216 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.998500 0.000000 0.000000 }, { 6.650545 12.317802 0.000000 }, { 2.624530 1.565614 16.405793 }] Fe 18.033871 10.266757 6.864184 0.045756 Fe 4.359498 2.109565 1.338713 0.045550 Fe 5.239704 3.616659 9.541609 0.046210 Fe 18.914077 11.773851 15.067080 0.045837 Ni 19.101673 8.368175 11.376269 0.712480 Ni 8.147360 1.833584 13.232420 0.712763 Ni 4.171902 5.515241 5.029524 0.713007 Ni 15.126215 12.049832 3.173373 0.712717 Ni 8.093570 11.390092 4.101448 0.438427 Ni 15.180005 2.493324 12.304345 0.438605 H 7.535313 8.301228 10.703139 0.319341 H 7.403864 9.348468 11.725220 0.287776 H 7.964432 6.669988 12.132084 0.082126 H 8.688457 7.888513 12.806362 0.079879 H 7.217239 8.068064 14.184449 0.113208 H 7.919401 6.663167 14.151637 0.145294 H 5.830792 6.466074 14.732402 0.100984 H 6.088755 5.719769 13.365800 0.082503 H 18.914599 8.014748 13.767741 0.255231 H 17.674886 6.911136 14.491237 0.089949 H 17.783519 5.860307 13.341191 0.058944 H 16.210496 7.876371 13.698837 0.095379 H 15.939327 6.406916 13.247678 0.100623 H 15.790343 6.935982 11.111644 0.084696 H 15.257979 8.271818 11.776078 0.078706 H 16.829081 9.304226 11.106722 0.302301 H 16.969572 8.235658 10.132218 0.320667 H 9.109861 11.316440 6.390056 0.310231 H 10.120908 11.867788 5.494300 0.305169 H 9.085598 12.943683 7.307140 0.070114 H 3.340565 1.269594 6.204671 0.084979 H 2.069531 2.568957 6.099674 0.124665 H 15.047351 1.751326 6.954416 0.101307 H 14.859965 2.659981 4.652683 0.078661 H 13.787085 1.986571 5.573048 0.093917 H 13.717100 0.500180 4.634637 0.408537 H 13.701329 11.979450 13.905550 0.319344 H 12.842273 12.592649 12.883469 0.287773 H 14.932848 10.826866 12.476606 0.082131 H 13.516645 10.768678 11.802327 0.079880 H 14.057613 12.148561 10.424241 0.113200 H 14.960244 10.863250 10.457052 0.145294 H 16.125949 12.607458 9.876287 0.100987 H 16.660096 12.025905 11.242890 0.082509 H 8.547231 1.830288 10.840948 0.255221 H 10.107314 2.396843 10.117453 0.089952 H 10.980368 1.802014 11.267499 0.058949 H 9.953685 4.143988 10.909852 0.095374 H 11.375543 3.684476 11.361012 0.100623 H 10.980779 4.066927 13.497046 0.084699 H 10.058247 5.170015 12.832611 0.078707 H 8.403379 4.278031 13.501968 0.302296 H 9.276906 3.646742 14.476472 0.320667 H 7.675550 10.460829 1.812840 0.310229 H 6.710060 9.833110 2.708596 0.305171 H 6.255205 11.255265 0.895756 0.070116 H 19.257078 10.764293 1.998226 0.084983 H 12.067031 0.182235 2.103223 0.124667 H 13.271410 0.691921 1.248481 0.101305 H 12.560875 1.288501 3.550214 0.078660 H 13.663148 1.912639 2.629849 0.093915 H 15.004328 1.268052 3.568260 0.408535 H 15.738262 5.582188 5.702654 0.319336 H 15.869711 4.534948 4.680573 0.287769 H 15.309143 7.213428 4.273709 0.082129 H 14.585118 5.994903 3.599431 0.079880 H 16.056336 5.815352 2.221344 0.113203 H 15.354174 7.220249 2.254156 0.145292 H 17.442783 7.417342 1.673391 0.100985 H 17.184820 8.163647 3.039993 0.082508 H 4.358976 5.868668 2.638052 0.255220 H 5.598689 6.972280 1.914556 0.089956 H 5.490056 8.023109 3.064602 0.058947 H 7.063079 6.007045 2.706956 0.095375 H 7.334248 7.476500 3.158115 0.100619 H 7.483232 6.947434 5.294149 0.084696 H 8.015596 5.611598 4.629715 0.078707 H 6.444494 4.579190 5.299071 0.302291 H 6.304003 5.647758 6.273575 0.320655 H 14.163714 2.566976 10.015737 0.310229 H 13.152667 2.015628 10.911493 0.305171 H 14.187977 0.939733 9.098653 0.070119 H 19.933010 12.613822 10.201122 0.084984 H 7.205544 11.314459 10.306119 0.124668 H 8.226224 12.132090 9.451377 0.101306 H 8.413610 11.223435 11.753110 0.078662 H 9.486490 11.896845 10.832745 0.093913 H 9.556475 13.383236 11.771156 0.408534 H 9.572246 1.903966 2.500243 0.319342 H 10.431302 1.290767 3.522324 0.287776 H 8.340727 3.056550 3.929187 0.082130 H 9.756930 3.114738 4.603466 0.079882 H 9.215962 1.734855 5.981552 0.113207 H 8.313331 3.020166 5.948741 0.145293 H 7.147626 1.275958 6.529506 0.100980 H 6.613479 1.857511 5.162903 0.082508 H 14.726344 12.053128 5.564845 0.255230 H 13.166261 11.486573 6.288340 0.089950 H 12.293207 12.081402 5.138294 0.058944 H 13.319890 9.739428 5.495941 0.095380 H 11.898032 10.198940 5.044781 0.100621 H 12.292796 9.816489 2.908747 0.084696 H 13.215328 8.713401 3.573182 0.078708 H 14.870196 9.605385 2.903825 0.302301 H 13.996669 10.236674 1.929321 0.320664 H 15.598025 3.422587 14.592953 0.310233 H 16.563515 4.050306 13.697197 0.305168 H 17.018370 2.628151 15.510037 0.070120 H 4.016497 3.119123 14.407567 0.084980 H 4.555999 1.383379 14.302570 0.124666 H 10.002165 13.191495 15.157312 0.101309 H 10.712700 12.594915 12.855579 0.078659 H 9.610427 11.970777 13.775944 0.093920 H 8.269247 12.615364 12.837533 0.408543 C 18.834924 9.784297 8.560543 0.060571 C 19.729007 10.441234 5.983193 0.067125 C 18.029968 8.398917 6.357245 0.074974 C 18.087499 12.164259 7.297297 -0.003215 C 16.263759 10.029183 7.628694 0.012318 C 17.165387 10.740723 5.210480 0.061676 C 7.805801 7.520641 12.591446 0.019347 C 7.279650 7.233497 13.674228 -0.221870 C 6.023708 6.604537 13.782507 -0.037968 C 17.728827 6.823066 13.516733 -0.011351 C 16.503848 7.189589 13.072136 -0.215844 C 16.046074 7.699793 11.667800 0.018410 C 2.482075 0.817602 6.347401 0.061391 C 1.573372 1.721847 6.129204 -0.184199 C 14.643489 1.827730 5.121889 -0.010613 C 7.027991 2.741092 16.048147 0.060608 C 3.400627 0.700844 2.219704 0.067139 C 6.004935 1.225608 1.845652 0.074989 C 2.664338 2.963860 0.905600 -0.003197 C 5.409511 3.554284 0.574203 0.012328 C 4.355046 3.098954 2.992417 0.061701 C 14.259690 11.370588 12.017243 0.019345 C 14.762328 11.697149 10.934461 -0.221866 C 15.912459 12.503486 10.826183 -0.037969 C 10.159184 2.307537 11.091957 -0.011355 C 10.418642 3.559573 11.536554 -0.215839 C 10.187178 4.204778 12.940890 0.018414 C 20.062662 11.304973 1.855495 0.061391 C 13.048155 0.216370 2.073692 -0.184200 C 13.396050 1.083593 3.081008 -0.010612 C 4.438651 4.099119 7.845250 0.060578 C 3.544568 3.442182 10.422600 0.067153 C 5.243607 5.484499 10.048548 0.074972 C 5.186076 1.719157 9.108496 -0.003202 C 7.009816 3.854233 8.777099 0.012318 C 6.108188 3.142693 11.195313 0.061680 C 15.467774 6.362775 3.814347 0.019346 C 15.993925 6.649919 2.731565 -0.221867 C 17.249867 7.278879 2.623286 -0.037965 C 5.544748 7.060350 2.889060 -0.011353 C 6.769727 6.693827 3.333657 -0.215835 C 7.227501 6.183623 4.737993 0.018418 C 20.791500 13.065814 10.058392 0.061394 C 7.701703 12.161569 10.276589 -0.184202 C 8.630086 12.055686 11.283904 -0.010613 C 16.245584 11.142324 0.357646 0.060646 C 19.872948 13.182572 14.186089 0.067216 C 17.268640 12.657808 14.560141 0.075021 C 20.609237 10.919556 15.500193 -0.003160 C 17.864064 10.329132 15.831590 0.012387 C 18.918529 10.784462 13.413376 0.061743 C 9.013885 2.512828 4.388550 0.019348 C 8.511247 2.186267 5.471332 -0.221871 C 7.361116 1.379930 5.579610 -0.037967 C 13.114391 11.575879 5.313836 -0.011352 C 12.854933 10.323843 4.869239 -0.215842 C 13.086397 9.678638 3.464903 0.018414 C 3.210913 2.578443 14.550298 0.061393 C 3.574875 1.349244 14.332101 -0.184202 C 9.877525 12.799823 13.324785 -0.010612 N 19.231811 9.424824 9.569499 -0.417221 N 6.697675 10.595642 5.381100 -0.451599 N 18.052210 7.318264 6.017645 -0.370086 N 11.485796 0.967844 7.495807 -0.473322 N 15.234749 9.797801 8.043760 -0.447561 N 16.606043 11.078441 4.270428 -0.431538 N 7.175133 8.492206 11.516867 -0.610085 N 18.918352 7.290489 13.200101 -0.280468 N 17.062173 8.429517 11.014849 -0.560436 N 9.250151 11.946253 5.748590 -0.578661 N 7.155748 2.221074 15.039190 -0.417241 N 9.455812 12.240957 2.821796 -0.451605 N 6.945275 0.692629 2.185252 -0.370074 N 15.652883 3.453642 0.707090 -0.473316 N 6.101984 4.349821 0.159136 -0.447550 N 4.323614 3.751587 3.932469 -0.431571 N 13.704398 12.387117 13.091823 -0.610071 N 9.182750 1.482898 11.408588 -0.280454 N 9.062328 3.657359 13.593840 -0.560420 N 7.054703 10.636600 2.454307 -0.578660 N 4.041764 4.458592 6.836294 -0.417204 N 16.575900 3.287774 11.024693 -0.451647 N 5.221365 6.565152 10.388148 -0.370052 N 11.787779 12.915572 8.909986 -0.473280 N 8.038826 4.085615 8.362033 -0.447518 N 6.667532 2.804975 12.135365 -0.431559 N 16.098442 5.391210 4.888926 -0.610024 N 4.355223 6.592927 3.205692 -0.280411 N 6.211402 5.453899 5.390944 -0.560366 N 14.023424 1.937163 10.657203 -0.578671 N 16.117827 11.662342 1.366603 -0.417276 N 13.817763 1.642459 13.583997 -0.451697 N 16.328300 13.190787 14.220541 -0.370122 N 7.620692 10.429774 15.698703 -0.473335 N 17.171591 9.533595 16.246657 -0.447585 N 18.949961 10.131829 12.473324 -0.431605 N 9.569177 1.496299 3.313970 -0.610062 N 14.090825 12.400518 4.997205 -0.280447 N 14.211247 10.226057 2.811953 -0.560403 N 16.218872 3.246816 13.951486 -0.578672 N 14.360714 0.884116 4.101448 -0.445903 N 8.912861 12.999300 12.304345 -0.445921 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 Fe 18.033871 10.266757 6.864184 0.045756 164.472038 0.22610276E+04 0.76095366E+05 24.086530 15.866761 0.958999 2.013593 0.991417 69.182952 199.838470 0.435865 0.417544 -1.121881 -0.015461 0.005051 0.012323 0.020406 -0.005722 -0.020536 0.008358 -0.027879 -0.081066 -0.038520 0.006874 0.031646 30.411696 25.790621 -1.092275 1.506488 29.439247 -2.517582 36.005221 0.734289 2 Fe 4.359498 2.109565 1.338713 0.045550 164.481758 0.22611980E+04 0.76102686E+05 24.087549 15.867445 0.958973 2.013563 0.991418 69.185955 199.850524 0.435851 0.417548 -1.121876 0.002907 0.016006 -0.012328 0.020411 -0.014789 -0.002397 -0.022017 0.005725 -0.081010 -0.038487 0.006860 0.031628 30.412953 27.703556 -2.124578 -1.499699 27.528515 2.521820 36.006789 0.734218 3 Fe 5.239704 3.616659 9.541609 0.046210 164.446296 0.22605713E+04 0.76076242E+05 24.084500 15.865372 0.958851 2.013599 0.991415 69.174653 199.810148 0.435875 0.417555 -1.121873 0.015459 -0.005045 -0.012329 0.020407 -0.005721 -0.020478 0.008367 -0.027872 -0.081070 -0.038474 0.006835 0.031639 30.409284 25.788700 -1.092151 1.506331 29.436840 -2.517365 36.002313 0.734843 4 Fe 18.914077 11.773851 15.067080 0.045837 164.466296 0.22609293E+04 0.76091555E+05 24.086472 15.866730 0.958794 2.013537 0.991418 69.181340 199.835929 0.435850 0.417560 -1.121865 -0.002907 -0.016002 0.012333 0.020411 -0.014784 -0.002396 -0.022027 0.005737 -0.081083 -0.038511 0.006875 0.031636 30.411684 27.702521 -2.124511 -1.499592 27.527387 2.521594 36.005143 0.734566 5 Ni 19.101673 8.368175 11.376269 0.712480 91.112792 0.17389394E+04 0.53504862E+05 15.891415 13.178873 1.282417 2.279950 0.993563 45.971219 117.381112 0.531489 0.374544 -1.180823 0.003515 0.031298 -0.045886 0.055655 -0.009410 0.010391 0.027072 0.020232 -0.036776 -0.039060 0.019084 0.019975 18.782702 13.275830 -0.721926 1.405749 22.576293 1.432735 20.495982 1.511072 6 Ni 8.147360 1.833584 13.232420 0.712763 91.110498 0.17388772E+04 0.53501707E+05 15.890315 13.177989 1.282983 2.280167 0.993564 45.967159 117.363917 0.531553 0.374508 -1.180869 -0.029206 0.011771 0.045897 0.055660 0.003301 0.028746 -0.003714 -0.026832 -0.036782 -0.039048 0.019073 0.019975 18.781387 19.872093 -4.283729 1.928483 15.977563 0.556207 20.494504 1.510988 7 Ni 4.171902 5.515241 5.029524 0.713007 91.107413 0.17388075E+04 0.53498463E+05 15.889358 13.177269 1.283375 2.280324 0.993564 45.963437 117.349161 0.531601 0.374482 -1.180902 -0.003516 -0.031300 0.045892 0.055661 -0.009403 0.010390 0.027037 0.020261 -0.036773 -0.039029 0.019055 0.019974 18.780174 13.274258 -0.721809 1.405550 22.572995 1.432382 20.493269 1.510874 8 Ni 15.126215 12.049832 3.173373 0.712717 91.111011 0.17388952E+04 0.53502514E+05 15.890493 13.178157 1.282907 2.280136 0.993564 45.967768 117.366568 0.531543 0.374513 -1.180862 0.029211 -0.011778 -0.045896 0.055663 0.003308 0.028737 -0.003707 -0.026841 -0.036764 -0.039039 0.019065 0.019974 18.781552 19.872127 -4.283682 1.928273 15.977678 0.556358 20.494851 1.510957 9 Ni 8.093570 11.390092 4.101448 0.438427 125.414672 0.27630990E+04 0.95609798E+05 18.397849 15.546325 0.806493 2.060412 0.998317 52.482749 142.881653 0.539647 0.328012 -1.218622 -0.003134 0.005248 -0.000003 0.006112 0.054514 0.010388 0.006195 0.058859 0.147488 -0.086532 0.029810 0.056722 21.700469 26.475357 8.714689 -4.048089 17.065014 -2.414820 21.561034 1.221082 10 Ni 15.180005 2.493324 12.304345 0.438605 125.401220 0.27626932E+04 0.95592017E+05 18.396479 15.545089 0.806611 2.060474 0.998317 52.479550 142.869009 0.539675 0.328008 -1.218628 0.003130 -0.005256 0.000004 0.006117 0.054518 0.010368 0.006185 0.058872 0.147471 -0.086536 0.029835 0.056700 21.698967 26.473547 8.714098 -4.048052 17.063796 -2.414772 21.559559 1.221133 11 H 7.535313 8.301228 10.703139 0.319341 0.671716 0.46129683E+01 0.39717188E+02 1.329647 1.310951 -1.032060 2.517924 0.999890 2.453940 6.569857 0.509195 1.397088 -0.689111 0.007913 -0.013203 -0.030127 0.033831 -0.004656 -0.010097 0.003168 -0.014588 0.035144 -0.017345 0.000663 0.016682 1.330814 1.142835 -0.022899 -0.093521 1.271283 0.060422 1.578323 0.000649 12 H 7.403864 9.348468 11.725220 0.287776 0.607620 0.39450174E+01 0.33258365E+02 1.308601 1.257150 -1.107748 2.446669 0.998878 2.842409 7.987379 0.483613 1.502300 -0.664614 -0.000379 0.020636 0.011436 0.023596 0.002459 0.000120 -0.000252 -0.023713 0.030008 -0.017111 0.007088 0.010023 1.349807 1.095315 0.142523 0.013607 1.829648 0.029195 1.124459 0.000572 13 H 7.964432 6.669988 12.132084 0.082126 1.139831 0.88647275E+01 0.88743530E+02 1.768993 1.709291 -0.715752 2.516897 0.999160 3.579515 9.918757 0.495036 1.235942 -0.719521 -0.010873 -0.034671 -0.001587 0.036371 -0.005843 0.001145 -0.003916 -0.023437 0.006331 -0.014152 0.000655 0.013497 1.800737 1.463279 -0.238390 -0.111226 2.260856 0.365148 1.678076 -0.000018 14 H 8.688457 7.888513 12.806362 0.079879 1.281973 0.10040300E+02 0.10207263E+03 1.811279 1.742819 -0.705526 2.515088 0.999686 3.421331 9.075426 0.531073 1.134460 -0.746750 0.020112 0.013403 0.027306 0.036465 0.003446 0.008229 -0.002753 0.007105 0.009422 -0.009815 -0.001003 0.010818 1.825734 2.250933 0.401708 0.053089 1.759701 -0.028016 1.466569 0.001093 15 H 7.217239 8.068064 14.184449 0.113208 0.965324 0.73355284E+01 0.71060945E+02 1.673270 1.625875 -0.869861 2.462528 0.996847 3.592579 10.266893 0.467878 1.351369 -0.693526 -0.006196 0.026074 0.002095 0.026882 0.001674 -0.008523 0.000046 -0.000798 -0.001248 -0.008981 0.000586 0.008395 1.698031 1.369374 -0.043235 -0.056631 2.068333 0.414304 1.656385 -0.000119 16 H 7.919401 6.663167 14.151637 0.145294 1.066141 0.79397812E+01 0.78793723E+02 1.818213 1.712836 -1.247799 2.298806 0.993513 3.676784 10.787323 0.445419 1.385653 -0.686205 0.015123 -0.015797 0.007821 0.023225 -0.000705 -0.004581 -0.005069 0.003634 -0.018700 -0.010089 0.003234 0.006855 1.880773 1.852308 -0.473148 0.326734 1.949933 -0.426953 1.840080 -0.000073 17 H 5.830792 6.466074 14.732402 0.100984 1.009498 0.77795130E+01 0.76233231E+02 1.699797 1.657377 -0.892957 2.448097 0.997076 3.614459 10.281077 0.472055 1.324102 -0.699301 -0.001465 0.002530 0.038646 0.038757 -0.006095 0.000651 -0.000003 0.002978 0.023804 -0.010250 0.002260 0.007990 1.720969 1.494303 0.009682 -0.095652 1.423827 -0.215190 2.244778 0.002255 18 H 6.088755 5.719769 13.365800 0.082503 1.009785 0.78665692E+01 0.77149299E+02 1.679586 1.648696 -0.860664 2.448581 0.997194 3.714106 10.501199 0.481984 1.295767 -0.704476 0.007000 -0.022722 -0.019207 0.030565 -0.006428 0.005338 0.002775 0.000774 -0.014341 -0.010218 0.001046 0.009172 1.699260 1.483688 -0.094543 -0.032320 2.155155 0.302627 1.458937 0.000024 19 H 18.914599 8.014748 13.767741 0.255231 0.585934 0.41192030E+01 0.35285257E+02 1.305232 1.307898 -1.157556 2.422154 0.998193 2.983381 8.594047 0.459156 1.557276 -0.655285 -0.006083 0.022723 0.039242 0.045753 -0.002971 0.003758 0.012513 0.011421 -0.006678 -0.016922 0.007426 0.009496 1.314344 1.236647 0.040193 0.026863 1.549733 0.132593 1.156653 -0.001189 20 H 17.674886 6.911136 14.491237 0.089949 1.233335 0.10279598E+02 0.10796566E+03 1.939239 1.899840 -1.201526 2.294017 0.993613 3.931588 11.565659 0.442902 1.316708 -0.700504 -0.000241 0.019145 0.030711 0.036191 0.007276 0.002244 0.003552 0.016042 -0.000165 -0.011382 -0.000454 0.011836 1.947213 1.701431 -0.001930 0.039486 1.598248 0.054154 2.541960 0.002827 21 H 17.783519 5.860307 13.341191 0.058944 1.067714 0.81696771E+01 0.80801649E+02 1.740080 1.673438 -0.805194 2.463776 0.997115 3.799947 10.754043 0.481776 1.285422 -0.706599 0.002838 -0.020466 -0.018956 0.028040 0.004416 -0.001396 0.001850 -0.001013 -0.024736 -0.008862 0.000282 0.008580 1.786757 1.523426 0.053070 0.033864 2.498123 0.130522 1.338721 0.000050 22 H 16.210496 7.876371 13.698837 0.095379 1.259864 0.10324898E+02 0.10713009E+03 1.880901 1.839813 -0.829731 2.463171 0.998701 3.618255 10.130728 0.480162 1.229399 -0.722139 0.007450 0.018993 0.019967 0.028547 -0.000490 0.002524 0.001140 0.003026 0.003124 -0.002971 -0.000610 0.003582 1.888516 1.701587 -0.331958 -0.089587 2.138892 0.358104 1.825068 -0.000078 23 H 15.939327 6.406916 13.247678 0.100623 1.225798 0.93956518E+01 0.94704396E+02 1.805881 1.720590 -0.755761 2.494520 0.999278 3.479573 9.434603 0.514285 1.181569 -0.733284 -0.004312 -0.022340 0.001454 0.022799 0.002533 0.002656 -0.007433 -0.002867 -0.012249 -0.009875 0.001753 0.008122 1.851094 1.863953 0.470571 -0.007328 2.257889 -0.174198 1.431439 -0.000384 24 H 15.790343 6.935982 11.111644 0.084696 1.244707 0.97935348E+01 0.99196570E+02 1.796251 1.738596 -0.628408 2.555876 0.999925 3.391920 9.055159 0.522468 1.157415 -0.741146 0.001680 -0.027936 -0.022501 0.035910 0.005211 -0.006106 0.004412 -0.003310 0.012813 -0.011257 0.003332 0.007926 1.810802 1.502763 0.243494 0.150961 2.209601 0.368320 1.720040 0.000015 25 H 15.257979 8.271818 11.776078 0.078706 1.250773 0.95485842E+01 0.96114805E+02 1.791999 1.705110 -0.664337 2.532623 0.999714 3.463465 9.220466 0.532915 1.141819 -0.743588 -0.020127 0.024546 0.003403 0.031925 -0.003576 -0.006273 -0.007233 0.000898 -0.018680 -0.013354 0.006613 0.006740 1.831765 2.096271 -0.565960 -0.054312 1.988515 -0.013648 1.410508 0.001415 26 H 16.829081 9.304226 11.106722 0.302301 0.523589 0.33789615E+01 0.27592201E+02 1.224233 1.196526 -1.055792 2.495173 0.999721 2.712448 7.670932 0.472075 1.588885 -0.650905 -0.009298 0.026297 0.007856 0.028978 -0.004084 -0.009472 -0.001482 -0.021338 0.005663 -0.017184 0.006689 0.010495 1.248458 1.067408 -0.110029 -0.022670 1.625918 0.039420 1.052048 -0.000082 27 H 16.969572 8.235658 10.132218 0.320667 0.599363 0.40873571E+01 0.34876583E+02 1.328212 1.308814 -1.125624 2.477463 0.999558 2.669233 7.625484 0.456741 1.571609 -0.655061 -0.003114 -0.015261 -0.029031 0.032945 0.006558 -0.002378 0.006895 -0.017674 0.030925 -0.016918 0.002188 0.014730 1.336184 1.111317 -0.004328 -0.062663 1.214501 0.066092 1.682734 -0.000066 28 H 9.109861 11.316440 6.390056 0.310231 0.662646 0.45252984E+01 0.38786782E+02 1.320813 1.300111 -1.000587 2.529793 0.999926 2.454601 6.562813 0.510182 1.400699 -0.688474 -0.008123 -0.015341 0.028145 0.033067 -0.007448 -0.009301 -0.010187 -0.011018 0.005734 -0.018664 0.005137 0.013527 1.322095 1.200630 0.120880 -0.109271 1.442864 -0.206550 1.322791 -0.000178 29 H 10.120908 11.867788 5.494300 0.305169 0.561523 0.35491398E+01 0.29282780E+02 1.272128 1.216336 -1.109291 2.464956 0.999680 2.736576 7.729732 0.474899 1.563203 -0.654841 0.024368 0.005997 -0.006801 0.026000 -0.002830 -0.006853 -0.005285 -0.003068 -0.023656 -0.013229 0.005816 0.007413 1.309150 1.724154 -0.119916 -0.248756 1.077614 0.064250 1.125684 -0.000117 30 H 9.085598 12.943683 7.307140 0.070114 1.074220 0.80049242E+01 0.78445788E+02 1.723681 1.638972 -0.757843 2.492285 0.998582 3.637374 10.109518 0.496680 1.258395 -0.713298 -0.012428 -0.008784 0.026797 0.030817 -0.002184 -0.004301 0.004562 -0.019849 0.007248 -0.012417 0.000613 0.011804 1.779710 1.402430 -0.023230 -0.055266 1.383896 -0.195270 2.552804 0.001124 31 H 3.340565 1.269594 6.204671 0.084979 1.019829 0.77342089E+01 0.75462473E+02 1.693525 1.635809 -0.856502 2.462600 0.997823 3.610773 10.153085 0.483850 1.297420 -0.704883 0.026292 0.021559 -0.014554 0.036985 0.003125 -0.001640 0.005406 -0.003962 -0.026029 -0.010913 0.001886 0.009027 1.731634 2.266755 0.319517 -0.098655 1.582938 -0.024219 1.345209 0.000483 32 H 2.069531 2.568957 6.099674 0.124665 1.010148 0.74952013E+01 0.72700701E+02 1.693441 1.617070 -1.040046 2.384823 0.996226 3.560774 10.046928 0.482664 1.308294 -0.702041 0.024986 0.016908 -0.005506 0.030668 0.000378 0.003180 -0.004222 -0.000908 -0.008770 -0.006539 0.001649 0.004891 1.744490 1.688906 0.458913 0.091266 2.161613 -0.065438 1.382952 0.000008 33 H 15.047351 1.751326 6.954416 0.101307 1.009785 0.74889204E+01 0.71518814E+02 1.602674 1.546964 -0.586421 2.580523 0.999993 3.312658 8.821111 0.535220 1.198319 -0.728717 -0.008390 -0.008980 0.020916 0.024259 -0.003726 0.002174 -0.000497 0.004113 0.020867 -0.007766 0.000123 0.007643 1.639880 1.567715 -0.015311 -0.332004 1.235356 -0.057047 2.116569 -0.000043 34 H 14.859965 2.659981 4.652683 0.078661 1.070062 0.81351798E+01 0.79815972E+02 1.702487 1.640673 -0.667490 2.536523 0.999463 3.560453 9.809461 0.503124 1.240818 -0.717861 0.019017 0.028952 -0.009169 0.035832 0.004402 -0.001529 0.002198 -0.013821 0.003944 -0.009267 0.001289 0.007978 1.743231 1.456654 0.363927 -0.017790 2.169202 -0.294241 1.603838 0.000376 35 H 13.787085 1.986571 5.573048 0.093917 1.274797 0.10435451E+02 0.10835781E+03 1.877502 1.833268 -0.979875 2.396611 0.996839 3.642296 10.138113 0.488411 1.207736 -0.726748 -0.024093 0.003713 0.030074 0.038713 0.000079 0.000234 0.011593 -0.008058 -0.001106 -0.009898 -0.003844 0.013742 1.892720 2.357398 -0.006038 -0.296268 1.474231 0.096614 1.846530 0.000128 36 H 13.717100 0.500180 4.634637 0.408537 0.417559 0.26448207E+01 0.20735874E+02 1.137403 1.127434 -1.508303 2.340677 0.996779 2.572913 7.624465 0.433474 1.802259 -0.617898 -0.032083 0.002629 0.017620 0.036698 0.010715 -0.001941 0.001862 0.020070 0.021658 -0.018529 0.007182 0.011347 1.150044 1.149282 0.172749 -0.035571 1.112372 -0.076329 1.188479 -0.002084 37 H 13.701329 11.979450 13.905550 0.319344 0.671707 0.46128852E+01 0.39716285E+02 1.329634 1.310938 -1.032074 2.517920 0.999890 2.453918 6.569777 0.509198 1.397086 -0.689112 0.007858 -0.013237 0.030126 0.033831 -0.008652 -0.002009 -0.010390 0.000218 0.035141 -0.017344 0.000663 0.016681 1.330800 1.223134 -0.066259 0.008738 1.190962 -0.110997 1.578306 0.000649 38 H 12.842273 12.592649 12.883469 0.287773 0.607629 0.39450896E+01 0.33259137E+02 1.308614 1.257162 -1.107764 2.446660 0.998878 2.842439 7.987492 0.483610 1.502301 -0.664613 -0.017980 0.010136 -0.011435 0.023596 -0.008564 -0.000165 0.000224 0.017120 0.030007 -0.017110 0.007088 0.010022 1.349822 1.783087 -0.228805 0.032155 1.141909 -0.001896 1.124470 0.000572 39 H 14.932848 10.826866 12.476606 0.082131 1.139828 0.88647040E+01 0.88743292E+02 1.768993 1.709293 -0.715776 2.516887 0.999160 3.579511 9.918766 0.495034 1.235947 -0.719520 0.035674 -0.006903 0.001588 0.036370 -0.013002 -0.002902 0.002868 0.003088 0.006332 -0.014152 0.000655 0.013497 1.800738 1.881517 -0.464202 0.268465 1.842619 -0.271350 1.678078 -0.000018 40 H 13.516645 10.768678 11.802327 0.079880 1.281968 0.10040258E+02 0.10207214E+03 1.811279 1.742819 -0.705511 2.515096 0.999686 3.421324 9.075419 0.531071 1.134465 -0.746748 -0.021348 -0.011331 -0.027305 0.036465 0.004861 0.001486 0.008549 0.001865 0.009423 -0.009816 -0.001003 0.010819 1.825734 2.206443 0.425727 0.000569 1.804190 0.060025 1.466569 0.001093 41 H 14.057613 12.148561 10.424241 0.113200 0.965340 0.73356809E+01 0.71062747E+02 1.673284 1.625887 -0.869843 2.462532 0.996847 3.592616 10.267001 0.467878 1.351362 -0.693528 -0.019999 0.017840 -0.002095 0.026881 0.000585 -0.004009 -0.007522 0.003237 -0.001247 -0.008981 0.000586 0.008395 1.698045 1.874439 -0.315921 0.337661 1.563298 -0.246667 1.656399 -0.000118 42 H 14.960244 10.863250 10.457052 0.145294 1.066139 0.79397677E+01 0.78793559E+02 1.818212 1.712835 -1.247803 2.298804 0.993513 3.676782 10.787317 0.445419 1.385654 -0.686205 0.006715 -0.020812 -0.007822 0.023225 0.001133 -0.006637 -0.001623 -0.003172 -0.018699 -0.010089 0.003233 0.006856 1.880773 1.532299 -0.300372 -0.220464 2.269941 0.490346 1.840078 -0.000073 43 H 16.125949 12.607458 9.876287 0.100987 1.009482 0.77793657E+01 0.76231433E+02 1.699781 1.657363 -0.892947 2.448105 0.997076 3.614426 10.280962 0.472056 1.324105 -0.699301 -0.001529 0.002490 -0.038647 0.038757 -0.002098 0.000306 0.000575 -0.011825 0.023805 -0.010250 0.002260 0.007990 1.720952 1.447817 0.034773 -0.234793 1.470289 0.018067 2.244750 0.002253 44 H 16.660096 12.025905 11.242890 0.082509 1.009779 0.78665132E+01 0.77148692E+02 1.679585 1.648695 -0.860695 2.448570 0.997194 3.714103 10.501222 0.481981 1.295775 -0.704474 0.016667 -0.016954 0.019208 0.030564 -0.003203 0.004978 0.003379 -0.011174 -0.014338 -0.010218 0.001046 0.009172 1.699259 1.924550 -0.332570 0.250936 1.714292 -0.172213 1.458936 0.000024 45 H 8.547231 1.830288 10.840948 0.255221 0.585951 0.41193616E+01 0.35286928E+02 1.305253 1.307918 -1.157548 2.422150 0.998193 2.983440 8.594234 0.459155 1.557265 -0.655286 -0.017106 0.016148 -0.039244 0.045754 0.003144 0.012797 -0.002638 -0.011233 -0.006680 -0.016923 0.007426 0.009497 1.314366 1.512699 -0.108839 0.129440 1.273729 -0.039357 1.156670 -0.001188 46 H 10.107314 2.396843 10.117453 0.089952 1.233323 0.10279484E+02 0.10796426E+03 1.939233 1.899835 -1.201519 2.294022 0.993613 3.931576 11.565642 0.442900 1.316715 -0.700502 -0.016729 0.009306 -0.030711 0.036189 0.010698 0.004190 0.000288 0.003366 -0.000166 -0.011382 -0.000455 0.011836 1.947207 1.619921 0.042077 0.066410 1.679751 0.009018 2.541948 0.002826 47 H 10.980368 1.802014 11.267499 0.058949 1.067700 0.81695577E+01 0.80800233E+02 1.740072 1.673431 -0.805212 2.463771 0.997115 3.799926 10.753994 0.481774 1.285429 -0.706597 0.016660 -0.012221 0.018957 0.028040 0.001999 0.000965 -0.002108 0.007939 -0.024731 -0.008861 0.000282 0.008579 1.786748 2.322482 -0.378354 0.130938 1.699046 -0.032211 1.338716 0.000050 48 H 9.953685 4.143988 10.909852 0.095374 1.259878 0.10325051E+02 0.10713206E+03 1.880914 1.839826 -0.829716 2.463175 0.998701 3.618281 10.130817 0.480160 1.229398 -0.722139 -0.020252 0.002469 -0.019967 0.028547 0.000996 0.002202 0.001680 -0.002480 0.003122 -0.002971 -0.000611 0.003581 1.888530 1.762650 -0.364923 0.272550 2.077857 -0.248966 1.825082 -0.000077 49 H 11.375543 3.684476 11.361012 0.100623 1.225791 0.93955768E+01 0.94703439E+02 1.805873 1.720582 -0.755763 2.494520 0.999278 3.479563 9.434562 0.514287 1.181568 -0.733284 0.021707 -0.006819 -0.001454 0.022799 0.000191 -0.005279 0.005869 0.005807 -0.012249 -0.009875 0.001753 0.008122 1.851086 2.562405 0.093461 -0.156764 1.559419 0.076311 1.431434 -0.000384 50 H 10.980779 4.066927 13.497046 0.084699 1.244705 0.97935199E+01 0.99196440E+02 1.796253 1.738598 -0.628421 2.555871 0.999925 3.391919 9.055175 0.522466 1.157419 -0.741145 0.023783 -0.014751 0.022500 0.035909 0.001475 0.000981 -0.007469 0.010528 0.012811 -0.011257 0.003331 0.007926 1.810804 2.253649 -0.161917 0.395819 1.458720 -0.042148 1.720042 0.000014 51 H 10.058247 5.170015 12.832611 0.078707 1.250767 0.95485376E+01 0.96114290E+02 1.792000 1.705111 -0.664327 2.532630 0.999714 3.463458 9.220467 0.532912 1.141825 -0.743586 -0.012037 0.029373 -0.003403 0.031925 -0.001586 -0.009346 -0.002084 -0.006472 -0.018680 -0.013354 0.006614 0.006740 1.831765 1.539639 -0.265427 -0.037813 2.545147 -0.041308 1.410509 0.001414 52 H 8.403379 4.278031 13.501968 0.302296 0.523596 0.33790274E+01 0.27592888E+02 1.224247 1.196540 -1.055787 2.495173 0.999721 2.712482 7.671062 0.472071 1.588890 -0.650905 -0.018723 0.020678 -0.007856 0.028980 -0.011161 -0.005803 -0.007631 0.004877 0.005663 -0.017184 0.006688 0.010496 1.248473 1.407879 -0.293850 0.023917 1.285480 -0.038677 1.052060 -0.000081 53 H 9.276906 3.646742 14.476472 0.320667 0.599372 0.40874431E+01 0.34877541E+02 1.328231 1.308832 -1.125649 2.477451 0.999557 2.669268 7.625638 0.456735 1.571619 -0.655059 0.014909 -0.004510 0.029031 0.032946 -0.003792 0.004937 -0.005368 0.020662 0.030923 -0.016918 0.002188 0.014730 1.336203 1.187608 -0.045511 0.028386 1.138240 -0.086541 1.682760 -0.000067 54 H 7.675550 10.460829 1.812840 0.310229 0.662649 0.45253253E+01 0.38787045E+02 1.320814 1.300111 -1.000578 2.529795 0.999926 2.454606 6.562815 0.510184 1.400692 -0.688475 0.017357 -0.000142 -0.028145 0.033068 -0.008692 -0.013383 -0.003344 -0.006412 0.005735 -0.018664 0.005136 0.013527 1.322096 1.489258 -0.034953 -0.233665 1.154237 0.001978 1.322791 -0.000177 55 H 6.710060 9.833110 2.708596 0.305171 0.561520 0.35491128E+01 0.29282490E+02 1.272121 1.216330 -1.109296 2.464955 0.999680 2.736563 7.729677 0.474902 1.563199 -0.654842 -0.016854 -0.018593 0.006801 0.026000 -0.002836 -0.007906 -0.003519 -0.003050 -0.023653 -0.013228 0.005815 0.007413 1.309143 1.123277 0.204501 -0.061645 1.678475 -0.249411 1.125678 -0.000118 56 H 6.255205 11.255265 0.895756 0.070116 1.074213 0.80048591E+01 0.78444968E+02 1.723671 1.638964 -0.757837 2.492289 0.998582 3.637355 10.109444 0.496682 1.258393 -0.713298 0.013631 0.006761 -0.026797 0.030816 -0.009496 0.001971 -0.005951 0.007236 0.007247 -0.012416 0.000612 0.011804 1.779700 1.368651 -0.004995 -0.198080 1.417663 0.044141 2.552786 0.001124 57 H 19.257078 10.764293 1.998226 0.084983 1.019814 0.77340691E+01 0.75460790E+02 1.693512 1.635796 -0.856507 2.462601 0.997823 3.610742 10.152986 0.483850 1.297423 -0.704882 -0.031462 -0.012893 0.014552 0.036984 0.000058 0.003978 -0.004011 0.007399 -0.026028 -0.010912 0.001886 0.009027 1.731620 2.004413 0.461144 -0.068181 1.845248 -0.075304 1.345200 0.000483 58 H 12.067031 0.182235 2.103223 0.124667 1.010136 0.74950887E+01 0.72699331E+02 1.693427 1.617058 -1.040037 2.384828 0.996226 3.560751 10.046842 0.482666 1.308295 -0.702041 -0.026749 -0.013955 0.005505 0.030668 -0.000171 -0.002204 0.004805 0.001131 -0.008769 -0.006539 0.001649 0.004890 1.744476 2.438591 0.054135 -0.014223 1.411894 0.111396 1.382943 0.000007 59 H 13.271410 0.691921 1.248481 0.101305 1.009796 0.74890227E+01 0.71520064E+02 1.602687 1.546976 -0.586418 2.580523 0.999993 3.312683 8.821206 0.535217 1.198322 -0.728716 0.011886 0.003115 -0.020917 0.024259 -0.000325 0.000596 0.002149 -0.008487 0.020869 -0.007767 0.000123 0.007644 1.639894 1.297580 0.130545 -0.207931 1.505512 -0.265044 2.116590 -0.000042 60 H 12.560875 1.288501 3.550214 0.078660 1.070068 0.81352319E+01 0.79816608E+02 1.702493 1.640677 -0.667492 2.536521 0.999463 3.560464 9.809498 0.503124 1.240817 -0.717861 -0.034511 -0.002980 0.009169 0.035832 -0.003363 0.001208 -0.002390 0.014942 0.003944 -0.009267 0.001289 0.007978 1.743237 2.312660 -0.098236 -0.267368 1.313208 0.124136 1.603843 0.000376 61 H 13.663148 1.912639 2.629849 0.093915 1.274824 0.10435742E+02 0.10836166E+03 1.877533 1.833297 -0.979891 2.396601 0.996839 3.642342 10.138302 0.488405 1.207741 -0.726747 0.008178 0.022965 -0.030074 0.038713 -0.003325 0.010313 -0.005302 0.004551 -0.001106 -0.009898 -0.003844 0.013742 1.892751 1.668548 0.365903 -0.055740 2.163146 -0.306606 1.846561 0.000128 62 H 15.004328 1.268052 3.568260 0.408535 0.417564 0.26448626E+01 0.20736272E+02 1.137409 1.127440 -1.508306 2.340672 0.996778 2.572930 7.624514 0.433475 1.802250 -0.617899 0.012929 0.029481 -0.017620 0.036698 0.014269 0.000716 -0.002592 0.006907 0.021657 -0.018529 0.007182 0.011347 1.150051 1.265146 0.110198 -0.084064 0.996521 0.004963 1.188485 -0.002083 63 H 15.738262 5.582188 5.702654 0.319336 0.671730 0.46130891E+01 0.39718442E+02 1.329660 1.310963 -1.032059 2.517921 0.999890 2.453960 6.569903 0.509197 1.397077 -0.689114 -0.007917 0.013204 0.030126 0.033832 -0.004655 -0.010098 0.003169 -0.014587 0.035141 -0.017345 0.000663 0.016682 1.330827 1.142845 -0.022900 -0.093522 1.271294 0.060424 1.578341 0.000648 64 H 15.869711 4.534948 4.680573 0.287769 0.607642 0.39451932E+01 0.33260200E+02 1.308627 1.257174 -1.107793 2.446643 0.998878 2.842470 7.987579 0.483611 1.502290 -0.664615 0.000375 -0.020637 -0.011436 0.023597 0.002459 0.000119 -0.000252 -0.023712 0.030007 -0.017110 0.007088 0.010023 1.349836 1.095335 0.142528 0.013608 1.829694 0.029196 1.124479 0.000572 65 H 15.309143 7.213428 4.273709 0.082129 1.139833 0.88647526E+01 0.88743897E+02 1.768998 1.709297 -0.715784 2.516883 0.999160 3.579522 9.918802 0.495033 1.235946 -0.719520 0.010875 0.034670 0.001588 0.036370 -0.005842 0.001145 -0.003916 -0.023437 0.006334 -0.014153 0.000656 0.013497 1.800742 1.463284 -0.238392 -0.111226 2.260862 0.365148 1.678081 -0.000018 66 H 14.585118 5.994903 3.599431 0.079880 1.281963 0.10040220E+02 0.10207167E+03 1.811275 1.742816 -0.705508 2.515098 0.999686 3.421321 9.075409 0.531071 1.134465 -0.746748 -0.020111 -0.013402 -0.027305 0.036465 0.003446 0.008229 -0.002754 0.007105 0.009424 -0.009816 -0.001003 0.010819 1.825730 2.250926 0.401705 0.053088 1.759697 -0.028017 1.466567 0.001091 67 H 16.056336 5.815352 2.221344 0.113203 0.965332 0.73356111E+01 0.71061917E+02 1.673277 1.625882 -0.869853 2.462529 0.996847 3.592597 10.266943 0.467878 1.351365 -0.693527 0.006197 -0.026075 -0.002095 0.026883 0.001674 -0.008524 0.000046 -0.000798 -0.001248 -0.008982 0.000586 0.008395 1.698038 1.369380 -0.043235 -0.056631 2.068342 0.414307 1.656392 -0.000119 68 H 15.354174 7.220249 2.254156 0.145292 1.066138 0.79397618E+01 0.78793550E+02 1.818217 1.712839 -1.247786 2.298811 0.993513 3.676798 10.787396 0.445416 1.385661 -0.686203 -0.015123 0.015797 -0.007821 0.023226 -0.000705 -0.004581 -0.005070 0.003633 -0.018699 -0.010089 0.003234 0.006855 1.880778 1.852312 -0.473150 0.326736 1.949937 -0.426955 1.840084 -0.000073 69 H 17.442783 7.417342 1.673391 0.100985 1.009499 0.77795328E+01 0.76233506E+02 1.699801 1.657381 -0.892965 2.448094 0.997075 3.614469 10.281125 0.472053 1.324105 -0.699300 0.001466 -0.002530 -0.038646 0.038756 -0.006095 0.000651 -0.000004 0.002978 0.023802 -0.010250 0.002261 0.007989 1.720973 1.494307 0.009682 -0.095652 1.423831 -0.215191 2.244780 0.002252 70 H 17.184820 8.163647 3.039993 0.082508 1.009778 0.78665122E+01 0.77148672E+02 1.679585 1.648695 -0.860693 2.448571 0.997194 3.714101 10.501212 0.481981 1.295775 -0.704474 -0.007000 0.022721 0.019209 0.030565 -0.006428 0.005339 0.002776 0.000774 -0.014339 -0.010218 0.001047 0.009172 1.699258 1.483688 -0.094542 -0.032320 2.155151 0.302625 1.458936 0.000024 71 H 4.358976 5.868668 2.638052 0.255220 0.585953 0.41193747E+01 0.35287071E+02 1.305256 1.307920 -1.157553 2.422148 0.998193 2.983442 8.594245 0.459155 1.557265 -0.655286 0.006083 -0.022723 -0.039245 0.045755 -0.002972 0.003758 0.012514 0.011420 -0.006679 -0.016923 0.007426 0.009497 1.314368 1.236667 0.040194 0.026865 1.549766 0.132599 1.156672 -0.001189 72 H 5.598689 6.972280 1.914556 0.089956 1.233310 0.10279354E+02 0.10796256E+03 1.939221 1.899824 -1.201524 2.294022 0.993613 3.931552 11.565554 0.442901 1.316716 -0.700502 0.000241 -0.019144 -0.030711 0.036190 0.007275 0.002244 0.003551 0.016042 -0.000166 -0.011382 -0.000454 0.011836 1.947194 1.701418 -0.001929 0.039487 1.598235 0.054151 2.541929 0.002822 73 H 5.490056 8.023109 3.064602 0.058947 1.067707 0.81696272E+01 0.80801089E+02 1.740078 1.673437 -0.805216 2.463768 0.997115 3.799942 10.754049 0.481774 1.285428 -0.706597 -0.002840 0.020465 0.018957 0.028041 0.004415 -0.001397 0.001851 -0.001012 -0.024732 -0.008861 0.000283 0.008579 1.786755 1.523427 0.053070 0.033864 2.498117 0.130520 1.338721 0.000050 74 H 7.063079 6.007045 2.706956 0.095375 1.259872 0.10324983E+02 0.10713119E+03 1.880908 1.839820 -0.829724 2.463172 0.998701 3.618274 10.130792 0.480161 1.229398 -0.722139 -0.007451 -0.018993 -0.019968 0.028548 -0.000490 0.002525 0.001140 0.003025 0.003124 -0.002971 -0.000611 0.003582 1.888524 1.701594 -0.331959 -0.089588 2.138900 0.358105 1.825077 -0.000077 75 H 7.334248 7.476500 3.158115 0.100619 1.225814 0.93958014E+01 0.94706288E+02 1.805896 1.720603 -0.755784 2.494507 0.999278 3.479606 9.434714 0.514283 1.181568 -0.733284 0.004311 0.022340 -0.001453 0.022799 0.002532 0.002656 -0.007433 -0.002867 -0.012249 -0.009875 0.001753 0.008122 1.851110 1.863970 0.470577 -0.007329 2.257909 -0.174201 1.431450 -0.000384 76 H 7.483232 6.947434 5.294149 0.084696 1.244720 0.97936795E+01 0.99198484E+02 1.796268 1.738613 -0.628421 2.555869 0.999925 3.391946 9.055273 0.522463 1.157421 -0.741144 -0.001682 0.027936 0.022499 0.035909 0.005210 -0.006107 0.004412 -0.003308 0.012811 -0.011257 0.003330 0.007926 1.810819 1.502778 0.243498 0.150963 2.209625 0.368322 1.720055 0.000015 77 H 8.015596 5.611598 4.629715 0.078707 1.250772 0.95485928E+01 0.96115037E+02 1.792008 1.705119 -0.664327 2.532629 0.999714 3.463470 9.220525 0.532909 1.141830 -0.743585 0.020127 -0.024546 -0.003404 0.031925 -0.003576 -0.006274 -0.007233 0.000898 -0.018683 -0.013354 0.006614 0.006740 1.831774 2.096281 -0.565962 -0.054313 1.988525 -0.013649 1.410515 0.001413 78 H 6.444494 4.579190 5.299071 0.302291 0.523610 0.33791404E+01 0.27594067E+02 1.224272 1.196562 -1.055790 2.495167 0.999721 2.712537 7.671276 0.472064 1.588896 -0.650903 0.009301 -0.026299 -0.007857 0.028981 -0.004084 -0.009472 -0.001482 -0.021339 0.005662 -0.017184 0.006688 0.010496 1.248499 1.067438 -0.110035 -0.022672 1.625980 0.039424 1.052078 -0.000083 79 H 6.304003 5.647758 6.273575 0.320655 0.599404 0.40877247E+01 0.34880551E+02 1.328278 1.308876 -1.125643 2.477445 0.999557 2.669359 7.625969 0.456728 1.571617 -0.655059 0.003115 0.015264 0.029032 0.032947 0.006557 -0.002378 0.006895 -0.017676 0.030923 -0.016918 0.002188 0.014731 1.336251 1.111365 -0.004329 -0.062669 1.214556 0.066097 1.682831 -0.000067 80 H 14.163714 2.566976 10.015737 0.310229 0.662644 0.45252754E+01 0.38786507E+02 1.320806 1.300104 -1.000574 2.529798 0.999926 2.454596 6.562777 0.510185 1.400691 -0.688475 0.008121 0.015341 -0.028147 0.033068 -0.007448 -0.009301 -0.010188 -0.011017 0.005732 -0.018663 0.005136 0.013527 1.322088 1.200625 0.120879 -0.109270 1.442856 -0.206548 1.322784 -0.000179 81 H 13.152667 2.015628 10.911493 0.305171 0.561522 0.35491281E+01 0.29282658E+02 1.272126 1.216334 -1.109298 2.464953 0.999680 2.736572 7.729717 0.474900 1.563202 -0.654841 -0.024368 -0.005997 0.006800 0.026000 -0.002831 -0.006853 -0.005285 -0.003069 -0.023651 -0.013228 0.005815 0.007413 1.309148 1.724149 -0.119916 -0.248754 1.077612 0.064250 1.125681 -0.000119 82 H 14.187977 0.939733 9.098653 0.070119 1.074201 0.80047528E+01 0.78443646E+02 1.723658 1.638952 -0.757835 2.492291 0.998582 3.637327 10.109340 0.496684 1.258391 -0.713299 0.012424 0.008782 -0.026797 0.030815 -0.002184 -0.004300 0.004562 -0.019849 0.007246 -0.012416 0.000612 0.011804 1.779685 1.402414 -0.023230 -0.055264 1.383880 -0.195266 2.552761 0.001123 83 H 19.933010 12.613822 10.201122 0.084984 1.019815 0.77340793E+01 0.75460910E+02 1.693512 1.635797 -0.856507 2.462601 0.997823 3.610743 10.152988 0.483851 1.297422 -0.704882 -0.026291 -0.021559 0.014549 0.036982 0.003125 -0.001639 0.005407 -0.003963 -0.026026 -0.010912 0.001885 0.009027 1.731621 2.266736 0.319513 -0.098653 1.582926 -0.024219 1.345200 0.000483 84 H 7.205544 11.314459 10.306119 0.124668 1.010134 0.74950710E+01 0.72699102E+02 1.693424 1.617055 -1.040047 2.384824 0.996226 3.560742 10.046806 0.482667 1.308293 -0.702041 -0.024987 -0.016907 0.005504 0.030668 0.000379 0.003180 -0.004222 -0.000908 -0.008767 -0.006539 0.001649 0.004890 1.744473 1.688890 0.458906 0.091264 2.161587 -0.065438 1.382940 0.000007 85 H 8.226224 12.132090 9.451377 0.101306 1.009795 0.74890190E+01 0.71520045E+02 1.602689 1.546978 -0.586420 2.580522 0.999993 3.312684 8.821220 0.535215 1.198325 -0.728716 0.008387 0.008979 -0.020918 0.024259 -0.003726 0.002174 -0.000498 0.004112 0.020870 -0.007766 0.000122 0.007644 1.639896 1.567729 -0.015311 -0.332007 1.235366 -0.057047 2.116593 -0.000043 86 H 8.413610 11.223435 11.753110 0.078662 1.070063 0.81351854E+01 0.79816057E+02 1.702489 1.640674 -0.667488 2.536523 0.999463 3.560458 9.809483 0.503124 1.240819 -0.717861 -0.019018 -0.028951 0.009169 0.035832 0.004402 -0.001529 0.002198 -0.013819 0.003945 -0.009267 0.001290 0.007977 1.743234 1.456657 0.363929 -0.017792 2.169204 -0.294243 1.603840 0.000375 87 H 9.486490 11.896845 10.832745 0.093913 1.274845 0.10435966E+02 0.10836464E+03 1.877558 1.833321 -0.979896 2.396597 0.996839 3.642380 10.138462 0.488400 1.207746 -0.726746 0.024093 -0.003715 -0.030074 0.038713 0.000078 0.000235 0.011593 -0.008058 -0.001107 -0.009898 -0.003844 0.013742 1.892778 2.357477 -0.006039 -0.296281 1.474270 0.096620 1.846586 0.000128 88 H 9.556475 13.383236 11.771156 0.408534 0.417569 0.26449081E+01 0.20736728E+02 1.137420 1.127451 -1.508320 2.340663 0.996778 2.572961 7.624637 0.433472 1.802253 -0.617899 0.032083 -0.002630 -0.017620 0.036698 0.010715 -0.001941 0.001861 0.020070 0.021658 -0.018529 0.007183 0.011347 1.150062 1.149298 0.172753 -0.035570 1.112389 -0.076330 1.188498 -0.002081 89 H 9.572246 1.903966 2.500243 0.319342 0.671707 0.46128878E+01 0.39716325E+02 1.329637 1.310941 -1.032068 2.517924 0.999890 2.453918 6.569785 0.509196 1.397091 -0.689111 -0.007857 0.013238 -0.030127 0.033832 -0.008652 -0.002009 -0.010390 0.000218 0.035143 -0.017345 0.000663 0.016682 1.330803 1.223136 -0.066259 0.008737 1.190964 -0.110997 1.578309 0.000648 90 H 10.431302 1.290767 3.522324 0.287776 0.607621 0.39450273E+01 0.33258460E+02 1.308601 1.257150 -1.107778 2.446656 0.998878 2.842409 7.987373 0.483613 1.502296 -0.664614 0.017980 -0.010136 0.011436 0.023596 -0.008564 -0.000165 0.000225 0.017119 0.030008 -0.017110 0.007087 0.010023 1.349808 1.783065 -0.228802 0.032155 1.141898 -0.001897 1.124459 0.000572 91 H 8.340727 3.056550 3.929187 0.082130 1.139819 0.88646147E+01 0.88742125E+02 1.768981 1.709281 -0.715763 2.516894 0.999160 3.579491 9.918677 0.495037 1.235943 -0.719521 -0.035674 0.006904 -0.001588 0.036371 -0.013003 -0.002902 0.002868 0.003088 0.006333 -0.014153 0.000656 0.013497 1.800725 1.881503 -0.464197 0.268461 1.842606 -0.271346 1.678066 -0.000017 92 H 9.756930 3.114738 4.603466 0.079882 1.281950 0.10040083E+02 0.10206993E+03 1.811263 1.742805 -0.705494 2.515107 0.999686 3.421296 9.075326 0.531073 1.134466 -0.746748 0.021349 0.011330 0.027305 0.036465 0.004861 0.001487 0.008549 0.001865 0.009422 -0.009815 -0.001003 0.010819 1.825718 2.206422 0.425721 0.000569 1.804174 0.060024 1.466557 0.001092 93 H 9.215962 1.734855 5.981552 0.113207 0.965319 0.73354828E+01 0.71060382E+02 1.673265 1.625870 -0.869857 2.462530 0.996847 3.592566 10.266842 0.467879 1.351369 -0.693527 0.020001 -0.017841 0.002094 0.026884 0.000585 -0.004008 -0.007522 0.003237 -0.001249 -0.008982 0.000586 0.008395 1.698025 1.874416 -0.315916 0.337654 1.563281 -0.246662 1.656378 -0.000119 94 H 8.313331 3.020166 5.948741 0.145293 1.066142 0.79397991E+01 0.78794012E+02 1.818221 1.712843 -1.247780 2.298813 0.993513 3.676802 10.787413 0.445416 1.385660 -0.686203 -0.006715 0.020813 0.007820 0.023226 0.001132 -0.006637 -0.001623 -0.003172 -0.018702 -0.010090 0.003235 0.006855 1.880783 1.532306 -0.300375 -0.220466 2.269954 0.490351 1.840088 -0.000074 95 H 7.147626 1.275958 6.529506 0.100980 1.009508 0.77796127E+01 0.76234437E+02 1.699807 1.657386 -0.892950 2.448098 0.997075 3.614482 10.281151 0.472055 1.324100 -0.699301 0.001531 -0.002493 0.038646 0.038757 -0.002099 0.000307 0.000574 -0.011826 0.023802 -0.010250 0.002261 0.007989 1.720979 1.447837 0.034774 -0.234799 1.470309 0.018068 2.244791 0.002253 96 H 6.613479 1.857511 5.162903 0.082508 1.009768 0.78664040E+01 0.77147289E+02 1.679570 1.648681 -0.860664 2.448586 0.997194 3.714066 10.501066 0.481985 1.295771 -0.704476 -0.016668 0.016954 -0.019209 0.030566 -0.003203 0.004979 0.003379 -0.011174 -0.014342 -0.010218 0.001046 0.009172 1.699243 1.924530 -0.332565 0.250934 1.714275 -0.172212 1.458925 0.000024 97 H 14.726344 12.053128 5.564845 0.255230 0.585931 0.41191809E+01 0.35285029E+02 1.305230 1.307896 -1.157561 2.422153 0.998193 2.983376 8.594035 0.459156 1.557280 -0.655284 0.017106 -0.016149 0.039244 0.045754 0.003144 0.012797 -0.002638 -0.011234 -0.006678 -0.016923 0.007426 0.009497 1.314343 1.512670 -0.108836 0.129436 1.273707 -0.039355 1.156651 -0.001190 98 H 13.166261 11.486573 6.288340 0.089950 1.233319 0.10279435E+02 0.10796357E+03 1.939227 1.899829 -1.201509 2.294027 0.993614 3.931561 11.565573 0.442901 1.316713 -0.700503 0.016733 -0.009309 0.030711 0.036191 0.010698 0.004192 0.000287 0.003365 -0.000167 -0.011382 -0.000454 0.011837 1.947201 1.619915 0.042077 0.066411 1.679745 0.009018 2.541941 0.002825 99 H 12.293207 12.081402 5.138294 0.058944 1.067710 0.81696439E+01 0.80801240E+02 1.740077 1.673435 -0.805195 2.463776 0.997115 3.799938 10.754013 0.481776 1.285423 -0.706598 -0.016660 0.012221 -0.018958 0.028041 0.001999 0.000964 -0.002108 0.007939 -0.024735 -0.008862 0.000283 0.008579 1.786753 2.322490 -0.378357 0.130938 1.699051 -0.032211 1.338719 0.000051 100 H 13.319890 9.739428 5.495941 0.095380 1.259843 0.10324684E+02 0.10712731E+03 1.880881 1.839795 -0.829710 2.463184 0.998702 3.618220 10.130601 0.480164 1.229400 -0.722139 0.020253 -0.002468 0.019967 0.028548 0.000996 0.002203 0.001680 -0.002479 0.003124 -0.002971 -0.000611 0.003582 1.888496 1.762621 -0.364914 0.272543 2.077817 -0.248958 1.825050 -0.000076 101 H 11.898032 10.198940 5.044781 0.100621 1.225805 0.93957237E+01 0.94705371E+02 1.805893 1.720601 -0.755766 2.494518 0.999278 3.479587 9.434676 0.514281 1.181575 -0.733282 -0.021707 0.006819 0.001453 0.022799 0.000191 -0.005279 0.005869 0.005807 -0.012250 -0.009875 0.001753 0.008122 1.851107 2.562438 0.093463 -0.156768 1.559436 0.076312 1.431449 -0.000384 102 H 12.292796 9.816489 2.908747 0.084696 1.244720 0.97936697E+01 0.99198338E+02 1.796267 1.738611 -0.628424 2.555869 0.999925 3.391939 9.055246 0.522464 1.157420 -0.741145 -0.023783 0.014750 -0.022500 0.035909 0.001475 0.000981 -0.007469 0.010527 0.012814 -0.011257 0.003331 0.007926 1.810819 2.253669 -0.161919 0.395823 1.458731 -0.042148 1.720055 0.000015 103 H 13.215328 8.713401 3.573182 0.078708 1.250764 0.95485129E+01 0.96114010E+02 1.792001 1.705111 -0.664333 2.532628 0.999714 3.463453 9.220462 0.532910 1.141829 -0.743586 0.012037 -0.029373 0.003403 0.031925 -0.001586 -0.009345 -0.002084 -0.006473 -0.018681 -0.013354 0.006614 0.006740 1.831766 1.539640 -0.265428 -0.037813 2.545149 -0.041309 1.410509 0.001414 104 H 14.870196 9.605385 2.903825 0.302301 0.523589 0.33789625E+01 0.27592234E+02 1.224237 1.196530 -1.055801 2.495170 0.999721 2.712455 7.670976 0.472071 1.588894 -0.650904 0.018723 -0.020677 0.007856 0.028980 -0.011160 -0.005804 -0.007630 0.004877 0.005663 -0.017184 0.006689 0.010495 1.248462 1.407867 -0.293847 0.023917 1.285470 -0.038677 1.052051 -0.000083 105 H 13.996669 10.236674 1.929321 0.320664 0.599374 0.40874612E+01 0.34877721E+02 1.328233 1.308833 -1.125639 2.477455 0.999557 2.669270 7.625637 0.456736 1.571616 -0.655059 -0.014909 0.004510 -0.029031 0.032946 -0.003791 0.004938 -0.005368 0.020661 0.030922 -0.016917 0.002188 0.014730 1.336205 1.187609 -0.045511 0.028386 1.138241 -0.086541 1.682764 -0.000067 106 H 15.598025 3.422587 14.592953 0.310233 0.662639 0.45252323E+01 0.38786070E+02 1.320803 1.300101 -1.000591 2.529793 0.999926 2.454585 6.562756 0.510184 1.400698 -0.688474 -0.017357 0.000141 0.028146 0.033068 -0.008691 -0.013383 -0.003344 -0.006411 0.005732 -0.018663 0.005137 0.013527 1.322085 1.489245 -0.034952 -0.233662 1.154229 0.001978 1.322781 -0.000179 107 H 16.563515 4.050306 13.697197 0.305168 0.561526 0.35491630E+01 0.29283030E+02 1.272134 1.216341 -1.109292 2.464955 0.999680 2.736589 7.729786 0.474897 1.563206 -0.654841 0.016854 0.018594 -0.006799 0.026001 -0.002836 -0.007907 -0.003520 -0.003051 -0.023654 -0.013229 0.005816 0.007413 1.309156 1.123287 0.204503 -0.061645 1.678494 -0.249415 1.125688 -0.000118 108 H 17.018370 2.628151 15.510037 0.070120 1.074204 0.80047806E+01 0.78444015E+02 1.723663 1.638956 -0.757856 2.492282 0.998582 3.637337 10.109386 0.496683 1.258394 -0.713298 -0.013632 -0.006761 0.026797 0.030816 -0.009496 0.001971 -0.005951 0.007236 0.007245 -0.012416 0.000612 0.011804 1.779692 1.368645 -0.004995 -0.198079 1.417657 0.044140 2.552773 0.001124 109 H 4.016497 3.119123 14.407567 0.084980 1.019824 0.77341577E+01 0.75461839E+02 1.693518 1.635803 -0.856497 2.462603 0.997823 3.610760 10.153035 0.483851 1.297419 -0.704883 0.031462 0.012893 -0.014550 0.036983 0.000058 0.003978 -0.004012 0.007399 -0.026029 -0.010913 0.001886 0.009027 1.731627 2.004421 0.461146 -0.068181 1.845256 -0.075303 1.345205 0.000483 110 H 4.555999 1.383379 14.302570 0.124666 1.010143 0.74951535E+01 0.72700091E+02 1.693432 1.617063 -1.040040 2.384825 0.996226 3.560759 10.046862 0.482667 1.308291 -0.702042 0.026749 0.013954 -0.005504 0.030667 -0.000172 -0.002204 0.004805 0.001131 -0.008769 -0.006540 0.001649 0.004891 1.744481 2.438598 0.054135 -0.014223 1.411898 0.111396 1.382947 0.000007 111 H 10.002165 13.191495 15.157312 0.101309 1.009784 0.74889116E+01 0.71518762E+02 1.602677 1.546967 -0.586429 2.580520 0.999993 3.312660 8.821140 0.535217 1.198326 -0.728715 -0.011887 -0.003115 0.020917 0.024260 -0.000325 0.000595 0.002149 -0.008487 0.020868 -0.007766 0.000122 0.007644 1.639884 1.297574 0.130544 -0.207930 1.505503 -0.265042 2.116576 -0.000043 112 H 10.712700 12.594915 12.855579 0.078659 1.070070 0.81352495E+01 0.79816831E+02 1.702495 1.640680 -0.667481 2.536525 0.999463 3.560470 9.809520 0.503123 1.240818 -0.717861 0.034511 0.002978 -0.009168 0.035832 -0.003363 0.001208 -0.002389 0.014943 0.003943 -0.009267 0.001289 0.007978 1.743239 2.312664 -0.098237 -0.267368 1.313210 0.124137 1.603845 0.000376 113 H 9.610427 11.970777 13.775944 0.093920 1.274801 0.10435505E+02 0.10835861E+03 1.877514 1.833279 -0.979883 2.396608 0.996839 3.642305 10.138183 0.488406 1.207745 -0.726746 -0.008179 -0.022964 0.030075 0.038714 -0.003325 0.010312 -0.005301 0.004552 -0.001106 -0.009898 -0.003844 0.013742 1.892732 1.668532 0.365898 -0.055740 2.163122 -0.306602 1.846543 0.000127 114 H 8.269247 12.615364 12.837533 0.408543 0.417551 0.26447636E+01 0.20735346E+02 1.137396 1.127428 -1.508323 2.340672 0.996778 2.572900 7.624451 0.433471 1.802278 -0.617896 -0.012929 -0.029480 0.017620 0.036698 0.014268 0.000716 -0.002592 0.006908 0.021658 -0.018529 0.007183 0.011346 1.150038 1.265131 0.110195 -0.084062 0.996511 0.004964 1.188472 -0.002082 115 C 18.834924 9.784297 8.560543 0.060571 45.684830 0.50051010E+03 0.12117074E+05 11.023180 7.604827 0.763119 2.189028 0.999578 29.461509 84.308799 0.583881 0.433308 -1.059906 -0.001036 -0.019376 0.018885 0.027077 0.028142 -0.083109 0.067493 -0.025497 -0.352831 -0.174173 0.080858 0.093315 13.839796 8.043666 -1.212159 4.797871 8.973305 -5.207869 24.502418 -0.011614 116 C 19.729007 10.441234 5.983193 0.067125 42.113179 0.49964728E+03 0.12069607E+05 10.355837 7.549421 0.824088 2.201979 0.998809 29.418550 83.608985 0.592763 0.427755 -1.065211 0.037007 -0.025548 -0.014714 0.047315 -0.032769 0.112815 0.027864 -0.183962 0.027737 -0.175207 0.078723 0.096484 12.297718 17.061839 4.017301 -6.978692 8.262408 -2.454518 11.568906 -0.021995 117 C 18.029968 8.398917 6.357245 0.074974 42.799538 0.47196513E+03 0.11237489E+05 10.500612 7.362766 0.885525 2.238761 0.999186 28.536242 80.468519 0.597232 0.430728 -1.063569 -0.001106 -0.017881 0.014871 0.023283 0.000442 -0.004318 -0.069468 0.220291 0.179675 -0.161857 0.076615 0.085242 12.918401 6.212239 -0.759385 -0.150560 23.394187 5.674492 9.148777 -0.021161 118 C 18.087499 12.164259 7.297297 -0.003215 37.665024 0.57979696E+03 0.14589983E+05 9.728229 8.242959 0.391708 2.045538 0.999765 31.499641 92.475273 0.553867 0.439462 -1.054164 -0.027519 -0.008389 0.015928 0.032884 -0.024383 0.002114 -0.032101 0.253109 0.233582 -0.171852 0.079417 0.092436 10.165866 7.064489 0.126583 0.250233 15.090349 2.507171 8.342760 -0.015083 119 C 16.263759 10.029183 7.628694 0.012318 35.899609 0.54140777E+03 0.13389454E+05 9.440223 7.980239 0.616419 2.132357 0.999679 30.491356 88.672995 0.561473 0.441102 -1.053432 0.010691 0.004260 -0.010205 0.015381 -0.055385 0.085777 0.018765 -0.199709 0.156049 -0.174229 0.083839 0.090390 9.861232 13.567254 -0.234135 -3.439341 6.480145 -0.257313 9.536297 -0.015371 120 C 17.165387 10.740723 5.210480 0.061676 41.951391 0.50240032E+03 0.12155242E+05 10.357158 7.583545 0.873009 2.223449 0.999271 29.301734 83.397481 0.589748 0.429265 -1.064059 -0.020474 0.000480 -0.013594 0.024580 0.033575 -0.104937 0.065686 -0.032837 -0.267835 -0.173885 0.082013 0.091872 12.461522 11.997686 -3.176965 7.089040 8.447008 -4.018758 16.939873 -0.013754 121 C 7.805801 7.520641 12.591446 0.019347 20.302223 0.28598253E+03 0.61092570E+04 6.536496 5.625180 0.199914 2.088718 0.999737 25.909695 73.100974 0.691023 0.414920 -1.055706 -0.136798 0.080751 -0.014567 0.159520 -0.026321 0.065930 -0.028428 -0.054502 -0.025368 -0.082075 0.001141 0.080934 6.958059 5.847458 0.144214 -0.742095 7.036243 -1.803218 7.990477 -0.000363 122 C 7.279650 7.233497 13.674228 -0.221870 22.194460 0.31837363E+03 0.70228671E+04 6.988709 5.961103 -0.136818 1.972058 0.997773 28.112219 81.990729 0.663409 0.418550 -1.047896 -0.056819 -0.010025 -0.059783 0.083083 -0.001028 0.001016 -0.013191 -0.009163 -0.076981 -0.029392 0.008139 0.021254 7.389438 8.001223 0.753651 -1.272871 6.642550 -1.197809 7.524543 0.000535 123 C 6.023708 6.604537 13.782507 -0.037968 22.149750 0.33269667E+03 0.73857148E+04 7.006494 6.139345 -0.041106 2.011311 0.999002 26.835236 77.337320 0.649434 0.424841 -1.048841 -0.004923 0.091710 -0.052629 0.105852 -0.027514 0.013153 -0.001429 0.044752 -0.026316 -0.031982 -0.010904 0.042886 7.395023 9.710329 -0.272320 0.433022 6.595011 -0.615677 5.879728 0.001600 124 C 17.728827 6.823066 13.516733 -0.011351 20.889411 0.27964560E+03 0.59828791E+04 6.737510 5.599158 -0.051233 2.012137 0.998641 26.449646 76.434324 0.680981 0.420406 -1.044794 0.020297 0.089148 -0.082807 0.123355 0.004329 -0.000566 0.028911 -0.001107 -0.033588 -0.032951 0.004859 0.028092 7.207736 10.325255 0.136268 1.086392 5.974169 -0.169509 5.323784 0.000981 125 C 16.503848 7.189589 13.072136 -0.215844 25.110051 0.37032889E+03 0.84101508E+04 7.505589 6.383190 0.106572 2.038537 0.998556 28.517262 82.029458 0.653688 0.412590 -1.060838 0.087021 0.013651 -0.062130 0.107792 0.020834 0.003321 -0.013037 -0.011895 0.042831 -0.031309 0.007403 0.023907 8.038994 9.023617 -1.307098 2.318888 7.400266 -1.536037 7.693098 0.002330 126 C 16.046074 7.699793 11.667800 0.018410 20.400710 0.30623700E+03 0.66036624E+04 6.466257 5.773581 0.499043 2.197149 0.999657 25.405613 70.223584 0.695849 0.408192 -1.068241 0.132518 0.043503 0.002863 0.139506 0.020739 -0.030079 -0.022240 0.012074 0.017252 -0.025760 -0.024443 0.050203 6.740824 6.161828 -0.010222 0.179428 7.170672 -1.332084 6.889972 0.001626 127 C 2.482075 0.817602 6.347401 0.061391 18.084142 0.25028992E+03 0.51792189E+04 6.069560 5.285973 0.375844 2.181351 0.998474 24.241336 67.641581 0.707046 0.418637 -1.051789 -0.071996 -0.068611 -0.096875 0.138837 0.009866 -0.017309 0.020011 -0.060759 -0.006639 -0.042170 0.001330 0.040840 6.303857 6.379069 -1.152079 0.237663 6.869401 0.272133 5.663102 0.001039 128 C 1.573372 1.721847 6.129204 -0.184199 22.475478 0.30456639E+03 0.65891754E+04 6.962941 5.771978 0.203046 2.105755 0.997188 26.327260 74.003885 0.690174 0.410203 -1.061989 0.001286 -0.068537 -0.063666 0.093554 0.007349 0.012816 0.004678 0.008230 0.044138 -0.016074 -0.006985 0.023058 7.601049 8.870363 -0.759148 2.727945 6.094276 -0.738098 7.838508 0.001249 129 C 14.643489 1.827730 5.121889 -0.010613 22.243841 0.29395681E+03 0.63181618E+04 7.004597 5.718295 0.214515 2.111477 0.997367 25.666486 72.457955 0.683153 0.417139 -1.055095 0.064714 -0.114641 -0.012747 0.132261 0.005105 -0.007008 0.053401 -0.072691 0.008162 -0.045997 -0.028640 0.074638 7.946696 7.995332 1.651455 3.191881 6.076100 1.499027 9.768656 0.000347 130 C 7.027991 2.741092 16.048147 0.060608 45.683654 0.50049473E+03 0.12116631E+05 11.023089 7.604780 0.762979 2.188993 0.999578 29.460948 84.307443 0.583873 0.433316 -1.059899 0.017542 -0.008290 -0.018878 0.027071 0.004778 0.019904 -0.105190 0.061041 -0.352823 -0.174166 0.080855 0.093311 13.839667 7.749941 -1.053589 -2.303154 9.266907 6.695949 24.502154 -0.011633 131 C 3.400627 0.700844 2.219704 0.067139 42.112491 0.49963756E+03 0.12069323E+05 10.355762 7.549375 0.824047 2.201971 0.998809 29.418247 83.608154 0.592762 0.427758 -1.065209 0.004901 -0.044697 0.014708 0.047309 -0.094878 0.078113 0.086033 0.046122 0.027746 -0.175204 0.078725 0.096479 12.297619 13.607268 5.882345 -5.475271 11.716768 -4.974649 11.568819 -0.022000 132 C 6.004935 1.225608 1.845652 0.074989 42.798890 0.47195723E+03 0.11237251E+05 10.500508 7.362699 0.885570 2.238777 0.999185 28.535978 80.467529 0.597236 0.430728 -1.063569 0.016252 -0.007519 -0.014874 0.023279 0.092328 -0.063177 0.029208 -0.120102 0.179660 -0.161849 0.076615 0.085234 12.918262 18.880907 -7.599388 4.921615 10.725190 -2.828347 9.148689 -0.021170 133 C 2.664338 2.963860 0.905600 -0.003197 37.664241 0.57978200E+03 0.14589518E+05 9.728119 8.242870 0.391693 2.045540 0.999765 31.499210 92.473852 0.553868 0.439464 -1.054162 0.020465 0.020229 -0.015927 0.032889 0.092431 -0.027241 0.017113 -0.179621 0.233568 -0.171845 0.079411 0.092435 10.165746 13.384499 -3.285713 2.324997 8.770073 -0.970925 8.342667 -0.015095 134 C 5.409511 3.554284 0.574203 0.012328 35.899223 0.54140073E+03 0.13389247E+05 9.440188 7.980212 0.616390 2.132352 0.999679 30.491154 88.672523 0.561471 0.441104 -1.053429 -0.008836 -0.007388 0.010208 0.015391 -0.113864 0.057261 0.066561 0.016936 0.156052 -0.174220 0.083834 0.090386 9.861193 7.883988 2.834301 -1.860409 12.163321 -2.904137 9.536270 -0.015380 135 C 4.355046 3.098954 2.992417 0.061701 41.950292 0.50238460E+03 0.12154790E+05 10.357070 7.583495 0.872859 2.223411 0.999271 29.301231 83.396318 0.589741 0.429273 -1.064052 0.009304 0.018244 0.013584 0.024575 0.004690 0.007943 -0.123542 0.074156 -0.267825 -0.173880 0.082010 0.091870 12.461402 6.592133 -0.258451 -0.168318 13.852364 8.147065 16.939709 -0.013765 136 C 14.259690 11.370588 12.017243 0.019345 20.302360 0.28598514E+03 0.61093296E+04 6.536537 5.625214 0.199873 2.088703 0.999737 25.909832 73.101575 0.691019 0.414922 -1.055705 -0.006064 0.158736 0.014571 0.159519 -0.037220 0.006306 0.071521 -0.014110 -0.025359 -0.082073 0.001140 0.080933 6.958104 6.888541 -0.417858 -1.939300 5.995237 0.203688 7.990532 -0.000366 137 C 14.762328 11.697149 10.934461 -0.221866 22.194464 0.31837364E+03 0.70228702E+04 6.988715 5.961104 -0.136820 1.972056 0.997773 28.112289 81.991055 0.663408 0.418550 -1.047896 0.035817 0.045233 0.059783 0.083083 -0.004394 -0.011123 0.007161 0.003308 -0.076972 -0.029389 0.008138 0.021251 7.389445 7.579357 0.981430 -1.658721 7.064436 -0.550986 7.524541 0.000534 138 C 15.912459 12.503486 10.826183 -0.037969 22.149881 0.33269933E+03 0.73857943E+04 7.006549 6.139391 -0.041159 2.011293 0.999002 26.835368 77.338007 0.649428 0.424844 -1.048838 -0.078357 0.047902 0.052630 0.105851 0.003618 0.004990 0.012254 -0.070561 -0.026308 -0.031983 -0.010903 0.042887 7.395082 7.070547 1.152988 -0.336028 9.234950 0.673541 5.879749 0.001598 139 C 10.159184 2.307537 11.091957 -0.011355 20.889605 0.27964867E+03 0.59829642E+04 6.737566 5.599200 -0.051258 2.012126 0.998641 26.449837 76.435136 0.680976 0.420407 -1.044793 -0.088083 0.024489 0.082808 0.123351 0.001914 0.025170 -0.014233 0.007842 -0.033578 -0.032949 0.004860 0.028089 7.207800 7.070247 1.893755 0.366988 9.229334 1.036511 5.323817 0.000977 140 C 10.418642 3.559573 11.536554 -0.215839 25.110093 0.37032941E+03 0.84101678E+04 7.505604 6.383197 0.106572 2.038536 0.998556 28.517301 82.029663 0.653687 0.412591 -1.060838 -0.053352 -0.070087 0.062132 0.107792 0.006455 -0.009895 0.009114 0.041358 0.042834 -0.031306 0.007399 0.023906 8.039013 6.673816 -0.038404 -0.249931 9.750100 2.770245 7.693124 0.002326 141 C 10.187178 4.204778 12.940890 0.018414 20.400732 0.30623755E+03 0.66036825E+04 6.466284 5.773603 0.498995 2.197133 0.999657 25.405657 70.223931 0.695844 0.408194 -1.068239 -0.101237 -0.095942 -0.002862 0.139506 0.016422 -0.033862 -0.015902 0.028050 0.017251 -0.025764 -0.024440 0.050203 6.740854 6.934451 -0.427357 -1.086916 6.398098 0.790752 6.890012 0.001624 142 C 20.062662 11.304973 1.855495 0.061391 18.084106 0.25028939E+03 0.51792059E+04 6.069560 5.285975 0.375822 2.181345 0.998474 24.241292 67.641467 0.707044 0.418638 -1.051788 0.094574 0.030752 0.096873 0.138832 -0.019991 0.009390 -0.024735 0.049824 -0.006637 -0.042166 0.001323 0.040842 6.303857 5.795470 -0.836986 0.352371 7.453003 0.079839 5.663097 0.001038 143 C 13.048155 0.216370 2.073692 -0.184200 22.475513 0.30456711E+03 0.65891954E+04 6.962948 5.771985 0.203044 2.105754 0.997188 26.327303 74.004053 0.690173 0.410203 -1.061989 0.059694 -0.033695 0.063664 0.093551 0.007473 0.010208 0.009056 0.007770 0.044149 -0.016076 -0.006988 0.023063 7.601057 6.086140 0.744093 0.646537 8.878512 2.751079 7.838517 0.001249 144 C 13.396050 1.083593 3.081008 -0.010612 22.243862 0.29395716E+03 0.63181730E+04 7.004600 5.718296 0.214510 2.111474 0.997367 25.666548 72.458218 0.683153 0.417139 -1.055095 0.070131 -0.111411 0.012748 0.132262 -0.027587 0.043661 -0.031539 0.048410 0.008161 -0.045998 -0.028640 0.074638 7.946699 7.890075 1.708288 2.835477 6.181367 2.096471 9.768654 0.000348 145 C 4.438651 4.099119 7.845250 0.060578 45.686644 0.50053243E+03 0.12117783E+05 11.023579 7.605075 0.762871 2.188941 0.999578 29.462065 84.311727 0.583860 0.433317 -1.059897 0.001043 0.019374 -0.018885 0.027075 0.028149 -0.083107 0.067492 -0.025500 -0.352824 -0.174172 0.080854 0.093317 13.840353 8.043953 -1.212194 4.798075 8.973616 -5.208066 24.503491 -0.011630 146 C 3.544568 3.442182 10.422600 0.067153 42.113589 0.49965243E+03 0.12069779E+05 10.355963 7.549491 0.824064 2.201966 0.998808 29.418634 83.609743 0.592756 0.427758 -1.065208 -0.037008 0.025547 0.014711 0.047314 -0.032767 0.112813 0.027863 -0.183963 0.027749 -0.175206 0.078723 0.096483 12.297911 17.062101 4.017400 -6.978825 8.262535 -2.454587 11.569097 -0.022001 147 C 5.243607 5.484499 10.048548 0.074972 42.801160 0.47198555E+03 0.11238096E+05 10.500883 7.362913 0.885553 2.238755 0.999185 28.536810 80.470539 0.597228 0.430727 -1.063570 0.001105 0.017875 -0.014877 0.023282 0.000441 -0.004316 -0.069464 0.220270 0.179679 -0.161845 0.076610 0.085236 12.918797 6.212380 -0.759397 -0.150565 23.394963 5.674749 9.149049 -0.021164 148 C 5.186076 1.719157 9.108496 -0.003202 37.664836 0.57979427E+03 0.14589897E+05 9.728206 8.242940 0.391711 2.045538 0.999765 31.499500 92.474776 0.553868 0.439462 -1.054164 0.027519 0.008394 -0.015936 0.032889 -0.024385 0.002119 -0.032098 0.253102 0.233571 -0.171847 0.079410 0.092437 10.165849 7.064476 0.126581 0.250232 15.090333 2.507154 8.342740 -0.015094 149 C 7.009816 3.854233 8.777099 0.012318 35.900255 0.54142063E+03 0.13389862E+05 9.440363 7.980347 0.616395 2.132343 0.999679 30.491713 88.674572 0.561468 0.441103 -1.053430 -0.010699 -0.004263 0.010194 0.015380 -0.055388 0.085772 0.018762 -0.199696 0.156074 -0.174223 0.083835 0.090389 9.861394 13.567496 -0.234162 -3.439404 6.480235 -0.257310 9.536450 -0.015379 150 C 6.108188 3.142693 11.195313 0.061680 41.951185 0.50239768E+03 0.12155170E+05 10.357170 7.583549 0.872980 2.223439 0.999271 29.301582 83.397179 0.589745 0.429268 -1.064056 0.020476 -0.000481 0.013590 0.024580 0.033570 -0.104938 0.065685 -0.032839 -0.267831 -0.173883 0.082008 0.091875 12.461565 11.997754 -3.176998 7.089080 8.447039 -4.018787 16.939901 -0.013767 151 C 15.467774 6.362775 3.814347 0.019346 20.302440 0.28598635E+03 0.61093654E+04 6.536572 5.625239 0.199831 2.088688 0.999737 25.909930 73.102049 0.691015 0.414923 -1.055703 0.136796 -0.080752 0.014569 0.159519 -0.026316 0.065928 -0.028429 -0.054506 -0.025358 -0.082073 0.001142 0.080931 6.958146 5.847512 0.144216 -0.742115 7.036335 -1.803265 7.990591 -0.000366 152 C 15.993925 6.649919 2.731565 -0.221867 22.194545 0.31837497E+03 0.70229076E+04 6.988733 5.961116 -0.136824 1.972053 0.997773 28.112354 81.991319 0.663408 0.418550 -1.047896 0.056818 0.010026 0.059784 0.083084 -0.001029 0.001016 -0.013190 -0.009164 -0.076982 -0.029392 0.008138 0.021254 7.389467 8.001254 0.753661 -1.272887 6.642573 -1.197818 7.524573 0.000534 153 C 17.249867 7.278879 2.623286 -0.037965 22.149953 0.33270054E+03 0.73858302E+04 7.006571 6.139406 -0.041169 2.011288 0.999002 26.835452 77.338371 0.649426 0.424845 -1.048838 0.004925 -0.091709 0.052629 0.105852 -0.027514 0.013151 -0.001425 0.044757 -0.026311 -0.031984 -0.010900 0.042885 7.395106 9.710471 -0.272319 0.433023 6.595074 -0.615685 5.879772 0.001595 154 C 5.544748 7.060350 2.889060 -0.011353 20.889697 0.27965007E+03 0.59830019E+04 6.737591 5.599216 -0.051264 2.012123 0.998641 26.449890 76.435340 0.680975 0.420408 -1.044793 -0.020298 -0.089144 0.082806 0.123351 0.004327 -0.000564 0.028916 -0.001105 -0.033581 -0.032954 0.004859 0.028095 7.207828 10.325428 0.136269 1.086435 5.974227 -0.169515 5.323829 0.000980 155 C 6.769727 6.693827 3.333657 -0.215835 25.110180 0.37033068E+03 0.84102109E+04 7.505646 6.383225 0.106527 2.038520 0.998556 28.517412 82.030281 0.653683 0.412593 -1.060835 -0.087020 -0.013649 0.062133 0.107793 0.020832 0.003322 -0.013035 -0.011900 0.042840 -0.031309 0.007404 0.023905 8.039064 9.023690 -1.307116 2.318926 7.400322 -1.536066 7.693179 0.002324 156 C 7.227501 6.183623 4.737993 0.018418 20.400842 0.30623956E+03 0.66037420E+04 6.466328 5.773637 0.498950 2.197117 0.999657 25.405767 70.224503 0.695838 0.408196 -1.068237 -0.132522 -0.043500 -0.002865 0.139508 0.020733 -0.030081 -0.022239 0.012070 0.017243 -0.025765 -0.024436 0.050200 6.740906 6.161875 -0.010214 0.179425 7.170760 -1.332132 6.890082 0.001620 157 C 20.791500 13.065814 10.058392 0.061394 18.084123 0.25028970E+03 0.51792150E+04 6.069571 5.285985 0.375808 2.181340 0.998474 24.241315 67.641599 0.707042 0.418640 -1.051788 0.071988 0.068608 0.096870 0.138828 0.009861 -0.017302 0.020015 -0.060764 -0.006639 -0.042164 0.001320 0.040845 6.303868 6.379097 -1.152091 0.237664 6.869410 0.272135 5.663097 0.001040 158 C 7.701703 12.161569 10.276589 -0.184202 22.475610 0.30456845E+03 0.65892326E+04 6.962971 5.771999 0.203038 2.105751 0.997188 26.327374 74.004334 0.690172 0.410203 -1.061989 -0.001291 0.068533 0.063662 0.093548 0.007347 0.012821 0.004681 0.008232 0.044161 -0.016076 -0.006991 0.023068 7.601084 8.870424 -0.759156 2.727961 6.094288 -0.738098 7.838541 0.001249 159 C 8.630086 12.055686 11.283904 -0.010613 22.243911 0.29395765E+03 0.63181873E+04 7.004605 5.718296 0.214524 2.111477 0.997367 25.666621 72.458492 0.683154 0.417138 -1.055096 -0.064717 0.114639 0.012750 0.132261 0.005102 -0.007009 0.053403 -0.072688 0.008160 -0.045997 -0.028642 0.074639 7.946709 7.995360 1.651460 3.191871 6.076107 1.499028 9.768659 0.000350 160 C 16.245584 11.142324 0.357646 0.060646 45.684307 0.50050347E+03 0.12116907E+05 11.023213 7.604853 0.762932 2.188973 0.999578 29.461204 84.308651 0.583869 0.433317 -1.059898 -0.017544 0.008284 0.018886 0.027076 0.004782 0.019904 -0.105185 0.061048 -0.352788 -0.174155 0.080849 0.093306 13.839847 7.750030 -1.053588 -2.303163 9.266980 6.695998 24.502530 -0.011628 161 C 19.872948 13.182572 14.186089 0.067216 42.112087 0.49963173E+03 0.12069164E+05 10.355747 7.549357 0.824000 2.201954 0.998808 29.418055 83.607936 0.592758 0.427761 -1.065205 -0.004897 0.044695 -0.014711 0.047308 -0.094873 0.078109 0.086017 0.046119 0.027733 -0.175186 0.078708 0.096477 12.297625 13.607323 5.882332 -5.475300 11.716707 -4.974631 11.568843 -0.022006 162 C 17.268640 12.657808 14.560141 0.075021 42.799993 0.47197007E+03 0.11237651E+05 10.500729 7.362823 0.885466 2.238736 0.999185 28.536381 80.469413 0.597227 0.430730 -1.063566 -0.016257 0.007520 0.014873 0.023282 0.092325 -0.063172 0.029200 -0.120092 0.179660 -0.161839 0.076604 0.085235 12.918580 18.881401 -7.599578 4.921795 10.725413 -2.828443 9.148927 -0.021169 163 C 20.609237 10.919556 15.500193 -0.003160 37.663321 0.57976417E+03 0.14588940E+05 9.727910 8.242698 0.391768 2.045564 0.999765 31.498750 92.471733 0.553879 0.439459 -1.054166 -0.020460 -0.020227 0.015932 0.032887 0.092426 -0.027236 0.017107 -0.179609 0.233558 -0.171834 0.079408 0.092426 10.165534 13.384208 -3.285657 2.324919 8.769914 -0.970900 8.342479 -0.015096 164 C 17.864064 10.329132 15.831590 0.012387 35.898218 0.54138171E+03 0.13388646E+05 9.439964 7.980027 0.616451 2.132371 0.999679 30.490688 88.670463 0.561483 0.441099 -1.053433 0.008836 0.007392 -0.010196 0.015384 -0.113854 0.057252 0.066551 0.016926 0.156050 -0.174202 0.083825 0.090378 9.860965 7.883801 2.834225 -1.860337 12.163074 -2.904062 9.536021 -0.015380 165 C 18.918529 10.784462 13.413376 0.061743 41.948047 0.50235473E+03 0.12153851E+05 10.356600 7.583176 0.873118 2.223498 0.999271 29.300392 83.392389 0.589766 0.429263 -1.064061 -0.009301 -0.018246 -0.013587 0.024577 0.004690 0.007943 -0.123536 0.074148 -0.267811 -0.173871 0.082004 0.091867 12.460819 6.591866 -0.258453 -0.168328 13.851779 8.146653 16.938813 -0.013763 166 C 9.013885 2.512828 4.388550 0.019348 20.302243 0.28598296E+03 0.61092707E+04 6.536521 5.625201 0.199869 2.088705 0.999737 25.909673 73.101018 0.691019 0.414923 -1.055704 0.006067 -0.158737 -0.014569 0.159520 -0.037224 0.006306 0.071518 -0.014109 -0.025360 -0.082073 0.001140 0.080932 6.958089 6.888522 -0.417864 -1.939305 5.995221 0.203699 7.990522 -0.000367 167 C 8.511247 2.186267 5.471332 -0.221871 22.194484 0.31837407E+03 0.70228781E+04 6.988706 5.961098 -0.136796 1.972064 0.997773 28.112241 81.990751 0.663411 0.418549 -1.047897 -0.035815 -0.045234 -0.059788 0.083087 -0.004396 -0.011124 0.007160 0.003305 -0.077000 -0.029397 0.008141 0.021256 7.389436 7.579340 0.981422 -1.658732 7.064431 -0.550972 7.524539 0.000535 168 C 7.361116 1.379930 5.579610 -0.037967 22.149809 0.33269786E+03 0.73857487E+04 7.006514 6.139362 -0.041108 2.011310 0.999002 26.835277 77.337513 0.649432 0.424842 -1.048840 0.078361 -0.047906 -0.052631 0.105855 0.003615 0.004993 0.012247 -0.070559 -0.026313 -0.031983 -0.010900 0.042883 7.395044 7.070500 1.152981 -0.336034 9.234888 0.673540 5.879746 0.001597 169 C 13.114391 11.575879 5.313836 -0.011352 20.889487 0.27964671E+03 0.59829088E+04 6.737530 5.599172 -0.051235 2.012136 0.998641 26.449688 76.434488 0.680980 0.420406 -1.044794 0.088088 -0.024493 -0.082808 0.123355 0.001911 0.025176 -0.014238 0.007846 -0.033588 -0.032957 0.004859 0.028097 7.207759 7.070213 1.893739 0.366985 9.229270 1.036506 5.323796 0.000977 170 C 12.854933 10.323843 4.869239 -0.215842 25.110076 0.37032917E+03 0.84101619E+04 7.505611 6.383204 0.106551 2.038531 0.998556 28.517258 82.029571 0.653685 0.412592 -1.060837 0.053354 0.070086 -0.062130 0.107791 0.006456 -0.009893 0.009118 0.041361 0.042831 -0.031309 0.007404 0.023905 8.039022 6.673835 -0.038400 -0.249945 9.750101 2.770256 7.693130 0.002326 171 C 13.086397 9.678638 3.464903 0.018414 20.400710 0.30623698E+03 0.66036669E+04 6.466278 5.773596 0.499001 2.197136 0.999657 25.405629 70.223829 0.695844 0.408194 -1.068239 0.101238 0.095940 0.002863 0.139505 0.016422 -0.033861 -0.015901 0.028054 0.017256 -0.025761 -0.024442 0.050203 6.740850 6.934453 -0.427361 -1.086917 6.398093 0.790748 6.890003 0.001623 172 C 3.210913 2.578443 14.550298 0.061393 18.084141 0.25029003E+03 0.51792239E+04 6.069573 5.285987 0.375812 2.181340 0.998474 24.241357 67.641747 0.707042 0.418639 -1.051788 -0.094576 -0.030752 -0.096869 0.138831 -0.019989 0.009390 -0.024735 0.049824 -0.006652 -0.042164 0.001322 0.040843 6.303870 5.795483 -0.836986 0.352368 7.453021 0.079841 5.663107 0.001038 173 C 3.574875 1.349244 14.332101 -0.184202 22.475590 0.30456826E+03 0.65892272E+04 6.962966 5.771998 0.203038 2.105750 0.997188 26.327364 74.004290 0.690172 0.410203 -1.061989 -0.059696 0.033693 -0.063660 0.093549 0.007473 0.010209 0.009059 0.007775 0.044140 -0.016075 -0.006989 0.023064 7.601079 6.086157 0.744094 0.646539 8.878534 2.751095 7.838544 0.001250 174 C 9.877525 12.799823 13.324785 -0.010612 22.243882 0.29395723E+03 0.63181736E+04 7.004597 5.718292 0.214533 2.111481 0.997367 25.666538 72.458132 0.683155 0.417138 -1.055096 -0.070133 0.111408 -0.012745 0.132260 -0.027591 0.043660 -0.031536 0.048415 0.008158 -0.045997 -0.028641 0.074638 7.946699 7.890067 1.708287 2.835476 6.181361 2.096477 9.768667 0.000350 175 N 19.231811 9.424824 9.569499 -0.417221 52.268595 0.63605168E+03 0.16155177E+05 11.602220 8.278491 0.231924 2.045729 0.998914 31.480402 88.743616 0.596823 0.404056 -1.091545 -0.027294 -0.016479 -0.013522 0.034631 0.012480 -0.056735 0.046655 -0.014238 -0.231372 -0.115560 0.050890 0.064670 14.296513 8.059755 -0.861412 3.785741 10.744731 -6.562253 24.085052 0.032936 176 N 6.697675 10.595642 5.381100 -0.451599 47.651742 0.61102273E+03 0.15320731E+05 10.710768 7.968334 0.616655 2.160386 0.999562 31.408378 87.156228 0.626866 0.389681 -1.104621 -0.018089 -0.020553 0.012522 0.030107 0.026514 0.084504 0.011448 -0.128065 0.088634 -0.126829 0.037614 0.089215 12.857768 17.030764 5.515368 -7.209519 9.585908 -3.494465 11.956633 0.032029 177 N 18.052210 7.318264 6.017645 -0.370086 45.924332 0.55352851E+03 0.13532788E+05 10.524440 7.642141 0.621489 2.196117 0.998941 29.497334 80.676389 0.633195 0.395659 -1.101046 0.003121 0.002562 0.016864 0.017341 0.003577 0.000805 -0.053728 0.176327 0.134661 -0.127435 0.061625 0.065810 12.874573 6.049348 -1.009265 -0.170752 23.257711 6.039808 9.316661 0.050469 178 N 11.485796 0.967844 7.495807 -0.473322 36.325328 0.62100435E+03 0.15622031E+05 8.804307 7.965178 0.736129 2.154064 0.998744 32.996413 91.479558 0.635529 0.383114 -1.110190 -0.047963 -0.109298 0.007761 0.119611 -0.033435 0.003400 -0.043838 0.309070 0.265780 -0.208697 0.091979 0.116719 8.937931 7.434530 -0.079819 0.154601 11.378980 1.690682 8.000283 0.012607 179 N 15.234749 9.797801 8.043760 -0.447561 34.754088 0.57912841E+03 0.14327020E+05 8.577701 7.713263 0.793936 2.187396 0.999449 32.162970 88.638338 0.642677 0.385241 -1.107842 0.100696 0.036305 -0.047597 0.117146 -0.088520 0.101928 0.035028 -0.245381 0.212566 -0.225856 0.109445 0.116411 8.708157 11.037835 -0.245687 -1.993097 6.276498 -0.119026 8.810139 0.011641 180 N 16.606043 11.078441 4.270428 -0.431538 48.001944 0.63447095E+03 0.16046201E+05 10.819038 8.166705 0.595774 2.160924 0.999606 31.096002 86.433620 0.614373 0.394197 -1.102332 -0.001221 -0.010799 0.013334 0.017202 0.031911 -0.067011 0.039828 -0.030851 -0.171077 -0.113849 0.049794 0.064055 13.005791 13.995729 -4.080471 7.405143 8.994847 -4.026927 16.026798 0.036699 181 N 7.175133 8.492206 11.516867 -0.610085 32.564457 0.57878717E+03 0.14411501E+05 8.536004 7.752379 -0.166854 1.945650 0.997057 31.191354 88.123134 0.631733 0.389388 -1.097595 0.018387 -0.080223 0.084243 0.117774 -0.026788 -0.001617 -0.022248 -0.142898 0.253466 -0.118705 0.026099 0.092606 9.099741 7.217815 -0.324618 1.009110 10.823859 -2.328295 9.257549 0.035487 182 N 18.918352 7.290489 13.200101 -0.280468 27.914960 0.43781830E+03 0.10243406E+05 7.858021 6.869022 -0.199924 1.975568 0.998669 27.589076 77.435927 0.647781 0.404136 -1.079293 -0.024331 -0.122420 0.079733 0.148108 -0.022009 0.033627 0.045594 0.095899 -0.264235 -0.115620 0.015553 0.100066 8.343984 11.587972 -0.115878 0.678112 7.148173 -0.979173 6.295806 0.042927 183 N 17.062173 8.429517 11.014849 -0.560436 28.549312 0.51394685E+03 0.12458993E+05 7.788506 7.288976 -0.140198 1.976195 0.995998 29.870882 84.072565 0.651771 0.387656 -1.095599 -0.063931 -0.078569 0.078208 0.127972 0.036428 -0.056400 -0.007569 -0.104022 0.094970 -0.100092 0.027502 0.072590 8.013280 7.553437 0.743040 -1.081009 8.463208 -1.319955 8.023194 0.033717 184 N 9.250151 11.946253 5.748590 -0.578661 27.176123 0.46139751E+03 0.10885047E+05 7.450034 6.831600 0.064351 2.044071 0.995672 29.453456 81.717399 0.684463 0.379316 -1.101823 -0.035898 0.129723 0.047745 0.142815 -0.032174 -0.052641 -0.026995 -0.057090 -0.115996 -0.090760 0.028265 0.062496 7.672293 7.719826 0.129048 -0.140447 8.134268 1.404662 7.162785 0.029469 185 N 7.155748 2.221074 15.039190 -0.417241 52.269817 0.63607051E+03 0.16155762E+05 11.602358 8.278590 0.232009 2.045747 0.998915 31.480817 88.744852 0.596822 0.404053 -1.091548 0.027469 0.016180 0.013521 0.034629 0.000894 0.014104 -0.072088 0.028678 -0.231391 -0.115564 0.050891 0.064673 14.296694 9.418606 -1.595035 -3.975861 9.386120 6.448962 24.085357 0.032935 186 N 9.455812 12.240957 2.821796 -0.451605 47.651802 0.61102391E+03 0.15320766E+05 10.710769 7.968335 0.616661 2.160387 0.999562 31.408429 87.156355 0.626867 0.389680 -1.104621 0.026673 0.006147 -0.012522 0.030101 -0.038986 0.050221 0.068919 0.114585 0.088637 -0.126824 0.037607 0.089216 12.857767 15.877667 6.137938 -6.500078 10.739001 -4.683748 11.956634 0.032027 187 N 6.945275 0.692629 2.185252 -0.370074 45.923174 0.55351168E+03 0.13532276E+05 10.524285 7.642029 0.621416 2.196104 0.998941 29.496865 80.674844 0.633199 0.395660 -1.101046 -0.003725 -0.001538 -0.016866 0.017340 0.075665 -0.046891 0.026236 -0.090737 0.134652 -0.127422 0.061622 0.065799 12.874375 18.529472 -7.747474 5.233450 10.777131 -3.019659 9.316522 0.050469 188 N 15.652883 3.453642 0.707090 -0.473316 36.325422 0.62100658E+03 0.15622101E+05 8.804328 7.965195 0.736092 2.154052 0.998743 32.996403 91.479570 0.635528 0.383114 -1.110189 0.118955 -0.009712 -0.007762 0.119603 0.110861 -0.036957 0.023824 -0.225458 0.265775 -0.208693 0.091973 0.116720 8.937952 10.421969 -1.692768 1.561148 8.391587 -0.667187 8.000300 0.012607 189 N 6.101984 4.349821 0.159136 -0.447550 34.754236 0.57913182E+03 0.14327131E+05 8.577747 7.713302 0.793892 2.187383 0.999449 32.162947 88.638464 0.642673 0.385243 -1.107840 -0.079783 -0.071348 0.047593 0.117137 -0.151136 0.079245 0.073051 -0.013420 0.212578 -0.225853 0.109450 0.116402 8.708204 7.145794 1.855706 -1.051646 10.168624 -1.697264 8.810195 0.011638 190 N 4.323614 3.751587 3.932469 -0.431571 48.003400 0.63449556E+03 0.16046967E+05 10.819209 8.166835 0.595865 2.160941 0.999606 31.096598 86.435449 0.614372 0.394194 -1.102335 0.010081 -0.004055 -0.013336 0.017203 0.004609 0.003211 -0.077892 0.070296 -0.171076 -0.113855 0.049795 0.064060 13.006006 6.712020 -0.147843 -0.025328 16.278909 8.429361 16.027090 0.036702 191 N 13.704398 12.387117 13.091823 -0.610071 32.564717 0.57879253E+03 0.14411657E+05 8.536032 7.752400 -0.166776 1.945670 0.997058 31.191457 88.123283 0.631734 0.389386 -1.097597 0.061857 -0.054300 -0.084237 0.117774 -0.074430 -0.020343 0.009147 0.033606 0.253446 -0.118699 0.026099 0.092600 9.099776 9.738581 -1.685596 -1.569334 8.303167 1.994116 9.257581 0.035470 192 N 9.182750 1.482898 11.408588 -0.280454 27.915186 0.43782246E+03 0.10243519E+05 7.858025 6.869023 -0.199819 1.975595 0.998669 27.589180 77.436055 0.647786 0.404132 -1.079297 0.119286 -0.036755 -0.079729 0.148111 0.028016 0.056102 0.007924 -0.089410 -0.264221 -0.115621 0.015559 0.100062 8.343988 8.053402 1.792497 -0.539420 10.682767 1.061879 6.295796 0.042911 193 N 9.062328 3.657359 13.593840 -0.560420 28.549665 0.51395475E+03 0.12459229E+05 7.788558 7.289019 -0.140120 1.976213 0.995999 29.871094 84.073238 0.651771 0.387654 -1.095600 0.099514 0.018926 -0.078207 0.127975 -0.023511 -0.033453 -0.046032 0.117970 0.094961 -0.100090 0.027507 0.072583 8.013338 8.879178 0.027275 -1.675067 7.137575 -0.324125 8.023261 0.033699 194 N 7.054703 10.636600 2.454307 -0.578660 27.176089 0.46139690E+03 0.10885026E+05 7.450024 6.831593 0.064355 2.044073 0.995672 29.453413 81.717195 0.684464 0.379315 -1.101823 -0.097098 0.093215 -0.047745 0.142816 -0.041517 -0.048762 -0.033491 -0.022484 -0.115982 -0.090756 0.028261 0.062495 7.672281 8.148601 -0.102463 1.169284 7.705467 -0.790923 7.162775 0.029469 195 N 4.041764 4.458592 6.836294 -0.417204 52.271188 0.63609010E+03 0.16156415E+05 11.602633 8.278779 0.231855 2.045690 0.998915 31.481244 88.747032 0.596808 0.404059 -1.091542 0.027292 0.016478 0.013511 0.034625 0.012481 -0.056724 0.046665 -0.014240 -0.231402 -0.115565 0.050891 0.064673 14.297056 8.060034 -0.861426 3.785875 10.745121 -6.562489 24.086013 0.032933 196 N 16.575900 3.287774 11.024693 -0.451647 47.654734 0.61106730E+03 0.15322172E+05 10.711365 7.968733 0.616401 2.160297 0.999562 31.409241 87.160363 0.626836 0.389691 -1.104610 0.018074 0.020553 -0.012519 0.030097 0.026509 0.084517 0.011454 -0.128059 0.088637 -0.126836 0.037610 0.089226 12.858567 17.031825 5.515805 -7.210037 9.586503 -3.494757 11.957371 0.032040 197 N 5.221365 6.565152 10.388148 -0.370052 45.923365 0.55351261E+03 0.13532338E+05 10.524427 7.642105 0.621183 2.196034 0.998941 29.496820 80.675489 0.633186 0.395667 -1.101038 -0.003122 -0.002539 -0.016859 0.017333 0.003574 0.000815 -0.053722 0.176289 0.134646 -0.127412 0.061620 0.065792 12.874589 6.049343 -1.009251 -0.170755 23.257729 6.039878 9.316695 0.050484 198 N 11.787779 12.915572 8.909986 -0.473280 36.325860 0.62101819E+03 0.15622491E+05 8.804483 7.965340 0.735873 2.153983 0.998744 32.996405 91.480347 0.635513 0.383121 -1.110183 0.047966 0.109294 -0.007771 0.119608 -0.033439 0.003414 -0.043842 0.309093 0.265793 -0.208712 0.091975 0.116737 8.938112 7.434691 -0.079820 0.154607 11.379187 1.690711 8.000459 0.012623 199 N 8.038826 4.085615 8.362033 -0.447518 34.755462 0.57916008E+03 0.14328032E+05 8.578035 7.713563 0.793632 2.187294 0.999449 32.163358 88.640768 0.642651 0.385250 -1.107833 -0.100700 -0.036311 0.047583 0.117146 -0.088528 0.101941 0.035026 -0.245386 0.212608 -0.225874 0.109466 0.116409 8.708501 11.038260 -0.245724 -1.993167 6.276736 -0.119027 8.810507 0.011650 200 N 6.667532 2.804975 12.135365 -0.431559 48.003201 0.63449119E+03 0.16046877E+05 10.819343 8.166920 0.595573 2.160858 0.999606 31.096337 86.435620 0.614354 0.394205 -1.102324 0.001226 0.010795 -0.013327 0.017194 0.031916 -0.067013 0.039831 -0.030861 -0.171060 -0.113851 0.049792 0.064059 13.006197 13.996231 -4.080651 7.405408 8.995126 -4.027069 16.027233 0.036718 201 N 16.098442 5.391210 4.888926 -0.610024 32.564454 0.57878492E+03 0.14411413E+05 8.535967 7.752329 -0.166718 1.945687 0.997058 31.191277 88.122458 0.631740 0.389384 -1.097599 -0.018395 0.080226 -0.084242 0.117776 -0.026780 -0.001621 -0.022243 -0.142886 0.253441 -0.118692 0.026097 0.092595 9.099714 7.217750 -0.324621 1.009107 10.823848 -2.328294 9.257544 0.035446 202 N 4.355223 6.592927 3.205692 -0.280411 27.914876 0.43781606E+03 0.10243316E+05 7.857924 6.868936 -0.199754 1.975620 0.998669 27.588770 77.434341 0.647797 0.404128 -1.079301 0.024327 0.122424 -0.079728 0.148108 -0.022008 0.033624 0.045602 0.095895 -0.264206 -0.115617 0.015559 0.100058 8.343881 11.587848 -0.115873 0.678116 7.148086 -0.979122 6.295708 0.042880 203 N 6.211402 5.453899 5.390944 -0.560366 28.549343 0.51394602E+03 0.12458963E+05 7.788483 7.288936 -0.140055 1.976233 0.995999 29.870894 84.072470 0.651778 0.387652 -1.095602 0.063925 0.078577 -0.078215 0.127978 0.036416 -0.056393 -0.007563 -0.104032 0.094967 -0.100087 0.027512 0.072575 8.013269 7.553366 0.743040 -1.081018 8.463209 -1.319947 8.023231 0.033675 204 N 14.023424 1.937163 10.657203 -0.578671 27.176380 0.46140317E+03 0.10885203E+05 7.450050 6.831617 0.064433 2.044093 0.995672 29.453625 81.717683 0.684467 0.379313 -1.101826 0.035887 -0.129728 -0.047751 0.142819 -0.032177 -0.052638 -0.027003 -0.057085 -0.115977 -0.090760 0.028266 0.062494 7.672310 7.719855 0.129047 -0.140453 8.134279 1.404658 7.162796 0.029472 205 N 16.117827 11.662342 1.366603 -0.417276 52.272384 0.63610655E+03 0.16156947E+05 11.602845 8.278906 0.231757 2.045661 0.998914 31.481578 88.748466 0.596801 0.404061 -1.091540 -0.027466 -0.016189 -0.013508 0.034626 0.000894 0.014108 -0.072089 0.028676 -0.231408 -0.115569 0.050892 0.064677 14.297333 9.418991 -1.595103 -3.976064 9.386469 6.449243 24.086540 0.032931 206 N 13.817763 1.642459 13.583997 -0.451697 47.656065 0.61108815E+03 0.15322815E+05 10.711510 7.968832 0.616469 2.160310 0.999562 31.409867 87.162246 0.626837 0.389688 -1.104614 -0.026675 -0.006145 0.012520 0.030101 -0.038996 0.050232 0.068926 0.114590 0.088629 -0.126839 0.037612 0.089226 12.858746 15.878993 6.138466 -6.500701 10.739707 -4.684126 11.957538 0.032032 207 N 16.328300 13.190787 14.220541 -0.370122 45.926266 0.55355402E+03 0.13533601E+05 10.524832 7.642379 0.621259 2.196040 0.998941 29.497919 80.679182 0.633176 0.395666 -1.101039 0.003724 0.001535 0.016861 0.017335 0.075670 -0.046893 0.026235 -0.090741 0.134654 -0.127427 0.061622 0.065805 12.875111 18.530571 -7.747969 5.233832 10.777709 -3.019875 9.317054 0.050473 208 N 7.620692 10.429774 15.698703 -0.473335 36.326492 0.62103164E+03 0.15622900E+05 8.804543 7.965392 0.735977 2.154011 0.998744 32.996867 91.481559 0.635516 0.383117 -1.110186 -0.118957 0.009716 0.007773 0.119606 0.110869 -0.036958 0.023823 -0.225467 0.265787 -0.208704 0.091979 0.116725 8.938174 10.422215 -1.692812 1.561187 8.391803 -0.667203 8.000505 0.012614 209 N 17.171591 9.533595 16.246657 -0.447585 34.756467 0.57918137E+03 0.14328671E+05 8.578125 7.713642 0.793748 2.187318 0.999449 32.164189 88.643008 0.642657 0.385244 -1.107839 0.079793 0.071356 -0.047581 0.117143 -0.151147 0.079253 0.073055 -0.013414 0.212591 -0.225869 0.109456 0.116413 8.708592 7.146074 1.855777 -1.051682 10.169104 -1.697346 8.810597 0.011643 210 N 18.949961 10.131829 12.473324 -0.431605 48.003803 0.63450182E+03 0.16047216E+05 10.819452 8.166997 0.595496 2.160835 0.999606 31.096541 86.436427 0.614350 0.394206 -1.102323 -0.010079 0.004041 0.013327 0.017191 0.004609 0.003210 -0.077880 0.070282 -0.171066 -0.113840 0.049788 0.064052 13.006325 6.712152 -0.147864 -0.025345 16.279446 8.429625 16.027378 0.036703 211 N 9.569177 1.496299 3.313970 -0.610062 32.564461 0.57878659E+03 0.14411476E+05 8.536005 7.752374 -0.166825 1.945658 0.997058 31.191266 88.122713 0.631733 0.389388 -1.097595 -0.061852 0.054296 0.084241 0.117772 -0.074428 -0.020344 0.009147 0.033594 0.253453 -0.118696 0.026095 0.092601 9.099748 9.738519 -1.685591 -1.569340 8.303150 1.994122 9.257575 0.035466 212 N 14.090825 12.400518 4.997205 -0.280447 27.914988 0.43781848E+03 0.10243403E+05 7.858005 6.869005 -0.199875 1.975583 0.998669 27.588967 77.435405 0.647785 0.404134 -1.079296 -0.119281 0.036751 0.079728 0.148106 0.028015 0.056099 0.007926 -0.089412 -0.264222 -0.115619 0.015556 0.100063 8.343968 8.053385 1.792492 -0.539435 10.682727 1.061895 6.295791 0.042905 213 N 14.211247 10.226057 2.811953 -0.560403 28.549254 0.51394500E+03 0.12458934E+05 7.788493 7.288958 -0.140159 1.976206 0.995999 29.870781 84.072188 0.651773 0.387655 -1.095599 -0.099508 -0.018926 0.078208 0.127971 -0.023504 -0.033454 -0.046029 0.117971 0.094963 -0.100086 0.027501 0.072585 8.013271 8.879112 0.027288 -1.675059 7.137500 -0.324129 8.023201 0.033695 214 N 16.218872 3.246816 13.951486 -0.578672 27.176420 0.46140414E+03 0.10885233E+05 7.450061 6.831627 0.064421 2.044089 0.995672 29.453639 81.717782 0.684466 0.379313 -1.101826 0.097097 -0.093214 0.047756 0.142819 -0.041512 -0.048766 -0.033492 -0.022492 -0.116002 -0.090760 0.028266 0.062494 7.672323 8.148651 -0.102450 1.169290 7.705511 -0.790927 7.162806 0.029471 215 N 14.360714 0.884116 4.101448 -0.445903 27.973077 0.43249339E+03 0.10117711E+05 7.772934 6.682308 -0.266190 1.939291 0.999349 28.704128 81.341077 0.676237 0.387173 -1.087713 -0.030308 0.050804 -0.000000 0.059158 0.013105 0.113611 0.067774 0.014148 0.196521 -0.114879 -0.047646 0.162525 8.733767 8.776381 2.082960 3.018539 6.527137 1.800643 10.897785 0.004808 216 N 8.912861 12.999300 12.304345 -0.445921 27.973504 0.43250124E+03 0.10117942E+05 7.773021 6.682377 -0.266177 1.939290 0.999349 28.704411 81.342129 0.676232 0.387174 -1.087712 0.030306 -0.050809 0.000002 0.059161 0.013106 0.113610 0.067773 0.014153 0.196528 -0.114877 -0.047649 0.162526 8.733871 8.776475 2.082983 3.018576 6.527216 1.800684 10.897923 0.004809 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 12.372959 The total net atomic charge of the unit cell is 0.000004 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 82406 The rms potential error without charges in kcal/mol is= 7.62340 The rms potential error with partial charges in kcal/mol is= 2.12981 The RRMSE value at monopole order= 0.27938 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.12511 The RRMSE value at monopole order with cloud penetration is= 0.27876 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.78792 The RRMSE value at dipole order= 0.10336 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.78721 The RRMSE value at dipole order with cloud penetration= 0.10326 ****************************************************** 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.