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69.528352 45.710876 0.068858 H 7.026473 68.818653 44.960281 0.101012 H 0.528878 70.117466 46.100315 0.104076 H 0.911262 70.256893 44.332972 0.116055 H 7.011338 71.804415 41.807782 0.076340 H 0.530282 70.246844 41.143487 0.078753 H 5.629386 71.266802 39.923679 0.074463 H 6.642745 72.679920 39.438512 0.076176 H 1.045124 71.185155 38.078013 0.074639 H 0.184282 69.715512 38.716200 0.075704 H 5.111584 70.456614 37.639985 0.075763 H 5.905000 71.979013 37.055464 0.073036 H 6.756482 69.097508 36.280936 0.103611 H 5.768106 70.221722 35.262013 0.103133 H 0.441526 70.642517 35.657254 0.105643 C 2.792298 45.758235 6.112092 -0.349581 C 3.269208 45.030951 7.373237 -0.101380 C 2.238957 43.988383 7.837373 -0.146221 C 2.689754 43.307574 9.142755 -0.156660 C 1.822016 42.096689 9.548874 -0.132929 C 1.509381 37.510649 10.084807 -0.349234 C 0.200698 36.929073 9.550325 -0.097487 C -0.236868 37.638772 8.254370 -0.153962 C 5.416495 37.145123 7.793860 -0.142801 C 4.894049 37.910091 6.548670 -0.133024 C 6.138378 85.464141 66.843571 -0.411931 C 3.615257 82.816271 69.447085 -0.407258 C 7.331144 84.658977 68.883595 -0.204942 C 7.339448 84.818503 67.484659 0.113288 C 1.417154 84.366305 66.739141 0.019497 C 2.473096 83.721923 67.407062 -0.202250 C 2.460147 83.549837 68.805997 0.113105 C 1.362258 84.043486 69.552241 0.020857 C 4.107525 39.796760 0.989190 -0.393348 C 3.959024 39.093342 6.886619 -0.190596 C 0.415995 42.501155 10.050722 -0.190336 C 4.991951 43.488454 11.765124 -0.402263 C 3.827837 38.075897 13.641249 -0.395283 C 1.362495 41.984896 14.047368 -0.396880 C 3.030693 38.690133 18.551664 -0.402267 C 7.690229 83.828692 63.053610 0.067836 C 7.721620 83.693032 64.460523 -0.201686 C 2.344646 85.450323 64.641101 0.072755 C 2.466899 85.442787 63.239990 -0.182683 C 5.859799 84.195474 55.933473 -0.192043 C 5.103827 84.259535 57.113394 0.114684 C 4.400146 85.823386 54.857257 0.116521 C 3.571961 85.797008 56.000918 -0.203037 C 1.493517 84.509501 65.259707 0.022990 C 1.638784 84.637623 62.416874 0.010753 C 3.900576 85.010686 57.126448 0.016674 C 5.512252 84.945369 54.791263 0.005557 C 7.471910 82.920528 71.568332 -0.206419 C 4.997012 40.890828 0.441654 0.109368 C 5.720539 41.748748 1.308284 0.018138 C 4.279055 39.460125 13.222076 0.113206 C 4.892996 39.622162 11.963832 -0.198148 C 5.122581 40.904645 11.404694 0.008704 C 4.892784 42.050213 12.232886 0.112331 C 4.433824 41.866822 13.551323 -0.196600 C 4.011533 40.606949 14.011833 0.014820 C 1.529052 84.555976 52.608373 -0.049905 C 0.708117 84.848648 53.695467 -0.191619 C 6.357257 84.795892 53.570730 0.126251 C 5.802576 84.415292 52.331342 -0.300966 C 0.605753 41.479942 21.203766 0.323268 C 6.224700 41.297807 21.142123 -0.208999 C 5.289535 41.398295 22.314067 0.668601 C 1.881945 84.180400 50.224599 0.673433 C 0.998230 84.229388 51.339251 -0.236397 C 6.615347 84.105034 51.223942 0.377302 C 1.382628 41.213648 20.057930 -0.259260 C 0.799231 40.766474 18.855528 0.113249 C 6.452665 40.619510 18.793885 -0.179078 C 5.664528 40.889573 19.911437 -0.064703 C 3.004614 84.980540 58.324499 0.015000 C 2.568317 83.725691 58.786459 -0.195560 C 2.106893 83.548580 60.105621 0.110229 C 1.879208 84.699172 60.926562 0.007898 C 2.112523 85.979143 60.361621 -0.198720 C 2.735755 86.132388 59.107003 0.115588 C 1.279701 83.906570 71.029499 0.014588 C 2.002736 84.765746 71.895403 0.111779 C -0.472092 42.733534 0.768725 -0.207000 C 1.603697 40.614486 17.611788 0.004569 C 3.144287 40.562985 15.229465 0.015965 C 5.363850 40.973731 9.915832 0.011611 C 5.510665 41.121951 7.074449 0.023435 C 3.513934 39.780432 16.344117 -0.203324 C 2.722067 39.746517 17.512434 0.116373 C 1.932097 41.297807 15.275153 0.115194 C 1.208923 41.353075 16.477556 -0.195656 C 4.536368 40.174848 9.089090 -0.183419 C 4.659395 40.176104 7.685803 0.070613 C -0.717579 41.932139 7.880160 -0.198941 C -0.686469 41.786431 9.287073 0.067475 C 4.151907 86.865953 53.785393 -0.404101 C 5.632749 83.566165 58.354958 -0.397921 C 3.196123 87.512848 58.685655 -0.397315 C 2.007656 82.114108 60.579910 -0.404546 C 6.588539 83.106431 62.295763 -0.189715 C 3.045440 86.538110 65.434483 -0.191743 C 2.892152 85.858558 71.348592 -0.393710 C 5.640516 41.608064 2.784816 0.018607 C 4.543402 42.099201 3.533961 0.114963 C 4.531508 41.920834 4.932171 -0.201878 C 5.587591 41.272684 5.596466 0.016023 C -0.335055 40.825511 4.848046 0.115280 C -0.327595 40.991316 3.449836 -0.209498 C 3.387799 42.835279 2.897224 -0.405267 C 0.866367 40.177360 5.486233 -0.410916 C 2.110485 87.723874 65.765180 -0.133310 C 1.587898 88.480049 64.514914 -0.143663 C 7.241191 87.983887 64.057305 -0.153296 C 6.803554 88.686050 62.756998 -0.097657 C 5.495153 88.100705 62.226143 -0.349422 C 5.182026 83.515921 62.791809 -0.134527 C 4.312879 82.308804 63.204455 -0.154424 C 4.762199 81.635532 64.514189 -0.145232 C 3.730470 80.597989 64.984126 -0.101525 C 4.206746 79.875729 66.249622 -0.351894 C 5.138390 24.284282 29.837422 -0.351098 C 5.615297 25.740108 29.836697 -0.101124 C 4.585046 26.663345 30.507519 -0.146375 C 5.035842 28.134244 30.444425 -0.159368 C 4.168102 29.091397 31.290023 -0.131226 C 3.855467 31.848548 34.993684 -0.349849 C 2.546785 31.676461 35.764585 -0.099116 C 2.109220 30.199282 35.797945 -0.154229 C 7.762585 30.047293 36.455713 -0.142577 C 7.240140 28.586443 36.415826 -0.132499 C 3.792286 98.896509 37.606625 -0.405347 C 1.269161 102.475152 38.597991 -0.405462 C 4.985049 101.065802 37.283905 -0.204026 C 4.993355 99.774526 37.845220 0.109280 C -0.928938 99.354987 38.609594 0.018832 C 0.127003 100.255614 38.833685 -0.202243 C 0.114052 101.553171 38.283248 0.111849 C -0.983838 101.952612 37.482614 0.018457 C 6.453624 22.828457 37.561662 -0.398043 C 6.305114 28.287489 35.222126 -0.193047 C 2.762081 29.323776 30.688822 -0.191244 C 7.338035 30.314843 28.976595 -0.401812 C 6.173918 34.645894 32.725944 -0.393295 C 3.708575 33.043103 29.137592 -0.399143 C 5.376768 38.591320 29.738793 -0.400803 C 5.344142 96.432030 40.917946 0.064554 C 5.375531 97.718282 40.331974 -0.199321 C -0.001443 96.996022 38.719826 0.072723 C 0.120811 95.786392 39.426909 -0.182972 C 3.513722 90.082419 44.160371 -0.191909 C 2.757748 91.072230 43.514932 0.113956 C 2.054070 88.336433 43.288666 0.118360 C 1.225884 89.340061 42.739680 -0.202416 C -0.852573 98.002162 39.225300 0.022427 C -0.707302 95.476134 40.535759 0.012926 C 1.554497 90.707960 42.857890 0.016616 C 3.166176 88.718289 44.082048 0.004326 C 5.125812 104.260077 37.447078 -0.204947 C 7.343112 21.807243 36.887939 0.110548 C 8.066638 22.128806 35.711645 0.016646 C 6.625137 33.590765 31.736754 0.113761 C 7.239080 32.420075 32.225548 -0.197856 C 7.468666 31.294605 31.394454 0.005869 C 7.238867 31.439057 29.988267 0.113488 C 6.779905 32.672552 29.487870 -0.197518 C 6.357614 33.701302 30.348697 0.016755 C 6.221179 87.022547 45.510717 -0.050141 C 5.400243 87.817662 44.713709 -0.191339 C 4.011183 87.736015 44.821765 0.124745 C 3.456504 86.852973 45.771069 -0.299112 C 2.951823 39.493203 25.996696 0.323974 C 1.532570 39.530886 26.185252 -0.207662 C 0.597404 40.495575 25.512254 0.663606 C 6.574076 85.145926 47.027862 0.670134 C 5.690359 86.086749 46.428111 -0.234067 C 4.269276 86.049066 46.593460 0.376890 C 3.728701 38.634027 26.800232 -0.262736 C 3.145305 37.816303 27.788697 0.117368 C 1.760540 37.836400 27.946793 -0.180443 C 0.972401 38.669198 27.154136 -0.062816 C 0.658534 91.760576 42.284972 0.014810 C 0.222236 92.788070 43.140723 -0.195147 C -0.239190 94.019053 42.634524 0.110406 C -0.466876 94.154712 41.227612 0.006891 C -0.233560 93.025473 40.401595 -0.197443 C 0.389673 91.862320 40.896190 0.114055 C -1.066397 103.300413 36.862557 0.014952 C -0.343363 103.620720 35.685537 0.111813 C 1.874007 21.169142 35.128574 -0.204362 C 3.949772 36.815187 28.542193 0.003418 C 5.490366 34.777784 29.777955 0.013898 C 7.709936 29.970670 32.079055 0.013019 C 0.818555 27.435850 33.371383 0.023570 C 5.860012 36.134378 29.898340 -0.203763 C 5.068143 37.163128 29.343553 0.117126 C 4.278176 34.449941 29.118737 0.115027 C 3.555000 35.463618 28.469671 -0.193985 C 6.882456 29.654132 33.184279 -0.184219 C 7.005484 28.438222 33.884834 0.071150 C 1.628510 27.728523 32.266885 -0.200103 C 1.659618 29.019799 31.689615 0.068145 C 1.805833 86.886888 42.921708 -0.402141 C 3.286668 92.494141 43.494626 -0.395506 C 0.850042 90.807192 39.911351 -0.398958 C -0.338428 95.147035 43.639669 -0.402531 C 4.242453 96.136846 41.922365 -0.185946 C 0.699350 97.139217 37.381084 -0.195007 C 0.546054 102.600762 35.012540 -0.397927 C 7.986612 23.477863 35.095214 0.018624 C 6.889497 23.881073 34.295304 0.114997 C 6.877602 25.181141 33.750670 -0.202867 C 0.895483 26.080513 33.979837 0.018839 C 2.011039 25.655949 34.741310 0.113476 C 2.018500 24.362161 35.296823 -0.207782 C 5.733895 22.961604 33.976211 -0.403940 C 3.212459 26.532711 34.983531 -0.413075 C -0.235606 96.832728 36.188834 -0.129972 C -0.758191 95.371877 36.159101 -0.143940 C 4.895103 95.223657 36.817594 -0.151737 C 4.457468 93.746477 36.859656 -0.098305 C 3.149067 93.579416 37.632008 -0.352373 C 2.835939 96.361689 41.319714 -0.132735 C 1.966792 97.322609 42.158785 -0.156400 C 2.416110 98.793508 42.086989 -0.143656 C 1.384380 99.719258 42.750558 -0.099439 C 1.860655 101.176340 42.743306 -0.351074 C 0.446248 55.567999 36.571747 -0.349683 C 0.923156 54.839458 35.311327 -0.102667 C 6.931104 54.958788 34.176369 -0.146176 C 0.343700 54.168698 32.934080 -0.155251 C 6.514159 54.422431 31.682363 -0.135256 C 6.201519 56.251320 27.442770 -0.349782 C 4.892835 57.004983 27.206351 -0.098742 C 4.455271 57.772464 28.468946 -0.149748 C 3.070434 58.418102 28.271688 -0.145012 C 2.547989 59.113984 29.556765 -0.132948 C 1.446234 66.860385 40.592325 -0.411491 C 5.961308 65.929611 36.997447 -0.401988 C 2.638997 65.496255 38.875022 -0.207007 C 2.647302 66.628005 39.712643 0.112223 C 3.763209 67.499742 39.693787 0.021207 C 4.819149 67.243497 38.801775 -0.205625 C 4.806199 66.118027 37.953277 0.112385 C 3.708311 65.224936 38.007668 0.021427 C 1.761472 62.985300 33.970409 -0.398322 C 1.612966 58.229686 30.412516 -0.191823 C 5.108138 53.785586 31.781717 -0.188182 C 2.645895 51.807220 31.779542 -0.406044 C 1.481773 52.888727 26.154068 -0.399132 C 6.054635 50.582518 29.336300 -0.399580 C 0.684627 48.329065 24.230804 -0.404186 C 2.998086 70.960312 41.070966 0.065476 C 3.029476 69.809720 40.250025 -0.200909 C 4.690704 68.774689 41.681595 0.071316 C 4.812957 69.991855 42.375623 -0.184172 C 1.167661 76.943141 44.948678 -0.192716 C 0.411688 75.889269 44.414196 0.114491 C 6.746210 77.061215 46.896599 0.118631 C 5.918025 76.083965 46.301924 -0.202295 C 3.839573 68.709372 40.557515 0.024162 C 3.984842 71.107276 42.089889 0.012932 C 6.246638 75.502388 45.058185 0.017469 C 0.820115 77.557376 46.169210 0.003349 C 2.779760 64.040429 36.027112 -0.204651 C 2.650961 62.912446 35.191667 0.112935 C 3.374488 61.732963 35.501333 0.015236 C 1.932993 52.559627 27.562430 0.112971 C 2.546935 53.568280 28.331881 -0.195453 C 2.776522 53.411267 29.722114 0.006366 C 2.546726 52.121247 30.300108 0.111029 C 2.087765 51.071143 29.482068 -0.193499 C 1.665472 51.302266 28.160731 0.013304 C 3.875116 79.642511 46.923432 -0.050009 C 3.054181 78.554724 46.633346 -0.192427 C 1.665122 78.689127 46.650026 0.125989 C 1.110441 79.952769 46.940111 -0.298268 C 5.297887 44.637372 25.320798 0.322017 C 3.878634 44.781824 25.193886 -0.210692 C 2.943469 43.716647 24.694940 0.667939 C 4.228011 81.894707 47.790061 0.673479 C 3.344295 80.904897 47.275160 -0.236691 C 1.923212 81.066934 47.225120 0.376333 C 6.074764 45.762842 25.663099 -0.261323 C 5.491367 47.027740 25.877036 0.118954 C 4.106601 47.154607 25.780583 -0.182518 C 3.318464 46.051746 25.455688 -0.063112 C 5.350675 74.479919 44.433051 0.011062 C 4.914376 74.707274 43.115340 -0.193970 C 4.452952 73.653401 42.302377 0.112687 C 4.225267 72.367150 42.888349 0.006672 C 4.458584 72.216417 44.279306 -0.196959 C 5.081817 73.226326 45.039329 0.115207 C 3.625752 64.014050 37.150466 0.015659 C 4.348787 62.834568 37.461583 0.109502 C 4.220058 61.707841 36.623962 -0.205561 C 6.295833 48.180845 26.367280 0.001408 C 0.798225 50.269748 27.513841 0.017536 C 3.017792 54.666116 30.526374 0.010865 C 3.164609 57.052715 32.075429 0.024073 C 1.167870 49.695707 26.278804 -0.203505 C 0.376002 48.700872 25.665274 0.118331 C 6.624236 49.862769 28.127371 0.112968 C 5.901061 48.793824 27.574034 -0.192101 C 2.190310 55.781537 30.247893 -0.181533 C 2.313338 56.996191 30.950624 0.068576 C 3.974565 55.949855 32.374216 -0.197755 C 4.005674 54.804287 31.544573 0.065850 C 6.497974 77.468193 48.335420 -0.404095 C 0.940608 75.160728 43.192938 -0.396013 C 5.542187 72.900995 46.445516 -0.397575 C 4.353712 73.959891 40.822943 -0.407417 C 1.896396 71.977757 40.824393 -0.188270 C 5.391498 67.543706 42.226955 -0.193102 C 5.238205 62.761714 38.681390 -0.394916 C 3.294464 60.524590 34.641231 0.019629 C 2.197350 59.630243 34.691996 0.111246 C 2.185455 58.508541 33.838420 -0.200667 C 3.241536 58.257320 32.944958 0.018051 C 4.357091 59.129057 32.931905 0.112571 C 4.364551 60.257040 33.774602 -0.207367 C 1.041748 59.813635 35.647826 -0.403065 C 5.558511 58.900446 32.051497 -0.406442 C 4.456544 66.664433 43.088507 -0.131287 C 3.933959 67.369108 44.368507 -0.143967 C 2.549052 68.013490 44.167624 -0.153006 C 2.111417 68.788506 45.425867 -0.095291 C 0.803015 69.540913 45.184372 -0.351847 C 0.489882 71.343424 40.931000 -0.133488 C 6.658934 71.589621 39.679283 -0.153388 C 0.070052 70.791994 38.441345 -0.147792 C 6.076521 70.903787 37.307838 -0.101669 C 6.552796 70.168965 36.049594 -0.352566 O 1.268892 42.070312 22.297387 -0.782039 O 5.712531 41.773871 23.462078 -0.753971 O 4.055316 41.076732 22.147268 -0.650852 O 3.132422 84.427853 50.393574 -0.676707 O 1.430374 83.924155 49.055557 -0.763607 O 6.056372 83.659117 50.154254 -0.751618 O 3.614961 40.145121 24.938611 -0.783254 O 1.020399 41.301994 24.612991 -0.752710 O 6.401385 40.511904 25.874135 -0.649409 O 0.786353 85.168536 46.729075 -0.675310 O 6.122506 84.261628 47.834299 -0.763776 O 3.710303 85.345647 47.514480 -0.752739 O 5.961027 43.395084 25.285263 -0.781082 O 3.366465 42.534652 24.446192 -0.752518 O 1.709250 44.021880 24.499858 -0.650645 O 5.478489 81.624645 47.919874 -0.676522 O 3.776440 83.035251 48.152667 -0.763585 O 1.364238 82.216270 47.373789 -0.752770 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 Mg 2.560825 40.998854 23.486010 1.443486 25.687875 0.36067769E+03 0.81585421E+04 9.923119 8.267220 -0.953901 1.848341 0.999615 17.639604 51.077167 0.381050 0.710609 -0.923585 -0.026680 -0.055442 -0.037301 0.071952 0.054834 0.020977 0.057689 -0.127809 -0.104839 -0.066746 -0.058460 0.125206 13.079965 16.412377 0.142447 -0.433804 8.076851 -1.564345 14.750666 -0.000001 2 Mg 4.627194 84.559744 49.041052 1.455080 24.798861 0.33533293E+03 0.74456416E+04 9.678937 7.963722 -0.940028 1.862487 0.999591 17.200066 49.285925 0.388949 0.709230 -0.924367 0.027333 0.059921 0.033614 0.073942 0.053623 0.020542 0.054334 -0.132134 -0.108907 -0.067069 -0.057181 0.124250 12.910163 15.802818 0.441077 0.088909 7.919305 -1.669095 15.008368 -0.000001 3 Mg 4.906893 41.710228 25.272209 1.442332 25.744998 0.36166757E+03 0.81863905E+04 9.935375 8.276834 -0.953773 1.847791 0.999621 17.662985 51.158858 0.380954 0.710314 -0.923699 -0.026428 -0.004991 0.067251 0.072430 -0.009506 -0.058784 0.022003 0.008422 0.309643 -0.067988 -0.058585 0.126573 13.097682 16.434141 -0.447277 0.090398 14.457865 -2.111904 8.401041 -0.000001 4 Mg 2.281127 83.931273 47.291114 1.454877 24.786099 0.33514827E+03 0.74403311E+04 9.674724 7.960834 -0.939080 1.862924 0.999606 17.197005 49.269132 0.389080 0.709106 -0.924431 0.027405 -0.000990 -0.069188 0.074425 -0.008005 -0.056759 0.025249 0.005769 0.302662 -0.066801 -0.057255 0.124056 12.903629 15.793890 -0.142357 -0.427132 14.674184 -2.233527 8.242814 -0.000001 5 Mg 0.214758 42.901435 23.763042 1.440906 25.840234 0.36322180E+03 0.82303727E+04 9.957153 8.292729 -0.952751 1.847331 0.999629 17.698224 51.288020 0.380719 0.709993 -0.923805 -0.026868 0.061026 -0.029763 0.073020 -0.045649 0.037177 -0.080070 -0.090937 0.007752 -0.067048 -0.059093 0.126141 13.130220 16.477358 0.305105 0.343577 11.771800 3.689016 11.141502 -0.000001 6 Mg 6.973262 82.730017 48.710355 1.455674 24.756788 0.33466608E+03 0.74277420E+04 9.672911 7.959443 -0.939695 1.863270 0.999620 17.181865 49.236603 0.388755 0.709880 -0.924081 0.027484 -0.058965 0.034932 0.073841 -0.044530 0.036225 -0.079740 -0.088106 0.019794 -0.066540 -0.057869 0.124409 12.901091 15.790484 -0.297352 0.338359 11.782979 3.900541 11.129811 -0.000001 7 H 1.863889 46.332275 6.327480 0.104510 1.855942 0.16252476E+02 0.18405622E+03 2.191034 2.111692 -1.173500 2.242895 0.998965 3.965180 10.657339 0.525657 1.028899 -0.774826 -0.020850 0.011396 0.016740 0.029066 -0.008100 -0.002343 0.002183 0.004402 0.011328 -0.010289 0.001679 0.008610 2.215510 2.603874 -0.569448 -0.128822 2.242691 -0.006973 1.799966 -0.000001 8 H 3.575649 46.471703 5.768341 0.103723 1.868994 0.15902699E+02 0.17889499E+03 2.194764 2.082064 -1.099765 2.271805 0.999414 3.918605 10.454349 0.532636 1.022229 -0.777055 0.027545 0.013588 0.002154 0.030789 0.005874 0.001387 -0.001893 0.009497 -0.009816 -0.007255 -0.001949 0.009205 2.246425 2.319916 0.596658 -0.325111 2.455659 -0.392555 1.963702 -0.000001 9 H 2.590935 45.024670 5.295502 0.102395 1.731224 0.15061666E+02 0.16961707E+03 2.181890 2.100984 -1.213895 2.226653 0.998453 4.164455 11.661684 0.494887 1.099015 -0.752002 -0.001480 -0.026661 -0.012243 0.029375 -0.000740 0.004791 0.005646 -0.008117 0.008347 -0.008609 -0.000393 0.009002 2.201472 1.766661 0.062993 0.087231 2.211733 0.556666 2.626021 -0.000001 10 H 3.439180 45.782102 8.182574 0.072732 1.834717 0.16600396E+02 0.18897775E+03 2.180289 2.143166 -0.931933 2.349403 0.998373 3.983198 10.730570 0.518549 1.037587 -0.773267 -0.007141 0.027974 0.023558 0.037263 0.000790 -0.001119 0.001179 -0.012793 0.011604 -0.008494 0.003113 0.005382 2.169257 1.830076 0.189762 0.156786 2.352932 0.410366 2.324764 -0.000001 11 H 4.235130 44.522228 7.150596 0.075339 1.753928 0.15751441E+02 0.18045296E+03 2.260603 2.199335 -1.090991 2.287232 0.996294 4.290006 12.354627 0.464268 1.151580 -0.738858 0.028652 -0.023272 -0.018152 0.041134 -0.006558 -0.007650 -0.004992 0.007694 -0.011613 -0.013298 0.002193 0.011105 2.318016 2.963397 -0.494089 -0.217664 2.050870 0.009641 1.939782 -0.000002 12 H 2.125360 43.217135 7.038188 0.074731 1.444506 0.12827074E+02 0.14136928E+03 2.070943 2.051848 -1.146748 2.264102 0.994791 4.382622 12.900425 0.451528 1.230818 -0.717553 0.006196 -0.028157 -0.023219 0.037018 0.003116 0.002030 0.005680 -0.015393 0.013371 -0.010595 -0.000704 0.011300 2.092563 1.950859 0.161150 -0.045895 2.028776 0.366015 2.298054 -0.000000 13 H 1.263462 44.497106 8.000546 0.073748 1.865215 0.17066022E+02 0.19826161E+03 2.312184 2.256177 -1.047330 2.303988 0.996966 4.234353 12.038303 0.471362 1.118524 -0.748796 -0.025705 0.023637 0.013957 0.037607 -0.004231 -0.005899 -0.000422 0.001942 -0.020828 -0.009812 0.000689 0.009122 2.374047 3.104406 -0.215606 -0.246923 2.068581 -0.108910 1.949153 -0.000001 14 H 2.706083 44.056213 9.970948 0.076418 1.848885 0.17587243E+02 0.20622066E+03 2.314377 2.306022 -1.088666 2.286291 0.996268 4.277446 12.287540 0.460693 1.133863 -0.744943 -0.006559 0.021655 0.027468 0.035587 0.000634 -0.001230 0.001928 -0.015332 0.023741 -0.011737 0.003031 0.008706 2.325201 2.165006 0.102092 0.176064 2.132758 0.376959 2.677839 -0.000002 15 H 3.719373 42.937023 8.982483 0.075543 1.521944 0.13042130E+02 0.14625384E+03 2.234506 2.131939 -1.682329 2.018756 0.991304 4.938450 15.308422 0.417941 1.306870 -0.697619 0.029050 -0.018832 -0.013253 0.037070 -0.003718 -0.002000 -0.001838 0.009373 0.000462 -0.006888 0.000688 0.006200 2.407113 3.423316 -0.441181 -0.038811 1.836572 -0.059767 1.961451 -0.000001 16 H 1.781053 41.369404 8.701101 0.078658 1.361736 0.12202171E+02 0.13381282E+03 2.037424 2.038183 -1.333375 2.178834 0.993409 4.582586 13.788985 0.437487 1.276676 -0.705711 -0.000227 -0.021972 -0.034066 0.040538 0.002132 -0.008111 0.013540 -0.010963 0.007596 -0.016229 -0.001424 0.017653 2.069760 2.095052 0.018243 0.061765 1.877842 0.362988 2.236387 -0.000002 17 H 2.340521 41.564101 10.382869 0.077433 1.449158 0.12517385E+02 0.13753883E+03 2.097197 2.042953 -1.228317 2.229433 0.994108 4.441343 13.185491 0.445820 1.250358 -0.712535 0.020084 -0.010833 0.035390 0.042109 -0.001625 0.006181 -0.008814 0.004606 0.007519 -0.010383 -0.001715 0.012098 2.193848 2.423141 -0.291615 0.439381 1.747342 -0.329571 2.411063 -0.000002 18 H 1.401344 38.603461 10.286416 0.115520 1.372407 0.11919344E+02 0.12839115E+03 1.975460 1.960207 -1.031036 2.330004 0.999072 4.026666 11.544871 0.470371 1.208879 -0.724074 -0.013849 0.030590 0.003454 0.033756 -0.002170 0.000818 0.005214 -0.012699 -0.029487 -0.011220 -0.001525 0.012745 1.958047 1.864174 0.000702 0.035749 2.314851 0.152456 1.695116 -0.000001 19 H 1.783872 36.999415 11.038461 0.102888 1.749606 0.14903849E+02 0.16585322E+03 2.134164 2.041795 -1.048925 2.296007 0.999522 3.944877 10.653579 0.524715 1.048955 -0.767906 -0.004249 -0.019337 0.024765 0.031706 0.003676 0.001970 -0.006605 -0.003454 0.017207 -0.009047 -0.000701 0.009748 2.190094 2.021606 -0.114266 0.454553 1.853417 -0.419064 2.695261 -0.000001 20 H 2.323841 37.347356 9.346540 0.101202 1.648798 0.13892244E+02 0.15437805E+03 2.167057 2.056088 -1.197455 2.233806 0.998535 4.220109 12.006258 0.483004 1.141148 -0.739848 0.011277 -0.012249 -0.026319 0.031144 0.000759 -0.006451 0.009453 0.003801 0.004113 -0.012032 0.000725 0.011307 2.281178 3.015553 0.016018 -0.644233 1.685955 -0.005643 2.142027 -0.000001 21 H 6.457306 37.048403 10.334280 0.068602 1.850975 0.16599879E+02 0.19155114E+03 2.297422 2.220765 -1.018385 2.312436 0.997463 4.251196 12.052817 0.476425 1.114119 -0.749397 -0.019874 0.016924 0.027414 0.037854 -0.002172 -0.002337 0.000760 0.014153 0.025186 -0.011608 0.002250 0.009358 2.361129 2.771184 -0.166429 -0.613149 1.825165 0.090505 2.487037 -0.000001 22 H 0.335620 35.838773 9.353067 0.070757 1.927080 0.17235130E+02 0.19801024E+03 2.254519 2.182234 -0.959568 2.334843 0.998340 4.034200 10.910243 0.514533 1.036142 -0.773702 0.016803 -0.030390 -0.014467 0.037619 -0.006414 0.004435 0.003944 -0.003531 -0.003163 -0.010032 0.002816 0.007215 2.271708 1.964346 -0.162945 0.067875 3.044403 0.099548 1.806375 -0.000001 23 H 0.508899 37.436539 7.450109 0.075468 1.806325 0.16643107E+02 0.19197262E+03 2.257951 2.225935 -0.991992 2.328559 0.997296 4.161368 11.755262 0.475641 1.116405 -0.749802 0.021606 -0.017017 -0.025510 0.037513 -0.005632 -0.003985 0.005757 0.010503 0.015440 -0.011232 -0.000177 0.011409 2.304691 2.739439 -0.091783 -0.476843 1.812510 0.010580 2.362125 -0.000001 24 H -0.255731 38.736608 8.435673 0.079556 1.379247 0.12400261E+02 0.13706167E+03 2.079271 2.073897 -1.551704 2.081922 0.991559 4.749218 14.528845 0.426036 1.300694 -0.699724 -0.006144 0.035508 0.013442 0.038461 0.001629 0.008067 0.001392 -0.016829 -0.010130 -0.013297 0.002596 0.010700 2.073815 1.952684 -0.130694 0.054688 2.471716 0.020530 1.797045 -0.000001 25 H 4.686424 37.223001 8.632206 0.070741 1.840546 0.16903497E+02 0.19773689E+03 2.346503 2.283732 -1.323177 2.171338 0.994894 4.577731 13.462933 0.452533 1.157031 -0.735606 -0.020018 0.012429 0.025343 0.034604 0.001290 -0.003308 -0.000657 0.014079 0.019361 -0.010391 0.001612 0.008780 2.417001 2.890480 -0.155050 -0.580271 1.913350 0.043804 2.447174 -0.000002 26 H 5.502925 36.062360 7.534234 0.069837 1.945894 0.17380040E+02 0.20028057E+03 2.271635 2.193589 -0.959178 2.328826 0.998741 4.078927 11.081699 0.511949 1.038224 -0.772592 0.010747 -0.031537 -0.017579 0.037671 -0.001623 0.002278 0.008242 -0.003313 -0.008144 -0.009432 0.000558 0.008875 2.289026 1.945381 -0.087282 0.075269 3.051048 0.265082 1.870649 -0.000001 27 H 5.736802 38.258032 5.911208 0.085396 1.799101 0.16446213E+02 0.19099297E+03 2.327007 2.269598 -1.324727 2.195074 0.992461 4.349572 12.728043 0.449047 1.174527 -0.733158 0.031899 0.019027 -0.016040 0.040459 -0.000378 -0.009809 -0.006288 0.005330 -0.002811 -0.011817 -0.000330 0.012148 2.395260 2.795358 0.334351 -0.555631 1.998993 -0.316753 2.391430 -0.000002 28 H 4.309808 37.191598 5.924987 0.067476 1.864841 0.16359809E+02 0.18532040E+03 2.186669 2.111544 -0.903463 2.350676 0.999352 4.001671 10.708346 0.529063 1.022006 -0.777203 -0.025729 -0.025721 -0.011758 0.038233 0.001100 0.005477 0.001164 -0.004093 -0.016451 -0.008698 0.002747 0.005951 2.216017 2.212824 0.357735 0.410879 2.240937 0.432075 2.194290 -0.000002 29 H 5.256633 84.813478 67.024875 0.121071 1.409123 0.11435331E+02 0.12356476E+03 2.107778 1.985558 -1.376152 2.172062 0.996738 4.388620 13.170666 0.438443 1.292848 -0.702470 -0.015956 -0.023405 0.007982 0.029430 0.006333 -0.000637 -0.003507 0.001305 -0.007545 -0.006496 -0.001883 0.008379 2.266903 3.168178 0.492121 -0.086020 1.778473 -0.148947 1.854057 -0.000000 30 H 5.958552 86.465256 67.301181 0.123516 1.838182 0.17145460E+02 0.19909743E+03 2.293180 2.269309 -1.142010 2.273988 0.998895 4.019481 11.365441 0.468296 1.126339 -0.748690 0.002127 0.026326 0.016541 0.031164 -0.005563 0.003106 0.010197 -0.016933 -0.007544 -0.013393 -0.002602 0.015995 2.276400 2.242666 -0.232674 -0.039849 2.429095 0.191447 2.157439 -0.000001 31 H 6.243317 85.606080 65.746325 0.119812 1.429153 0.12061823E+02 0.13271681E+03 2.148305 2.056465 -1.717475 2.017544 0.994576 4.706989 14.478979 0.423382 1.314803 -0.696183 0.005173 0.001436 -0.028166 0.028673 -0.000179 0.005910 -0.005127 0.007721 0.033568 -0.010839 -0.003633 0.014471 2.285527 2.100262 -0.002901 -0.097827 1.700391 -0.253185 3.055928 -0.000001 32 H 3.529462 82.743417 70.555210 0.125074 1.783079 0.15085243E+02 0.17115044E+03 2.300999 2.160570 -1.290706 2.205293 0.998765 4.145480 11.923005 0.465227 1.160422 -0.736642 -0.004979 -0.001270 0.030644 0.031072 -0.000800 0.006649 -0.004584 -0.000606 0.040781 -0.009201 -0.007276 0.016477 2.482537 2.108423 -0.095642 -0.081859 1.706331 -0.114293 3.632856 -0.000001 33 H 3.665087 81.778728 69.042416 0.123970 1.644510 0.14287240E+02 0.15846897E+03 2.108583 2.049547 -1.106561 2.284290 0.999446 3.914345 10.807416 0.500854 1.102551 -0.752904 -0.009557 -0.025935 -0.012074 0.030162 0.002142 0.005697 0.004142 -0.010801 -0.015247 -0.009981 -0.000303 0.010284 2.082962 1.767432 -0.166152 -0.046584 2.391453 0.384481 2.090001 -0.000001 34 H 4.564217 83.342579 69.207039 0.118820 1.531200 0.12727544E+02 0.14008267E+03 2.155697 2.039975 -1.343375 2.179110 0.997597 4.345898 12.808517 0.453868 1.226130 -0.717812 0.018988 0.018975 -0.011023 0.029019 0.005789 -0.003335 -0.007025 0.006355 -0.012624 -0.009923 -0.001634 0.011557 2.283800 3.172139 0.428257 -0.204131 1.710156 -0.129056 1.969103 -0.000001 35 H 6.482689 85.018223 69.459413 0.105551 1.830987 0.15539274E+02 0.17802359E+03 2.360810 2.213674 -1.440158 2.158603 0.994261 4.202027 12.236349 0.452097 1.182573 -0.731479 -0.032112 0.015946 0.021463 0.041786 -0.014253 -0.003403 0.001947 0.016535 0.022029 -0.020149 0.005296 0.014853 2.507798 3.062910 -0.261361 -0.533970 1.736947 0.046753 2.723539 -0.000000 36 H 3.308600 83.342579 66.829792 0.107820 1.305584 0.10259979E+02 0.10841107E+03 2.038426 1.913539 -1.478981 2.149867 0.991308 4.317170 13.011823 0.433131 1.338319 -0.693135 0.028856 -0.016888 -0.022564 0.040336 -0.011805 -0.004006 -0.000907 0.010816 0.025887 -0.017630 0.005948 0.011681 2.181125 2.523182 -0.325161 -0.558505 1.686429 0.193060 2.333763 -0.000000 37 H 3.285182 40.242678 1.590391 0.125818 1.546881 0.12957989E+02 0.14188091E+03 2.104396 2.010130 -1.263074 2.224931 0.998048 4.057044 11.555203 0.478385 1.169343 -0.733434 -0.017937 0.020917 0.013923 0.030873 -0.004113 -0.009611 0.003531 -0.000176 -0.005881 -0.010250 -0.001646 0.011896 2.207937 2.576297 -0.234815 -0.622826 1.704224 0.262770 2.343290 -0.000000 38 H 3.651520 39.191317 0.171150 0.120472 1.715549 0.14342261E+02 0.15761518E+03 2.089145 1.992015 -1.152170 2.264988 0.999207 3.786837 10.065884 0.537188 1.037526 -0.772276 -0.008243 -0.011690 -0.024366 0.028254 0.007065 0.003182 0.003624 -0.002674 0.008320 -0.008579 -0.000763 0.009342 2.124146 1.976132 0.298444 0.353861 1.925229 0.357170 2.471077 -0.000002 39 H 4.700846 39.110927 1.637530 0.123404 1.768975 0.15505978E+02 0.17424108E+03 2.158361 2.092704 -1.206752 2.239438 0.999013 3.886654 10.541644 0.514644 1.059126 -0.766187 0.024565 -0.015324 0.014858 0.032542 -0.004745 0.003332 -0.008997 0.007395 -0.009135 -0.011667 0.000080 0.011586 2.201939 2.056119 -0.276649 0.405561 2.103573 -0.474109 2.446125 -0.000001 40 H 3.070944 38.711486 7.439231 0.084473 1.494295 0.12570739E+02 0.13848117E+03 2.154884 2.056747 -1.296247 2.202278 0.993586 4.464658 13.337465 0.440600 1.261921 -0.709824 -0.026768 -0.013915 0.018433 0.035354 0.003091 -0.009327 0.004672 0.004675 -0.023008 -0.014321 0.003401 0.010920 2.286550 3.032321 0.287989 -0.425381 1.784757 -0.198313 2.042573 -0.000001 41 H 3.573611 39.514137 5.932964 0.083222 1.770272 0.15462959E+02 0.17819731E+03 2.348826 2.230263 -1.416131 2.136802 0.995270 4.605504 13.767807 0.440602 1.206288 -0.722687 -0.008285 0.011047 -0.035305 0.037909 -0.004076 0.006636 0.002841 -0.004115 0.037034 -0.012776 -0.001664 0.014439 2.504382 2.607721 -0.261838 0.581600 2.001800 -0.522009 2.903625 -0.000001 42 H 0.263265 43.602759 9.949917 0.086704 1.819069 0.17342838E+02 0.20318327E+03 2.302889 2.296876 -1.249317 2.211901 0.996753 4.354387 12.612165 0.458302 1.140739 -0.741846 -0.002786 0.035830 -0.010887 0.037551 -0.006280 0.002098 -0.000772 -0.018054 -0.039217 -0.013480 -0.004114 0.017594 2.302568 2.409516 -0.001529 -0.207197 2.467824 -0.083608 2.030363 -0.000000 43 H 0.362364 42.268776 11.137815 0.088215 1.477365 0.12446869E+02 0.13717584E+03 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3.609551 26.550296 29.985366 0.074942 1.859828 0.17008213E+02 0.19747054E+03 2.310604 2.254764 -1.046383 2.305235 0.997033 4.226336 12.021431 0.470639 1.120920 -0.748214 -0.024856 0.000473 -0.027285 0.036912 -0.002717 0.006782 0.004093 0.009092 -0.001485 -0.009644 0.000216 0.009429 2.372362 3.101735 -0.105913 0.309646 2.072122 0.106077 1.943228 -0.000001 132 H 5.052170 28.477161 29.381989 0.076538 1.850560 0.17608517E+02 0.20653499E+03 2.315861 2.307456 -1.090970 2.285302 0.996267 4.279538 12.295959 0.460532 1.133902 -0.744928 -0.006797 0.013084 -0.032549 0.035733 -0.001578 -0.000147 -0.002623 -0.016889 0.020188 -0.011964 0.003277 0.008687 2.326708 2.166346 0.101543 -0.176602 2.216476 -0.424915 2.597303 -0.000002 133 H 6.065460 28.180720 30.845468 0.076832 1.520941 0.13033986E+02 0.14617011E+03 2.235236 2.132572 -1.690955 2.015539 0.991245 4.940012 15.324079 0.417410 1.308463 -0.697262 0.028678 -0.002169 0.023388 0.037069 0.000183 0.003513 -0.001212 0.003790 -0.014904 -0.006351 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2.295990 2.219473 -1.022643 2.311023 0.997496 4.250719 12.049233 0.476796 1.113440 -0.749534 -0.019437 0.015193 -0.028132 0.037417 -0.000862 0.003323 -0.008464 -0.000014 -0.016936 -0.011282 0.002197 0.009085 2.359611 2.769318 -0.447225 0.450217 2.241688 -0.331420 2.067828 -0.000001 140 H 2.681708 32.050781 36.807441 0.070507 1.926487 0.17229956E+02 0.19794166E+03 2.254504 2.182307 -0.957455 2.335891 0.998272 4.033395 10.908843 0.514368 1.036523 -0.773609 0.016644 0.002626 0.033883 0.037842 0.006794 0.003447 -0.000569 0.002102 0.014260 -0.009757 0.002639 0.007118 2.271662 1.964504 0.140211 0.107050 2.029725 0.486182 2.820756 -0.000001 141 H 2.854989 29.603888 36.375214 0.076583 1.802574 0.16598712E+02 0.19132601E+03 2.254247 2.222475 -0.980998 2.332793 0.997346 4.156714 11.736640 0.476185 1.115913 -0.749911 0.021063 -0.012556 0.027303 0.036698 -0.001392 0.007205 -0.008806 0.005631 -0.000138 -0.011419 -0.000735 0.012153 2.300768 2.734245 -0.366084 0.316917 2.212060 -0.242588 1.956000 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0.17182982E+03 2.304582 2.163530 -1.289684 2.205082 0.998790 4.150034 11.938549 0.465098 1.159872 -0.736768 -0.004867 0.027061 -0.013944 0.030829 0.005957 -0.002345 -0.006658 -0.019778 -0.016401 -0.008976 -0.007557 0.016533 2.486795 2.111289 -0.023350 0.124141 3.257028 -0.779420 2.092066 -0.000001 151 H 1.318992 102.643470 39.698863 0.124798 1.643871 0.14278651E+02 0.15835218E+03 2.108311 2.049135 -1.110688 2.282983 0.999408 3.911523 10.799395 0.500823 1.102771 -0.752856 -0.010376 0.001865 0.027886 0.029812 0.003718 -0.004178 0.003812 0.002824 0.025155 -0.009850 -0.000345 0.010195 2.082703 1.766836 0.042688 0.167067 1.831778 -0.061656 2.649495 -0.000001 152 H 2.218121 102.004113 38.262217 0.118616 1.535437 0.12769702E+02 0.14066042E+03 2.159293 2.042984 -1.346749 2.177122 0.997639 4.352465 12.832317 0.453664 1.225690 -0.717889 0.018924 -0.018525 -0.010586 0.028520 -0.006332 -0.003173 0.004755 0.002784 -0.023546 -0.009736 -0.002191 0.011927 2.287904 3.179188 -0.392434 -0.269657 2.019298 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-0.000001 246 H 1.093129 53.762976 35.557174 0.073771 1.826642 0.16509311E+02 0.18769724E+03 2.174825 2.138104 -0.930999 2.350596 0.998355 3.973311 10.699739 0.518821 1.038388 -0.773057 -0.007229 -0.033991 0.012720 0.037006 0.000793 0.001477 -0.000460 -0.012625 0.009727 -0.008181 0.003345 0.004836 2.163779 1.826067 -0.229595 0.085528 2.679436 -0.216387 1.985835 -0.000001 247 H 1.889078 55.286632 34.982081 0.075188 1.751017 0.15724150E+02 0.18011693E+03 2.261446 2.200215 -1.094681 2.286342 0.996278 4.287962 12.360199 0.463153 1.154501 -0.738166 0.028483 0.027397 -0.011153 0.041064 0.009889 -0.001776 0.001597 0.013684 0.005929 -0.013341 0.002227 0.011114 2.318894 2.964518 0.435451 -0.319099 1.976577 -0.052796 2.015589 -0.000002 248 H 6.817507 56.036527 33.908041 0.075763 1.438915 0.12766211E+02 0.14056843E+03 2.068212 2.049173 -1.158003 2.260898 0.994781 4.375030 12.883235 0.450976 1.233464 -0.716979 0.006386 0.033807 -0.012938 0.036757 -0.003366 0.001452 -0.003156 -0.019313 0.000500 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0.12816791E+03 1.972986 1.957816 -1.029446 2.330860 0.999024 4.022876 11.524863 0.471156 1.207448 -0.724411 -0.013947 -0.018162 0.024605 0.033613 0.000455 -0.002389 -0.011670 -0.001515 0.005098 -0.011079 -0.001725 0.012804 1.955575 1.861782 -0.031183 -0.017229 1.979694 -0.343997 2.025251 -0.000001 255 H 6.476008 55.681048 26.523201 0.103583 1.744558 0.14850468E+02 0.16511968E+03 2.130797 2.038762 -1.044410 2.298306 0.999498 3.937880 10.632016 0.524835 1.049601 -0.767748 -0.004582 -0.011837 -0.028740 0.031419 -0.003859 0.002065 0.006049 -0.002466 0.018645 -0.009117 -0.000330 0.009447 2.186525 2.018347 -0.335603 -0.325289 2.118570 0.572710 2.422658 -0.000001 256 H -0.022221 56.972325 27.670487 0.100651 1.650757 0.13913001E+02 0.15466327E+03 2.168569 2.057464 -1.194846 2.234287 0.998558 4.223127 12.016156 0.482908 1.140972 -0.739892 0.011651 0.028614 0.002766 0.031019 0.005423 0.003463 -0.002963 -0.007230 -0.029875 -0.011909 0.000365 0.011544 2.282815 3.018202 0.550368 0.336305 2.024337 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0.11427157E+02 0.12342612E+03 2.105102 1.983218 -1.368198 2.174812 0.996910 4.384034 13.144396 0.439342 1.290726 -0.702919 -0.015677 0.005006 -0.023626 0.028793 -0.002414 0.006382 0.000171 0.006688 0.008482 -0.006399 -0.002549 0.008948 2.263778 3.162987 -0.171217 0.468370 1.704250 0.107002 1.924098 -0.000000 266 H 1.266409 65.963526 41.230513 0.123000 1.838543 0.17149186E+02 0.19914925E+03 2.293430 2.269529 -1.145683 2.272470 0.998845 4.020189 11.367266 0.468287 1.126313 -0.748702 0.002041 -0.027872 0.014705 0.031580 0.000032 -0.006026 -0.010220 -0.016256 -0.006739 -0.012985 -0.002681 0.015666 2.276646 2.242934 0.150950 -0.181646 2.391270 -0.213374 2.195734 -0.000000 267 H 1.551174 67.739658 41.263872 0.120104 1.428444 0.12051785E+02 0.13255300E+03 2.145878 2.054247 -1.717769 2.017406 0.994598 4.701562 14.450193 0.424114 1.313061 -0.696549 0.005170 0.023618 0.015188 0.028552 -0.004891 -0.002868 0.011484 -0.003457 0.000822 -0.010783 -0.003545 0.014329 2.282780 2.097740 0.085975 0.046301 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2.686559 4.084499 -0.326366 0.016958 2.289321 0.177937 1.685857 -0.000000 301 H 0.050769 80.097221 46.830604 0.128576 1.774465 0.14094592E+02 0.15891450E+03 2.371609 2.144089 -1.695145 2.042921 0.991476 4.315076 12.813408 0.444151 1.223107 -0.719257 -0.037071 0.007557 -0.011853 0.039647 0.001648 0.008964 -0.001174 0.005363 -0.040467 -0.016710 0.004032 0.012678 2.615473 3.801015 -0.139580 -0.030391 2.348559 0.172305 1.696844 0.000000 302 H 0.094687 45.634719 25.831348 0.132263 1.800106 0.14516324E+02 0.16456349E+03 2.394102 2.179777 -1.550417 2.117765 0.991023 4.181883 12.373789 0.440180 1.227436 -0.720006 0.039537 -0.009538 0.012154 0.042449 0.000970 0.009427 -0.002245 0.007667 -0.042161 -0.017506 0.003476 0.014030 2.615854 3.769929 -0.148814 0.045853 2.352786 0.170992 1.724848 0.000000 303 H 2.253302 46.203735 25.408549 0.105283 1.606866 0.12191043E+02 0.13353183E+03 2.276295 2.034263 -1.665432 2.064325 0.990688 4.401222 13.193873 0.439296 1.272930 -0.706909 -0.047818 0.009740 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5.012137 48.435834 28.086759 0.110409 1.938317 0.16992762E+02 0.19731045E+03 2.387879 2.270470 -1.434242 2.159758 0.995879 4.061693 11.565957 0.463683 1.137625 -0.745210 -0.035611 -0.015907 0.021939 0.044749 0.010846 -0.014097 0.002531 0.005493 0.002322 -0.018573 0.000797 0.017776 2.463056 2.934523 0.433762 -0.340247 2.335867 0.244656 2.118778 -0.000000 310 H 1.456999 55.721244 29.450159 0.095774 1.437684 0.12236290E+02 0.13532079E+03 2.162466 2.080704 -1.770750 1.995992 0.991495 4.784813 14.827209 0.417435 1.326790 -0.693578 -0.028028 -0.003239 -0.028696 0.040243 -0.001795 0.014571 0.004937 -0.001781 -0.003138 -0.016567 0.002309 0.014257 2.260824 2.561046 0.061616 0.527702 1.989511 0.204773 2.231915 -0.000001 311 H 4.632778 56.020197 33.227066 0.106532 1.649456 0.14048715E+02 0.15923984E+03 2.305439 2.181795 -1.689580 2.049372 0.991169 4.490820 13.640693 0.425274 1.270640 -0.708087 0.024568 0.004722 0.031914 0.040550 -0.005203 0.007914 0.010612 -0.011154 0.010803 -0.016495 0.001996 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-0.349581 31.480964 0.53304358E+03 0.13105467E+05 8.276438 7.332622 0.324827 2.034839 0.999789 32.864175 94.680367 0.658611 0.378257 -1.096863 0.024331 -0.050663 0.078072 0.096198 0.000334 -0.002955 -0.002332 -0.005603 0.015009 -0.006103 -0.000549 0.006652 8.694999 7.450753 -0.193905 0.034656 9.056567 -1.920194 9.577679 -0.000002 362 C 3.269208 45.030951 7.373237 -0.101380 29.223714 0.47819487E+03 0.11486522E+05 8.143763 7.148833 -0.055715 1.956720 0.999146 29.675524 85.581718 0.636247 0.400771 -1.076940 -0.076651 -0.001477 -0.052202 0.092750 -0.006920 -0.022606 -0.025149 -0.046233 0.047000 -0.044778 0.002239 0.042539 8.794648 8.266723 0.874476 -0.638795 8.913381 -2.480153 9.203839 0.000013 363 C 2.238957 43.988383 7.837373 -0.146221 30.963236 0.52315470E+03 0.12902759E+05 8.592007 7.579292 -0.188112 1.912290 0.998509 30.840540 91.292033 0.603108 0.411774 -1.065464 0.055498 0.010681 0.033063 0.065477 -0.001272 -0.025888 -0.029098 -0.060695 0.026230 -0.049527 -0.000870 0.050397 9.472598 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39.093342 6.886619 -0.190596 32.400954 0.54374036E+03 0.13552107E+05 8.834879 7.718079 -0.241629 1.891893 0.998193 31.504724 94.012252 0.598181 0.410826 -1.065164 0.077357 -0.026042 0.021923 0.084515 -0.004529 0.001307 0.004648 -0.011955 -0.005660 -0.007995 -0.001857 0.009853 9.815412 11.679196 -0.508120 1.174439 8.756330 0.437045 9.010711 -0.000007 381 C 0.415995 42.501155 10.050722 -0.190336 36.098861 0.54176812E+03 0.13511379E+05 9.611643 7.740416 -0.361219 1.856055 0.997446 31.644313 94.932266 0.592207 0.414712 -1.061033 0.041761 -0.041439 -0.056243 0.081390 0.016529 -0.001175 -0.011693 0.028260 -0.004925 -0.025384 0.001303 0.024081 12.425810 19.973043 2.135637 -0.627322 6.855686 0.393107 10.448702 -0.000011 382 C 4.991951 43.488454 11.765124 -0.402263 33.369542 0.57135641E+03 0.14364961E+05 8.697056 7.668742 -0.048933 1.917112 0.998832 34.202441 101.284069 0.631155 0.385987 -1.085887 -0.012155 -0.064632 0.019961 0.068728 0.010874 0.002300 -0.004781 -0.030600 -0.018890 -0.016919 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0.46155191E+03 0.11021330E+05 9.566559 7.335294 -0.167818 1.948418 0.999342 27.638027 80.236549 0.586742 0.437165 -1.050700 0.008245 -0.064527 0.014933 0.066744 0.013593 0.004839 -0.030167 -0.049060 -0.041435 -0.035427 -0.012646 0.048073 12.212813 7.732226 0.674814 -4.739977 9.453153 -1.026236 19.453058 0.000021 424 C 1.879208 84.699172 60.926562 0.007898 40.515577 0.49713278E+03 0.12064544E+05 10.378173 7.515000 -0.158318 1.937402 0.998944 28.705369 83.358634 0.592449 0.426007 -1.060043 0.001175 0.022589 0.028411 0.036315 0.008098 -0.014714 -0.014310 0.014011 0.044105 -0.020495 -0.009324 0.029819 14.757981 8.272107 0.609311 -5.606355 9.269461 -0.498880 26.732377 -0.000002 425 C 2.112523 85.979143 60.361621 -0.198720 42.133325 0.56137862E+03 0.14044956E+05 10.439807 7.832834 0.111379 1.978923 0.999833 31.991465 94.348062 0.597349 0.409839 -1.070273 -0.004431 -0.016471 0.006039 0.018094 -0.003161 0.011584 0.007830 -0.006641 -0.019564 -0.018033 0.006896 0.011137 13.890877 9.140769 0.850454 -6.922470 9.585781 -2.187047 22.946080 -0.000011 426 C 2.735755 86.132388 59.107003 0.115588 34.752955 0.43376386E+03 0.10167413E+05 9.400991 7.043918 -0.051467 1.986007 0.999256 26.986257 76.857415 0.609176 0.428950 -1.058895 0.017294 0.065251 -0.007361 0.067904 0.012713 -0.000696 -0.027458 -0.039126 -0.062331 -0.033672 -0.010952 0.044624 12.156342 8.141309 0.865221 -6.050721 9.669253 -0.507604 18.658464 0.000018 427 C 1.279701 83.906570 71.029499 0.014588 45.654526 0.47595633E+03 0.11420401E+05 11.278010 7.341921 -0.334337 1.886611 0.998673 28.309048 81.621401 0.601047 0.424701 -1.061341 -0.013635 -0.013748 -0.031402 0.036892 -0.017554 -0.013610 -0.013567 0.004134 0.048850 -0.033250 0.009456 0.023794 19.144934 10.377368 2.775906 -2.027573 8.549040 -3.256291 38.508394 -0.000004 428 C 2.002736 84.765746 71.895403 0.111779 37.808905 0.43740464E+03 0.10269022E+05 9.957802 7.061589 -0.130531 1.958989 0.999390 27.094624 77.100198 0.610250 0.427516 -1.060316 0.041023 0.053787 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11.180968 7.306578 -0.277665 1.905392 0.998791 28.219367 81.118597 0.604541 0.423129 -1.062964 0.027268 -0.013239 -0.014844 0.033751 0.015315 -0.016198 0.003894 -0.030415 0.064117 -0.036923 0.010495 0.026428 17.788471 15.503838 -1.963311 -8.519288 7.649512 -2.769239 30.212062 0.000009 432 C 5.363850 40.973731 9.915832 0.011611 42.406824 0.49031405E+03 0.11887935E+05 10.787192 7.544631 -0.193608 1.929114 0.998987 28.781685 84.230824 0.580285 0.435344 -1.051663 -0.024474 -0.014972 0.022060 0.036191 -0.018248 0.003375 -0.002183 -0.022862 0.051277 -0.030155 0.010965 0.019191 15.740330 13.455567 3.517266 -3.921677 7.987264 -0.271674 25.778160 -0.000025 433 C 5.510665 41.121951 7.074449 0.023435 40.341954 0.46521854E+03 0.11150849E+05 10.499523 7.398648 -0.293631 1.903073 0.998736 28.420211 83.148370 0.579130 0.441244 -1.046386 0.012958 0.012673 -0.027130 0.032628 -0.025345 -0.000029 0.003878 0.002574 0.051610 -0.034131 0.014362 0.019769 15.103700 10.723168 3.076919 -0.114443 8.216023 -1.355084 26.371910 0.000022 434 C 3.513934 39.780432 16.344117 -0.203324 47.241431 0.56109724E+03 0.14049596E+05 11.307656 7.846685 -0.003505 1.947281 0.999489 32.047859 94.849731 0.594449 0.411496 -1.068171 -0.004623 -0.000236 -0.008528 0.009703 -0.005501 0.002282 -0.004800 -0.013797 -0.044704 -0.015795 -0.001351 0.017146 16.464933 12.743396 -1.662199 -5.093215 7.552371 -3.294093 29.099032 -0.000022 435 C 2.722067 39.746517 17.512434 0.116373 37.586201 0.43740858E+03 0.10274096E+05 9.933585 7.079898 -0.088994 1.974620 0.999374 27.021236 77.031381 0.606809 0.429732 -1.058435 0.016784 -0.054522 0.033495 0.066153 0.000587 0.020312 -0.027132 -0.016693 0.066981 -0.033306 -0.010926 0.044232 13.589123 12.461802 -2.836615 -4.417872 7.919983 -2.556134 20.385584 0.000030 436 C 1.932097 41.297807 15.275153 0.115194 38.584351 0.43278095E+03 0.10129817E+05 10.073831 7.012870 -0.130212 1.959645 0.999135 26.968781 76.535002 0.614070 0.426142 -1.061557 -0.036415 0.030742 -0.047651 0.067392 -0.000894 0.020278 -0.026267 -0.024204 0.052812 -0.033079 -0.009155 0.042234 14.389099 13.059689 -2.677234 -3.193511 6.455212 -2.111293 23.652397 0.000008 437 C 1.208923 41.353075 16.477556 -0.195656 45.159828 0.52682260E+03 0.12968115E+05 10.902387 7.544483 0.079165 1.969946 0.999815 31.654154 92.491102 0.614141 0.405159 -1.073731 0.004963 -0.008721 0.013975 0.017204 -0.005847 0.015097 0.003695 -0.003730 -0.011373 -0.019041 0.005264 0.013777 16.156903 12.245826 -1.888661 -5.590170 6.809628 -2.063571 29.415256 0.000004 438 C 4.536368 40.174848 9.089090 -0.183419 41.366050 0.59128373E+03 0.15055737E+05 10.448761 8.159135 -0.247369 1.874624 0.998718 32.468028 98.068613 0.569740 0.422205 -1.057451 0.014422 0.013453 0.002799 0.019920 -0.017865 -0.006582 0.001107 -0.031034 -0.057646 -0.022915 -0.010623 0.033539 13.430658 10.883195 2.426184 -0.218069 7.854123 1.818213 21.554656 0.000015 439 C 4.659395 40.176104 7.685803 0.070613 33.601648 0.45154405E+03 0.10759563E+05 9.399344 7.374647 -0.191691 1.944730 0.999096 27.929227 81.891248 0.569112 0.451662 -1.038665 -0.012063 -0.045666 -0.010532 0.048393 -0.009740 0.016310 0.022920 -0.016883 -0.042169 -0.036755 0.008761 0.027994 11.655984 9.263749 3.172704 -1.024295 8.669006 0.504080 17.035198 -0.000010 440 C -0.717579 41.932139 7.880160 -0.198941 41.690497 0.56879521E+03 0.14332414E+05 10.451697 7.953122 -0.140264 1.906045 0.998948 32.353469 96.969891 0.582897 0.417014 -1.061540 -0.001334 -0.005407 0.005827 0.008061 0.009059 -0.000965 -0.003139 0.020338 -0.034204 -0.012880 -0.006573 0.019453 13.578788 12.170459 3.436135 2.668105 7.531008 1.019816 21.034895 -0.000035 441 C -0.686469 41.786431 9.287073 0.067475 38.949138 0.47618028E+03 0.11460117E+05 10.214379 7.424504 -0.133095 1.951665 0.999279 28.168912 82.109095 0.586265 0.434105 -1.052507 0.044298 0.015613 0.004298 0.047165 0.007560 0.020108 0.016768 0.015893 -0.033726 -0.028029 -0.003629 0.031659 13.967728 17.400548 4.823146 0.239931 7.338926 -0.119805 17.163710 0.000040 442 C 4.151907 86.865953 53.785393 -0.404101 34.191457 0.55937023E+03 0.13959374E+05 8.823299 7.568665 0.113098 1.969282 0.999047 33.787934 98.991130 0.639100 0.384035 -1.089592 0.010100 -0.043326 0.052171 0.068563 -0.002794 0.008548 -0.016376 -0.006467 0.009466 -0.015673 -0.005682 0.021355 9.821893 8.749643 -0.354693 0.653267 8.217214 -1.605868 12.498822 -0.000003 443 C 5.632749 83.566165 58.354958 -0.397921 35.895605 0.57859318E+03 0.14548062E+05 9.122913 7.669678 0.190506 1.995193 0.999417 33.663714 98.698867 0.638943 0.381252 -1.092589 -0.022242 0.033604 -0.060618 0.072790 0.002269 -0.002796 0.000751 -0.021963 0.010999 -0.013522 0.004102 0.009420 10.927960 10.997241 -0.827010 2.075087 6.369035 -1.824807 15.417602 -0.000003 444 C 3.196123 87.512848 58.685655 -0.397315 32.627465 0.55245966E+03 0.13719244E+05 8.465236 7.482929 0.162755 1.983448 0.999475 33.517554 97.379349 0.648937 0.380079 -1.094398 -0.025127 -0.061717 0.022764 0.070417 -0.001869 -0.006048 -0.006824 -0.005187 -0.039049 -0.016879 0.005837 0.011042 8.829610 7.799130 0.643251 -0.673287 8.682609 -0.619153 10.007091 -0.000002 445 C 2.007656 82.114108 60.579910 -0.404546 33.423381 0.57262462E+03 0.14406461E+05 8.709268 7.679809 -0.052774 1.915317 0.998774 34.252616 101.504076 0.630314 0.386244 -1.085583 0.008940 0.067275 -0.020418 0.070871 0.012892 0.003304 -0.004383 -0.032779 -0.017711 -0.019457 -0.004665 0.024121 9.289630 9.448317 0.313798 -0.222378 8.084704 -1.002271 10.335867 -0.000004 446 C 6.588539 83.106431 62.295763 -0.189715 36.109777 0.54173711E+03 0.13512425E+05 9.620192 7.744883 -0.367300 1.854380 0.997350 31.646346 94.990962 0.591410 0.415214 -1.060554 -0.041632 0.041341 0.056160 0.081217 0.015417 -0.000818 -0.012798 0.026933 -0.010105 -0.024941 0.001269 0.023672 12.438835 19.942261 2.130530 -0.616352 6.853367 0.412370 10.520877 -0.000011 447 C 3.045440 86.538110 65.434483 -0.191743 32.470401 0.54544351E+03 0.13606306E+05 8.850501 7.732743 -0.248252 1.889401 0.998141 31.554434 94.226548 0.597265 0.411101 -1.064898 -0.075653 0.026559 -0.018937 0.082386 -0.006743 0.004007 0.005177 -0.013275 -0.001594 -0.012117 0.001317 0.010800 9.830918 11.685226 -0.506623 1.183424 8.777551 0.441039 9.029976 -0.000007 448 C 2.892152 85.858558 71.348592 -0.393710 33.171929 0.54874738E+03 0.13585513E+05 8.555859 7.438753 0.231948 2.007616 0.999531 33.182069 95.828505 0.654250 0.378146 -1.097294 -0.039209 -0.046542 0.033453 0.069445 0.002471 -0.003411 -0.001416 -0.000691 -0.001941 -0.003872 -0.001053 0.004925 9.362373 9.593634 1.621875 -1.229619 7.685744 -1.125481 10.807742 -0.000001 449 C 5.640516 41.608064 2.784816 0.018607 47.167060 0.46808541E+03 0.11189174E+05 11.514044 7.282852 -0.317782 1.894273 0.998658 28.174466 81.183239 0.603009 0.424922 -1.060790 0.020468 -0.008000 -0.030253 0.037392 0.022078 0.013144 -0.007071 -0.028473 0.050044 -0.038638 0.017927 0.020711 19.591237 13.926126 -2.306639 -0.721204 7.319804 -3.366341 37.527782 -0.000000 450 C 4.543402 42.099201 3.533961 0.114963 38.476684 0.43395753E+03 0.10181592E+05 10.100428 7.057963 -0.088313 1.974669 0.999395 27.056806 77.305563 0.606450 0.430470 -1.057075 -0.053773 0.038180 -0.015907 0.067840 -0.019568 0.027910 -0.016937 0.008916 -0.037373 -0.031559 -0.013169 0.044728 14.373575 14.018598 -3.305720 -0.286159 6.470121 -1.999653 22.632005 0.000017 451 C 4.531508 41.920834 4.932171 -0.201878 46.815893 0.56732262E+03 0.14235667E+05 11.242240 7.901590 0.046979 1.963513 0.999473 31.945698 94.451554 0.591464 0.412696 -1.068072 0.011404 0.000476 0.004704 0.012346 -0.011375 -0.002136 0.002078 -0.005441 -0.050028 -0.016923 -0.003347 0.020271 16.141911 13.962386 -3.246602 1.869594 7.342533 -3.435276 27.120814 -0.000004 452 C 5.587591 41.272684 5.596466 0.016023 43.164538 0.47084502E+03 0.11283036E+05 10.834187 7.324648 -0.287762 1.903671 0.998566 28.253623 81.780424 0.598179 0.427294 -1.058250 -0.020220 0.005368 0.030523 0.037004 0.025011 0.014749 -0.005843 -0.027088 0.051384 -0.041218 0.018063 0.023156 16.413122 13.703039 -2.495160 -0.412933 6.934527 -2.977896 28.601800 -0.000012 453 C -0.335055 40.825511 4.848046 0.115280 39.137443 0.43646577E+03 0.10264459E+05 10.241092 7.090916 -0.119140 1.964755 0.999427 27.153976 77.903262 0.602885 0.432002 -1.055185 0.058159 -0.025626 0.015533 0.065425 -0.015540 0.029445 -0.011140 0.020717 -0.031718 -0.029736 -0.012711 0.042447 14.800242 15.548701 -3.305277 1.144563 6.521936 -2.765798 22.330090 0.000025 454 C -0.327595 40.991316 3.449836 -0.209498 47.458825 0.55329488E+03 0.13805829E+05 11.323993 7.770876 -0.003191 1.943679 0.999520 32.131570 94.931597 0.599771 0.409274 -1.069616 -0.008016 0.001925 -0.001777 0.008433 -0.010967 0.002157 0.004745 0.008480 -0.037518 -0.015238 -0.002801 0.018038 16.835726 14.084930 -2.843217 3.602014 7.046009 -4.250956 29.376238 -0.000013 455 C 3.387799 42.835279 2.897224 -0.405267 35.679228 0.57787470E+03 0.14527976E+05 9.072147 7.667693 0.163702 1.986392 0.999183 33.756234 99.018702 0.638569 0.381529 -1.092203 0.059994 -0.028719 0.024461 0.070869 0.002803 0.002096 -0.008180 0.010692 0.005610 -0.012082 0.005099 0.006982 10.468131 12.671204 -1.688366 1.657189 6.920634 -0.896100 11.812554 -0.000005 456 C 0.866367 40.177360 5.486233 -0.410916 38.210407 0.61922077E+03 0.15867303E+05 9.572979 7.969423 -0.055156 1.915501 0.998338 34.458296 102.649902 0.621454 0.384627 -1.088033 -0.056702 0.032315 -0.030034 0.071843 -0.004643 0.001505 0.006905 -0.003836 0.017618 -0.009850 -0.000393 0.010243 11.715194 16.084093 -1.709727 2.841718 7.238628 -1.787474 11.822860 -0.000005 457 C 2.110485 87.723874 65.765180 -0.133310 28.937800 0.49555163E+03 0.12026874E+05 8.110831 7.309541 -0.038953 1.961665 0.999155 30.198507 87.942380 0.624194 0.404318 -1.073065 0.011702 -0.033471 -0.084354 0.091503 -0.011441 0.013264 -0.005051 -0.010463 -0.073780 -0.029432 0.001924 0.027508 8.675384 9.313967 -1.506472 0.954685 8.300701 -0.654240 8.411484 0.000013 458 C 1.587898 88.480049 64.514914 -0.143663 30.142962 0.50986471E+03 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-0.204947 45.219376 0.53781423E+03 0.13304443E+05 10.911107 7.617689 0.138856 1.987060 0.999839 31.843695 93.212595 0.611922 0.404618 -1.074312 0.007303 -0.005923 -0.004092 0.010254 -0.000692 -0.006205 0.004618 0.012683 0.019563 -0.010903 -0.001126 0.012029 16.317265 10.111573 -4.714237 -1.071890 28.485472 -7.429738 10.354750 -0.000006 505 C 7.343112 21.807243 36.887939 0.110548 37.811647 0.43745590E+03 0.10270289E+05 9.958439 7.061917 -0.133556 1.958243 0.999329 27.091199 77.084877 0.610261 0.427506 -1.060347 -0.042109 0.035946 0.043158 0.070199 -0.025838 -0.010538 0.024488 0.000288 -0.046397 -0.031940 -0.012183 0.044123 14.362938 9.319361 -3.297154 -2.024308 23.300783 -6.398716 10.468668 0.000014 506 C 8.066638 22.128806 35.711645 0.016646 45.581254 0.47453209E+03 0.11378591E+05 11.269771 7.333480 -0.339213 1.885595 0.998684 28.272707 81.510151 0.601032 0.424997 -1.061073 0.012547 0.020924 -0.028203 0.037292 -0.002050 0.020226 -0.005232 -0.027147 -0.045196 -0.031427 0.008340 0.023088 19.125984 10.367169 -3.129693 -1.396906 33.848263 -11.295921 13.162521 -0.000002 507 C 6.625137 33.590765 31.736754 0.113761 34.866866 0.43445748E+03 0.10187437E+05 9.420448 7.047997 -0.055648 1.984451 0.999244 27.008894 76.928635 0.609218 0.428761 -1.059043 -0.016749 0.039009 0.051195 0.066507 -0.006464 -0.009853 0.035959 -0.023794 -0.019236 -0.033881 -0.010324 0.044205 12.193624 8.068601 -5.644615 2.223026 17.055805 -3.625696 11.456468 0.000020 508 C 7.239080 32.420075 32.225548 -0.197856 42.327564 0.56289443E+03 0.14094667E+05 10.479282 7.848622 0.110171 1.978022 0.999814 32.028641 94.547415 0.596056 0.410385 -1.069743 0.003465 -0.012835 -0.012065 0.017953 0.009886 -0.002946 0.001635 0.009159 0.027461 -0.015825 0.005662 0.010164 13.955256 9.091983 -6.401354 2.664717 21.770467 -4.653246 11.003319 -0.000013 509 C 7.468666 31.294605 31.394454 0.005869 40.609306 0.49733450E+03 0.12070758E+05 10.393500 7.515396 -0.162621 1.935799 0.998935 28.718117 83.402342 0.592562 0.425879 -1.060115 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0.47185499E+03 0.11301603E+05 10.574158 7.322361 -0.290027 1.902602 0.998537 28.218291 81.382419 0.600136 0.426113 -1.060078 -0.020502 0.011240 -0.030092 0.038108 -0.000202 0.007052 -0.002355 -0.037159 -0.100169 -0.034969 -0.000391 0.035360 15.969999 12.082609 -9.306794 4.597003 22.650896 -7.087781 13.176490 -0.000006 513 C 6.221179 87.022547 45.510717 -0.050141 44.923947 0.48729479E+03 0.11811434E+05 11.053175 7.387535 -0.094597 1.929377 0.999608 30.288275 88.994534 0.601668 0.419990 -1.059804 -0.038085 -0.020361 0.016582 0.046260 0.006449 -0.007608 0.023915 0.003055 -0.032737 -0.031131 0.009546 0.021585 15.833835 17.754964 -2.173395 1.290324 16.265046 -9.439916 13.481495 -0.000004 514 C 5.400243 87.817662 44.713709 -0.191339 47.327683 0.53676894E+03 0.13311186E+05 11.352862 7.699162 -0.008148 1.948073 0.999674 31.815579 94.143896 0.596411 0.414124 -1.064959 -0.005463 -0.013676 0.019557 0.024482 0.006986 -0.015101 -0.013697 -0.017318 0.008516 -0.020188 -0.005391 0.025579 16.121842 20.933961 -3.791460 2.453904 15.191267 -8.136345 12.240298 0.000001 515 C 4.011183 87.736015 44.821765 0.124745 46.288338 0.43315434E+03 0.10179244E+05 11.464880 7.074385 -0.415332 1.870102 0.998676 27.273767 78.521630 0.601544 0.433277 -1.053161 -0.009432 0.002487 0.005649 0.011272 -0.006205 0.028009 0.015282 -0.024540 0.038460 -0.039003 0.005737 0.033266 19.025610 19.637042 -6.141090 4.636847 21.532882 -12.407350 15.906906 0.000012 516 C 3.456504 86.852973 45.771069 -0.299112 54.185177 0.57864645E+03 0.14589436E+05 12.331742 7.943015 -0.025560 1.937676 0.999229 32.750416 97.012809 0.594145 0.408873 -1.070728 -0.001186 0.019858 0.002288 0.020024 0.013467 -0.023456 0.004986 0.030147 0.034563 -0.031017 -0.003508 0.034525 19.237313 17.307155 -2.561313 2.165317 21.845813 -13.933126 18.558972 -0.000015 517 C 2.951823 39.493203 25.996696 0.323974 38.029254 0.37658896E+03 0.85477231E+04 10.046594 6.610598 -0.060608 1.980349 0.998820 25.810335 73.085611 0.620123 0.435156 -1.051771 0.046266 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0.47347724E+04 8.050129 5.413613 0.023520 2.069766 0.999298 21.655466 60.341447 0.636662 0.472554 -1.018307 0.042820 -0.061325 0.020775 0.077627 0.053650 0.021802 0.058269 -0.050330 0.109462 -0.079441 -0.020673 0.100115 11.320345 13.902177 -2.640041 0.887706 10.966762 -5.571215 9.092095 -0.000010 521 C 5.690359 86.086749 46.428111 -0.234067 52.275250 0.52514537E+03 0.12842910E+05 11.921847 7.510052 -0.034802 1.957935 0.999168 30.190862 86.302230 0.621848 0.402752 -1.081496 0.003109 0.031744 -0.039854 0.051045 0.004301 -0.009037 -0.020011 -0.029915 0.019083 -0.021350 -0.009642 0.030992 18.349162 21.249817 -4.460058 2.384813 18.984967 -10.795431 14.812703 0.000006 522 C 4.269276 86.049066 46.593460 0.376890 34.373049 0.31803425E+03 0.69429280E+04 9.454556 6.112334 -0.028954 2.007890 0.998617 24.579378 68.998118 0.636892 0.440526 -1.045093 -0.039244 -0.035826 0.069142 0.087202 0.007416 -0.030404 0.003821 -0.049766 -0.017449 -0.046264 0.017370 0.028895 14.071693 14.925503 -0.686106 0.101601 14.230947 -8.807328 13.058629 0.000005 523 C 3.728701 38.634027 26.800232 -0.262736 51.238077 0.55927011E+03 0.13986303E+05 11.909890 7.814745 -0.031574 1.941401 0.999190 32.251093 95.255045 0.598116 0.409486 -1.069948 -0.000880 -0.020554 -0.007913 0.022042 0.016372 -0.022649 0.015974 0.036716 0.038861 -0.041546 0.006474 0.035072 18.294039 16.248752 -2.304220 1.402446 20.572669 -13.228100 18.060695 -0.000028 524 C 3.145305 37.816303 27.788697 0.117368 45.816510 0.43175277E+03 0.10130320E+05 11.369250 7.045251 -0.353384 1.889185 0.998558 27.200305 78.052730 0.605521 0.431111 -1.055290 0.007099 -0.005613 -0.006845 0.011347 -0.007826 0.027984 0.015126 -0.031921 0.042895 -0.042039 0.008539 0.033500 18.822259 18.989368 -6.257928 4.198545 21.452606 -12.413404 16.024801 0.000021 525 C 1.760540 37.836400 27.946793 -0.180443 46.500650 0.52919799E+03 0.13075303E+05 11.220500 7.639222 -0.013154 1.947734 0.999655 31.630696 93.387409 0.599461 0.413534 -1.065470 0.004921 0.011517 -0.022936 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10.319063 7.797367 -0.084486 1.922527 0.999371 32.056090 95.130345 0.595053 0.412024 -1.066572 0.004892 -0.003575 -0.007158 0.009378 0.006294 0.005485 0.008127 0.024627 0.046944 -0.022847 0.002505 0.020342 13.632003 9.977861 -6.737576 1.656474 20.785775 -4.436548 10.132372 -0.000012 529 C -0.239190 94.019053 42.634524 0.110406 35.170440 0.46128981E+03 0.11014624E+05 9.567954 7.336809 -0.177164 1.945500 0.999440 27.631362 80.242142 0.586190 0.437594 -1.050335 0.008115 0.047213 0.047860 0.067716 -0.004006 -0.014308 0.035555 -0.038387 -0.016520 -0.035190 -0.013183 0.048373 12.213542 7.732763 -4.442245 1.784928 17.843331 -3.814771 11.064533 0.000021 530 C -0.466876 94.154712 41.227612 0.006891 40.530030 0.49739728E+03 0.12072058E+05 10.378468 7.515390 -0.159107 1.936830 0.998992 28.712203 83.370749 0.592649 0.425825 -1.060202 0.001081 0.014585 -0.034380 0.037362 -0.016997 -0.000207 -0.006464 -0.016849 -0.059516 -0.021451 -0.008031 0.029482 14.757989 8.271614 -5.159358 2.274909 22.800054 -7.311673 13.202297 -0.000002 531 C -0.233560 93.025473 40.401595 -0.197443 42.163332 0.56181468E+03 0.14059507E+05 10.447156 7.837663 0.111827 1.978894 0.999826 32.002515 94.412895 0.596922 0.410026 -1.070081 -0.004139 0.012089 0.011131 0.016946 0.010816 -0.004467 0.002524 0.008682 0.029515 -0.017355 0.005706 0.011649 13.901698 9.147242 -6.425853 2.726510 21.519857 -4.695926 11.037995 -0.000011 532 C 0.389673 91.862320 40.896190 0.114055 34.808636 0.43453096E+03 0.10190842E+05 9.413208 7.051787 -0.057630 1.984145 0.999258 27.014451 76.981664 0.608566 0.429150 -1.058673 0.018348 -0.039107 -0.052588 0.068055 -0.006173 -0.009435 0.037209 -0.024623 -0.022503 -0.035368 -0.010015 0.045383 12.173473 8.151534 -5.681555 2.279848 16.877776 -3.644318 11.491109 0.000018 533 C -1.066397 103.300413 36.862557 0.014952 45.610982 0.47537254E+03 0.11403041E+05 11.272100 7.338077 -0.332936 1.887290 0.998657 28.292579 81.565352 0.601115 0.424778 -1.061280 -0.012522 -0.022013 0.028522 0.038143 -0.001590 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12.187987 -0.000024 539 C 0.818555 27.435850 33.371383 0.023570 40.322599 0.46498683E+03 0.11144045E+05 10.497623 7.397805 -0.291521 1.903792 0.998732 28.411113 83.120440 0.579039 0.441364 -1.046302 0.012855 -0.028414 0.002320 0.031273 0.013099 0.021708 -0.013317 -0.014055 0.002094 -0.033938 0.014507 0.019432 15.099594 10.722000 -1.636765 -2.608107 22.997870 -7.180982 11.578911 0.000021 540 C 5.860012 36.134378 29.898340 -0.203763 47.323915 0.56220554E+03 0.14085917E+05 11.325009 7.857731 -0.017560 1.942745 0.999479 32.083414 95.019647 0.593589 0.411842 -1.067823 -0.004925 -0.007231 0.005729 0.010458 0.007006 0.003554 0.015374 0.006134 0.009454 -0.017258 -0.000940 0.018198 16.492610 12.762804 -3.585483 3.992265 26.612291 -7.698510 10.102733 -0.000020 541 C 5.068143 37.163128 29.343553 0.117126 37.565299 0.43717309E+03 0.10266561E+05 9.928129 7.076622 -0.083488 1.976621 0.999388 27.010184 76.977137 0.607162 0.429566 -1.058602 0.016811 0.056377 0.028639 0.065431 0.018717 -0.009125 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1.659618 29.019799 31.689615 0.068145 38.962130 0.47631193E+03 0.11464738E+05 10.218920 7.427132 -0.131479 1.951946 0.999335 28.176364 82.151475 0.585938 0.434292 -1.052332 0.042766 -0.006005 -0.015169 0.045772 0.014029 -0.015812 -0.004787 0.037568 0.029174 -0.028313 -0.002940 0.031253 13.975098 17.411278 -2.206730 -4.298266 14.819330 -4.196348 9.694685 0.000039 548 C 1.805833 86.886888 42.921708 -0.402141 34.111537 0.55755636E+03 0.13902804E+05 8.809431 7.556046 0.110605 1.969282 0.999084 33.736890 98.801208 0.639677 0.384000 -1.089617 0.005208 0.065299 0.010933 0.066412 0.009304 -0.000301 0.006526 -0.022161 -0.033688 -0.013632 -0.007579 0.021211 9.806225 8.737420 0.741727 -0.018473 12.792169 -1.051815 7.889086 -0.000003 549 C 3.286668 92.494141 43.494626 -0.395506 35.782736 0.57622611E+03 0.14472631E+05 9.099591 7.650119 0.196234 1.997784 0.999381 33.601526 98.438584 0.640290 0.380868 -1.092945 -0.021832 -0.066986 0.000346 0.070455 -0.004173 -0.000684 0.001750 -0.015349 0.027778 -0.013368 0.003502 0.009865 10.897232 10.968324 2.198474 -0.320972 14.687318 -2.993588 7.036053 -0.000003 550 C 0.850042 90.807192 39.911351 -0.398958 32.676850 0.55360968E+03 0.13755508E+05 8.475239 7.491995 0.158648 1.981679 0.999440 33.551401 97.517878 0.648352 0.380209 -1.094260 -0.027852 0.049338 0.042102 0.070587 -0.001825 0.004316 0.012918 0.001746 -0.007227 -0.015172 0.002971 0.012202 8.839889 7.805294 -0.905341 -0.222272 10.228545 -0.262153 8.485827 -0.000002 551 C -0.338428 95.147035 43.639669 -0.402531 33.382337 0.57158836E+03 0.14373819E+05 8.700898 7.671395 -0.049919 1.916309 0.998809 34.227644 101.405506 0.630842 0.386097 -1.085691 0.011733 -0.049502 -0.046458 0.068895 -0.003986 -0.010532 0.012637 -0.017930 0.027726 -0.017750 -0.005076 0.022826 9.281164 9.441440 -0.348652 -0.160160 10.629959 -0.474510 7.772093 -0.000004 552 C 4.242453 96.136846 41.922365 -0.185946 36.007310 0.53988995E+03 0.13454005E+05 9.599158 7.729292 -0.361090 1.856674 0.997353 31.589880 94.758372 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0.018624 47.192546 0.46838003E+03 0.11198179E+05 11.518712 7.285900 -0.321652 1.893105 0.998615 28.182509 81.218312 0.602779 0.425010 -1.060716 0.021186 -0.022579 0.023855 0.039086 0.001588 -0.026315 -0.001347 -0.044256 0.009354 -0.039823 0.017825 0.021998 19.598643 13.932527 0.528756 2.359977 32.902081 -11.401681 11.961322 -0.000000 556 C 6.889497 23.881073 34.295304 0.114997 38.459563 0.43374446E+03 0.10175142E+05 10.096864 7.055734 -0.090179 1.974491 0.999379 27.049381 77.273835 0.606621 0.430409 -1.057133 -0.053062 -0.034909 -0.024930 0.068233 0.033445 0.003007 0.013896 0.004536 -0.046555 -0.030701 -0.012926 0.043627 14.368094 14.012472 1.401820 3.006617 20.315290 -5.996172 8.776519 0.000017 557 C 6.877602 25.181141 33.750670 -0.202867 46.851374 0.56775225E+03 0.14249955E+05 11.249509 7.905567 0.041964 1.961941 0.999509 31.961560 94.527633 0.591171 0.412799 -1.067945 0.009475 0.001567 -0.002285 0.009872 0.002987 0.010424 0.009370 0.016319 0.017205 -0.015362 -0.003255 0.018618 16.153679 13.975667 3.242638 1.880599 25.167047 -6.851422 9.318324 -0.000004 558 C 0.895483 26.080513 33.979837 0.018839 43.118629 0.47031291E+03 0.11267061E+05 10.826883 7.320580 -0.281424 1.905482 0.998668 28.235828 81.716323 0.598339 0.427302 -1.058248 -0.022027 0.023416 -0.020139 0.037935 0.002303 -0.029232 -0.001915 -0.041981 0.005829 -0.041602 0.017826 0.023776 16.399089 13.698010 0.891800 2.366413 25.735394 -7.882685 9.763864 -0.000012 559 C 2.011039 25.655949 34.741310 0.113476 39.195514 0.43726141E+03 0.10286725E+05 10.245238 7.093410 -0.118262 1.964541 0.999456 27.181057 77.966485 0.603351 0.431519 -1.055596 0.059129 0.027630 0.015894 0.067173 0.035095 -0.001446 0.009662 0.016446 -0.045574 -0.032637 -0.011412 0.044049 14.806355 15.558083 2.645930 2.291420 20.779421 -5.464105 8.081560 0.000025 560 C 2.018500 24.362161 35.296823 -0.207782 47.346601 0.55179851E+03 0.13758619E+05 11.305068 7.759478 0.000797 1.945246 0.999536 32.087807 94.755836 0.600338 0.409181 -1.069720 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0.11954677E+05 8.091735 7.292059 -0.033758 1.964071 0.999140 30.124265 87.664110 0.624958 0.404319 -1.073095 0.013158 -0.054924 0.071088 0.090792 0.017691 0.004035 0.019585 0.017809 0.009322 -0.028917 0.001335 0.027582 8.654508 9.290810 1.572099 0.821273 8.927559 0.276506 7.745155 0.000013 564 C -0.758191 95.371877 36.159101 -0.143940 30.154748 0.51020756E+03 0.12492452E+05 8.386252 7.447703 -0.201534 1.905965 0.998604 30.733609 90.352729 0.613587 0.407689 -1.069183 -0.035515 0.060151 0.040483 0.080736 0.032794 0.005564 -0.010195 0.020902 -0.007300 -0.037037 0.001337 0.035700 9.235267 11.290385 2.361342 -0.505975 9.039571 0.080511 7.375844 0.000002 565 C 4.895103 95.223657 36.817594 -0.151737 30.751012 0.53068208E+03 0.13138212E+05 8.562211 7.645594 -0.222008 1.902748 0.998195 30.957725 91.881008 0.598942 0.413066 -1.064389 0.038778 -0.052950 -0.024903 0.070197 0.046174 -0.003102 -0.024859 0.030531 -0.014041 -0.053580 -0.002467 0.056047 9.566820 12.288040 2.802186 -0.998594 9.686298 -0.522400 6.726122 0.000000 566 C 4.457468 93.746477 36.859656 -0.098305 29.236696 0.47236670E+03 0.11312821E+05 8.141447 7.094754 -0.048725 1.958740 0.999221 29.650263 85.407085 0.640012 0.399601 -1.077630 -0.062096 0.056439 0.048285 0.096813 0.033919 0.001261 -0.024387 0.029201 0.003231 -0.047049 0.006186 0.040863 9.051771 11.303653 2.106213 -1.109644 8.807722 -0.375460 7.043937 0.000012 567 C 3.149067 93.579416 37.632008 -0.352373 32.788459 0.55803697E+03 0.13862007E+05 8.519444 7.501176 0.434725 2.072329 0.999807 32.765732 94.526795 0.652103 0.378118 -1.098232 0.082784 0.017386 -0.043293 0.095025 0.006302 0.002819 -0.007553 -0.002253 0.016523 -0.012113 0.001734 0.010379 9.477673 13.093571 1.081115 -1.846044 8.015300 -0.739740 7.324149 0.000001 568 C 2.835939 96.361689 41.319714 -0.132735 32.841976 0.53743050E+03 0.13355434E+05 9.033519 7.724445 -0.195420 1.914085 0.998457 30.816066 91.813451 0.592007 0.416336 -1.061652 0.039093 0.041908 0.069750 0.090275 -0.013019 -0.007809 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29.983325 80.116098 0.706397 0.346705 -1.150146 0.038362 0.105168 -0.100706 0.150578 0.005529 -0.045727 -0.003802 -0.083684 0.016384 -0.071751 0.028947 0.042804 16.299521 13.421728 4.799960 -3.348630 18.885309 -11.073955 16.591525 0.000000 691 O 5.961027 43.395084 25.285263 -0.781082 52.241015 0.70446637E+03 0.18055572E+05 11.069815 8.050371 0.050638 2.017724 0.998438 31.000776 83.185261 0.692711 0.344987 -1.154414 -0.012359 0.128457 0.054069 0.139919 -0.080600 0.015187 0.018912 -0.095204 -0.084755 -0.088054 -0.020271 0.108325 15.983533 13.370519 -5.381562 -2.181145 25.999341 5.650355 8.580738 0.000001 692 O 3.366465 42.534652 24.446192 -0.752518 52.990812 0.74625092E+03 0.19486262E+05 11.207998 8.404331 -0.097166 1.977573 0.998016 30.664994 84.209676 0.660860 0.354938 -1.141399 -0.040028 0.076234 -0.029192 0.090917 -0.020703 -0.066704 -0.037975 -0.044892 0.150748 -0.095557 0.004541 0.091015 15.238555 15.051776 -2.756705 0.603314 22.682666 3.313417 7.981224 0.000003 693 O 1.709250 44.021880 24.499858 -0.650645 41.848831 0.55510573E+03 0.13410594E+05 9.582799 7.202878 0.478915 2.195158 0.997442 28.224254 73.635231 0.723379 0.350484 -1.149352 0.059544 0.016977 0.045974 0.077119 -0.025750 -0.024299 -0.030509 0.096097 0.085842 -0.080597 0.024967 0.055630 13.020289 22.117843 1.215630 2.810813 10.379446 2.035318 6.563580 0.000004 694 O 5.478489 81.624645 47.919874 -0.676522 44.188113 0.57661282E+03 0.14046403E+05 9.895834 7.315563 0.417634 2.167270 0.997265 28.577038 74.574524 0.722408 0.348051 -1.152731 -0.071368 -0.016828 -0.059297 0.094301 -0.021951 -0.027678 -0.037158 0.092779 0.051475 -0.079091 0.021942 0.057149 13.644410 23.590505 1.209018 2.615492 10.761399 2.107843 6.581324 0.000002 695 O 3.776440 83.035251 48.152667 -0.763585 53.390521 0.74147811E+03 0.19315413E+05 11.237259 8.350959 -0.139935 1.962024 0.998100 30.673295 83.916132 0.666645 0.352700 -1.144105 0.025228 -0.089177 0.025780 0.096195 -0.012443 -0.072787 -0.043361 -0.053899 0.135848 -0.099233 0.002588 0.096645 15.468882 14.900136 -2.190472 0.271903 23.031436 4.247675 8.475073 0.000002 696 O 1.364238 82.216270 47.373789 -0.752770 51.795882 0.63214106E+03 0.15807992E+05 11.023546 7.645361 0.124679 2.050922 0.997931 29.978312 80.101883 0.706366 0.346747 -1.150100 0.039513 -0.139764 -0.040099 0.150676 -0.042947 0.017566 0.016633 -0.059978 0.080202 -0.071292 0.028362 0.042930 16.295158 13.421092 -5.301756 -2.483075 26.744817 6.527552 8.719566 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000010 The total net atomic charge of the unit cell is -0.000015 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= 2916605 The rms potential error without charges in kcal/mol is= 1.71154 The rms potential error with partial charges in kcal/mol is= 0.44746 The RRMSE value at monopole order= 0.26144 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.44496 The RRMSE value at monopole order with cloud penetration is= 0.25998 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.17212 The RRMSE value at dipole order= 0.10057 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.16603 The RRMSE value at dipole order with cloud penetration= 0.09700 ****************************************************** 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.