3.552313 10.200136 0.468017 1.400463 -0.682599 0.007624 0.009378 0.039304 0.041121 0.005402 0.007156 0.001831 -0.019753 0.024270 -0.017010 0.004850 0.012160 1.619611 1.467161 0.085439 0.252983 1.413617 0.128381 1.978056 0.000069 16 H 0.370166 7.631433 24.853671 0.113509 0.926236 0.66084194E+01 0.62924697E+02 1.664662 1.575135 -1.206771 2.307339 0.994863 3.739301 10.906496 0.456892 1.407892 -0.680388 -0.001345 -0.025829 0.026131 0.036767 0.003943 0.002935 -0.006182 -0.011130 0.023641 -0.011962 0.000272 0.011690 1.701594 1.362244 0.037079 -0.010919 1.958117 -0.436713 1.784422 0.000028 17 H 5.147528 3.311878 13.848413 0.119858 0.924268 0.68695879E+01 0.66065862E+02 1.664852 1.609503 -1.243274 2.293366 0.994494 3.740785 10.974718 0.450376 1.414114 -0.679459 -0.013716 0.031687 0.012337 0.036666 -0.006426 -0.001150 0.010140 -0.012757 0.009117 -0.011429 -0.004036 0.015465 1.682682 1.487371 -0.274989 -0.094583 2.023228 0.212790 1.537448 -0.000025 18 H 3.138754 8.033809 17.674642 0.135247 1.068784 0.78831671E+01 0.76164009E+02 1.652190 1.587440 -0.994592 2.423634 0.998400 3.215746 8.579184 0.528850 1.198740 -0.729530 -0.013122 0.008290 0.038922 0.041903 -0.001167 -0.006362 -0.004427 0.001098 0.043293 -0.010702 -0.006139 0.016841 1.648183 1.380460 -0.085203 -0.220144 1.503344 0.113393 2.060745 0.000085 19 H 6.016583 1.084010 10.637899 0.115305 1.131942 0.88460130E+01 0.88861251E+02 1.778095 1.730318 -1.062512 2.377126 0.996907 3.544794 9.967791 0.480403 1.269215 -0.711929 0.002866 -0.006393 -0.039416 0.040034 -0.006040 -0.006208 0.007016 -0.015826 0.041769 -0.017394 -0.001567 0.018960 1.764416 1.539200 -0.031916 0.006672 1.538104 0.070811 2.215945 -0.000015 20 H 4.730744 5.528908 14.966013 0.119370 0.906540 0.64031263E+01 0.59931801E+02 1.593953 1.516352 -0.828776 2.495713 0.999054 3.414236 9.578316 0.485961 1.346602 -0.694418 0.013467 -0.035077 -0.014095 0.040130 -0.009212 -0.003256 -0.000321 -0.020437 0.002920 -0.014874 0.001540 0.013334 1.629505 1.464474 -0.297201 -0.104864 2.054531 0.175918 1.369512 -0.000056 21 H 6.525212 -0.423188 14.316667 0.112583 1.055472 0.78199887E+01 0.76401270E+02 1.719426 1.642262 -0.930639 2.438933 0.998272 3.471815 9.723544 0.484732 1.293332 -0.706444 0.012817 -0.028488 0.022329 0.038398 -0.008839 0.000656 -0.005648 -0.020351 0.029337 -0.018437 0.003669 0.014768 1.744501 1.520123 -0.227324 0.123357 2.065984 -0.314389 1.647396 -0.000020 22 H 6.601750 -0.670303 12.029725 0.108373 0.972445 0.67902707E+01 0.63906937E+02 1.614321 1.517711 -0.729251 2.530730 0.999777 3.341135 9.122064 0.511591 1.272103 -0.710851 0.010452 -0.033255 -0.015635 0.038204 -0.008956 0.000305 0.002442 -0.026980 0.031974 -0.021552 0.008526 0.013027 1.668124 1.475686 -0.288352 -0.102119 2.131251 0.268524 1.397434 -0.000002 23 H 4.626374 7.195187 13.364637 0.125027 0.877145 0.61777664E+01 0.57730382E+02 1.597356 1.518924 -1.060017 2.387574 0.996904 3.552323 10.200173 0.468017 1.400464 -0.682598 0.007624 -0.009378 -0.039304 0.041120 -0.005402 -0.007157 0.001831 -0.019752 0.024267 -0.017010 0.004850 0.012160 1.619613 1.467162 -0.085439 -0.252983 1.413618 0.128381 1.978059 0.000068 24 H 3.849166 -1.861390 13.951894 0.113508 0.926241 0.66084609E+01 0.62925220E+02 1.664670 1.575141 -1.206792 2.307328 0.994863 3.739325 10.906593 0.456890 1.407894 -0.680388 -0.001345 0.025828 -0.026132 0.036766 -0.003942 -0.002935 -0.006182 -0.011129 0.023642 -0.011962 0.000270 0.011691 1.701603 1.362250 -0.037080 0.010919 1.958126 -0.436714 1.784431 0.000027 25 H 5.289472 5.105863 0.913224 0.119859 0.924262 0.68695231E+01 0.66065086E+02 1.664845 1.609496 -1.243269 2.293370 0.994494 3.740770 10.974663 0.450377 1.414115 -0.679459 0.013716 0.031687 0.012336 0.036666 0.006426 0.001150 0.010140 -0.012757 0.009118 -0.011429 -0.004036 0.015465 1.682675 1.487365 0.274987 0.094582 2.023218 0.212788 1.537442 -0.000026 26 H 0.340246 9.827794 4.739453 0.135254 1.068829 0.78836272E+01 0.76169992E+02 1.652282 1.587523 -0.994552 2.423664 0.998400 3.215791 8.579548 0.528814 1.198795 -0.729517 0.013122 0.008293 0.038924 0.041905 0.001168 0.006362 -0.004426 0.001092 0.043290 -0.010702 -0.006138 0.016840 1.648274 1.380527 0.085208 0.220164 1.503419 0.113398 2.060877 0.000088 27 H 4.420417 -0.709975 23.573088 0.115307 1.131937 0.88459745E+01 0.88860847E+02 1.778097 1.730320 -1.062504 2.377131 0.996907 3.544790 9.967808 0.480400 1.269224 -0.711927 -0.002866 -0.006393 -0.039416 0.040034 0.006040 0.006208 0.007015 -0.015825 0.041769 -0.017393 -0.001567 0.018960 1.764419 1.539201 0.031916 -0.006672 1.538106 0.070811 2.215951 -0.000015 28 H 5.706256 7.322893 2.030825 0.119370 0.906540 0.64031257E+01 0.59931791E+02 1.593952 1.516352 -0.828774 2.495714 0.999054 3.414235 9.578311 0.485961 1.346602 -0.694418 -0.013467 -0.035077 -0.014095 0.040130 0.009212 0.003256 -0.000321 -0.020437 0.002919 -0.014873 0.001539 0.013334 1.629505 1.464473 0.297201 0.104863 2.054530 0.175917 1.369510 -0.000056 29 H 3.911788 1.370798 1.381478 0.112583 1.055490 0.78201683E+01 0.76403546E+02 1.719453 1.642287 -0.930667 2.438920 0.998272 3.471852 9.723715 0.484725 1.293341 -0.706442 -0.012817 -0.028488 0.022330 0.038398 0.008839 -0.000655 -0.005648 -0.020353 0.029339 -0.018438 0.003670 0.014768 1.744528 1.520145 0.227330 -0.123359 2.066020 -0.314395 1.647421 -0.000020 30 H 3.835250 -2.464288 24.964914 0.108374 0.972445 0.67902615E+01 0.63906829E+02 1.614320 1.517709 -0.729248 2.530731 0.999777 3.341133 9.122057 0.511591 1.272102 -0.710851 -0.010452 -0.033254 -0.015635 0.038204 0.008956 -0.000305 0.002442 -0.026980 0.031974 -0.021552 0.008526 0.013027 1.668122 1.475685 0.288352 0.102120 2.131248 0.268524 1.397434 -0.000002 31 H 5.810626 8.989172 0.429448 0.125028 0.877146 0.61777830E+01 0.57730572E+02 1.597357 1.518926 -1.060015 2.387576 0.996904 3.552320 10.200165 0.468016 1.400463 -0.682598 -0.007624 -0.009378 -0.039304 0.041121 0.005402 0.007156 0.001831 -0.019752 0.024270 -0.017010 0.004850 0.012160 1.619614 1.467164 0.085439 0.252983 1.413619 0.128381 1.978060 0.000069 32 H 6.587834 -0.067404 1.016706 0.113509 0.926238 0.66084328E+01 0.62924855E+02 1.664664 1.575136 -1.206768 2.307339 0.994863 3.739304 10.906506 0.456892 1.407891 -0.680388 0.001345 0.025829 -0.026131 0.036766 0.003943 0.002935 -0.006182 -0.011130 0.023641 -0.011962 0.000272 0.011690 1.701596 1.362245 0.037079 -0.010919 1.958119 -0.436714 1.784424 0.000028 33 H 1.810472 4.252151 12.021964 0.119858 0.924269 0.68695944E+01 0.66065932E+02 1.664852 1.609503 -1.243273 2.293367 0.994494 3.740786 10.974717 0.450377 1.414112 -0.679460 0.013716 -0.031687 -0.012336 0.036666 -0.006426 -0.001150 0.010140 -0.012757 0.009117 -0.011429 -0.004036 0.015465 1.682683 1.487371 -0.274989 -0.094583 2.023228 0.212790 1.537448 -0.000026 34 H 3.819246 -0.469780 8.195735 0.135248 1.068810 0.78834318E+01 0.76167373E+02 1.652234 1.587480 -0.994599 2.423632 0.998400 3.215785 8.579395 0.528835 1.198760 -0.729525 0.013122 -0.008291 -0.038923 0.041903 -0.001167 -0.006362 -0.004427 0.001097 0.043293 -0.010702 -0.006139 0.016841 1.648227 1.380492 -0.085206 -0.220153 1.503382 0.113396 2.060806 0.000085 35 H 0.941417 6.480019 15.232478 0.115306 1.131944 0.88460343E+01 0.88861511E+02 1.778096 1.730319 -1.062514 2.377126 0.996907 3.544794 9.967791 0.480403 1.269215 -0.711929 -0.002866 0.006393 0.039416 0.040034 -0.006040 -0.006208 0.007016 -0.015825 0.041769 -0.017393 -0.001567 0.018960 1.764418 1.539201 -0.031916 0.006672 1.538105 0.070811 2.215948 -0.000015 36 H 2.227256 2.035121 10.904364 0.119370 0.906540 0.64031194E+01 0.59931722E+02 1.593952 1.516351 -0.828776 2.495713 0.999054 3.414236 9.578316 0.485961 1.346603 -0.694418 -0.013467 0.035077 0.014095 0.040130 -0.009212 -0.003256 -0.000321 -0.020437 0.002920 -0.014874 0.001540 0.013334 1.629505 1.464473 -0.297200 -0.104863 2.054530 0.175918 1.369511 -0.000057 37 H 0.432788 7.987217 11.553710 0.112584 1.055473 0.78200032E+01 0.76401464E+02 1.719429 1.642265 -0.930643 2.438932 0.998272 3.471818 9.723563 0.484731 1.293334 -0.706444 -0.012817 0.028488 -0.022330 0.038399 -0.008839 0.000656 -0.005649 -0.020352 0.029338 -0.018437 0.003669 0.014768 1.744504 1.520125 -0.227325 0.123357 2.065988 -0.314390 1.647398 -0.000019 38 H 0.356250 8.234332 13.840652 0.108373 0.972447 0.67902844E+01 0.63907093E+02 1.614322 1.517712 -0.729251 2.530729 0.999777 3.341138 9.122072 0.511591 1.272102 -0.710851 -0.010452 0.033254 0.015635 0.038204 -0.008956 0.000305 0.002442 -0.026980 0.031974 -0.021552 0.008526 0.013026 1.668125 1.475687 -0.288352 -0.102120 2.131253 0.268524 1.397435 -0.000002 39 H 2.331626 0.368842 12.505740 0.125028 0.877146 0.61777771E+01 0.57730511E+02 1.597357 1.518925 -1.060021 2.387572 0.996904 3.552328 10.200192 0.468016 1.400464 -0.682598 -0.007624 0.009378 0.039304 0.041120 -0.005402 -0.007157 0.001831 -0.019752 0.024268 -0.017010 0.004850 0.012160 1.619615 1.467164 -0.085439 -0.252983 1.413619 0.128382 1.978061 0.000068 40 H 3.108834 9.425419 11.918483 0.113508 0.926242 0.66084676E+01 0.62925296E+02 1.664670 1.575142 -1.206788 2.307330 0.994863 3.739326 10.906595 0.456890 1.407894 -0.680388 0.001345 -0.025828 0.026131 0.036766 -0.003942 -0.002935 -0.006182 -0.011129 0.023642 -0.011961 0.000271 0.011691 1.701603 1.362250 -0.037080 0.010919 1.958127 -0.436715 1.784432 0.000027 41 C 2.320493 4.095764 23.031879 0.283642 31.085020 0.33215661E+03 0.73474483E+04 9.013594 6.347378 -0.094369 2.007973 0.999191 24.621358 70.102283 0.608745 0.454859 -1.034359 -0.000819 0.000668 -0.017653 0.017684 0.000881 0.001604 -0.020037 -0.112977 -0.068487 -0.045245 -0.026888 0.072133 10.953397 9.290866 0.379748 0.047478 5.094725 2.323768 18.474600 -0.001251 42 C 1.971897 3.255776 25.325288 -0.140437 32.664695 0.47453888E+03 0.11489451E+05 9.092287 7.453468 -0.154080 1.923425 0.998661 30.531591 91.290369 0.576239 0.439012 -1.042365 -0.001214 0.015571 0.021178 0.026314 -0.011793 0.002157 0.022765 0.025641 -0.125229 -0.051055 0.012179 0.038877 9.935684 5.983430 2.026658 -0.834358 9.970104 -2.109254 13.853519 -0.000208 43 C 6.882158 -3.104972 22.942626 0.000244 35.273811 0.42497520E+03 0.98624911E+04 9.297055 6.840604 0.012121 2.013664 0.999252 26.817119 74.798114 0.639185 0.412911 -1.074242 0.011171 0.034240 0.002415 0.036097 -0.008527 -0.009149 -0.004825 0.018867 0.020964 -0.018732 0.002874 0.015858 11.094920 6.110736 3.502371 1.409571 17.515804 0.187835 9.658221 0.001182 44 C -0.035486 -2.102394 21.993701 -0.135735 32.838659 0.42699384E+03 0.10004092E+05 8.930110 6.937344 0.079263 1.998347 0.999665 29.347378 84.515075 0.618520 0.422665 -1.059128 0.000395 -0.007699 0.016533 0.018242 -0.022349 0.000836 0.017486 0.074675 0.040740 -0.054593 0.017145 0.037448 10.060561 5.499182 2.499029 0.574043 15.503460 -1.842696 9.179041 -0.000996 45 C 2.050523 6.975519 0.828628 -0.002036 33.857285 0.44399601E+03 0.10461592E+05 9.157653 7.087909 -0.037497 2.002778 0.999081 27.222881 77.575860 0.612631 0.424315 -1.062435 0.005683 0.029446 -0.030364 0.042677 0.001528 0.003716 0.008315 0.011683 0.002972 -0.011794 0.001920 0.009874 10.448741 5.943313 2.851828 -1.004764 13.106144 -2.482020 12.296766 0.000169 46 C 2.342063 4.301565 24.490968 0.035689 35.917944 0.43162474E+03 0.10113749E+05 9.574717 7.029391 -0.135238 1.974917 0.998875 26.934625 76.919708 0.608892 0.429299 -1.057740 0.000534 -0.000668 0.012792 0.012821 0.003626 -0.000770 0.003840 0.025664 0.068844 -0.025126 0.001858 0.023269 11.259975 5.984394 2.046643 -0.101126 10.746843 0.896703 17.048687 -0.000491 47 C 1.684532 5.815094 1.701495 0.555614 21.741840 0.26356355E+03 0.55432445E+04 7.208623 5.773582 -0.073456 2.023707 0.999518 23.132920 65.787593 0.614032 0.474282 -1.016089 -0.015074 -0.041150 0.030442 0.053360 -0.033414 0.010796 0.012902 0.133067 -0.121072 -0.063996 -0.031059 0.095055 8.036681 4.851721 1.865285 -0.938737 10.295581 -2.058899 8.962741 -0.000113 48 C 2.485398 8.173263 1.375269 -0.100868 29.180085 0.44098481E+03 0.10470203E+05 8.384440 7.154499 -0.180814 1.921557 0.998754 29.659658 87.468077 0.592664 0.435277 -1.045878 -0.001310 0.003999 -0.020939 0.021358 -0.014745 0.005039 0.012457 0.027609 0.050705 -0.032316 0.011736 0.020580 8.886250 6.070667 2.529160 -0.534384 11.505426 -0.749993 9.082657 -0.000642 49 C 0.914977 -0.597179 23.620172 -0.106936 30.284383 0.43970910E+03 0.10404097E+05 8.573373 7.122596 0.012670 1.989427 0.998736 29.141359 85.035280 0.598308 0.432656 -1.050304 -0.013420 -0.017210 0.014620 0.026269 0.004808 -0.006314 0.023047 -0.004972 -0.082669 -0.038635 0.012219 0.026416 9.253898 6.033853 1.397290 1.551153 10.856419 -1.551275 10.871424 -0.000722 50 C 0.463403 -0.853136 22.337777 0.055975 36.209350 0.39316749E+03 0.89450774E+04 9.354873 6.562266 0.006443 2.019687 0.999095 26.008989 71.736191 0.655448 0.410735 -1.076083 -0.011285 -0.003409 0.006751 0.013585 0.005993 0.005690 -0.029597 -0.054651 0.057075 -0.039269 -0.008753 0.048022 11.249755 5.687269 1.901156 0.896455 15.362870 -4.094792 12.699125 0.001302 51 C 2.786679 5.491937 25.042525 -0.109591 29.724354 0.42804745E+03 0.10059261E+05 8.416477 6.983700 0.169058 2.039468 0.998909 29.042921 84.429794 0.609988 0.427278 -1.053706 0.004800 -0.014261 0.023324 0.027757 -0.000705 -0.008448 -0.022976 0.009802 -0.063938 -0.035604 0.014098 0.021506 9.075684 5.647925 2.017978 0.425803 10.617442 1.436522 10.961685 -0.000242 52 C 2.842343 9.221642 0.538363 -0.075537 28.660464 0.41353188E+03 0.96137029E+04 8.166558 6.833128 0.258343 2.072082 0.999741 28.302666 81.253860 0.622247 0.423410 -1.058409 -0.008202 -0.025260 -0.013377 0.029736 0.004804 -0.002041 0.012851 -0.024692 -0.000807 -0.015114 -0.005617 0.020731 8.757425 5.834907 2.198887 -0.145291 10.542264 -0.196670 9.895104 -0.000032 53 C 0.481494 0.191371 21.343837 0.337647 36.523934 0.30278199E+03 0.65021387E+04 9.737374 6.094412 0.274213 2.139260 0.999736 23.332605 64.085099 0.620033 0.460007 -1.038158 -0.012625 -0.028962 0.021322 0.038116 0.021683 0.018328 0.110710 0.072409 -0.034378 -0.132160 0.029035 0.103125 12.305897 5.397504 0.586380 -0.715965 16.281116 -10.135848 15.239071 -0.006392 54 C 6.342217 6.681865 22.606053 0.544660 23.531572 0.26826338E+03 0.56400688E+04 7.502674 5.756544 -0.049731 2.025402 0.999546 23.034860 64.482879 0.628912 0.463227 -1.026992 -0.023365 -0.049420 0.001248 0.054679 -0.051371 -0.003023 -0.004846 0.123522 -0.127742 -0.060760 -0.040874 0.101633 8.660451 5.123760 2.780231 0.480648 12.774475 0.942559 8.083117 -0.002536 55 C 0.863488 -1.591086 24.570908 -0.062438 29.965445 0.42204503E+03 0.99035051E+04 8.569600 7.013064 -0.089223 1.970064 0.997906 28.531194 83.436876 0.597294 0.437007 -1.045649 -0.022540 0.002930 -0.019369 0.029863 -0.002238 -0.007149 0.005086 -0.011928 0.012628 -0.011353 -0.000169 0.011522 9.409435 6.246075 2.101808 1.445441 12.429861 -0.579581 9.552368 0.000508 56 C 0.383386 -2.842326 24.217001 -0.108187 31.835016 0.45072591E+03 0.10749119E+05 8.890951 7.219365 -0.078210 1.953467 0.999195 29.641618 87.317573 0.592283 0.433627 -1.047941 -0.003746 0.020231 -0.008782 0.022370 -0.010726 -0.016867 -0.012628 0.021847 -0.000329 -0.028145 0.004894 0.023251 9.799925 6.130076 2.422491 1.698792 13.546038 0.608478 9.723660 0.000076 57 C 5.799493 1.674280 15.773686 0.283643 31.084825 0.33215658E+03 0.73474370E+04 9.013525 6.347362 -0.094351 2.007979 0.999191 24.621235 70.101562 0.608749 0.454857 -1.034361 -0.000819 -0.000669 0.017653 0.017685 -0.000880 -0.001604 -0.020037 -0.112972 -0.068484 -0.045243 -0.026887 0.072130 10.953271 9.290788 -0.379746 -0.047502 5.094676 2.323718 18.474349 -0.001253 58 C 5.450897 2.514267 13.480277 -0.140436 32.664677 0.47453915E+03 0.11489458E+05 9.092279 7.453469 -0.154079 1.923425 0.998661 30.531585 91.290330 0.576239 0.439012 -1.042365 -0.001215 -0.015571 -0.021178 0.026314 0.011793 -0.002157 0.022764 0.025642 -0.125231 -0.051056 0.012178 0.038877 9.935666 5.983425 -2.026657 0.834349 9.970115 -2.109256 13.853457 -0.000207 59 C 3.403158 8.875015 15.862939 0.000204 35.273933 0.42497664E+03 0.98625004E+04 9.296972 6.840542 0.012185 2.013681 0.999253 26.817109 74.797184 0.639200 0.412902 -1.074251 0.011172 -0.034256 -0.002418 0.036113 0.008530 0.009149 -0.004826 0.018888 0.020957 -0.018740 0.002876 0.015863 11.094842 6.110696 -3.502379 -1.409631 17.515625 0.188065 9.658205 0.001165 60 C 3.443514 7.872437 16.811864 -0.135739 32.838704 0.42699448E+03 0.10004095E+05 8.930073 6.937321 0.079255 1.998340 0.999665 29.347382 84.514608 0.618526 0.422661 -1.059132 0.000391 0.007698 -0.016539 0.018247 0.022350 -0.000839 0.017481 0.074681 0.040742 -0.054594 0.017145 0.037449 10.060534 5.499170 -2.499064 -0.574043 15.503540 -1.842582 9.178892 -0.001005 61 C 5.529523 2.382496 12.106560 -0.002037 33.857312 0.44399616E+03 0.10461595E+05 9.157653 7.087908 -0.037491 2.002779 0.999081 27.222886 77.575851 0.612631 0.424315 -1.062435 0.005684 -0.029447 0.030364 0.042678 -0.001528 -0.003716 0.008315 0.011683 0.002972 -0.011794 0.001920 0.009875 10.448744 5.943313 -2.851836 1.004761 13.106188 -2.482033 12.296730 0.000169 62 C 5.821063 1.468478 14.314597 0.035688 35.917726 0.43162362E+03 0.10113711E+05 9.574659 7.029372 -0.135221 1.974923 0.998875 26.934571 76.919386 0.608894 0.429298 -1.057741 0.000533 0.000667 -0.012793 0.012821 -0.003626 0.000770 0.003840 0.025664 0.068847 -0.025127 0.001858 0.023270 11.259876 5.984366 -2.046636 0.101113 10.746789 0.896665 17.048472 -0.000489 63 C 5.163532 3.542920 11.233694 0.555620 21.741749 0.26356193E+03 0.55432022E+04 7.208603 5.773562 -0.073455 2.023708 0.999518 23.132881 65.787451 0.614033 0.474282 -1.016089 -0.015075 0.041150 -0.030443 0.053361 0.033414 -0.010796 0.012903 0.133068 -0.121071 -0.063996 -0.031059 0.095055 8.036662 4.851709 -1.865283 0.938733 10.295586 -2.058904 8.962692 -0.000121 64 C 5.964398 1.184751 11.559919 -0.100869 29.180133 0.44098578E+03 0.10470232E+05 8.384449 7.154507 -0.180818 1.921555 0.998754 29.659705 87.468247 0.592664 0.435277 -1.045878 -0.001310 -0.003999 0.020940 0.021358 0.014745 -0.005038 0.012458 0.027609 0.050706 -0.032316 0.011736 0.020580 8.886263 6.070675 -2.529166 0.534387 11.505460 -0.749996 9.082653 -0.000641 65 C 4.393977 6.367222 15.185394 -0.106943 30.284548 0.43971189E+03 0.10404180E+05 8.573403 7.122615 0.012668 1.989424 0.998736 29.141486 85.035736 0.598307 0.432655 -1.050304 -0.013422 0.017211 -0.014621 0.026270 -0.004810 0.006313 0.023048 -0.004978 -0.082665 -0.038634 0.012215 0.026419 9.253936 6.033873 -1.397294 -1.551160 10.856477 -1.551282 10.871457 -0.000727 66 C 3.942403 6.623179 16.467788 0.055966 36.209584 0.39316940E+03 0.89451325E+04 9.354912 6.562278 0.006466 2.019693 0.999095 26.009080 71.736504 0.655448 0.410734 -1.076083 -0.011287 0.003410 -0.006755 0.013588 -0.005993 -0.005690 -0.029599 -0.054654 0.057073 -0.039271 -0.008755 0.048025 11.249822 5.687290 -1.901172 -0.896454 15.363022 -4.094832 12.699153 0.001303 67 C 6.265679 0.278107 13.763041 -0.109590 29.724220 0.42804569E+03 0.10059204E+05 8.416437 6.983678 0.169088 2.039479 0.998909 29.042815 84.429261 0.609991 0.427277 -1.053707 0.004800 0.014262 -0.023324 0.027757 0.000704 0.008449 -0.022976 0.009805 -0.063941 -0.035605 0.014097 0.021508 9.075633 5.647912 -2.017971 -0.425799 10.617382 1.436497 10.961604 -0.000244 68 C 6.321343 0.136373 12.396826 -0.075538 28.660482 0.41353238E+03 0.96137163E+04 8.166558 6.833131 0.258345 2.072082 0.999741 28.302668 81.253841 0.622247 0.423410 -1.058409 -0.008202 0.025260 0.013377 0.029737 -0.004804 0.002041 0.012852 -0.024692 -0.000809 -0.015114 -0.005617 0.020731 8.757426 5.834911 -2.198887 0.145293 10.542271 -0.196673 9.895094 -0.000031 69 C 3.960494 5.578672 17.461728 0.337667 36.523771 0.30278016E+03 0.65021049E+04 9.737427 6.094447 0.274108 2.139231 0.999736 23.332552 64.085470 0.620022 0.460016 -1.038151 -0.012626 0.028954 -0.021321 0.038109 -0.021686 -0.018331 0.110711 0.072418 -0.034387 -0.132164 0.029036 0.103127 12.305969 5.397548 -0.586391 0.715972 16.281259 -10.135894 15.239099 -0.006391 70 C 2.863217 -0.911821 16.199513 0.544766 23.527089 0.26820257E+03 0.56384649E+04 7.501625 5.755801 -0.049463 2.025520 0.999547 23.032782 64.474977 0.628968 0.463212 -1.027002 -0.023373 0.049433 -0.001226 0.054694 0.051388 0.003023 -0.004841 0.123558 -0.127751 -0.060778 -0.040882 0.101660 8.659174 5.123096 -2.779697 -0.480578 12.772228 0.942395 8.082200 -0.002559 71 C 4.342488 7.361130 14.234658 -0.062440 29.965528 0.42204557E+03 0.99035230E+04 8.569623 7.013072 -0.089235 1.970060 0.997906 28.531230 83.437059 0.597293 0.437007 -1.045648 -0.022540 -0.002931 0.019369 0.029863 0.002239 0.007149 0.005087 -0.011928 0.012628 -0.011353 -0.000170 0.011523 9.409475 6.246092 -2.101823 -1.445448 12.429929 -0.579578 9.552404 0.000504 72 C 3.862386 8.612370 14.588564 -0.108198 31.835359 0.45073017E+03 0.10749248E+05 8.891018 7.219402 -0.078233 1.953458 0.999195 29.641798 87.318243 0.592281 0.433628 -1.047941 -0.003743 -0.020232 0.008781 0.022371 0.010729 0.016869 -0.012629 0.021851 -0.000317 -0.028149 0.004894 0.023254 9.800018 6.130122 -2.422526 -1.698813 13.546180 0.608503 9.723752 0.000068 73 C 4.637507 3.468265 2.838498 0.283642 31.084988 0.33215577E+03 0.73474248E+04 9.013591 6.347370 -0.094364 2.007976 0.999191 24.621320 70.102151 0.608745 0.454859 -1.034359 0.000820 -0.000670 0.017654 0.017685 0.000881 0.001604 -0.020037 -0.112979 -0.068487 -0.045246 -0.026888 0.072134 10.953403 9.290853 0.379749 0.047488 5.094728 2.323780 18.474629 -0.001255 74 C 4.986103 4.308253 0.545089 -0.140441 32.664756 0.47453984E+03 0.11489478E+05 9.092291 7.453470 -0.154071 1.923427 0.998661 30.531615 91.290403 0.576239 0.439011 -1.042365 0.001214 -0.015570 -0.021178 0.026314 -0.011792 0.002157 0.022764 0.025640 -0.125230 -0.051055 0.012179 0.038876 9.935691 5.983433 2.026658 -0.834359 9.970105 -2.109257 13.853537 -0.000208 75 C 0.075842 10.669001 2.927751 0.000256 35.273867 0.42497529E+03 0.98625053E+04 9.297103 6.840630 0.012091 2.013655 0.999252 26.817138 74.798496 0.639179 0.412914 -1.074238 -0.011171 -0.034236 -0.002414 0.036094 -0.008527 -0.009150 -0.004825 0.018866 0.020966 -0.018732 0.002873 0.015859 11.094986 6.110765 3.502393 1.409565 17.515937 0.187791 9.658255 0.001184 76 C 0.035486 9.666423 3.876676 -0.135734 32.838732 0.42699458E+03 0.10004122E+05 8.930145 6.937362 0.079249 1.998344 0.999665 29.347429 84.515501 0.618517 0.422666 -1.059126 -0.000396 0.007701 -0.016532 0.018242 -0.022349 0.000836 0.017488 0.074676 0.040734 -0.054593 0.017144 0.037449 10.060606 5.499201 2.499037 0.574049 15.503513 -1.842719 9.179103 -0.000994 77 C 4.907477 0.588510 25.041749 -0.002030 33.857245 0.44399500E+03 0.10461565E+05 9.157656 7.087909 -0.037504 2.002776 0.999081 27.222863 77.575876 0.612630 0.424316 -1.062434 -0.005683 -0.029445 0.030363 0.042676 0.001528 0.003716 0.008316 0.011684 0.002972 -0.011795 0.001920 0.009875 10.448748 5.943316 2.851831 -1.004765 13.106154 -2.482024 12.296774 0.000167 78 C 4.615937 3.262464 1.379409 0.035686 35.917972 0.43162481E+03 0.10113750E+05 9.574718 7.029387 -0.135232 1.974919 0.998875 26.934628 76.919678 0.608892 0.429299 -1.057740 -0.000533 0.000667 -0.012792 0.012821 0.003626 -0.000770 0.003840 0.025663 0.068847 -0.025126 0.001857 0.023269 11.259981 5.984393 2.046644 -0.101122 10.746847 0.896711 17.048703 -0.000488 79 C 5.273468 1.748935 24.168882 0.555605 21.742241 0.26356929E+03 0.55433965E+04 7.208714 5.773647 -0.073482 2.023694 0.999518 23.133189 65.788589 0.614028 0.474282 -1.016089 0.015074 0.041149 -0.030442 0.053359 -0.033413 0.010795 0.012901 0.133064 -0.121072 -0.063993 -0.031060 0.095053 8.036788 4.851778 1.865317 -0.938755 10.295728 -2.058944 8.962858 -0.000111 80 C 4.472602 -0.609234 24.495108 -0.100868 29.180085 0.44098459E+03 0.10470197E+05 8.384441 7.154497 -0.180814 1.921557 0.998754 29.659662 87.468108 0.592664 0.435277 -1.045878 0.001310 -0.003999 0.020938 0.021357 -0.014744 0.005038 0.012456 0.027611 0.050703 -0.032315 0.011737 0.020579 8.886253 6.070666 2.529161 -0.534383 11.505429 -0.749991 9.082664 -0.000642 81 C 6.043023 8.161208 2.250205 -0.106940 30.284496 0.43971121E+03 0.10404159E+05 8.573391 7.122610 0.012667 1.989424 0.998736 29.141440 85.035557 0.598308 0.432655 -1.050304 0.013420 0.017211 -0.014621 0.026269 0.004808 -0.006314 0.023049 -0.004975 -0.082668 -0.038635 0.012217 0.026418 9.253917 6.033865 1.397295 1.551155 10.856445 -1.551277 10.871439 -0.000720 82 C 6.494597 8.417165 3.532600 0.055969 36.209325 0.39316750E+03 0.89450755E+04 9.354859 6.562258 0.006458 2.019691 0.999095 26.008994 71.736135 0.655450 0.410734 -1.076084 0.011284 0.003411 -0.006751 0.013585 0.005992 0.005689 -0.029597 -0.054652 0.057078 -0.039269 -0.008754 0.048023 11.249740 5.687263 1.901161 0.896454 15.362862 -4.094777 12.699096 0.001302 83 C 4.171321 2.072092 0.827852 -0.109594 29.724433 0.42804868E+03 0.10059299E+05 8.416495 6.983712 0.169050 2.039465 0.998909 29.042978 84.430032 0.609987 0.427278 -1.053706 -0.004799 0.014261 -0.023324 0.027757 -0.000704 -0.008447 -0.022976 0.009801 -0.063938 -0.035603 0.014097 0.021506 9.075707 5.647936 2.017984 0.425805 10.617470 1.436527 10.961715 -0.000244 84 C 4.115657 -1.657613 25.332014 -0.075538 28.660476 0.41353195E+03 0.96137042E+04 8.166558 6.833126 0.258347 2.072083 0.999741 28.302674 81.253865 0.622248 0.423410 -1.058409 0.008202 0.025260 0.013377 0.029737 0.004804 -0.002040 0.012851 -0.024692 -0.000808 -0.015113 -0.005617 0.020731 8.757427 5.834906 2.198886 -0.145291 10.542264 -0.196672 9.895110 -0.000030 85 C 6.476506 7.372658 4.526540 0.337656 36.523523 0.30277836E+03 0.65020437E+04 9.737323 6.094388 0.274206 2.139261 0.999736 23.332453 64.084674 0.620032 0.460009 -1.038156 0.012624 0.028961 -0.021319 0.038113 0.021682 0.018327 0.110710 0.072411 -0.034378 -0.132161 0.029037 0.103124 12.305832 5.397485 0.586382 -0.715965 16.281040 -10.135784 15.238971 -0.006391 86 C 0.615783 0.882164 3.264324 0.544636 23.532802 0.26827983E+03 0.56405066E+04 7.502968 5.756749 -0.049825 2.025362 0.999546 23.035515 64.485444 0.628895 0.463231 -1.026989 0.023362 0.049416 -0.001253 0.054675 -0.051367 -0.003023 -0.004848 0.123511 -0.127744 -0.060754 -0.040873 0.101627 8.660814 5.123950 2.780384 0.480669 12.775115 0.942613 8.083377 -0.002531 87 C 6.094512 9.155115 1.299469 -0.062437 29.965476 0.42204558E+03 0.99035215E+04 8.569605 7.013068 -0.089224 1.970064 0.997906 28.531222 83.436983 0.597294 0.437007 -1.045649 0.022540 -0.002930 0.019370 0.029863 -0.002238 -0.007149 0.005086 -0.011929 0.012630 -0.011354 -0.000168 0.011522 9.409440 6.246079 2.101811 1.445443 12.429867 -0.579578 9.552374 0.000507 88 C 6.574614 10.406355 1.653376 -0.108185 31.834973 0.45072520E+03 0.10749098E+05 8.890941 7.219356 -0.078201 1.953471 0.999195 29.641601 87.317506 0.592283 0.433627 -1.047941 0.003746 -0.020230 0.008781 0.022370 -0.010725 -0.016867 -0.012628 0.021846 -0.000330 -0.028144 0.004893 0.023251 9.799914 6.130070 2.422490 1.698793 13.546022 0.608481 9.723649 0.000077 89 C 1.158507 5.889749 10.096691 0.283646 31.084760 0.33215521E+03 0.73474000E+04 9.013519 6.347351 -0.094348 2.007981 0.999191 24.621185 70.101415 0.608749 0.454857 -1.034361 0.000820 0.000670 -0.017654 0.017685 -0.000880 -0.001604 -0.020037 -0.112974 -0.068485 -0.045244 -0.026888 0.072131 10.953274 9.290777 -0.379745 -0.047497 5.094677 2.323729 18.474367 -0.001257 90 C 1.507103 5.049762 12.390100 -0.140437 32.664668 0.47453889E+03 0.11489448E+05 9.092271 7.453462 -0.154069 1.923428 0.998661 30.531573 91.290237 0.576240 0.439011 -1.042365 0.001215 0.015571 0.021179 0.026315 0.011793 -0.002157 0.022764 0.025642 -0.125233 -0.051056 0.012179 0.038877 9.935659 5.983421 -2.026656 0.834348 9.970106 -2.109250 13.853450 -0.000207 91 C 3.554842 -1.310986 10.007438 0.000217 35.274002 0.42497696E+03 0.98625221E+04 9.297025 6.840572 0.012154 2.013672 0.999252 26.817139 74.797631 0.639194 0.412906 -1.074248 -0.011172 0.034252 0.002416 0.036109 0.008530 0.009149 -0.004826 0.018886 0.020959 -0.018739 0.002876 0.015863 11.094912 6.110726 -3.502398 -1.409622 17.515770 0.188008 9.658240 0.001167 92 C 3.514486 -0.308408 9.058513 -0.135736 32.838784 0.42699521E+03 0.10004126E+05 8.930112 6.937341 0.079240 1.998336 0.999665 29.347437 84.515085 0.618523 0.422663 -1.059130 -0.000392 -0.007700 0.016538 0.018247 0.022349 -0.000838 0.017483 0.074681 0.040738 -0.054594 0.017145 0.037449 10.060583 5.499189 -2.499069 -0.574051 15.503597 -1.842612 9.178963 -0.001001 93 C 1.428477 5.181533 13.763817 -0.002033 33.857297 0.44399574E+03 0.10461585E+05 9.157657 7.087909 -0.037499 2.002777 0.999081 27.222884 77.575900 0.612631 0.424315 -1.062434 -0.005683 0.029446 -0.030363 0.042677 -0.001528 -0.003716 0.008316 0.011685 0.002972 -0.011795 0.001920 0.009875 10.448750 5.943317 -2.851838 1.004761 13.106200 -2.482031 12.296733 0.000171 94 C 1.136937 6.095551 11.555780 0.035686 35.917753 0.43162368E+03 0.10113712E+05 9.574661 7.029370 -0.135218 1.974924 0.998875 26.934571 76.919357 0.608894 0.429298 -1.057742 -0.000533 -0.000667 0.012793 0.012821 -0.003626 0.000769 0.003840 0.025664 0.068849 -0.025127 0.001857 0.023270 11.259884 5.984366 -2.046635 0.101114 10.746794 0.896676 17.048493 -0.000492 95 C 1.794468 4.021109 14.636683 0.555613 21.742095 0.26356683E+03 0.55433313E+04 7.208681 5.773618 -0.073475 2.023698 0.999518 23.133085 65.788189 0.614030 0.474282 -1.016089 0.015075 -0.041150 0.030443 0.053360 0.033413 -0.010795 0.012901 0.133065 -0.121070 -0.063994 -0.031059 0.095053 8.036754 4.851756 -1.865309 0.938748 10.295712 -2.058940 8.962793 -0.000124 96 C 0.993602 6.379278 14.310458 -0.100870 29.180159 0.44098614E+03 0.10470244E+05 8.384456 7.154511 -0.180820 1.921554 0.998754 29.659725 87.468337 0.592663 0.435278 -1.045878 0.001310 0.003999 -0.020939 0.021357 0.014745 -0.005037 0.012456 0.027610 0.050705 -0.032316 0.011736 0.020579 8.886272 6.070680 -2.529168 0.534387 11.505474 -0.749992 9.082662 -0.000642 97 C 2.564023 1.196807 10.684983 -0.106946 30.284623 0.43971331E+03 0.10404223E+05 8.573417 7.122627 0.012664 1.989422 0.998736 29.141539 85.035935 0.598307 0.432655 -1.050304 0.013422 -0.017211 0.014621 0.026270 -0.004810 0.006313 0.023049 -0.004979 -0.082664 -0.038634 0.012214 0.026420 9.253951 6.033884 -1.397297 -1.551165 10.856496 -1.551286 10.871471 -0.000727 98 C 3.015597 0.940850 9.402589 0.055963 36.209587 0.39316957E+03 0.89451366E+04 9.354910 6.562276 0.006471 2.019695 0.999095 26.009089 71.736512 0.655449 0.410734 -1.076084 0.011285 -0.003411 0.006754 0.013587 -0.005993 -0.005690 -0.029599 -0.054655 0.057074 -0.039271 -0.008755 0.048026 11.249822 5.687290 -1.901176 -0.896456 15.363034 -4.094827 12.699141 0.001303 99 C 0.692321 7.285922 12.107336 -0.109592 29.724282 0.42804662E+03 0.10059232E+05 8.416451 6.983686 0.169083 2.039477 0.998909 29.042856 84.429434 0.609990 0.427277 -1.053707 -0.004799 -0.014262 0.023324 0.027757 0.000704 0.008448 -0.022976 0.009803 -0.063938 -0.035604 0.014097 0.021508 9.075651 5.647919 -2.017973 -0.425800 10.617404 1.436507 10.961630 -0.000243 100 C 0.636657 7.427656 13.473551 -0.075539 28.660503 0.41353262E+03 0.96137234E+04 8.166562 6.833132 0.258344 2.072082 0.999741 28.302684 81.253896 0.622247 0.423410 -1.058409 0.008202 -0.025260 -0.013377 0.029737 -0.004804 0.002041 0.012851 -0.024691 -0.000810 -0.015114 -0.005617 0.020731 8.757431 5.834912 -2.198888 0.145293 10.542279 -0.196670 9.895103 -0.000030 101 C 2.997506 1.985357 8.408649 0.337672 36.523570 0.30277816E+03 0.65020524E+04 9.737404 6.094434 0.274133 2.139242 0.999736 23.332461 64.085215 0.620021 0.460017 -1.038150 0.012626 -0.028955 0.021319 0.038109 -0.021685 -0.018330 0.110711 0.072417 -0.034387 -0.132163 0.029036 0.103127 12.305942 5.397537 -0.586392 0.715971 16.281236 -10.135873 15.239054 -0.006391 102 C 4.094783 8.475850 9.670864 0.544736 23.528500 0.26822150E+03 0.56389672E+04 7.501959 5.756034 -0.049563 2.025477 0.999547 23.033513 64.477800 0.628950 0.463217 -1.026998 0.023371 -0.049430 0.001233 0.054691 0.051384 0.003023 -0.004842 0.123546 -0.127753 -0.060772 -0.040881 0.101653 8.659586 5.123309 -2.779869 -0.480602 12.772956 0.942456 8.082492 -0.002562 103 C 2.615512 0.202899 11.635719 -0.062440 29.965546 0.42204593E+03 0.99035340E+04 8.569627 7.013076 -0.089238 1.970059 0.997906 28.531248 83.437134 0.597292 0.437007 -1.045648 0.022540 0.002931 -0.019370 0.029863 0.002239 0.007149 0.005087 -0.011929 0.012628 -0.011354 -0.000169 0.011523 9.409478 6.246094 -2.101823 -1.445451 12.429930 -0.579579 9.552410 0.000505 104 C 3.095614 -1.048341 11.281813 -0.108195 31.835295 0.45072920E+03 0.10749219E+05 8.891006 7.219392 -0.078226 1.953460 0.999195 29.641770 87.318147 0.592281 0.433628 -1.047941 0.003743 0.020231 -0.008781 0.022370 0.010729 0.016869 -0.012629 0.021851 -0.000321 -0.028148 0.004894 0.023254 9.800003 6.130114 -2.422522 -1.698812 13.546157 0.608502 9.723739 0.000069 105 N 3.410116 4.093252 22.261977 -0.216225 34.542492 0.48968947E+03 0.11628356E+05 8.854382 7.146065 0.358780 2.147115 0.998402 27.321543 74.008871 0.659575 0.391061 -1.102605 -0.125262 -0.019831 -0.079975 0.149932 -0.022073 -0.013071 -0.004984 -0.108904 0.204467 -0.094006 0.024552 0.069454 10.121107 13.108290 0.399434 -1.004923 5.109575 1.199533 12.145456 -0.004848 106 N 1.664354 3.654575 21.058746 -0.003347 29.439916 0.38446835E+03 0.85680455E+04 7.816072 6.214297 0.517910 2.208893 0.999631 25.016514 65.003047 0.729676 0.376665 -1.116358 0.066988 0.044945 0.155033 0.174765 -0.006238 -0.049838 -0.012080 -0.030937 -0.132486 -0.076321 0.036753 0.039568 9.036967 10.520194 1.096500 0.705652 5.085513 1.912202 11.505193 -0.013090 107 N 1.223216 3.826809 22.309578 -0.217069 35.413872 0.50945068E+03 0.12224852E+05 9.030687 7.317920 0.318748 2.137037 0.997845 27.450961 74.889334 0.647530 0.394189 -1.099781 0.125160 0.010287 -0.080890 0.149379 -0.015125 0.023939 0.001477 -0.104086 0.199606 -0.091091 0.020857 0.070234 10.291812 13.329781 0.597250 0.825793 5.601391 1.702248 11.944264 -0.006260 108 N 2.956454 3.801877 21.025890 -0.012333 29.923522 0.38322973E+03 0.85276612E+04 7.913212 6.200978 0.601834 2.239848 0.999652 24.931834 64.588578 0.731548 0.376264 -1.117427 -0.065613 0.043596 0.154300 0.173246 0.013877 0.049163 -0.008678 -0.022290 -0.131566 -0.074743 0.029521 0.045222 9.300598 10.537989 0.408274 -1.576830 4.656191 1.385479 12.707615 -0.008813 109 N 0.484277 1.021227 20.562810 -0.363966 50.004117 0.58803096E+03 0.14584157E+05 11.118010 7.898381 0.501797 2.152198 0.999593 29.826813 81.960690 0.620751 0.397839 -1.100374 -0.001692 0.018858 -0.039657 0.043945 0.000127 -0.017290 0.107131 0.110529 -0.053494 -0.140812 0.056347 0.084464 13.487434 6.953693 0.593535 -0.772419 16.416307 -9.617276 17.092301 0.039405 110 N 6.889116 1.676792 16.543589 -0.216222 34.540984 0.48966670E+03 0.11627636E+05 8.854015 7.145820 0.358947 2.147175 0.998402 27.320880 74.005593 0.659600 0.391052 -1.102615 -0.125261 0.019830 0.079973 0.149931 0.022070 0.013071 -0.004979 -0.108904 0.204471 -0.094005 0.024550 0.069455 10.120645 13.107598 -0.399431 1.004884 5.109389 1.199477 12.144947 -0.004847 111 N 5.143354 2.115469 17.746820 -0.003403 29.441803 0.38449943E+03 0.85689065E+04 7.816396 6.214549 0.518014 2.208904 0.999631 25.017514 65.006165 0.729662 0.376665 -1.116359 0.066997 -0.044947 -0.155047 0.174781 0.006244 0.049847 -0.012072 -0.030952 -0.132531 -0.076338 0.036765 0.039574 9.037349 10.520627 -1.096534 -0.705608 5.085707 1.912319 11.505713 -0.013091 112 N 4.702216 1.943235 16.495987 -0.217051 35.412800 0.50943568E+03 0.12224388E+05 9.030458 7.317785 0.318814 2.137063 0.997845 27.450581 74.887689 0.647541 0.394186 -1.099784 0.125161 -0.010292 0.080892 0.149381 0.015132 -0.023938 0.001475 -0.104099 0.199597 -0.091097 0.020866 0.070231 10.291495 13.329336 -0.597189 -0.825733 5.601267 1.702169 11.943883 -0.006259 113 N 6.435454 1.968166 17.779675 -0.012284 29.920773 0.38319024E+03 0.85265421E+04 7.912652 6.200606 0.601868 2.239882 0.999652 24.930606 64.583975 0.731581 0.376257 -1.117435 -0.065607 -0.043584 -0.154291 0.173233 -0.013874 -0.049157 -0.008674 -0.022293 -0.131570 -0.074738 0.029520 0.045218 9.299871 10.537140 -0.408253 1.576659 4.655916 1.385348 12.706557 -0.008813 114 N 3.963277 4.748817 18.242755 -0.364027 50.007671 0.58808170E+03 0.14585731E+05 11.118533 7.898725 0.501879 2.152201 0.999593 29.828080 81.965063 0.620737 0.397839 -1.100374 -0.001693 -0.018848 0.039645 0.043929 -0.000136 0.017284 0.107140 0.110569 -0.053519 -0.140834 0.056372 0.084461 13.488111 6.954028 -0.593598 0.772484 16.417184 -9.617832 17.093121 0.039405 115 N 3.547884 3.470777 3.608400 -0.216221 34.542271 0.48968540E+03 0.11628235E+05 8.854350 7.146037 0.358781 2.147118 0.998401 27.321431 74.008498 0.659576 0.391061 -1.102604 0.125262 0.019828 0.079976 0.149933 -0.022074 -0.013072 -0.004983 -0.108903 0.204466 -0.094005 0.024551 0.069454 10.121074 13.108244 0.399431 -1.004910 5.109560 1.199535 12.145417 -0.004845 116 N 5.293646 3.909454 4.811631 -0.003371 29.441011 0.38448485E+03 0.85685156E+04 7.816298 6.214455 0.517883 2.208874 0.999631 25.017082 65.005167 0.729662 0.376667 -1.116355 -0.066992 -0.044949 -0.155040 0.174773 -0.006239 -0.049840 -0.012079 -0.030941 -0.132505 -0.076327 0.036756 0.039572 9.037252 10.520534 1.096545 0.705691 5.085646 1.912285 11.505577 -0.013095 117 N 5.734784 3.737220 3.560799 -0.217066 35.413958 0.50945162E+03 0.12224888E+05 9.030721 7.317940 0.318716 2.137027 0.997845 27.451016 74.889695 0.647527 0.394190 -1.099779 -0.125160 -0.010288 0.080890 0.149379 -0.015126 0.023939 0.001477 -0.104088 0.199601 -0.091091 0.020859 0.070233 10.291857 13.329852 0.597252 0.825786 5.601411 1.702256 11.944308 -0.006257 118 N 4.001546 3.762152 4.844487 -0.012332 29.923547 0.38322969E+03 0.85276650E+04 7.913234 6.200990 0.601827 2.239848 0.999652 24.931821 64.588685 0.731545 0.376265 -1.117425 0.065613 -0.043597 -0.154301 0.173247 0.013876 0.049162 -0.008679 -0.022293 -0.131576 -0.074745 0.029523 0.045222 9.300631 10.538030 0.408269 -1.576860 4.656202 1.385483 12.707662 -0.008814 119 N 6.473723 6.542802 5.307567 -0.363987 50.004876 0.58804232E+03 0.14584505E+05 11.118121 7.898457 0.501851 2.152211 0.999593 29.827076 81.961510 0.620749 0.397839 -1.100375 0.001690 -0.018851 0.039655 0.043940 0.000128 -0.017292 0.107137 0.110541 -0.053500 -0.140822 0.056352 0.084470 13.487584 6.953771 0.593554 -0.772444 16.416501 -9.617400 17.092479 0.039404 120 N 0.068884 5.887237 9.326788 -0.216218 34.541070 0.48966754E+03 0.11627672E+05 8.854060 7.145847 0.358905 2.147163 0.998402 27.320911 74.005947 0.659595 0.391055 -1.102612 0.125262 -0.019828 -0.079975 0.149932 0.022070 0.013072 -0.004981 -0.108905 0.204470 -0.094005 0.024551 0.069455 10.120703 13.107698 -0.399429 1.004878 5.109413 1.199486 12.144998 -0.004849 121 N 1.814646 5.448560 8.123557 -0.003402 29.441917 0.38450064E+03 0.85689470E+04 7.816436 6.214573 0.517966 2.208889 0.999631 25.017567 65.006518 0.729657 0.376666 -1.116357 -0.066996 0.044949 0.155048 0.174782 0.006243 0.049845 -0.012074 -0.030951 -0.132538 -0.076339 0.036763 0.039575 9.037404 10.520710 -1.096551 -0.705646 5.085731 1.912332 11.505773 -0.013092 122 N 2.255784 5.620794 9.374390 -0.217051 35.412845 0.50943575E+03 0.12224393E+05 9.030478 7.317793 0.318801 2.137059 0.997845 27.450582 74.887771 0.647539 0.394187 -1.099784 -0.125161 0.010293 -0.080892 0.149382 0.015131 -0.023939 0.001474 -0.104097 0.199599 -0.091097 0.020865 0.070232 10.291530 13.329396 -0.597198 -0.825737 5.601278 1.702177 11.943915 -0.006259 123 N 0.522546 5.595863 8.090702 -0.012308 29.921919 0.38320693E+03 0.85270153E+04 7.912883 6.200762 0.601869 2.239872 0.999652 24.931144 64.585978 0.731567 0.376260 -1.117432 0.065610 0.043591 0.154296 0.173240 -0.013876 -0.049158 -0.008678 -0.022296 -0.131580 -0.074743 0.029523 0.045220 9.300167 10.537495 -0.408259 1.576738 4.656030 1.385401 12.706977 -0.008812 124 N 2.994723 2.815212 7.627622 -0.364031 50.007787 0.58808280E+03 0.14585771E+05 11.118582 7.898755 0.501858 2.152198 0.999593 29.828035 81.965102 0.620733 0.397841 -1.100372 0.001692 0.018846 -0.039646 0.043930 -0.000134 0.017287 0.107141 0.110567 -0.053517 -0.140834 0.056369 0.084465 13.488180 6.954055 -0.593605 0.772495 16.417275 -9.617899 17.093209 0.039405 125 O 1.686619 5.961033 2.956984 -0.576664 33.311007 0.58669852E+03 0.14439889E+05 8.196885 7.543446 0.319160 2.132407 0.997077 28.660281 76.653646 0.684229 0.363710 -1.133350 -0.003786 -0.001436 -0.022209 0.022575 -0.017712 -0.009139 -0.004655 0.061622 0.156736 -0.062076 0.008117 0.053958 8.478734 6.003527 0.046076 -0.868044 7.345795 -1.030929 12.086879 0.002342 126 O 1.376988 4.721111 1.186674 -0.530423 31.779872 0.54043858E+03 0.12951881E+05 7.799314 7.128451 0.723770 2.299880 0.995254 26.812014 69.368152 0.724844 0.352594 -1.149157 0.001681 0.015779 0.005552 0.016812 0.004749 0.013150 0.023054 -0.034553 -0.156792 -0.059567 0.009464 0.050103 8.193837 6.388479 1.952214 0.239773 11.455098 0.687775 6.737935 -0.002643 127 O 6.166180 6.381362 21.395578 -0.514551 28.828791 0.45808477E+03 0.10564909E+05 7.332688 6.555236 0.681293 2.261871 0.998638 27.104895 69.460470 0.754960 0.351773 -1.146435 -0.006546 -0.008091 0.011282 0.015349 -0.020031 0.013994 0.047118 0.028125 0.091023 -0.064510 0.008083 0.056426 7.654341 5.176275 0.847672 1.122336 7.606662 2.374725 10.180086 0.031401 128 O 6.112603 5.895671 23.554720 -0.544130 34.708092 0.57022259E+03 0.13890908E+05 8.392708 7.391626 0.480884 2.209233 0.996230 27.501502 72.427303 0.699766 0.359308 -1.140398 0.002848 0.009919 -0.023367 0.025545 -0.001937 -0.015156 -0.049606 -0.026119 -0.026577 -0.051158 -0.005417 0.056575 9.070523 6.506979 2.084903 -0.854245 12.566432 -2.143047 8.138158 0.009949 129 O 5.803668 3.588293 20.292724 -0.642624 58.129532 0.10647540E+04 0.30266602E+05 12.108857 10.236085 -0.094414 1.949364 0.996766 32.968241 93.246096 0.583905 0.369020 -1.134838 -0.002849 0.067636 0.019553 0.070463 -0.010530 0.005049 -0.006542 -0.010083 -0.096275 -0.033219 0.004387 0.028832 13.827613 17.282876 -1.365346 1.740610 8.715864 1.789807 15.484099 0.089715 130 O 5.165619 3.396982 9.978204 -0.576706 33.311602 0.58671173E+03 0.14440289E+05 8.196964 7.543513 0.319184 2.132409 0.997077 28.660597 76.654564 0.684228 0.363709 -1.133352 -0.003786 0.001437 0.022206 0.022572 0.017716 0.009137 -0.004656 0.061642 0.156763 -0.062091 0.008124 0.053967 8.478815 6.003575 -0.046077 0.868046 7.345899 -1.030947 12.086971 0.002389 131 O 4.855988 4.636904 11.748514 -0.530462 31.780666 0.54045572E+03 0.12952395E+05 7.799441 7.128562 0.723766 2.299872 0.995254 26.812406 69.369448 0.724838 0.352594 -1.149158 0.001680 -0.015776 -0.005554 0.016809 -0.004748 -0.013152 0.023058 -0.034552 -0.156832 -0.059581 0.009471 0.050110 8.193978 6.388574 -1.952253 -0.239769 11.455325 0.687753 6.738035 -0.002553 132 O 2.687180 -0.611318 17.409988 -0.515465 28.846065 0.45843153E+03 0.10574976E+05 7.335828 6.557914 0.680751 2.261596 0.998636 27.112824 69.489090 0.754767 0.351794 -1.146410 -0.006577 0.008142 -0.011217 0.015342 0.020207 -0.014059 0.047265 0.028498 0.091269 -0.064858 0.008298 0.056560 7.657701 5.178273 -0.848224 -1.122905 7.610348 2.375943 10.184482 0.031008 133 O 2.633603 -0.125628 15.250846 -0.544392 34.713209 0.57032815E+03 0.13894130E+05 8.393537 7.392321 0.480771 2.209161 0.996230 27.503786 72.435149 0.699731 0.359309 -1.140397 0.002834 -0.009893 0.023382 0.025547 0.001951 0.015174 -0.049633 -0.026088 -0.026763 -0.051223 -0.005365 0.056587 9.071439 6.507529 -2.085126 0.854324 12.567645 -2.143253 8.139142 0.009866 134 O 2.324668 2.181750 18.512842 -0.642537 58.124411 0.10646427E+04 0.30262559E+05 12.108023 10.235450 -0.094233 1.949434 0.996765 32.966932 93.240153 0.583933 0.369013 -1.134847 -0.002889 -0.067633 -0.019550 0.070461 0.010528 -0.005091 -0.006537 -0.010115 -0.096382 -0.033260 0.004401 0.028859 13.826602 17.281422 1.365105 -1.740687 8.715456 1.789767 15.482930 0.089682 135 O 5.271381 1.602996 22.913393 -0.576625 33.310648 0.58669002E+03 0.14439623E+05 8.196803 7.543370 0.319214 2.132423 0.997077 28.660183 76.653140 0.684235 0.363708 -1.133352 0.003786 0.001436 0.022215 0.022581 -0.017709 -0.009140 -0.004654 0.061605 0.156718 -0.062064 0.008111 0.053953 8.478648 6.003472 0.046074 -0.868035 7.345715 -1.030910 12.086756 0.002344 136 O 5.581012 2.842918 24.683703 -0.530389 31.779473 0.54042950E+03 0.12951603E+05 7.799224 7.128370 0.723853 2.299907 0.995254 26.811894 69.367571 0.724851 0.352592 -1.149160 -0.001683 -0.015783 -0.005555 0.016816 0.004750 0.013148 0.023050 -0.034557 -0.156771 -0.059559 0.009458 0.050100 8.193742 6.388409 1.952189 0.239772 11.454972 0.687773 6.737845 -0.002636 137 O 0.791820 1.182667 4.474799 -0.514340 28.825518 0.45801895E+03 0.10562994E+05 7.332062 6.554700 0.681453 2.261936 0.998639 27.103523 69.455275 0.755004 0.351766 -1.146442 0.006540 0.008081 -0.011303 0.015356 -0.019996 0.013984 0.047091 0.028039 0.090953 -0.064438 0.008040 0.056398 7.653671 5.175875 0.847567 1.122225 7.605933 2.374490 10.179206 0.031463 138 O 0.845397 1.668358 2.315657 -0.544083 34.707384 0.57020767E+03 0.13890452E+05 8.392588 7.391521 0.480919 2.209249 0.996230 27.501208 72.426276 0.699773 0.359307 -1.140399 -0.002851 -0.009926 0.023368 0.025548 -0.001934 -0.015153 -0.049599 -0.026127 -0.026537 -0.051144 -0.005428 0.056572 9.070396 6.506903 2.084881 -0.854235 12.566285 -2.143015 8.137999 0.009966 139 O 1.154332 3.975736 5.577653 -0.642700 58.134125 0.10648531E+04 0.30270183E+05 12.109591 10.236640 -0.094542 1.949309 0.996766 32.969519 93.251504 0.583881 0.369026 -1.134831 0.002857 -0.067642 -0.019559 0.070471 -0.010530 0.005054 -0.006543 -0.010088 -0.096278 -0.033221 0.004386 0.028834 13.828515 17.284071 -1.365450 1.740823 8.716304 1.789928 15.485170 0.089710 140 O 1.792381 4.167047 15.892173 -0.576672 33.310895 0.58669493E+03 0.14439759E+05 8.196810 7.543372 0.319268 2.132437 0.997078 28.660332 76.653322 0.684240 0.363706 -1.133356 0.003787 -0.001438 -0.022209 0.022576 0.017714 0.009136 -0.004656 0.061629 0.156758 -0.062083 0.008119 0.053964 8.478655 6.003469 -0.046072 0.868019 7.345749 -1.030910 12.086747 0.002392 141 O 2.102012 2.927125 14.121863 -0.530433 31.780271 0.54044683E+03 0.12952123E+05 7.799355 7.128485 0.723835 2.299895 0.995254 26.812276 69.368854 0.724845 0.352592 -1.149160 -0.001681 0.015778 0.005557 0.016813 -0.004749 -0.013151 0.023055 -0.034555 -0.156813 -0.059574 0.009466 0.050108 8.193887 6.388508 -1.952229 -0.239768 11.455206 0.687746 6.737947 -0.002558 142 O 4.270820 8.175347 8.460389 -0.515226 28.841959 0.45834894E+03 0.10572572E+05 7.335042 6.557241 0.680946 2.261677 0.998637 27.111107 69.482549 0.754822 0.351785 -1.146420 0.006569 -0.008131 0.011239 0.015349 0.020165 -0.014045 0.047234 0.028396 0.091196 -0.064774 0.008245 0.056529 7.656860 5.177770 -0.848089 -1.122764 7.609435 2.375648 10.183375 0.031110 143 O 4.324397 7.689657 10.619531 -0.544334 34.712253 0.57030813E+03 0.13893518E+05 8.393375 7.392182 0.480818 2.209181 0.996230 27.503388 72.433743 0.699740 0.359308 -1.140397 -0.002838 0.009902 -0.023382 0.025550 0.001947 0.015169 -0.049626 -0.026097 -0.026717 -0.051206 -0.005378 0.056584 9.071264 6.507424 -2.085091 0.854308 12.567438 -2.143208 8.138931 0.009894 144 O 4.633332 5.382279 7.357535 -0.642664 58.130543 0.10647754E+04 0.30267350E+05 12.109000 10.236193 -0.094429 1.949355 0.996766 32.968553 93.247089 0.583901 0.369020 -1.134838 0.002881 0.067643 0.019550 0.070470 0.010529 -0.005085 -0.006543 -0.010114 -0.096371 -0.033256 0.004399 0.028857 13.827796 17.283009 1.365279 -1.740843 8.716048 1.789931 15.484331 0.089675 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.850371 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= 23204 The rms potential error without charges in kcal/mol is= 2.89669 The rms potential error with partial charges in kcal/mol is= 1.35839 The RRMSE value at monopole order= 0.46895 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.35328 The RRMSE value at monopole order with cloud penetration is= 0.46718 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.40202 The RRMSE value at dipole order= 0.13879 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.38360 The RRMSE value at dipole order with cloud penetration= 0.13243 ****************************************************** 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.