164 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.180000 0.000000 0.000000 }, { -2.159718 8.623672 0.000000 }, { 0.000000 0.000000 29.900000 }] Zn 6.611751 4.302867 27.195545 0.842289 Zn 3.498531 4.320805 12.245545 0.842287 Zn -0.591469 4.320805 2.704455 0.842288 Zn 2.521751 4.302867 17.654455 0.842286 Mo 6.052345 0.537772 27.568697 1.388128 Mo 7.621143 0.748621 1.313208 2.193477 Mo 2.727248 7.113408 29.826745 0.924481 Mo 4.057937 8.085900 12.618697 1.388135 Mo 2.489139 7.875051 16.263208 2.193484 Mo 7.383034 1.510264 14.876745 0.924490 Mo -0.032063 8.085900 2.331303 1.388105 Mo -1.600861 7.875051 28.586792 2.193468 Mo 3.293034 1.510264 0.073255 0.924490 Mo 1.962345 0.537772 17.281303 1.388098 Mo 3.531143 0.748621 13.636792 2.193481 Mo -1.362752 7.113408 15.023255 0.924517 H 6.218090 3.669372 23.961860 0.104302 H 4.995886 5.691624 19.315400 0.097236 H 4.498571 6.442745 26.030940 0.100277 H 2.579631 6.282345 23.166520 0.123083 H 2.882064 7.344781 24.278800 0.104066 H 6.746898 0.535530 23.740600 0.107599 H 7.446882 2.012765 22.117030 0.113667 H 3.871144 8.196800 19.297460 0.124036 H 3.179942 6.720428 20.915050 0.106362 H -0.168562 2.371510 19.695130 0.126537 H 7.325196 1.459988 18.615740 0.113128 H 4.674313 2.040361 18.289830 0.123684 H 3.892192 4.954300 9.011860 0.104302 H 5.114396 2.932048 4.365400 0.097236 H 5.611711 2.180927 11.080940 0.100277 H 7.530651 2.341327 8.216520 0.123083 H 7.228218 1.278891 9.328800 0.104067 H 3.363384 8.088142 8.790600 0.107599 H 2.663400 6.610907 7.167030 0.113668 H 6.239138 0.426872 4.347460 0.124036 H 6.930340 1.903244 5.965050 0.106362 H 2.098844 6.252162 4.745130 0.126537 H 2.785086 7.163684 3.665740 0.113128 H 5.435969 6.583311 3.339830 0.123684 H -0.197808 4.954300 5.938140 0.104302 H 1.024396 2.932048 10.584600 0.097236 H 1.521711 2.180927 3.869060 0.100277 H 3.440651 2.341327 6.733480 0.123083 H 3.138218 1.278891 5.621200 0.104066 H -0.726616 8.088142 6.159400 0.107599 H -1.426600 6.610907 7.782970 0.113668 H 2.149138 0.426872 10.602540 0.124035 H 2.840340 1.903244 8.984950 0.106362 H 6.188844 6.252162 10.204870 0.126537 H -1.304914 7.163684 11.284260 0.113128 H 1.345969 6.583311 11.610170 0.123683 H 2.128090 3.669372 20.888140 0.104302 H 0.905886 5.691624 25.534600 0.097236 H 0.408571 6.442745 18.819060 0.100278 H -1.510369 6.282345 21.683480 0.123083 H -1.207936 7.344781 20.571200 0.104067 H 2.656898 0.535530 21.109400 0.107599 H 3.356882 2.012765 22.732970 0.113667 H -0.218856 8.196800 25.552540 0.124035 H -0.910058 6.720428 23.934950 0.106362 H 3.921438 2.371510 25.154870 0.126536 H 3.235196 1.459988 26.234260 0.113127 H 0.584313 2.040361 26.560170 0.123683 C 5.683900 4.394623 24.195080 0.126467 C 5.166862 4.783551 19.207760 0.125596 C 4.769139 5.888243 25.334270 0.098588 C 3.275769 6.834260 23.555220 -0.183051 C 3.797089 7.783726 22.508720 0.113351 C 6.596161 0.337186 22.846590 -0.149704 C 7.014374 1.228011 21.868860 -0.145466 C 6.793821 0.958952 20.520370 0.105096 C 4.014427 8.402044 20.194460 -0.135344 C 3.598452 7.512081 21.166210 -0.143819 C 7.179803 1.936014 19.449950 -0.187168 C 4.983859 2.829427 18.672550 0.100225 C 4.426382 4.229049 9.245080 0.126467 C 4.943420 3.840121 4.257760 0.125597 C 5.341143 2.735429 10.384270 0.098588 C 6.834513 1.789412 8.605220 -0.183051 C 6.313193 0.839946 7.558720 0.113351 C 3.514121 8.286486 7.896590 -0.149704 C 3.095908 7.395661 6.918860 -0.145466 C 3.316461 7.664720 5.570370 0.105096 C 6.095855 0.221628 5.244460 -0.135344 C 6.511830 1.111591 6.216210 -0.143819 C 2.930479 6.687658 4.499950 -0.187167 C 5.126423 5.794245 3.722550 0.100225 C 0.336382 4.229049 5.704920 0.126467 C 0.853420 3.840121 10.692240 0.125596 C 1.251143 2.735429 4.565730 0.098588 C 2.744513 1.789412 6.344780 -0.183051 C 2.223193 0.839946 7.391280 0.113351 C -0.575879 8.286486 7.053410 -0.149704 C -0.994092 7.395661 8.031140 -0.145466 C -0.773539 7.664720 9.379630 0.105096 C 2.005855 0.221628 9.705540 -0.135344 C 2.421830 1.111591 8.733790 -0.143819 C -1.159521 6.687658 10.450050 -0.187168 C 1.036423 5.794245 11.227450 0.100225 C 1.593900 4.394623 20.654920 0.126467 C 1.076862 4.783551 25.642240 0.125597 C 0.679139 5.888243 19.515730 0.098587 C -0.814231 6.834260 21.294780 -0.183051 C -0.292911 7.783726 22.341280 0.113351 C 2.506161 0.337186 22.003410 -0.149705 C 2.924374 1.228011 22.981140 -0.145466 C 2.703821 0.958952 24.329630 0.105096 C -0.075573 8.402044 24.655540 -0.135344 C -0.491548 7.512081 23.683790 -0.143819 C 3.089803 1.936014 25.400050 -0.187167 C 0.893859 2.829427 26.177450 0.100225 N 5.644990 4.906007 25.448787 -0.298110 N 4.331225 5.971030 24.091626 0.191797 N 4.311057 3.951367 18.687500 -0.291653 N 6.132963 2.951021 19.256198 0.196219 N 4.902290 5.010353 23.334259 -0.279171 N 6.302934 4.209214 19.566560 -0.275354 N 4.465292 3.717665 10.498787 -0.298110 N 5.779057 2.652642 9.141626 0.191797 N 5.799225 4.672305 3.737500 -0.291653 N 3.977319 5.672651 4.306198 0.196219 N 5.207992 3.613319 8.384259 -0.279171 N 3.807348 4.414458 4.616560 -0.275354 N 0.375292 3.717665 4.451213 -0.298109 N 1.689057 2.652642 5.808374 0.191797 N 1.709225 4.672305 11.212500 -0.291653 N -0.112681 5.672651 10.643802 0.196219 N 1.117992 3.613319 6.565741 -0.279171 N -0.282652 4.414458 10.333440 -0.275354 N 1.554990 4.906007 19.401213 -0.298109 N 0.241225 5.971030 20.758374 0.191797 N 0.221057 3.951367 26.162500 -0.291653 N 2.042963 2.951021 25.593802 0.196219 N 0.812290 5.010353 21.515741 -0.279171 N 2.212934 4.209214 25.283440 -0.275354 O 7.641850 1.038290 29.382431 -0.872373 O 3.967909 8.532261 1.486329 -0.737279 O 4.270224 7.328396 28.747056 -0.878541 O 6.071433 2.226632 27.175213 -0.758239 O 4.741947 0.522595 29.000010 -0.744122 O 7.320713 2.304245 1.999114 -0.816550 O 7.786869 0.021559 27.049035 -0.853745 O 2.468432 7.585382 14.432431 -0.872374 O 6.142373 0.091411 16.436329 -0.737282 O 5.840058 1.295276 13.797056 -0.878543 O 4.038849 6.397040 12.225213 -0.758240 O 5.368335 8.101077 14.050010 -0.744132 O 2.789569 6.319427 16.949114 -0.816550 O 4.483131 -0.021559 12.099035 -0.853750 O -1.621568 7.585382 0.517569 -0.872371 O 2.052373 0.091411 28.413671 -0.737276 O 1.750058 1.295276 1.152944 -0.878544 O -0.051151 6.397040 2.724787 -0.758236 O 1.278335 8.101077 0.899990 -0.744118 O -1.300431 6.319427 27.900886 -0.816548 O 0.393131 -0.021559 2.850965 -0.853742 O 3.551850 1.038290 15.467569 -0.872373 O -0.122091 8.532261 13.463671 -0.737285 O 0.180224 7.328396 16.102944 -0.878548 O 1.981433 2.226632 17.674787 -0.758238 O 0.651947 0.522595 15.849990 -0.744127 O 3.230713 2.304245 12.950886 -0.816550 O 3.696869 0.021559 17.800965 -0.853744 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 Zn 6.611751 4.302867 27.195545 0.842289 106.965662 0.22515061E+04 0.75660759E+05 19.126265 16.145839 0.160318 1.889433 0.997303 49.598925 142.949520 0.419787 0.434190 -1.111474 -0.014466 0.006795 0.070424 0.072215 0.000787 0.052571 0.021941 -0.197935 -0.232317 -0.123128 -0.016969 0.140098 21.030651 17.393094 -1.212547 0.609881 28.897290 0.253811 16.801569 0.075548 2 Zn 3.498531 4.320805 12.245545 0.842287 106.963847 0.22514621E+04 0.75658888E+05 19.126045 16.145678 0.160331 1.889440 0.997303 49.598492 142.947751 0.419790 0.434189 -1.111474 0.014469 -0.006793 0.070435 0.072226 0.000787 -0.052566 -0.021940 -0.197923 -0.232286 -0.123117 -0.016969 0.140086 21.030384 17.392911 -1.212533 -0.609876 28.896830 -0.253803 16.801412 0.075546 3 Zn -0.591469 4.320805 2.704455 0.842288 106.965813 0.22515084E+04 0.75660857E+05 19.126280 16.145844 0.160322 1.889434 0.997303 49.598958 142.949637 0.419787 0.434189 -1.111474 0.014468 -0.006794 -0.070422 0.072214 0.000788 0.052568 0.021941 -0.197934 -0.232319 -0.123125 -0.016973 0.140098 21.030676 17.393106 -1.212546 0.609879 28.897356 0.253806 16.801567 0.075546 4 Zn 2.521751 4.302867 17.654455 0.842286 106.965048 0.22514891E+04 0.75660042E+05 19.126197 16.145781 0.160321 1.889435 0.997303 49.598751 142.948865 0.419788 0.434190 -1.111474 -0.014470 0.006793 -0.070429 0.072220 0.000788 -0.052567 -0.021943 -0.197928 -0.232303 -0.123121 -0.016971 0.140093 21.030577 17.393042 -1.212540 -0.609871 28.897191 -0.253795 16.801499 0.075541 5 Mo 6.052345 0.537772 27.568697 1.388128 202.426186 0.46073901E+04 0.18281977E+06 27.626775 22.397211 0.995048 1.895319 0.997658 93.479928 280.739801 0.378071 0.408286 -1.143281 0.258654 0.192017 0.354553 0.479041 -0.173176 -0.433652 -0.349128 -0.168097 -0.868006 -0.736892 0.318168 0.418724 31.217876 34.714720 -2.491791 -4.967433 28.652963 -8.275108 30.285945 1.871190 6 Mo 7.621143 0.748621 1.313208 2.193477 87.441197 0.15809634E+04 0.48217470E+05 17.927770 14.625211 1.069768 2.093405 0.997626 67.428079 180.019360 0.395831 0.507357 -1.078246 0.015765 0.023739 0.002922 0.028646 -0.005948 0.023894 -0.004681 -0.005368 -0.042446 -0.030515 0.005919 0.024596 20.465763 22.182833 -0.565853 1.463533 17.294511 3.939945 21.919947 0.215872 7 Mo 2.727248 7.113408 29.826745 0.924481 342.910276 0.11045032E+05 0.54541224E+06 38.569279 33.922409 -0.075911 1.551195 0.999715 115.383602 386.746435 0.317476 0.390695 -1.155773 0.166341 0.627525 0.025275 0.649689 -0.286224 -0.290818 0.129986 1.320481 0.245112 -0.766420 -0.045474 0.811894 41.666179 59.906829 0.788093 -13.502051 31.474361 -0.564495 33.617347 3.450633 8 Mo 4.057937 8.085900 12.618697 1.388135 202.425398 0.46073733E+04 0.18281888E+06 27.626668 22.397141 0.995056 1.895323 0.997657 93.479427 280.737868 0.378073 0.408285 -1.143282 -0.258654 -0.192015 0.354549 0.479038 -0.173179 0.433641 0.349126 -0.168098 -0.867964 -0.736877 0.318161 0.418717 31.217738 34.714573 -2.491772 4.967430 28.652781 8.275049 30.285861 1.871184 9 Mo 2.489139 7.875051 16.263208 2.193484 87.440992 0.15809598E+04 0.48217339E+05 17.927757 14.625207 1.069761 2.093404 0.997627 67.427908 180.018936 0.395830 0.507358 -1.078245 -0.015765 -0.023738 0.002922 0.028646 -0.005948 -0.023893 0.004682 -0.005368 -0.042450 -0.030515 0.005919 0.024595 20.465740 22.182807 -0.565853 -1.463538 17.294485 -3.939927 21.919928 0.215866 10 Mo 7.383034 1.510264 14.876745 0.924490 342.905421 0.11044823E+05 0.54539935E+06 38.568971 33.922136 -0.075925 1.551196 0.999715 115.382253 386.740948 0.317476 0.390696 -1.155773 -0.166337 -0.627496 0.025277 0.649660 -0.286222 0.290810 -0.129979 1.320425 0.245086 -0.766388 -0.045479 0.811868 41.665838 59.906311 0.788089 13.501978 31.474041 0.564471 33.617162 3.450618 11 Mo -0.032063 8.085900 2.331303 1.388105 202.429368 0.46074776E+04 0.18282395E+06 27.626866 22.397270 0.995086 1.895326 0.997658 93.481350 280.743793 0.378075 0.408280 -1.143285 -0.258663 -0.192025 -0.354569 0.479060 -0.173180 -0.433680 -0.349133 -0.168094 -0.868073 -0.736927 0.318191 0.418736 31.217989 34.714871 -2.491810 -4.967453 28.653070 -8.275130 30.286025 1.871253 12 Mo -1.600861 7.875051 28.586792 2.193468 87.441628 0.15809738E+04 0.48217853E+05 17.927798 14.625237 1.069780 2.093408 0.997626 67.428339 180.020020 0.395832 0.507356 -1.078247 -0.015766 -0.023738 -0.002922 0.028646 -0.005950 0.023895 -0.004680 -0.005370 -0.042447 -0.030516 0.005919 0.024597 20.465792 22.182859 -0.565856 1.463534 17.294524 3.939951 21.919994 0.215879 13 Mo 3.293034 1.510264 0.073255 0.924490 342.904303 0.11044785E+05 0.54539712E+06 38.568953 33.922126 -0.075933 1.551194 0.999715 115.381959 386.740176 0.317476 0.390697 -1.155771 -0.166346 -0.627486 -0.025290 0.649653 -0.286238 -0.290822 0.129955 1.320402 0.245023 -0.766369 -0.045506 0.811875 41.665821 59.906250 0.788073 -13.501951 31.474125 -0.564505 33.617089 3.450583 14 Mo 1.962345 0.537772 17.281303 1.388098 202.430714 0.46075147E+04 0.18282566E+06 27.626852 22.397252 0.995119 1.895333 0.997658 93.481886 280.744992 0.378078 0.408276 -1.143289 0.258669 0.192029 -0.354579 0.479074 -0.173182 0.433691 0.349134 -0.168089 -0.868100 -0.736940 0.318202 0.418738 31.217973 34.714878 -2.491815 4.967464 28.653030 8.275105 30.286010 1.871288 15 Mo 3.531143 0.748621 13.636792 2.193481 87.441064 0.15809629E+04 0.48217452E+05 17.927754 14.625213 1.069767 2.093405 0.997627 67.427999 180.019161 0.395831 0.507357 -1.078245 0.015765 0.023738 -0.002922 0.028645 -0.005949 -0.023895 0.004682 -0.005368 -0.042450 -0.030516 0.005919 0.024597 20.465729 22.182779 -0.565851 -1.463533 17.294445 -3.939920 21.919962 0.215867 16 Mo -1.362752 7.113408 15.023255 0.924517 342.890742 0.11044215E+05 0.54536220E+06 38.568193 33.921460 -0.075973 1.551195 0.999716 115.378144 386.725466 0.317476 0.390702 -1.155767 0.166345 0.627406 -0.025310 0.649577 -0.286242 0.290826 -0.129906 1.320248 0.244877 -0.766267 -0.045559 0.811825 41.664985 59.904931 0.788035 13.501733 31.473482 0.564483 33.616542 3.450494 17 H 6.218090 3.669372 23.961860 0.104302 0.976704 0.66379794E+01 0.62621673E+02 1.668549 1.539570 -0.829220 2.492926 0.999189 3.447812 9.675172 0.484868 1.339042 -0.696177 0.030018 -0.041575 -0.011494 0.052552 -0.018367 0.002853 0.004400 -0.008874 0.010923 -0.021692 0.004396 0.017295 1.723427 1.715486 -0.464069 -0.141331 2.083129 0.220708 1.371666 -0.000208 18 H 4.995886 5.691624 19.315400 0.097236 1.058565 0.72164290E+01 0.70033630E+02 1.806773 1.639171 -1.019114 2.397695 0.996681 3.709412 10.816800 0.452027 1.396232 -0.683841 -0.014133 0.047511 0.002373 0.049625 -0.006466 0.015039 0.004771 -0.002242 -0.063408 -0.028477 0.009899 0.018578 1.888046 1.527062 -0.255139 -0.008718 2.710285 0.244431 1.426791 0.001396 19 H 4.498571 6.442745 26.030940 0.100277 1.246168 0.93125084E+01 0.97379067E+02 2.063683 1.896662 -1.779293 2.024939 0.990100 4.474009 14.032775 0.404355 1.448587 -0.670239 0.002075 0.016433 0.043034 0.046111 0.006153 0.008603 0.001132 0.008905 0.060218 -0.017882 -0.005035 0.022917 2.119233 1.711374 -0.175540 -0.179894 2.123440 0.681221 2.522885 0.011518 20 H 2.579631 6.282345 23.166520 0.123083 1.026969 0.80105302E+01 0.80543217E+02 1.825724 1.762507 -1.555249 2.140447 0.989996 4.135845 12.655362 0.418896 1.454226 -0.670638 -0.020422 -0.012224 -0.015338 0.028315 -0.002283 0.001420 0.000381 0.000520 0.001001 -0.002945 0.000462 0.002483 1.853605 2.101286 0.385122 0.281566 1.792023 0.103117 1.667507 -0.000552 21 H 2.882064 7.344781 24.278800 0.104066 1.282894 0.10816815E+02 0.11672225E+03 2.062231 2.002437 -1.806742 2.001748 0.987468 4.578634 14.305667 0.408321 1.390111 -0.681250 -0.016128 0.008721 0.001486 0.018394 -0.004840 -0.001411 -0.023776 0.014843 -0.059579 -0.035225 0.014291 0.020933 2.075474 2.046327 -0.287507 -0.323814 2.049820 0.268386 2.130277 0.014904 22 H 6.746898 0.535530 23.740600 0.107599 1.011921 0.76837172E+01 0.75879442E+02 1.755003 1.691752 -1.260361 2.276907 0.993900 3.870624 11.450621 0.444038 1.396797 -0.682582 0.013474 0.009547 0.029634 0.033924 0.011331 0.011659 0.002102 -0.019124 -0.001437 -0.019804 0.001765 0.018039 1.755526 1.495443 0.057949 0.128507 1.568143 0.154309 2.202990 0.004916 23 H 7.446882 2.012765 22.117030 0.113667 0.960526 0.70343101E+01 0.67425112E+02 1.655482 1.589666 -0.953859 2.429133 0.997970 3.529689 10.030351 0.474334 1.347168 -0.694142 0.017270 0.028558 0.011730 0.035376 0.008936 0.003100 0.000769 -0.011452 0.032207 -0.016188 0.004524 0.011664 1.674671 1.533045 0.341592 0.076827 2.058013 0.138307 1.432954 -0.000553 24 H 3.871144 8.196800 19.297460 0.124036 0.932505 0.67160854E+01 0.64438524E+02 1.699028 1.610058 -1.271912 2.287937 0.994049 3.744939 11.093264 0.441040 1.447433 -0.673284 -0.012099 -0.008023 -0.035540 0.038391 0.007905 0.002043 -0.000473 -0.024627 0.021291 -0.018353 0.007265 0.011088 1.727787 1.404608 0.051790 0.162476 1.542691 0.103736 2.236061 0.000255 25 H 3.179942 6.720428 20.915050 0.106362 0.932676 0.67947138E+01 0.65338468E+02 1.687871 1.610293 -1.276889 2.271339 0.993263 3.861308 11.425325 0.445080 1.431101 -0.675656 -0.016503 -0.027428 -0.013076 0.034577 0.009234 0.000499 0.000787 -0.011854 0.028427 -0.015710 0.005987 0.009724 1.718082 1.644535 0.410522 0.101354 2.034965 0.187378 1.474747 -0.000492 26 H -0.168562 2.371510 19.695130 0.126537 1.015695 0.77149123E+01 0.76835117E+02 1.819233 1.735698 -1.478391 2.184861 0.990055 4.008784 12.203077 0.419980 1.464363 -0.669561 0.028861 0.012612 0.009372 0.032861 0.006987 0.006764 -0.006170 0.018837 -0.006248 -0.015642 0.001410 0.014231 1.856859 2.255820 0.387541 0.148528 1.790632 0.060665 1.524125 0.002082 27 H 7.325196 1.459988 18.615740 0.113128 1.210464 0.97144724E+01 0.10281507E+03 2.043094 1.942034 -1.801077 2.007619 0.989004 4.621053 14.653175 0.397505 1.455881 -0.668396 -0.007567 -0.013839 -0.025716 0.030168 0.019060 0.000413 0.010404 -0.001925 0.033602 -0.026008 0.005297 0.020711 2.085091 1.797898 -0.114778 -0.233473 1.960406 0.414917 2.496969 0.015303 28 H 4.674313 2.040361 18.289830 0.123684 0.931304 0.62770838E+01 0.59403888E+02 1.716404 1.570582 -1.288949 2.280337 0.994150 3.755314 11.161958 0.439192 1.473651 -0.668163 -0.019926 -0.040665 -0.025394 0.051918 -0.006020 0.011431 0.007526 -0.001488 -0.021026 -0.018593 0.007999 0.010594 1.776544 1.544712 0.327200 0.228197 2.212257 0.451399 1.572664 -0.001212 29 H 3.892192 4.954300 9.011860 0.104302 0.976704 0.66379821E+01 0.62621708E+02 1.668550 1.539570 -0.829221 2.492925 0.999189 3.447813 9.675177 0.484867 1.339042 -0.696177 -0.030018 0.041575 -0.011494 0.052552 -0.018367 -0.002853 -0.004400 -0.008874 0.010923 -0.021692 0.004396 0.017295 1.723428 1.715487 -0.464069 0.141331 2.083130 -0.220708 1.371666 -0.000209 30 H 5.114396 2.932048 4.365400 0.097236 1.058564 0.72164185E+01 0.70033504E+02 1.806771 1.639170 -1.019113 2.397695 0.996681 3.709409 10.816789 0.452027 1.396232 -0.683841 0.014133 -0.047511 0.002373 0.049626 -0.006466 -0.015039 -0.004771 -0.002242 -0.063408 -0.028477 0.009899 0.018578 1.888045 1.527061 -0.255138 0.008718 2.710284 -0.244431 1.426790 0.001399 31 H 5.611711 2.180927 11.080940 0.100277 1.246168 0.93125040E+01 0.97378990E+02 2.063681 1.896661 -1.779292 2.024940 0.990100 4.474004 14.032748 0.404355 1.448586 -0.670240 -0.002075 -0.016433 0.043034 0.046111 0.006153 -0.008603 -0.001132 0.008905 0.060218 -0.017882 -0.005035 0.022917 2.119231 1.711373 -0.175540 0.179894 2.123438 -0.681220 2.522883 0.011515 32 H 7.530651 2.341327 8.216520 0.123083 1.026969 0.80105319E+01 0.80543234E+02 1.825724 1.762507 -1.555249 2.140447 0.989996 4.135845 12.655360 0.418897 1.454225 -0.670638 0.020422 0.012224 -0.015338 0.028315 -0.002283 -0.001420 -0.000381 0.000520 0.001001 -0.002945 0.000462 0.002483 1.853605 2.101286 0.385122 -0.281566 1.792022 -0.103117 1.667507 -0.000552 33 H 7.228218 1.278891 9.328800 0.104067 1.282887 0.10816739E+02 0.11672123E+03 2.062224 2.002431 -1.806734 2.001752 0.987468 4.578616 14.305599 0.408322 1.390112 -0.681250 0.016128 -0.008721 0.001486 0.018395 -0.004840 0.001411 0.023776 0.014842 -0.059578 -0.035224 0.014291 0.020933 2.075468 2.046320 -0.287505 0.323812 2.049813 -0.268385 2.130270 0.014902 34 H 3.363384 8.088142 8.790600 0.107599 1.011916 0.76836624E+01 0.75878755E+02 1.754996 1.691746 -1.260352 2.276912 0.993900 3.870607 11.450554 0.444039 1.396797 -0.682582 -0.013474 -0.009547 0.029634 0.033924 0.011331 -0.011659 -0.002102 -0.019124 -0.001437 -0.019803 0.001765 0.018038 1.755519 1.495438 0.057949 -0.128507 1.568137 -0.154308 2.202981 0.004915 35 H 2.663400 6.610907 7.167030 0.113668 0.960526 0.70343045E+01 0.67425041E+02 1.655481 1.589665 -0.953858 2.429134 0.997970 3.529687 10.030342 0.474334 1.347167 -0.694142 -0.017270 -0.028558 0.011730 0.035376 0.008936 -0.003100 -0.000769 -0.011453 0.032207 -0.016188 0.004524 0.011664 1.674669 1.533044 0.341591 -0.076827 2.058011 -0.138307 1.432953 -0.000553 36 H 6.239138 0.426872 4.347460 0.124036 0.932503 0.67160725E+01 0.64438372E+02 1.699027 1.610057 -1.271911 2.287938 0.994049 3.744936 11.093255 0.441040 1.447434 -0.673284 0.012099 0.008023 -0.035540 0.038391 0.007905 -0.002043 0.000473 -0.024627 0.021291 -0.018353 0.007265 0.011088 1.727786 1.404608 0.051790 -0.162476 1.542690 -0.103736 2.236059 0.000258 37 H 6.930340 1.903244 5.965050 0.106362 0.932677 0.67947191E+01 0.65338529E+02 1.687872 1.610294 -1.276889 2.271339 0.993263 3.861309 11.425327 0.445080 1.431100 -0.675656 0.016503 0.027428 -0.013075 0.034577 0.009234 -0.000499 -0.000787 -0.011854 0.028427 -0.015710 0.005987 0.009724 1.718083 1.644535 0.410522 -0.101354 2.034965 -0.187378 1.474747 -0.000490 38 H 2.098844 6.252162 4.745130 0.126537 1.015698 0.77149405E+01 0.76835464E+02 1.819236 1.735700 -1.478393 2.184860 0.990055 4.008791 12.203101 0.419980 1.464361 -0.669561 -0.028861 -0.012612 0.009372 0.032861 0.006987 -0.006764 0.006170 0.018837 -0.006248 -0.015641 0.001410 0.014231 1.856862 2.255824 0.387542 -0.148529 1.790634 -0.060665 1.524127 0.002085 39 H 2.785086 7.163684 3.665740 0.113128 1.210462 0.97144600E+01 0.10281492E+03 2.043094 1.942034 -1.801079 2.007618 0.989004 4.621052 14.653176 0.397505 1.455882 -0.668396 0.007567 0.013840 -0.025716 0.030168 0.019060 -0.000413 -0.010405 -0.001925 0.033601 -0.026008 0.005296 0.020712 2.085090 1.797897 -0.114778 0.233473 1.960405 -0.414917 2.496969 0.015307 40 H 5.435969 6.583311 3.339830 0.123684 0.931307 0.62771032E+01 0.59404113E+02 1.716406 1.570584 -1.288952 2.280335 0.994150 3.755319 11.161974 0.439192 1.473650 -0.668163 0.019926 0.040665 -0.025394 0.051918 -0.006020 -0.011431 -0.007526 -0.001488 -0.021026 -0.018593 0.007999 0.010594 1.776547 1.544714 0.327200 -0.228198 2.212260 -0.451400 1.572666 -0.001208 41 H -0.197808 4.954300 5.938140 0.104302 0.976703 0.66379753E+01 0.62621626E+02 1.668549 1.539569 -0.829220 2.492926 0.999189 3.447811 9.675169 0.484868 1.339042 -0.696177 -0.030018 0.041575 0.011494 0.052552 -0.018367 0.002853 0.004400 -0.008874 0.010923 -0.021692 0.004396 0.017295 1.723427 1.715486 -0.464069 -0.141331 2.083128 0.220708 1.371666 -0.000208 42 H 1.024396 2.932048 10.584600 0.097236 1.058564 0.72164199E+01 0.70033510E+02 1.806770 1.639169 -1.019112 2.397696 0.996681 3.709408 10.816780 0.452027 1.396231 -0.683841 0.014133 -0.047511 -0.002372 0.049625 -0.006466 0.015039 0.004771 -0.002242 -0.063408 -0.028477 0.009899 0.018578 1.888043 1.527060 -0.255138 -0.008718 2.710281 0.244431 1.426789 0.001396 43 H 1.521711 2.180927 3.869060 0.100277 1.246177 0.93125912E+01 0.97380144E+02 2.063692 1.896670 -1.779300 2.024935 0.990100 4.474029 14.032850 0.404354 1.448585 -0.670240 -0.002075 -0.016433 -0.043034 0.046111 0.006153 0.008603 0.001131 0.008905 0.060218 -0.017883 -0.005034 0.022917 2.119242 1.711381 -0.175542 -0.179895 2.123449 0.681225 2.522897 0.011518 44 H 3.440651 2.341327 6.733480 0.123083 1.026969 0.80105349E+01 0.80543272E+02 1.825724 1.762507 -1.555250 2.140446 0.989996 4.135846 12.655364 0.418897 1.454225 -0.670638 0.020422 0.012224 0.015338 0.028315 -0.002283 0.001420 0.000381 0.000520 0.001001 -0.002945 0.000462 0.002483 1.853606 2.101287 0.385122 0.281566 1.792023 0.103117 1.667508 -0.000551 45 H 3.138218 1.278891 5.621200 0.104066 1.282893 0.10816807E+02 0.11672215E+03 2.062231 2.002437 -1.806741 2.001748 0.987468 4.578634 14.305671 0.408321 1.390112 -0.681250 0.016128 -0.008721 -0.001486 0.018395 -0.004840 -0.001411 -0.023776 0.014843 -0.059579 -0.035225 0.014291 0.020933 2.075474 2.046327 -0.287507 -0.323814 2.049820 0.268386 2.130277 0.014904 46 H -0.726616 8.088142 6.159400 0.107599 1.011924 0.76837404E+01 0.75879735E+02 1.755006 1.691755 -1.260365 2.276905 0.993900 3.870632 11.450653 0.444037 1.396798 -0.682582 -0.013474 -0.009547 -0.029634 0.033924 0.011331 0.011659 0.002102 -0.019124 -0.001438 -0.019804 0.001765 0.018039 1.755529 1.495446 0.057950 0.128508 1.568146 0.154309 2.202994 0.004916 47 H -1.426600 6.610907 7.782970 0.113668 0.960527 0.70343174E+01 0.67425200E+02 1.655482 1.589667 -0.953861 2.429133 0.997970 3.529691 10.030358 0.474334 1.347167 -0.694142 -0.017270 -0.028558 -0.011730 0.035376 0.008936 0.003100 0.000769 -0.011452 0.032207 -0.016188 0.004524 0.011664 1.674671 1.533046 0.341592 0.076827 2.058014 0.138307 1.432954 -0.000553 48 H 2.149138 0.426872 10.602540 0.124035 0.932507 0.67161027E+01 0.64438734E+02 1.699031 1.610061 -1.271916 2.287935 0.994049 3.744944 11.093284 0.441040 1.447433 -0.673284 0.012099 0.008023 0.035540 0.038391 0.007905 0.002042 -0.000473 -0.024627 0.021291 -0.018353 0.007265 0.011088 1.727790 1.404610 0.051790 0.162477 1.542693 0.103736 2.236066 0.000256 49 H 2.840340 1.903244 8.984950 0.106362 0.932676 0.67947150E+01 0.65338482E+02 1.687871 1.610294 -1.276889 2.271339 0.993263 3.861308 11.425325 0.445080 1.431101 -0.675656 0.016503 0.027428 0.013076 0.034577 0.009234 0.000499 0.000787 -0.011854 0.028427 -0.015710 0.005987 0.009724 1.718082 1.644535 0.410522 0.101354 2.034965 0.187378 1.474747 -0.000491 50 H 6.188844 6.252162 10.204870 0.126537 1.015696 0.77149202E+01 0.76835194E+02 1.819232 1.735697 -1.478388 2.184862 0.990055 4.008781 12.203056 0.419981 1.464359 -0.669561 -0.028861 -0.012612 -0.009372 0.032861 0.006986 0.006764 -0.006170 0.018836 -0.006248 -0.015641 0.001410 0.014231 1.856858 2.255819 0.387541 0.148528 1.790631 0.060665 1.524124 0.002083 51 H -1.304914 7.163684 11.284260 0.113128 1.210450 0.97143291E+01 0.10281315E+03 2.043079 1.942020 -1.801066 2.007626 0.989004 4.621011 14.653004 0.397506 1.455881 -0.668396 0.007567 0.013839 0.025716 0.030168 0.019059 0.000413 0.010404 -0.001925 0.033602 -0.026007 0.005296 0.020711 2.085075 1.797884 -0.114776 -0.233470 1.960391 0.414912 2.496949 0.015305 52 H 1.345969 6.583311 11.610170 0.123683 0.931310 0.62771232E+01 0.59404337E+02 1.716408 1.570585 -1.288952 2.280334 0.994150 3.755321 11.161976 0.439192 1.473648 -0.668163 0.019925 0.040665 0.025394 0.051918 -0.006020 0.011431 0.007526 -0.001488 -0.021025 -0.018592 0.007998 0.010594 1.776549 1.544716 0.327201 0.228198 2.212264 0.451402 1.572667 -0.001210 53 H 2.128090 3.669372 20.888140 0.104302 0.976703 0.66379747E+01 0.62621618E+02 1.668549 1.539569 -0.829220 2.492926 0.999189 3.447811 9.675168 0.484868 1.339042 -0.696177 0.030018 -0.041575 0.011494 0.052552 -0.018367 -0.002853 -0.004400 -0.008874 0.010923 -0.021692 0.004396 0.017295 1.723426 1.715486 -0.464069 0.141331 2.083128 -0.220708 1.371665 -0.000210 54 H 0.905886 5.691624 25.534600 0.097236 1.058564 0.72164129E+01 0.70033430E+02 1.806770 1.639169 -1.019112 2.397696 0.996681 3.709407 10.816779 0.452027 1.396232 -0.683841 -0.014133 0.047511 -0.002372 0.049626 -0.006466 -0.015039 -0.004771 -0.002242 -0.063408 -0.028477 0.009899 0.018578 1.888043 1.527060 -0.255138 0.008718 2.710281 -0.244431 1.426789 0.001399 55 H 0.408571 6.442745 18.819060 0.100278 1.246179 0.93126071E+01 0.97380351E+02 2.063693 1.896671 -1.779300 2.024934 0.990100 4.474031 14.032859 0.404354 1.448585 -0.670240 0.002075 0.016432 -0.043034 0.046111 0.006153 -0.008603 -0.001131 0.008905 0.060218 -0.017883 -0.005034 0.022917 2.119244 1.711382 -0.175542 0.179895 2.123451 -0.681226 2.522899 0.011514 56 H -1.510369 6.282345 21.683480 0.123083 1.026968 0.80105257E+01 0.80543158E+02 1.825723 1.762506 -1.555250 2.140446 0.989996 4.135844 12.655357 0.418897 1.454225 -0.670638 -0.020422 -0.012224 0.015338 0.028315 -0.002283 -0.001420 -0.000381 0.000520 0.001001 -0.002945 0.000462 0.002483 1.853605 2.101286 0.385122 -0.281566 1.792022 -0.103117 1.667507 -0.000552 57 H -1.207936 7.344781 20.571200 0.104067 1.282887 0.10816746E+02 0.11672133E+03 2.062225 2.002432 -1.806735 2.001752 0.987468 4.578620 14.305616 0.408322 1.390113 -0.681250 -0.016128 0.008721 -0.001486 0.018395 -0.004840 0.001412 0.023776 0.014842 -0.059578 -0.035224 0.014291 0.020933 2.075468 2.046321 -0.287505 0.323812 2.049814 -0.268385 2.130270 0.014901 58 H 2.656898 0.535530 21.109400 0.107599 1.011921 0.76837175E+01 0.75879456E+02 1.755004 1.691753 -1.260363 2.276906 0.993900 3.870626 11.450633 0.444037 1.396799 -0.682582 0.013474 0.009547 -0.029634 0.033924 0.011331 -0.011659 -0.002102 -0.019124 -0.001438 -0.019804 0.001765 0.018039 1.755526 1.495444 0.057950 -0.128508 1.568144 -0.154309 2.202991 0.004913 59 H 3.356882 2.012765 22.732970 0.113667 0.960526 0.70343066E+01 0.67425066E+02 1.655481 1.589666 -0.953858 2.429134 0.997970 3.529688 10.030345 0.474334 1.347167 -0.694142 0.017270 0.028558 -0.011730 0.035376 0.008936 -0.003100 -0.000769 -0.011453 0.032207 -0.016188 0.004524 0.011664 1.674670 1.533045 0.341591 -0.076827 2.058011 -0.138307 1.432953 -0.000553 60 H -0.218856 8.196800 25.552540 0.124035 0.932505 0.67160877E+01 0.64438552E+02 1.699029 1.610059 -1.271913 2.287936 0.994049 3.744940 11.093268 0.441040 1.447433 -0.673284 -0.012099 -0.008023 0.035540 0.038391 0.007905 -0.002043 0.000473 -0.024627 0.021291 -0.018353 0.007265 0.011088 1.727787 1.404609 0.051790 -0.162476 1.542692 -0.103736 2.236062 0.000258 61 H -0.910058 6.720428 23.934950 0.106362 0.932677 0.67947201E+01 0.65338539E+02 1.687872 1.610294 -1.276889 2.271339 0.993263 3.861309 11.425326 0.445080 1.431100 -0.675656 -0.016503 -0.027428 0.013076 0.034577 0.009234 -0.000499 -0.000787 -0.011854 0.028427 -0.015710 0.005987 0.009724 1.718083 1.644535 0.410522 -0.101354 2.034965 -0.187378 1.474747 -0.000491 62 H 3.921438 2.371510 25.154870 0.126536 1.015698 0.77149401E+01 0.76835457E+02 1.819236 1.735701 -1.478392 2.184860 0.990055 4.008790 12.203097 0.419980 1.464362 -0.669561 0.028861 0.012612 -0.009372 0.032861 0.006987 -0.006764 0.006170 0.018837 -0.006248 -0.015641 0.001410 0.014231 1.856862 2.255824 0.387542 -0.148529 1.790634 -0.060665 1.524127 0.002085 63 H 3.235196 1.459988 26.234260 0.113127 1.210456 0.97143916E+01 0.10281400E+03 2.043087 1.942027 -1.801073 2.007622 0.989004 4.621033 14.653098 0.397505 1.455883 -0.668396 -0.007567 -0.013840 0.025716 0.030168 0.019060 -0.000413 -0.010404 -0.001925 0.033601 -0.026008 0.005296 0.020711 2.085083 1.797891 -0.114777 0.233471 1.960398 -0.414915 2.496959 0.015308 64 H 0.584313 2.040361 26.560170 0.123683 0.931309 0.62771214E+01 0.59404322E+02 1.716409 1.570586 -1.288954 2.280333 0.994150 3.755323 11.161986 0.439192 1.473649 -0.668163 -0.019925 -0.040665 0.025394 0.051918 -0.006020 -0.011431 -0.007526 -0.001488 -0.021026 -0.018592 0.007998 0.010594 1.776549 1.544716 0.327201 -0.228198 2.212264 -0.451401 1.572668 -0.001208 65 C 5.683900 4.394623 24.195080 0.126467 24.203301 0.33201508E+03 0.73694156E+04 7.503207 6.263190 0.076067 2.040204 0.998886 26.483243 76.405193 0.622825 0.443062 -1.037520 -0.005755 0.016863 0.036560 0.040671 0.011612 -0.020667 0.008984 -0.023884 -0.041517 -0.034413 0.010823 0.023590 7.972219 7.315926 -3.114282 0.415803 9.198924 0.686918 7.401807 0.000048 66 C 5.166862 4.783551 19.207760 0.125596 25.823235 0.32646518E+03 0.72714580E+04 8.043103 6.338721 -0.103449 1.985120 0.997455 27.043654 80.145767 0.595832 0.461528 -1.019116 -0.021075 -0.032871 -0.010725 0.040493 -0.005198 0.001262 0.001789 -0.028810 -0.081769 -0.027392 -0.001593 0.028985 8.840106 8.598699 -1.161305 1.524743 12.792743 1.496996 5.128877 0.007839 67 C 4.769139 5.888243 25.334270 0.098588 25.671208 0.34324518E+03 0.77398922E+04 7.999293 6.493979 -0.280385 1.927737 0.996926 27.413415 81.684098 0.589559 0.460732 -1.019781 0.048935 -0.033007 0.014752 0.060842 0.037905 0.003899 -0.000923 0.016376 0.004945 -0.039845 0.001725 0.038121 8.632237 7.173282 -2.468842 1.172132 8.170491 1.163713 10.552938 0.007150 68 C 3.275769 6.834260 23.555220 -0.183051 29.607695 0.42079590E+03 0.99501577E+04 8.583942 6.965868 -0.627687 1.802494 0.994136 30.221252 91.188020 0.599015 0.432424 -1.039633 0.062394 -0.014382 -0.015551 0.065892 -0.035888 0.022230 -0.026043 0.024904 -0.049129 -0.037975 -0.022665 0.060640 9.650113 9.320264 -1.052354 0.608836 10.358597 -3.533649 9.271479 0.006803 69 C 3.797089 7.783726 22.508720 0.113351 30.142067 0.41852383E+03 0.97800130E+04 8.738398 7.057563 -0.104538 1.990324 0.999438 26.597646 77.096015 0.587308 0.446294 -1.042327 -0.014153 -0.022670 0.025411 0.036878 0.019948 -0.018386 -0.038422 -0.004946 0.015071 -0.036197 -0.017323 0.053520 9.683641 6.199625 2.702885 -0.500172 11.106885 -2.965478 11.744412 0.000474 70 C 6.596161 0.337186 22.846590 -0.149704 30.655575 0.46190986E+03 0.11094958E+05 8.625453 7.278108 -0.011995 1.969139 0.998561 30.316900 89.928698 0.592962 0.430042 -1.049038 0.021254 0.020266 -0.028313 0.040794 0.000583 0.017061 0.008750 0.004150 0.033155 -0.017089 -0.007103 0.024193 9.151888 6.322994 2.749412 -0.379556 11.044215 -1.722687 10.088455 0.003424 71 C 7.014374 1.228011 21.868860 -0.145466 30.224038 0.44954908E+03 0.10681662E+05 8.444333 7.099544 0.246950 2.054209 0.999471 29.636428 86.284261 0.613097 0.420451 -1.059259 -0.007043 -0.024329 0.028459 0.038097 0.011473 0.011877 0.003991 -0.024826 -0.048450 -0.023689 -0.002902 0.026591 8.922211 5.763464 2.091624 -0.067696 9.765600 -1.946498 11.237568 -0.000131 72 C 6.793821 0.958952 20.520370 0.105096 31.255387 0.42039201E+03 0.98340040E+04 8.949124 7.068834 -0.039064 2.006952 0.999485 26.763809 77.602769 0.587432 0.445731 -1.042720 0.002665 0.026667 -0.023119 0.035393 0.029405 0.000181 -0.041865 -0.025725 0.057301 -0.051483 -0.006949 0.058431 10.021597 5.686643 2.270399 -0.059237 12.335313 -3.562449 12.042834 0.003035 73 C 4.014427 8.402044 20.194460 -0.135344 31.438711 0.44395929E+03 0.10555218E+05 8.792209 7.138993 0.015435 1.990103 0.997826 29.601023 87.264574 0.598439 0.430489 -1.049106 -0.035623 -0.019658 0.028232 0.049522 -0.012018 0.028491 -0.002988 -0.001830 0.047733 -0.030708 -0.005826 0.036534 9.596829 6.085970 2.779284 -0.221568 11.824912 -2.134640 10.879604 0.002334 74 C 3.598452 7.512081 21.166210 -0.143819 31.349384 0.45792056E+03 0.10962119E+05 8.754566 7.232074 0.036593 1.991043 0.997981 29.895279 88.181614 0.597358 0.428319 -1.051356 0.002691 0.028527 -0.032748 0.043514 0.009265 0.010287 0.006237 -0.002698 -0.034432 -0.016655 -0.002770 0.019425 9.424496 6.272800 2.456670 -0.143926 9.902417 -1.798025 12.098270 -0.000289 75 C 7.179803 1.936014 19.449950 -0.187168 30.739816 0.43576337E+03 0.10402875E+05 8.861508 7.133926 -0.655171 1.789897 0.995100 30.573421 92.935740 0.585822 0.437963 -1.035497 -0.079151 0.036780 0.023028 0.090266 0.017876 0.033784 -0.004553 0.000837 -0.042889 -0.043077 0.005936 0.037141 9.959488 9.164495 -1.493405 -0.275565 11.666055 -2.681723 9.047914 0.017267 76 C 4.983859 2.829427 18.672550 0.100225 25.103912 0.31063743E+03 0.67930637E+04 7.794003 6.109291 0.144011 2.090546 0.996924 25.643026 73.855108 0.621634 0.450567 -1.031359 -0.021226 0.043467 0.005992 0.048742 0.005469 -0.001155 0.013731 -0.016814 0.005307 -0.013874 -0.005247 0.019120 8.578954 8.978355 -0.394446 2.489046 10.965961 1.829093 5.792545 0.006252 77 C 4.426382 4.229049 9.245080 0.126467 24.203311 0.33201524E+03 0.73694202E+04 7.503210 6.263192 0.076064 2.040202 0.998886 26.483251 76.405227 0.622825 0.443062 -1.037520 0.005755 -0.016863 0.036561 0.040671 0.011613 0.020667 -0.008984 -0.023884 -0.041518 -0.034413 0.010823 0.023590 7.972222 7.315928 -3.114283 -0.415803 9.198928 -0.686919 7.401810 0.000046 78 C 4.943420 3.840121 4.257760 0.125597 25.823163 0.32646411E+03 0.72714268E+04 8.043085 6.338708 -0.103442 1.985123 0.997455 27.043589 80.145487 0.595833 0.461527 -1.019116 0.021075 0.032871 -0.010725 0.040493 -0.005198 -0.001262 -0.001789 -0.028810 -0.081765 -0.027391 -0.001593 0.028984 8.840086 8.598679 -1.161302 -1.524739 12.792714 -1.496992 5.128866 0.007846 79 C 5.341143 2.735429 10.384270 0.098588 25.671202 0.34324506E+03 0.77398879E+04 7.999289 6.493976 -0.280381 1.927738 0.996926 27.413403 81.684023 0.589559 0.460732 -1.019781 -0.048935 0.033007 0.014752 0.060842 0.037905 -0.003899 0.000923 0.016376 0.004947 -0.039846 0.001725 0.038120 8.632232 7.173278 -2.468839 -1.172129 8.170483 -1.163715 10.552935 0.007146 80 C 6.834513 1.789412 8.605220 -0.183051 29.607721 0.42079637E+03 0.99501711E+04 8.583948 6.965873 -0.627685 1.802494 0.994137 30.221259 91.188043 0.599014 0.432425 -1.039633 -0.062395 0.014382 -0.015550 0.065892 -0.035888 -0.022230 0.026043 0.024903 -0.049128 -0.037975 -0.022665 0.060640 9.650119 9.320269 -1.052354 -0.608838 10.358602 3.533655 9.271486 0.006802 81 C 6.313193 0.839946 7.558720 0.113351 30.142062 0.41852376E+03 0.97800107E+04 8.738397 7.057562 -0.104538 1.990324 0.999438 26.597642 77.095997 0.587309 0.446294 -1.042327 0.014153 0.022670 0.025411 0.036878 0.019948 0.018386 0.038422 -0.004946 0.015071 -0.036196 -0.017323 0.053520 9.683639 6.199624 2.702884 0.500172 11.106883 2.965479 11.744410 0.000475 82 C 3.514121 8.286486 7.896590 -0.149704 30.655539 0.46190923E+03 0.11094938E+05 8.625445 7.278102 -0.011990 1.969141 0.998561 30.316863 89.928539 0.592962 0.430042 -1.049039 -0.021255 -0.020266 -0.028313 0.040793 0.000582 -0.017060 -0.008750 0.004150 0.033155 -0.017089 -0.007103 0.024192 9.151880 6.322990 2.749409 0.379557 11.044206 1.722686 10.088443 0.003424 83 C 3.095908 7.395661 6.918860 -0.145466 30.224030 0.44954899E+03 0.10681660E+05 8.444332 7.099544 0.246951 2.054209 0.999471 29.636423 86.284242 0.613097 0.420451 -1.059259 0.007042 0.024329 0.028459 0.038098 0.011473 -0.011877 -0.003992 -0.024826 -0.048449 -0.023688 -0.002903 0.026591 8.922209 5.763464 2.091624 0.067696 9.765599 1.946496 11.237564 -0.000130 84 C 3.316461 7.664720 5.570370 0.105096 31.255409 0.42039240E+03 0.98340161E+04 8.949130 7.068839 -0.039068 2.006950 0.999485 26.763825 77.602841 0.587432 0.445731 -1.042720 -0.002666 -0.026666 -0.023119 0.035393 0.029406 -0.000181 0.041865 -0.025726 0.057302 -0.051483 -0.006949 0.058432 10.021603 5.686647 2.270401 0.059238 12.335322 3.562452 12.042839 0.003038 85 C 6.095855 0.221628 5.244460 -0.135344 31.438719 0.44395947E+03 0.10555224E+05 8.792211 7.138995 0.015434 1.990103 0.997826 29.601029 87.264602 0.598439 0.430489 -1.049106 0.035622 0.019658 0.028232 0.049522 -0.012018 -0.028491 0.002988 -0.001830 0.047734 -0.030708 -0.005826 0.036534 9.596831 6.085972 2.779286 0.221569 11.824915 2.134641 10.879604 0.002339 86 C 6.511830 1.111591 6.216210 -0.143819 31.349394 0.45792077E+03 0.10962125E+05 8.754567 7.232075 0.036594 1.991043 0.997981 29.895288 88.181643 0.597358 0.428318 -1.051356 -0.002692 -0.028527 -0.032748 0.043514 0.009265 -0.010287 -0.006237 -0.002698 -0.034432 -0.016655 -0.002771 0.019425 9.424497 6.272801 2.456671 0.143926 9.902418 1.798026 12.098270 -0.000286 87 C 2.930479 6.687658 4.499950 -0.187167 30.739804 0.43576321E+03 0.10402870E+05 8.861505 7.133924 -0.655172 1.789896 0.995100 30.573417 92.935725 0.585822 0.437963 -1.035497 0.079151 -0.036780 0.023029 0.090266 0.017876 -0.033785 0.004553 0.000837 -0.042890 -0.043077 0.005936 0.037141 9.959484 9.164493 -1.493400 0.275565 11.666049 2.681722 9.047911 0.017273 88 C 5.126423 5.794245 3.722550 0.100225 25.103899 0.31063720E+03 0.67930565E+04 7.793998 6.109287 0.144014 2.090547 0.996924 25.643013 73.855036 0.621635 0.450566 -1.031360 0.021226 -0.043467 0.005992 0.048742 0.005469 0.001155 -0.013730 -0.016815 0.005308 -0.013874 -0.005246 0.019120 8.578948 8.978349 -0.394447 -2.489044 10.965955 -1.829092 5.792541 0.006259 89 C 0.336382 4.229049 5.704920 0.126467 24.203301 0.33201507E+03 0.73694151E+04 7.503206 6.263189 0.076068 2.040204 0.998886 26.483241 76.405181 0.622825 0.443062 -1.037520 0.005754 -0.016863 -0.036560 0.040671 0.011612 -0.020667 0.008984 -0.023884 -0.041517 -0.034413 0.010823 0.023590 7.972219 7.315926 -3.114283 0.415803 9.198926 0.686918 7.401806 0.000048 90 C 0.853420 3.840121 10.692240 0.125596 25.823190 0.32646462E+03 0.72714403E+04 8.043087 6.338712 -0.103439 1.985123 0.997455 27.043610 80.145540 0.595833 0.461527 -1.019116 0.021075 0.032871 0.010726 0.040493 -0.005198 0.001261 0.001789 -0.028811 -0.081765 -0.027391 -0.001593 0.028984 8.840086 8.598680 -1.161298 1.524740 12.792708 1.496993 5.128869 0.007839 91 C 1.251143 2.735429 4.565730 0.098588 25.671232 0.34324542E+03 0.77399000E+04 7.999299 6.493982 -0.280389 1.927735 0.996926 27.413443 81.684222 0.589558 0.460732 -1.019780 -0.048936 0.033007 -0.014752 0.060842 0.037905 0.003900 -0.000923 0.016376 0.004946 -0.039846 0.001725 0.038121 8.632245 7.173287 -2.468845 1.172131 8.170500 1.163717 10.552948 0.007150 92 C 2.744513 1.789412 6.344780 -0.183051 29.607701 0.42079602E+03 0.99501614E+04 8.583944 6.965869 -0.627687 1.802494 0.994136 30.221258 91.188047 0.599014 0.432424 -1.039633 -0.062394 0.014382 0.015551 0.065892 -0.035888 0.022230 -0.026043 0.024904 -0.049129 -0.037975 -0.022665 0.060640 9.650115 9.320266 -1.052354 0.608837 10.358599 -3.533651 9.271481 0.006803 93 C 2.223193 0.839946 7.391280 0.113351 30.142080 0.41852402E+03 0.97800184E+04 8.738400 7.057564 -0.104538 1.990324 0.999438 26.597654 77.096042 0.587308 0.446293 -1.042327 0.014153 0.022670 -0.025411 0.036878 0.019949 -0.018386 -0.038423 -0.004946 0.015071 -0.036197 -0.017323 0.053520 9.683643 6.199626 2.702886 -0.500172 11.106887 -2.965477 11.744417 0.000474 94 C -0.575879 8.286486 7.053410 -0.149704 30.655603 0.46191038E+03 0.11094974E+05 8.625457 7.278110 -0.011994 1.969139 0.998561 30.316925 89.928788 0.592962 0.430042 -1.049039 -0.021255 -0.020266 0.028314 0.040794 0.000583 0.017061 0.008750 0.004149 0.033155 -0.017089 -0.007103 0.024193 9.151892 6.322996 2.749413 -0.379556 11.044218 -1.722686 10.088461 0.003425 95 C -0.994092 7.395661 8.031140 -0.145466 30.224046 0.44954921E+03 0.10681666E+05 8.444335 7.099545 0.246950 2.054209 0.999471 29.636435 86.284287 0.613097 0.420451 -1.059259 0.007042 0.024329 -0.028459 0.038098 0.011473 0.011877 0.003992 -0.024826 -0.048450 -0.023688 -0.002903 0.026591 8.922212 5.763465 2.091625 -0.067696 9.765602 -1.946496 11.237570 -0.000130 96 C -0.773539 7.664720 9.379630 0.105096 31.255362 0.42039169E+03 0.98339942E+04 8.949118 7.068831 -0.039062 2.006953 0.999485 26.763795 77.602706 0.587432 0.445730 -1.042720 -0.002666 -0.026666 0.023119 0.035393 0.029405 0.000181 -0.041865 -0.025725 0.057301 -0.051482 -0.006949 0.058431 10.021587 5.686640 2.270399 -0.059236 12.335298 -3.562436 12.042822 0.003036 97 C 2.005855 0.221628 9.705540 -0.135344 31.438723 0.44395946E+03 0.10555224E+05 8.792213 7.138996 0.015430 1.990102 0.997826 29.601034 87.264637 0.598439 0.430489 -1.049106 0.035623 0.019658 -0.028232 0.049522 -0.012018 0.028491 -0.002988 -0.001830 0.047732 -0.030707 -0.005826 0.036533 9.596833 6.085972 2.779285 -0.221567 11.824909 -2.134636 10.879617 0.002335 98 C 2.421830 1.111591 8.733790 -0.143819 31.349379 0.45792045E+03 0.10962116E+05 8.754565 7.232073 0.036593 1.991043 0.997981 29.895277 88.181611 0.597358 0.428319 -1.051356 -0.002691 -0.028527 0.032748 0.043514 0.009265 0.010287 0.006237 -0.002698 -0.034432 -0.016655 -0.002770 0.019425 9.424495 6.272799 2.456669 -0.143925 9.902412 -1.798024 12.098274 -0.000288 99 C -1.159521 6.687658 10.450050 -0.187168 30.739756 0.43576260E+03 0.10402849E+05 8.861492 7.133917 -0.655165 1.789899 0.995100 30.573346 92.935386 0.585823 0.437963 -1.035498 0.079150 -0.036780 -0.023028 0.090265 0.017875 0.033784 -0.004555 0.000838 -0.042887 -0.043076 0.005937 0.037139 9.959465 9.164472 -1.493390 -0.275564 11.666026 -2.681719 9.047897 0.017269 100 C 1.036423 5.794245 11.227450 0.100225 25.103832 0.31063615E+03 0.67930260E+04 7.793976 6.109271 0.144026 2.090551 0.996924 25.642957 73.854759 0.621637 0.450566 -1.031360 0.021225 -0.043467 -0.005990 0.048742 0.005469 -0.001157 0.013730 -0.016813 0.005314 -0.013875 -0.005244 0.019119 8.578922 8.978313 -0.394438 2.489034 10.965927 1.829092 5.792527 0.006254 101 C 1.593900 4.394623 20.654920 0.126467 24.203303 0.33201512E+03 0.73694166E+04 7.503207 6.263190 0.076066 2.040203 0.998886 26.483242 76.405185 0.622825 0.443062 -1.037520 -0.005755 0.016863 -0.036561 0.040671 0.011613 0.020667 -0.008984 -0.023884 -0.041518 -0.034413 0.010823 0.023590 7.972220 7.315927 -3.114284 -0.415803 9.198926 -0.686917 7.401806 0.000045 102 C 1.076862 4.783551 25.642240 0.125597 25.823152 0.32646398E+03 0.72714227E+04 8.043081 6.338706 -0.103439 1.985124 0.997455 27.043580 80.145435 0.595833 0.461527 -1.019116 -0.021075 -0.032871 0.010726 0.040493 -0.005198 -0.001262 -0.001789 -0.028810 -0.081765 -0.027391 -0.001593 0.028984 8.840080 8.598674 -1.161300 -1.524739 12.792703 -1.496991 5.128865 0.007845 103 C 0.679139 5.888243 19.515730 0.098587 25.671230 0.34324534E+03 0.77398976E+04 7.999299 6.493981 -0.280387 1.927736 0.996926 27.413440 81.684207 0.589558 0.460732 -1.019780 0.048935 -0.033007 -0.014752 0.060842 0.037905 -0.003900 0.000923 0.016376 0.004946 -0.039846 0.001725 0.038121 8.632245 7.173286 -2.468845 -1.172129 8.170501 -1.163719 10.552947 0.007145 104 C -0.814231 6.834260 21.294780 -0.183051 29.607730 0.42079654E+03 0.99501764E+04 8.583950 6.965874 -0.627685 1.802494 0.994137 30.221268 91.188084 0.599014 0.432425 -1.039633 0.062394 -0.014382 0.015550 0.065892 -0.035888 -0.022229 0.026043 0.024904 -0.049128 -0.037975 -0.022665 0.060640 9.650123 9.320271 -1.052354 -0.608839 10.358608 3.533657 9.271488 0.006801 105 C -0.292911 7.783726 22.341280 0.113351 30.142074 0.41852394E+03 0.97800160E+04 8.738399 7.057564 -0.104538 1.990324 0.999438 26.597651 77.096031 0.587308 0.446294 -1.042327 -0.014153 -0.022670 -0.025411 0.036878 0.019949 0.018386 0.038422 -0.004946 0.015071 -0.036197 -0.017323 0.053520 9.683642 6.199625 2.702885 0.500171 11.106887 2.965478 11.744414 0.000474 106 C 2.506161 0.337186 22.003410 -0.149705 30.655582 0.46191000E+03 0.11094962E+05 8.625453 7.278107 -0.011993 1.969140 0.998561 30.316905 89.928708 0.592962 0.430042 -1.049039 0.021255 0.020266 0.028313 0.040794 0.000583 -0.017061 -0.008750 0.004149 0.033155 -0.017089 -0.007103 0.024193 9.151888 6.322994 2.749411 0.379556 11.044214 1.722685 10.088456 0.003423 107 C 2.924374 1.228011 22.981140 -0.145466 30.224033 0.44954899E+03 0.10681660E+05 8.444332 7.099543 0.246950 2.054209 0.999471 29.636425 86.284249 0.613097 0.420451 -1.059259 -0.007042 -0.024329 -0.028459 0.038098 0.011473 -0.011877 -0.003992 -0.024826 -0.048449 -0.023688 -0.002903 0.026591 8.922209 5.763464 2.091624 0.067696 9.765598 1.946497 11.237567 -0.000131 108 C 2.703821 0.958952 24.329630 0.105096 31.255397 0.42039221E+03 0.98340104E+04 8.949128 7.068837 -0.039068 2.006950 0.999485 26.763817 77.602813 0.587432 0.445731 -1.042720 0.002666 0.026666 0.023119 0.035393 0.029405 -0.000181 0.041865 -0.025726 0.057302 -0.051483 -0.006949 0.058432 10.021600 5.686646 2.270401 0.059238 12.335317 3.562448 12.042837 0.003038 109 C -0.075573 8.402044 24.655540 -0.135344 31.438717 0.44395940E+03 0.10555222E+05 8.792213 7.138996 0.015429 1.990102 0.997826 29.601030 87.264626 0.598439 0.430489 -1.049106 -0.035622 -0.019658 -0.028232 0.049522 -0.012018 -0.028491 0.002988 -0.001831 0.047733 -0.030708 -0.005826 0.036534 9.596832 6.085972 2.779286 0.221568 11.824914 2.134639 10.879611 0.002339 110 C -0.491548 7.512081 23.683790 -0.143819 31.349384 0.45792055E+03 0.10962119E+05 8.754565 7.232074 0.036594 1.991043 0.997981 29.895281 88.181620 0.597358 0.428318 -1.051356 0.002692 0.028527 0.032748 0.043514 0.009265 -0.010287 -0.006237 -0.002698 -0.034432 -0.016655 -0.002770 0.019425 9.424495 6.272800 2.456670 0.143926 9.902415 1.798025 12.098271 -0.000286 111 C 3.089803 1.936014 25.400050 -0.187167 30.739779 0.43576287E+03 0.10402859E+05 8.861499 7.133920 -0.655170 1.789897 0.995100 30.573386 92.935585 0.585823 0.437963 -1.035497 -0.079151 0.036779 -0.023028 0.090266 0.017875 -0.033784 0.004553 0.000838 -0.042890 -0.043077 0.005936 0.037140 9.959476 9.164484 -1.493396 0.275564 11.666039 2.681721 9.047904 0.017274 112 C 0.893859 2.829427 26.177450 0.100225 25.103876 0.31063682E+03 0.67930454E+04 7.793990 6.109281 0.144018 2.090548 0.996924 25.642995 73.854942 0.621636 0.450566 -1.031360 -0.021226 0.043467 -0.005991 0.048742 0.005469 0.001156 -0.013730 -0.016815 0.005312 -0.013875 -0.005245 0.019119 8.578939 8.978336 -0.394443 -2.489041 10.965945 -1.829092 5.792536 0.006259 113 N 5.644990 4.906007 25.448787 -0.298110 36.119409 0.55794186E+03 0.13772858E+05 9.191257 7.693593 -0.008273 2.016113 0.997866 28.969073 81.631013 0.623692 0.397833 -1.091152 -0.054045 0.036753 -0.092167 0.112989 -0.015690 -0.039066 0.059309 -0.069871 -0.084014 -0.075333 -0.015647 0.090979 9.991112 9.475457 -3.271893 2.881313 9.344362 -0.842045 11.153517 -0.002487 114 N 4.331225 5.971030 24.091626 0.191797 25.462584 0.30652628E+03 0.65011983E+04 7.319552 5.643515 -0.089195 2.073716 0.999265 22.006698 57.101709 0.741169 0.389639 -1.099066 -0.024639 -0.013174 -0.054452 0.061202 -0.084291 0.035124 0.007694 -0.004912 0.036132 -0.098919 0.015198 0.083722 8.380906 8.373246 -3.944606 2.895205 8.324709 -2.318560 8.444763 0.000051 115 N 4.311057 3.951367 18.687500 -0.291653 36.397931 0.52533775E+03 0.12814677E+05 9.313400 7.515041 0.048980 2.036904 0.997941 28.847928 81.645479 0.622848 0.403139 -1.084114 0.102319 -0.024927 0.053928 0.118316 0.006198 -0.001957 0.031598 -0.151351 -0.105833 -0.058906 -0.041951 0.100856 10.275343 13.129864 -1.842513 2.912113 11.272822 0.918386 6.423344 0.005320 116 N 6.132963 2.951021 19.256198 0.196219 24.543091 0.27858373E+03 0.57828220E+04 7.191377 5.412369 0.367405 2.239464 0.999443 21.576892 55.820989 0.748293 0.394321 -1.093177 0.054054 0.013615 0.020283 0.059317 -0.038386 0.031812 0.016810 -0.020996 -0.186084 -0.079955 0.008845 0.071110 8.301409 9.363709 -3.557383 2.228046 10.873907 -0.711782 4.666609 0.003800 117 N 4.902290 5.010353 23.334259 -0.279171 31.361398 0.53114543E+03 0.12847723E+05 8.148738 7.387260 0.660227 2.208653 0.999767 28.673849 77.917101 0.657217 0.385287 -1.108773 0.024933 0.052911 0.217193 0.224931 -0.092242 -0.043119 -0.012572 -0.035565 -0.485856 -0.173462 -0.002414 0.175875 8.367446 7.740386 -2.491905 0.858930 8.952728 -0.347853 8.409225 -0.000254 118 N 6.302934 4.209214 19.566560 -0.275354 33.858427 0.52010500E+03 0.12546770E+05 8.713883 7.382961 0.708363 2.244673 0.997815 28.232415 77.255734 0.646046 0.393008 -1.100474 -0.160146 -0.107495 -0.092625 0.213965 -0.077395 -0.043298 -0.010389 -0.191065 -0.199160 -0.123897 -0.032347 0.156244 9.401211 10.328021 -0.271109 2.011605 12.367769 1.107420 5.507843 0.002844 119 N 4.465292 3.717665 10.498787 -0.298110 36.119378 0.55794134E+03 0.13772840E+05 9.191247 7.693586 -0.008267 2.016115 0.997866 28.969053 81.630889 0.623693 0.397833 -1.091152 0.054046 -0.036753 -0.092167 0.112989 -0.015690 0.039067 -0.059309 -0.069871 -0.084012 -0.075333 -0.015646 0.090979 9.991099 9.475445 -3.271887 -2.881308 9.344346 0.842040 11.153505 -0.002489 120 N 5.779057 2.652642 9.141626 0.191797 25.462584 0.30652630E+03 0.65011985E+04 7.319551 5.643514 -0.089196 2.073716 0.999265 22.006699 57.101706 0.741170 0.389639 -1.099066 0.024639 0.013174 -0.054452 0.061202 -0.084291 -0.035124 -0.007694 -0.004912 0.036131 -0.098919 0.015198 0.083722 8.380904 8.373244 -3.944604 -2.895204 8.324705 2.318558 8.444762 0.000050 121 N 5.799225 4.672305 3.737500 -0.291653 36.397879 0.52533691E+03 0.12814649E+05 9.313385 7.515029 0.048989 2.036907 0.997941 28.847899 81.645319 0.622849 0.403139 -1.084115 -0.102319 0.024926 0.053928 0.118316 0.006198 0.001958 -0.031597 -0.151350 -0.105832 -0.058906 -0.041950 0.100855 10.275325 13.129836 -1.842512 -2.912104 11.272808 -0.918383 6.423333 0.005325 122 N 3.977319 5.672651 4.306198 0.196219 24.543071 0.27858353E+03 0.57828161E+04 7.191371 5.412365 0.367408 2.239465 0.999443 21.576879 55.820926 0.748294 0.394321 -1.093177 -0.054053 -0.013615 0.020283 0.059317 -0.038386 -0.031812 -0.016810 -0.020996 -0.186082 -0.079955 0.008845 0.071109 8.301401 9.363701 -3.557377 -2.228044 10.873896 0.711781 4.666606 0.003803 123 N 5.207992 3.613319 8.384259 -0.279171 31.361425 0.53114604E+03 0.12847741E+05 8.148741 7.387263 0.660227 2.208652 0.999767 28.673869 77.917165 0.657217 0.385287 -1.108773 -0.024933 -0.052911 0.217193 0.224931 -0.092242 0.043119 0.012572 -0.035565 -0.485857 -0.173462 -0.002414 0.175876 8.367450 7.740390 -2.491906 -0.858930 8.952732 0.347853 8.409228 -0.000252 124 N 3.807348 4.414458 4.616560 -0.275354 33.858349 0.52010359E+03 0.12546725E+05 8.713866 7.382949 0.708371 2.244675 0.997815 28.232376 77.255557 0.646048 0.393008 -1.100474 0.160146 0.107495 -0.092625 0.213965 -0.077396 0.043298 0.010389 -0.191066 -0.199156 -0.123897 -0.032346 0.156244 9.401192 10.327997 -0.271110 -2.011600 12.367745 -1.107418 5.507832 0.002849 125 N 0.375292 3.717665 4.451213 -0.298109 36.119408 0.55794178E+03 0.13772855E+05 9.191255 7.693591 -0.008272 2.016113 0.997866 28.969071 81.630994 0.623692 0.397833 -1.091152 0.054045 -0.036754 0.092167 0.112988 -0.015690 -0.039066 0.059309 -0.069871 -0.084013 -0.075333 -0.015647 0.090979 9.991110 9.475456 -3.271897 2.881310 9.344366 -0.842045 11.153509 -0.002487 126 N 1.689057 2.652642 5.808374 0.191797 25.462587 0.30652631E+03 0.65011993E+04 7.319554 5.643516 -0.089196 2.073716 0.999265 22.006700 57.101724 0.741169 0.389640 -1.099066 0.024639 0.013174 0.054452 0.061202 -0.084291 0.035124 0.007694 -0.004912 0.036131 -0.098919 0.015198 0.083721 8.380908 8.373247 -3.944607 2.895206 8.324710 -2.318560 8.444766 0.000051 127 N 1.709225 4.672305 11.212500 -0.291653 36.397854 0.52533673E+03 0.12814641E+05 9.313376 7.515026 0.048992 2.036908 0.997941 28.847886 81.645229 0.622849 0.403139 -1.084115 -0.102320 0.024926 -0.053927 0.118317 0.006198 -0.001958 0.031598 -0.151350 -0.105828 -0.058906 -0.041949 0.100855 10.275312 13.129811 -1.842503 2.912098 11.272795 0.918386 6.423329 0.005321 128 N -0.112681 5.672651 10.643802 0.196219 24.542967 0.27858243E+03 0.57827837E+04 7.191334 5.412343 0.367419 2.239469 0.999443 21.576823 55.820619 0.748298 0.394319 -1.093179 -0.054054 -0.013615 -0.020282 0.059317 -0.038386 0.031811 0.016810 -0.020996 -0.186078 -0.079953 0.008844 0.071109 8.301352 9.363644 -3.557344 2.228031 10.873826 -0.711774 4.666586 0.003800 129 N 1.117992 3.613319 6.565741 -0.279171 31.361393 0.53114531E+03 0.12847720E+05 8.148739 7.387260 0.660225 2.208652 0.999767 28.673843 77.917093 0.657217 0.385287 -1.108773 -0.024933 -0.052911 -0.217192 0.224931 -0.092242 -0.043119 -0.012572 -0.035565 -0.485856 -0.173462 -0.002414 0.175875 8.367447 7.740387 -2.491905 0.858929 8.952730 -0.347853 8.409225 -0.000253 130 N -0.282652 4.414458 10.333440 -0.275354 33.858352 0.52010374E+03 0.12546728E+05 8.713863 7.382948 0.708373 2.244676 0.997815 28.232383 77.255549 0.646048 0.393008 -1.100475 0.160146 0.107494 0.092626 0.213966 -0.077396 -0.043298 -0.010388 -0.191066 -0.199157 -0.123898 -0.032346 0.156244 9.401186 10.327993 -0.271110 2.011600 12.367732 1.107415 5.507833 0.002844 131 N 1.554990 4.906007 19.401213 -0.298109 36.119369 0.55794104E+03 0.13772832E+05 9.191247 7.693585 -0.008268 2.016115 0.997866 28.969047 81.630888 0.623693 0.397833 -1.091152 -0.054046 0.036753 0.092167 0.112989 -0.015690 0.039067 -0.059309 -0.069871 -0.084013 -0.075333 -0.015646 0.090979 9.991101 9.475450 -3.271896 -2.881306 9.344359 0.842045 11.153495 -0.002490 132 N 0.241225 5.971030 20.758374 0.191797 25.462586 0.30652632E+03 0.65011997E+04 7.319554 5.643516 -0.089196 2.073715 0.999265 22.006701 57.101727 0.741169 0.389640 -1.099066 -0.024639 -0.013174 0.054452 0.061202 -0.084291 -0.035124 -0.007694 -0.004912 0.036131 -0.098919 0.015197 0.083722 8.380907 8.373246 -3.944605 -2.895205 8.324709 2.318560 8.444767 0.000050 133 N 0.221057 3.951367 26.162500 -0.291653 36.397862 0.52533671E+03 0.12814641E+05 9.313379 7.515026 0.048992 2.036908 0.997941 28.847891 81.645265 0.622849 0.403139 -1.084115 0.102319 -0.024926 -0.053927 0.118316 0.006198 0.001959 -0.031597 -0.151350 -0.105829 -0.058906 -0.041949 0.100855 10.275317 13.129822 -1.842510 -2.912101 11.272800 -0.918383 6.423330 0.005324 134 N 2.042963 2.951021 25.593802 0.196219 24.543041 0.27858324E+03 0.57828074E+04 7.191360 5.412359 0.367411 2.239466 0.999443 21.576864 55.820840 0.748295 0.394321 -1.093178 0.054053 0.013615 -0.020282 0.059317 -0.038386 -0.031812 -0.016810 -0.020996 -0.186081 -0.079954 0.008845 0.071109 8.301386 9.363684 -3.557366 -2.228041 10.873874 0.711779 4.666601 0.003802 135 N 0.812290 5.010353 21.515741 -0.279171 31.361402 0.53114553E+03 0.12847726E+05 8.148738 7.387260 0.660227 2.208652 0.999767 28.673853 77.917115 0.657217 0.385287 -1.108773 0.024933 0.052911 -0.217193 0.224931 -0.092242 0.043119 0.012572 -0.035565 -0.485857 -0.173462 -0.002414 0.175876 8.367447 7.740387 -2.491905 -0.858929 8.952730 0.347853 8.409224 -0.000253 136 N 2.212934 4.209214 25.283440 -0.275354 33.858367 0.52010400E+03 0.12546737E+05 8.713869 7.382952 0.708369 2.244675 0.997815 28.232386 77.255591 0.646047 0.393008 -1.100474 -0.160146 -0.107494 0.092625 0.213965 -0.077396 0.043297 0.010389 -0.191066 -0.199157 -0.123897 -0.032346 0.156244 9.401194 10.328001 -0.271109 -2.011601 12.367746 -1.107417 5.507835 0.002849 137 O 7.641850 1.038290 29.382431 -0.872373 55.803343 0.11942952E+04 0.35090399E+05 11.842300 10.859594 -0.328438 1.860543 0.997090 35.358397 103.134486 0.562967 0.370294 -1.128919 -0.023930 0.087616 -0.112307 0.144437 0.017784 0.013350 -0.030769 0.025766 -0.030704 -0.047202 0.019769 0.027433 12.934242 11.472820 -1.015337 2.082108 9.079317 0.340332 18.250589 0.040121 138 O 3.967909 8.532261 1.486329 -0.737279 50.079610 0.10300425E+04 0.29154804E+05 11.082629 10.161276 -0.300637 1.899501 0.995714 32.797472 93.783472 0.575676 0.375900 -1.125094 -0.140029 -0.067531 -0.010253 0.155800 -0.034624 0.023946 -0.019657 0.041214 0.176180 -0.069891 -0.003865 0.073756 11.821545 16.384214 3.169708 1.425502 8.317224 0.076695 10.763198 0.040949 139 O 4.270224 7.328396 28.747056 -0.878541 68.597002 0.14428730E+04 0.44878966E+05 13.630831 12.043764 -0.674718 1.719366 0.997895 39.074216 121.037323 0.522353 0.376988 -1.113035 0.064428 0.025522 0.016450 0.071224 -0.079289 -0.044629 0.062970 0.011615 0.158266 -0.107859 -0.021168 0.129027 14.753598 19.452198 -0.146264 -3.562576 11.403275 -0.048702 13.405321 0.012668 140 O 6.071433 2.226632 27.175213 -0.758239 61.228083 0.11182289E+04 0.32421830E+05 12.713669 10.652345 -0.441249 1.836492 0.995438 34.412244 100.747020 0.555147 0.380532 -1.117703 0.043862 0.093500 0.006531 0.103484 -0.018967 0.015457 -0.081817 0.135070 0.038634 -0.123553 0.038777 0.084776 14.052405 10.305585 1.176791 0.175722 20.917882 -5.744158 10.933749 0.041642 141 O 4.741947 0.522595 29.000010 -0.744122 62.061577 0.11336177E+04 0.33238874E+05 12.707120 10.552288 -0.694772 1.746443 0.997052 35.434511 107.016792 0.567111 0.368348 -1.118074 0.003448 -0.031077 0.069729 0.076418 0.038315 0.011114 -0.060030 0.137814 -0.125025 -0.111322 0.011484 0.099838 14.473877 20.474872 -0.252728 -5.858927 8.917920 -1.579277 14.028838 0.005954 142 O 7.320713 2.304245 1.999114 -0.816550 59.177723 0.10280130E+04 0.29045119E+05 12.350199 10.084475 -0.033155 1.972713 0.995198 33.480641 95.244483 0.584376 0.370970 -1.130287 -0.011833 0.098440 0.073061 0.123160 -0.000706 -0.011156 0.010148 0.026883 0.108601 -0.033061 -0.007380 0.040441 13.936626 8.635299 -1.464194 -0.489511 20.477694 7.488576 12.696885 0.037378 143 O 7.786869 0.021559 27.049035 -0.853745 55.961821 0.11362062E+04 0.32928545E+05 11.724736 10.512059 -0.303720 1.872643 0.997089 34.650254 99.965111 0.579483 0.364712 -1.134644 0.057028 0.038345 -0.070584 0.098512 0.007769 -0.065625 0.003212 -0.152797 0.029769 -0.116029 0.044197 0.071831 12.654865 13.716026 -1.725606 -0.491245 10.161836 -0.648127 14.086732 0.031940 144 O 2.468432 7.585382 14.432431 -0.872374 55.803122 0.11942895E+04 0.35090186E+05 11.842262 10.859563 -0.328431 1.860546 0.997091 35.358333 103.134174 0.562968 0.370294 -1.128920 0.023930 -0.087616 -0.112308 0.144437 0.017784 -0.013350 0.030768 0.025766 -0.030707 -0.047202 0.019768 0.027434 12.934194 11.472769 -1.015329 -2.082096 9.079285 -0.340328 18.250528 0.040116 145 O 6.142373 0.091411 16.436329 -0.737282 50.079710 0.10300450E+04 0.29154887E+05 11.082633 10.161280 -0.300630 1.899503 0.995714 32.797522 93.783582 0.575677 0.375900 -1.125095 0.140027 0.067531 -0.010254 0.155799 -0.034624 -0.023946 0.019657 0.041212 0.176178 -0.069890 -0.003866 0.073756 11.821548 16.384222 3.169708 -1.425507 8.317222 -0.076696 10.763200 0.040943 146 O 5.840058 1.295276 13.797056 -0.878543 68.596757 0.14428664E+04 0.44878703E+05 13.630794 12.043732 -0.674711 1.719369 0.997895 39.074118 121.036860 0.522354 0.376988 -1.113035 -0.064429 -0.025523 0.016449 0.071226 -0.079287 0.044629 -0.062970 0.011609 0.158262 -0.107856 -0.021170 0.129026 14.753555 19.452137 -0.146256 3.562575 11.403230 0.048704 13.405298 0.012662 147 O 4.038849 6.397040 12.225213 -0.758240 61.227386 0.11182151E+04 0.32421317E+05 12.713559 10.652270 -0.441222 1.836501 0.995438 34.412058 100.746171 0.555150 0.380531 -1.117704 -0.043860 -0.093503 0.006531 0.103486 -0.018968 -0.015457 0.081812 0.135068 0.038641 -0.123549 0.038774 0.084774 14.052267 10.305499 1.176776 -0.175722 20.917644 5.744085 10.933658 0.041636 148 O 5.368335 8.101077 14.050010 -0.744132 62.061825 0.11336234E+04 0.33239070E+05 12.707126 10.552290 -0.694758 1.746446 0.997052 35.434524 107.016716 0.567114 0.368346 -1.118076 -0.003451 0.031076 0.069729 0.076419 0.038314 -0.011116 0.060030 0.137808 -0.125032 -0.111321 0.011485 0.099836 14.473885 20.474884 -0.252742 5.858950 8.917916 1.579266 14.028854 0.005954 149 O 2.789569 6.319427 16.949114 -0.816550 59.177292 0.10280049E+04 0.29044825E+05 12.350128 10.084426 -0.033139 1.972720 0.995198 33.480546 95.244025 0.584378 0.370970 -1.130287 0.011832 -0.098442 0.073060 0.123161 -0.000706 0.011155 -0.010145 0.026880 0.108599 -0.033058 -0.007381 0.040439 13.936537 8.635252 -1.464185 0.489507 20.477553 -7.488513 12.696806 0.037372 150 O 4.483131 -0.021559 12.099035 -0.853750 55.961877 0.11362076E+04 0.32928594E+05 11.724738 10.512061 -0.303716 1.872644 0.997089 34.650278 99.965156 0.579484 0.364711 -1.134645 -0.057027 -0.038345 -0.070583 0.098511 0.007770 0.065625 -0.003212 -0.152796 0.029769 -0.116028 0.044197 0.071831 12.654865 13.716026 -1.725599 0.491249 10.161825 0.648127 14.086744 0.031938 151 O -1.621568 7.585382 0.517569 -0.872371 55.803465 0.11942981E+04 0.35090509E+05 11.842319 10.859608 -0.328436 1.860543 0.997090 35.358438 103.134665 0.562966 0.370294 -1.128919 0.023930 -0.087616 0.112306 0.144437 0.017782 0.013349 -0.030770 0.025767 -0.030701 -0.047202 0.019771 0.027432 12.934266 11.472846 -1.015340 2.082117 9.079329 0.340334 18.250622 0.040118 152 O 2.052373 0.091411 28.413671 -0.737276 50.079392 0.10300373E+04 0.29154615E+05 11.082593 10.161248 -0.300620 1.899507 0.995714 32.797402 93.783172 0.575678 0.375900 -1.125095 0.140030 0.067531 0.010252 0.155801 -0.034627 0.023944 -0.019657 0.041211 0.176177 -0.069892 -0.003863 0.073756 11.821502 16.384138 3.169690 1.425496 8.317198 0.076694 10.763171 0.040950 153 O 1.750058 1.295276 1.152944 -0.878544 68.597146 0.14428765E+04 0.44879098E+05 13.630843 12.043771 -0.674709 1.719368 0.997895 39.074269 121.037475 0.522353 0.376988 -1.113035 -0.064430 -0.025520 -0.016451 0.071226 -0.079289 -0.044632 0.062965 0.011606 0.158260 -0.107856 -0.021169 0.129025 14.753615 19.452226 -0.146265 -3.562592 11.403285 -0.048703 13.405333 0.012669 154 O -0.051151 6.397040 2.724787 -0.758236 61.228550 0.11182384E+04 0.32422184E+05 12.713744 10.652399 -0.441261 1.836486 0.995438 34.412387 100.747643 0.555145 0.380532 -1.117702 -0.043863 -0.093497 -0.006534 0.103481 -0.018970 0.015453 -0.081819 0.135073 0.038625 -0.123556 0.038781 0.084775 14.052496 10.305644 1.176800 0.175722 20.918031 -5.744206 10.933812 0.041646 155 O 1.278335 8.101077 0.899990 -0.744118 62.061775 0.11336210E+04 0.33239007E+05 12.707163 10.552320 -0.694777 1.746439 0.997052 35.434613 107.017276 0.567109 0.368349 -1.118073 -0.003448 0.031075 -0.069728 0.076417 0.038316 0.011112 -0.060031 0.137818 -0.125021 -0.111323 0.011483 0.099840 14.473929 20.474955 -0.252722 -5.858945 8.917953 -1.579291 14.028877 0.005952 156 O -1.300431 6.319427 27.900886 -0.816548 59.177614 0.10280111E+04 0.29045051E+05 12.350184 10.084466 -0.033150 1.972715 0.995198 33.480614 95.244384 0.584376 0.370970 -1.130286 0.011833 -0.098440 -0.073061 0.123160 -0.000707 -0.011155 0.010148 0.026883 0.108600 -0.033061 -0.007379 0.040440 13.936605 8.635289 -1.464191 -0.489511 20.477648 7.488564 12.696877 0.037378 157 O 0.393131 -0.021559 2.850965 -0.853742 55.962026 0.11362111E+04 0.32928733E+05 11.724781 10.512095 -0.303731 1.872639 0.997089 34.650314 99.965456 0.579481 0.364713 -1.134643 -0.057028 -0.038346 0.070583 0.098512 0.007768 -0.065628 0.003212 -0.152798 0.029764 -0.116031 0.044199 0.071833 12.654917 13.716088 -1.725620 -0.491246 10.161879 -0.648128 14.086784 0.031941 158 O 3.551850 1.038290 15.467569 -0.872373 55.803511 0.11942993E+04 0.35090550E+05 11.842319 10.859609 -0.328438 1.860543 0.997091 35.358465 103.134721 0.562967 0.370294 -1.128919 -0.023930 0.087616 0.112306 0.144436 0.017782 -0.013349 0.030769 0.025767 -0.030700 -0.047201 0.019771 0.027431 12.934264 11.472842 -1.015340 -2.082119 9.079323 -0.340328 18.250628 0.040112 159 O -0.122091 8.532261 13.463671 -0.737285 50.079439 0.10300388E+04 0.29154656E+05 11.082575 10.161236 -0.300601 1.899512 0.995714 32.797451 93.783167 0.575680 0.375899 -1.125096 -0.140028 -0.067531 0.010252 0.155799 -0.034627 -0.023944 0.019659 0.041207 0.176171 -0.069891 -0.003864 0.073754 11.821477 16.384093 3.169677 -1.425497 8.317178 -0.076694 10.763159 0.040945 160 O 0.180224 7.328396 16.102944 -0.878548 68.596960 0.14428711E+04 0.44878875E+05 13.630809 12.043738 -0.674700 1.719372 0.997895 39.074179 121.037002 0.522355 0.376987 -1.113036 0.064433 0.025519 -0.016451 0.071228 -0.079287 0.044634 -0.062958 0.011599 0.158258 -0.107852 -0.021168 0.129020 14.753579 19.452182 -0.146259 3.562608 11.403246 0.048707 13.405310 0.012662 161 O 1.981433 2.226632 17.674787 -0.758238 61.228736 0.11182427E+04 0.32422340E+05 12.713776 10.652423 -0.441255 1.836487 0.995439 34.412453 100.747924 0.555144 0.380533 -1.117702 0.043863 0.093497 -0.006535 0.103481 -0.018972 -0.015451 0.081820 0.135076 0.038620 -0.123559 0.038783 0.084776 14.052530 10.305670 1.176804 -0.175721 20.918080 5.744227 10.933841 0.041645 162 O 0.651947 0.522595 15.849990 -0.744127 62.062296 0.11336317E+04 0.33239396E+05 12.707223 10.552362 -0.694770 1.746440 0.997052 35.434759 107.017806 0.567109 0.368348 -1.118074 0.003450 -0.031072 -0.069727 0.076415 0.038316 -0.011112 0.060032 0.137820 -0.125022 -0.111324 0.011483 0.099841 14.474001 20.475066 -0.252725 5.858990 8.917993 1.579302 14.028943 0.005950 163 O 3.230713 2.304245 12.950886 -0.816550 59.177090 0.10280020E+04 0.29044722E+05 12.350094 10.084410 -0.033130 1.972723 0.995198 33.480510 95.243854 0.584379 0.370970 -1.130288 -0.011833 0.098442 -0.073060 0.123161 -0.000706 0.011155 -0.010145 0.026880 0.108595 -0.033058 -0.007380 0.040437 13.936488 8.635231 -1.464176 0.489506 20.477440 -7.488485 12.696791 0.037372 164 O 3.696869 0.021559 17.800965 -0.853744 55.962353 0.11362190E+04 0.32929027E+05 11.724832 10.512136 -0.303736 1.872636 0.997089 34.650428 99.965930 0.579480 0.364713 -1.134643 0.057027 0.038348 0.070581 0.098510 0.007768 0.065630 -0.003211 -0.152798 0.029762 -0.116032 0.044199 0.071833 12.654974 13.716155 -1.725631 0.491251 10.161918 0.648128 14.086850 0.031937 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 23.738912 The total net atomic charge of the unit cell is -0.000009 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= 0 The rms potential error without charges in kcal/mol is= NaN The rms potential error with partial charges in kcal/mol is= NaN The RRMSE value at monopole order= NaN The rms potential error with partial charges and cloud penetration in kcal/mol is= NaN The RRMSE value at monopole order with cloud penetration is= NaN The rms potential error with partial charges and atomic dipoles in kcal/mol is= NaN The RRMSE value at dipole order= NaN The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= NaN The RRMSE value at dipole order with cloud penetration= NaN ****************************************************** 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.