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5.097169 11.452261 20.170149 0.083636 C 5.578300 12.596496 19.315993 -0.082499 C 7.237095 13.119080 17.705160 0.273843 C 8.366444 12.750052 16.980797 -0.227821 C 8.968361 13.602036 16.191806 -0.077207 C 8.541583 14.835433 16.006003 -0.037043 C 7.442431 15.253995 16.741138 -0.080921 C 6.766029 14.392104 17.583984 -0.265812 C 9.215972 15.845927 15.107685 0.574176 C 6.192296 10.986641 21.059581 -0.073860 C 6.482182 9.247998 22.657219 0.269728 C 5.864160 8.205307 23.395046 -0.237154 C 6.596929 7.345892 24.227122 -0.097498 C 7.943693 7.521738 24.321370 -0.059787 C 8.658343 8.507465 23.537765 -0.089989 C 7.851090 9.391646 22.797245 -0.267726 C 8.793221 6.573162 25.226150 0.588729 C 3.929571 12.026855 21.060389 -0.072098 C 3.615528 13.812556 22.568357 0.282990 C 4.132894 14.964221 23.123074 -0.217251 C 3.412205 15.764196 23.882443 -0.078463 C 2.139925 15.469468 24.185383 -0.028052 C 1.600415 14.312849 23.656248 -0.074884 C 2.355327 13.502968 22.818787 -0.250126 C 1.378974 16.301639 25.072661 0.547049 C 4.616038 10.265922 19.323533 -0.075280 C 2.878733 9.795349 17.781905 0.264610 C 3.386034 8.490128 17.624376 -0.247851 C 2.761973 7.593562 16.800379 -0.067870 C 1.548074 7.982404 16.070361 -0.049111 C 1.079022 9.265335 16.299518 -0.074108 C 1.693017 10.199051 17.134286 -0.238946 C 0.956223 7.051165 15.192778 0.571917 C 17.258306 14.483742 26.230565 0.108653 C 16.183311 16.271919 25.937050 -0.021608 C 15.283455 15.251519 25.764710 -0.142492 C 15.529053 12.782249 25.888579 0.187950 C 15.967909 11.935217 26.860680 -0.161310 C 15.523014 10.538359 26.796053 -0.147960 C 14.558739 10.347653 25.942435 0.198973 C 14.170211 11.115430 24.970334 -0.159572 C 14.661407 12.373593 24.983798 -0.146173 C 13.109307 8.329142 26.400211 0.261822 C 12.974429 7.229487 24.736061 -0.004776 C 13.689080 8.291992 24.423696 -0.164618 C 4.968331 11.452261 6.706149 0.083690 C 4.487200 12.596496 5.851993 -0.082530 C 2.828406 13.119080 4.241160 0.272731 C 1.699056 12.750052 3.516797 -0.228506 C 1.097140 13.602036 2.727806 -0.078376 C 1.523917 14.835433 2.542003 -0.036194 C 2.623069 15.253995 3.277138 -0.081388 C 3.299471 14.392104 4.119984 -0.266625 C 0.849528 15.845927 1.643685 0.573244 C 3.873204 10.986641 7.595581 -0.073849 C 3.583318 9.247998 9.193219 0.269716 C 4.201340 8.205307 9.931046 -0.237236 C 3.468571 7.345892 10.763122 -0.097533 C 2.121807 7.521738 10.857370 -0.059852 C 1.407157 8.507465 10.073765 -0.089971 C 2.214410 9.391646 9.333245 -0.267677 C 1.272279 6.573162 11.762150 0.588729 C 6.135929 12.026855 7.596389 -0.072258 C 6.449972 13.812556 9.104357 0.284513 C 5.932606 14.964221 9.659074 -0.216964 C 6.653296 15.764196 10.418443 -0.077362 C 7.925575 15.469468 10.721383 -0.028535 C 8.465086 14.312849 10.192248 -0.072737 C 7.710173 13.502968 9.354787 -0.249931 C 8.686527 16.301639 11.608661 0.553605 C 5.449462 10.265922 5.859533 -0.075216 C 7.186767 9.795349 4.317905 0.264650 C 6.679466 8.490128 4.160376 -0.247832 C 7.303527 7.593562 3.336379 -0.067865 C 8.517426 7.982404 2.606361 -0.049134 C 8.986478 9.265335 2.835518 -0.074070 C 8.372483 10.199051 3.670286 -0.238928 C 9.109277 7.051165 1.728778 0.571947 C 2.872694 2.100242 14.161435 0.108713 C 3.947689 3.888419 14.454950 -0.021484 C 4.847545 2.868019 14.627290 -0.142503 C 4.601947 0.398749 14.503421 0.188024 C 4.163091 24.318717 13.531320 -0.161122 C 4.607986 22.921859 13.595947 -0.148009 C 5.572261 22.731153 14.449565 0.199185 C 5.960789 23.498930 15.421666 -0.159681 C 5.469593 -0.009907 15.408202 -0.145968 C 7.021693 20.712642 13.991789 0.260146 C 7.156571 19.612987 15.655939 -0.002170 C 6.441920 20.675492 15.968304 -0.163120 C 15.162669 23.835761 6.757851 0.083642 C 15.643800 0.212996 7.612007 -0.082533 C 17.302595 0.735580 9.222840 0.272709 C 18.431944 0.366552 9.947203 -0.228569 C 19.033861 1.218536 10.736194 -0.078385 C 18.607083 2.451933 10.921997 -0.036171 C 17.507931 2.870495 10.186862 -0.081340 C 16.831529 2.008604 9.344016 -0.266566 C 19.281472 3.462427 11.820315 0.573257 C 16.257796 23.370141 5.868419 -0.073766 C 16.547682 21.631498 4.270781 0.269692 C 15.929660 20.588807 3.532954 -0.237279 C 16.662429 19.729392 2.700878 -0.097488 C 18.009193 19.905238 2.606630 -0.059744 C 18.723843 20.890965 3.390235 -0.089941 C 17.916590 21.775146 4.130755 -0.267675 C 18.858721 18.956662 1.701850 0.588722 C 13.995071 24.410355 5.867611 -0.072239 C 13.681028 1.429056 4.359643 0.282982 C 14.198394 2.580721 3.804926 -0.217126 C 13.477705 3.380696 3.045557 -0.078409 C 12.205425 3.085968 2.742617 -0.028009 C 11.665915 1.929349 3.271752 -0.074908 C 12.420827 1.119468 4.109213 -0.250215 C 11.444474 3.918139 1.855339 0.547051 C 14.681538 22.649422 7.604467 -0.075365 C 12.944233 22.178849 9.146095 0.266707 C 13.451534 20.873628 9.303624 -0.247178 C 12.827473 19.977062 10.127621 -0.065758 C 11.613574 20.365904 10.857639 -0.049998 C 11.144522 21.648835 10.628482 -0.071468 C 11.758517 22.582551 9.793714 -0.238299 C 11.021723 19.434665 11.735222 0.576585 C 2.872694 10.283258 0.697435 0.108696 C 3.947689 8.495081 0.990950 -0.021528 C 4.847545 9.515481 1.163290 -0.142516 C 4.601947 11.984751 1.039421 0.187982 C 4.163091 12.831783 0.067320 -0.161298 C 4.607986 14.228642 0.131947 -0.147981 C 5.572261 14.419347 0.985565 0.198961 C 5.960789 13.651570 1.957666 -0.159599 C 5.469593 12.393407 1.944202 -0.146165 C 7.021693 16.437858 0.527789 0.261893 C 7.156571 17.537513 2.191939 -0.004821 C 6.441920 16.475008 2.504304 -0.164611 C 15.162669 13.314739 20.221851 0.083651 C 15.643800 12.170504 21.076007 -0.082445 C 17.302595 11.647920 22.686840 0.272774 C 18.431944 12.016948 23.411203 -0.228587 C 19.033861 11.164964 24.200194 -0.078444 C 18.607083 9.931567 24.385997 -0.036247 C 17.507931 9.513005 23.650862 -0.081360 C 16.831529 10.374896 22.808016 -0.266539 C 19.281472 8.921073 25.284315 0.573294 C 16.257796 13.780359 19.332419 -0.073780 C 16.547682 15.519002 17.734781 0.269867 C 15.929660 16.561693 16.996954 -0.237277 C 16.662429 17.421108 16.164878 -0.097646 C 18.009193 17.245262 16.070630 -0.059921 C 18.723843 16.259536 16.854235 -0.090029 C 17.916590 15.375354 17.594755 -0.267576 C 18.858721 18.193838 15.165850 0.588790 C 13.995071 12.740145 19.331611 -0.072158 C 13.681028 10.954444 17.823643 0.283095 C 14.198394 9.802779 17.268926 -0.217065 C 13.477705 9.002805 16.509557 -0.078439 C 12.205425 9.297532 16.206617 -0.027968 C 11.665915 10.454151 16.735752 -0.075192 C 12.420827 11.264032 17.573213 -0.250310 C 11.444474 8.465361 15.319339 0.547072 C 14.681538 14.501079 21.068467 -0.075252 C 12.944233 14.971652 22.610095 0.264655 C 13.451534 16.276872 22.767624 -0.247876 C 12.827473 17.173438 23.591621 -0.067941 C 11.613574 16.784596 24.321639 -0.049180 C 11.144522 15.501665 24.092482 -0.074152 C 11.758517 14.567949 23.257714 -0.238968 C 11.021723 17.715835 25.199222 0.571931 C 17.258306 22.666758 12.766565 0.108971 C 16.183311 20.878581 12.473050 -0.021536 C 15.283455 21.898981 12.300710 -0.143124 C 15.529053 24.368251 12.424579 0.187896 C 15.967909 0.448283 13.396680 -0.161213 C 15.523014 1.845142 13.332053 -0.147711 C 14.558739 2.035847 12.478435 0.199011 C 14.170211 1.268070 11.506334 -0.159626 C 14.661407 0.009907 11.519798 -0.146494 C 13.109307 4.054358 12.936211 0.261925 C 12.974429 5.154013 11.272061 -0.004731 C 13.689080 4.091508 10.959696 -0.164609 C 4.968331 0.931239 20.170149 0.083645 C 4.487200 24.554004 19.315993 -0.082452 C 2.828406 24.031420 17.705160 0.272832 C 1.699056 24.400448 16.980797 -0.228476 C 1.097140 23.548464 16.191806 -0.078413 C 1.523917 22.315067 16.006003 -0.036264 C 2.623069 21.896505 16.741138 -0.081535 C 3.299471 22.758396 17.583984 -0.266636 C 0.849528 21.304573 15.107685 0.573327 C 3.873204 1.396859 21.059581 -0.073795 C 3.583318 3.135502 22.657219 0.269802 C 4.201340 4.178193 23.395046 -0.237193 C 3.468571 5.037608 24.227122 -0.097567 C 2.121807 4.861762 24.321370 -0.059887 C 1.407157 3.876036 23.537765 -0.090024 C 2.214410 2.991854 22.797245 -0.267651 C 1.272279 5.810338 25.226150 0.588748 C 6.135929 0.356645 21.060389 -0.072142 C 6.449972 23.337944 22.568357 0.283033 C 5.932606 22.186279 23.123074 -0.217210 C 6.653296 21.386305 23.882443 -0.078536 C 7.925575 21.681032 24.185383 -0.028084 C 8.465086 22.837651 23.656248 -0.074977 C 7.710173 23.647532 22.818787 -0.250173 C 8.686527 20.848861 25.072661 0.547065 C 5.449462 2.117579 19.323533 -0.075241 C 7.186767 2.588152 17.781905 0.264710 C 6.679466 3.893372 17.624376 -0.247786 C 7.303527 4.789938 16.800379 -0.067916 C 8.517426 4.401096 16.070361 -0.049190 C 8.986478 3.118165 16.299518 -0.074162 C 8.372483 2.184449 17.134286 -0.238972 C 9.109277 5.332335 15.192778 0.571958 C 12.938194 22.666758 26.230565 0.108700 C 14.013189 20.878581 25.937050 -0.021579 C 14.913045 21.898981 25.764710 -0.142491 C 14.667447 24.368251 25.888579 0.187961 C 14.228591 0.448283 26.860680 -0.161345 C 14.673486 1.845142 26.796053 -0.147987 C 15.637761 2.035847 25.942435 0.198972 C 16.026289 1.268070 24.970334 -0.159548 C 15.535093 0.009907 24.983798 -0.146154 C 17.087193 4.054358 26.400211 0.261896 C 17.222071 5.154013 24.736061 -0.004783 C 16.507420 4.091508 24.423696 -0.164548 C 5.097169 0.931239 6.706149 0.083646 C 5.578300 24.554004 5.851993 -0.082450 C 7.237095 24.031420 4.241160 0.272746 C 8.366444 24.400448 3.516797 -0.228601 C 8.968361 23.548464 2.727806 -0.078465 C 8.541583 22.315067 2.542003 -0.036263 C 7.442431 21.896505 3.277138 -0.081448 C 6.766029 22.758396 4.119984 -0.266609 C 9.215972 21.304573 1.643685 0.573256 C 6.192296 1.396859 7.595581 -0.073800 C 6.482182 3.135502 9.193219 0.269824 C 5.864160 4.178193 9.931046 -0.237136 C 6.596929 5.037608 10.763122 -0.097554 C 7.943693 4.861762 10.857370 -0.059906 C 8.658343 3.876036 10.073765 -0.090117 C 7.851090 2.991854 9.333245 -0.267724 C 8.793221 5.810338 11.762150 0.588769 C 3.929571 0.356645 7.596389 -0.072130 C 3.615528 23.337944 9.104357 0.283074 C 4.132894 22.186279 9.659074 -0.217269 C 3.412205 21.386305 10.418443 -0.078606 C 2.139925 21.681032 10.721383 -0.028046 C 1.600415 22.837651 10.192248 -0.074957 C 2.355327 23.647532 9.354787 -0.250105 C 1.378974 20.848861 11.608661 0.547082 C 4.616038 2.117579 5.859533 -0.075240 C 2.878733 2.588152 4.317905 0.264693 C 3.386034 3.893372 4.160376 -0.247839 C 2.761973 4.789938 3.336379 -0.067908 C 1.548074 4.401096 2.606361 -0.049180 C 1.079022 3.118165 2.835518 -0.074108 C 1.693017 2.184449 3.670286 -0.238911 C 0.956223 5.332335 1.728778 0.571974 C 7.192806 10.283258 14.161435 0.108457 C 6.117811 8.495081 14.454950 -0.021314 C 5.217955 9.515481 14.627290 -0.142470 C 5.463553 11.984751 14.503421 0.188005 C 5.902409 12.831783 13.531320 -0.161488 C 5.457514 14.228642 13.595947 -0.148522 C 4.493239 14.419347 14.449565 0.198994 C 4.104711 13.651570 15.421666 -0.159549 C 4.595907 12.393407 15.408202 -0.146134 C 3.043807 16.437858 13.991789 0.261952 C 2.908930 17.537513 15.655939 -0.004626 C 3.623580 16.475008 15.968304 -0.165045 C 15.033831 13.314739 6.757851 0.083641 C 14.552700 12.170504 7.612007 -0.082441 C 12.893906 11.647920 9.222840 0.272806 C 11.764556 12.016948 9.947203 -0.228643 C 11.162640 11.164964 10.736194 -0.078531 C 11.589417 9.931567 10.921997 -0.036271 C 12.688569 9.513005 10.186862 -0.081337 C 13.364971 10.374896 9.344016 -0.266480 C 10.915028 8.921073 11.820315 0.573318 C 13.938704 13.780359 5.868419 -0.073795 C 13.648818 15.519002 4.270781 0.269786 C 14.266840 16.561693 3.532954 -0.237205 C 13.534071 17.421108 2.700878 -0.097571 C 12.187307 17.245262 2.606630 -0.059884 C 11.472657 16.259536 3.390235 -0.090127 C 12.279910 15.375354 4.130755 -0.267723 C 11.337779 18.193838 1.701850 0.588721 C 16.201429 12.740145 5.867611 -0.072137 C 16.515472 10.954444 4.359643 0.283048 C 15.998106 9.802779 3.804926 -0.217171 C 16.718796 9.002805 3.045557 -0.078480 C 17.991075 9.297532 2.742617 -0.028057 C 18.530586 10.454151 3.271752 -0.074958 C 17.775673 11.264032 4.109213 -0.250171 C 18.752027 8.465361 1.855339 0.547093 C 15.514962 14.501079 7.604467 -0.075259 C 17.252267 14.971652 9.146095 0.264735 C 16.744966 16.276872 9.303624 -0.247910 C 17.369027 17.173438 10.127621 -0.068087 C 18.582926 16.784596 10.857639 -0.049151 C 19.051978 15.501665 10.628482 -0.074148 C 18.437983 14.567949 9.793714 -0.238840 C 19.174778 17.715835 11.735222 0.571938 N 7.321645 3.375742 0.694742 -0.235905 N 5.946697 1.713876 0.934402 0.021663 N 2.727751 19.551070 0.657043 -0.323323 N 3.961781 21.245133 1.052885 -0.094787 N 12.809355 15.759242 12.769258 -0.234444 N 14.184303 14.097376 12.529598 0.021707 N 17.403250 7.167570 12.806957 -0.323289 N 16.169219 8.861633 12.411115 -0.094801 N 17.387145 15.759242 26.233258 -0.235902 N 16.012197 14.097376 25.993598 0.021668 N 12.793251 7.167570 26.270957 -0.323326 N 14.027281 8.861633 25.875115 -0.094782 N 2.743855 3.375742 14.158742 -0.235821 N 4.118803 1.713876 14.398402 0.021605 N 7.337750 19.551070 14.121043 -0.322416 N 6.103719 21.245133 14.516885 -0.095071 N 2.743855 9.007758 0.694742 -0.235866 N 4.118803 10.669624 0.934402 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0.183997 19.723200 25.816951 -0.569900 O 18.615136 18.297612 25.465002 -0.568381 O 6.668192 12.164560 18.487688 -0.207604 O 10.373504 15.460552 14.655564 -0.563411 O 8.622309 16.899762 14.886068 -0.531855 O 5.676942 9.931567 21.878192 -0.184919 O 8.213448 5.624586 25.654306 -0.507293 O 10.003094 6.944171 25.273544 -0.562684 O 4.483174 13.039082 21.841301 -0.201465 O 1.913452 17.336652 25.638957 -0.530044 O 0.117162 15.973477 25.457731 -0.574673 O 3.494138 10.738724 18.581397 -0.205624 O 19.947003 7.339700 14.575049 -0.569906 O 1.515864 5.914112 14.926998 -0.568421 O 3.397308 12.164560 5.023688 -0.208353 O 19.822996 15.460552 1.191564 -0.562866 O 1.443191 16.899762 1.422068 -0.541542 O 4.388558 9.931567 8.414192 -0.185078 O 1.852052 5.624586 12.190306 -0.507210 O 0.062406 6.944171 11.809544 -0.562592 O 5.582326 13.039082 8.377301 -0.200542 O 8.152048 17.336652 12.174957 -0.538491 O 9.948338 15.973477 11.993731 -0.581027 O 6.571362 10.738724 5.117397 -0.205591 O 10.249497 7.339700 1.111049 -0.569899 O 8.549636 5.914112 1.462998 -0.568377 O 16.733692 24.548060 8.440312 -0.208590 O 0.308004 3.077052 12.272436 -0.562846 O 18.687809 4.516262 12.041932 -0.541575 O 15.742442 22.315067 5.049808 -0.185142 O 18.278948 18.008086 1.273694 -0.507332 O 20.068594 19.327671 1.654456 -0.562707 O 14.548674 0.655582 5.086699 -0.201274 O 11.978952 4.953152 1.289043 -0.530036 O 10.182662 3.589977 1.470269 -0.574722 O 13.559638 23.122224 8.346603 -0.204140 O 9.881503 19.723200 12.352951 -0.574410 O 11.581364 18.297612 12.001002 -0.565191 O 16.733692 12.602440 21.904312 -0.208446 O 0.308004 9.306448 25.736436 -0.562873 O 18.687809 7.867238 25.505932 -0.541557 O 15.742442 14.835433 18.513808 -0.184995 O 18.278948 19.142414 14.737694 -0.507263 O 20.068594 17.822829 15.118456 -0.562605 O 14.548674 11.727918 18.550699 -0.201320 O 11.978952 7.430348 14.753043 -0.530159 O 10.182662 8.793523 14.934269 -0.575299 O 13.559638 14.028276 21.810603 -0.205478 O 9.881503 17.427300 25.816951 -0.569941 O 11.581364 18.852888 25.465002 -0.568420 O 3.397308 0.218940 18.487688 -0.208365 O 19.822996 21.689948 14.655564 -0.562874 O 1.443191 20.250738 14.886068 -0.541684 O 4.388558 2.451933 21.878192 -0.184965 O 1.852052 6.758914 25.654306 -0.507235 O 0.062406 5.439329 25.273544 -0.562591 O 5.582326 24.111418 21.841301 -0.201350 O 8.152048 19.813848 25.638957 -0.530167 O 9.948338 21.177023 25.457731 -0.574950 O 6.571362 1.644776 18.581397 -0.205506 O 10.249497 5.043800 14.575049 -0.569947 O 8.549636 6.469388 14.926998 -0.568478 O 6.668192 0.218940 5.023688 -0.208425 O 10.373504 21.689948 1.191564 -0.562875 O 8.622309 20.250738 1.422068 -0.541569 O 5.676942 2.451933 8.414192 -0.184927 O 8.213448 6.758914 12.190306 -0.507200 O 10.003094 5.439329 11.809544 -0.562599 O 4.483174 24.111418 8.377301 -0.201404 O 1.913452 19.813848 12.174957 -0.530338 O 0.117162 21.177023 11.993731 -0.575156 O 3.494138 1.644776 5.117397 -0.205476 O 19.947003 5.043800 1.111049 -0.569910 O 1.515864 6.469388 1.462998 -0.568439 O 13.462808 12.602440 8.440312 -0.208475 O 9.757496 9.306448 12.272436 -0.563016 O 11.508691 7.867238 12.041932 -0.541552 O 14.454058 14.835433 5.049808 -0.184958 O 11.917552 19.142414 1.273694 -0.507236 O 10.127906 17.822829 1.654456 -0.562622 O 15.647826 11.727918 5.086699 -0.201366 O 18.217548 7.430348 1.289043 -0.530131 O 20.013838 8.793523 1.470269 -0.574938 O 16.636862 14.028276 8.346603 -0.205397 O 0.183997 17.427300 12.352951 -0.569980 O 18.615136 18.852888 12.001002 -0.568547 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Co 8.997349 4.439732 0.173147 0.857352 117.063131 0.22215458E+04 0.72852224E+05 18.626845 14.781613 0.789539 2.102655 0.993928 47.807507 127.056002 0.506406 0.368824 -1.182414 -0.045125 -0.056554 -0.002428 0.072391 -0.148686 0.051913 0.005549 -0.078883 0.211987 -0.196643 0.064672 0.131971 23.345024 24.771166 -1.943525 -0.797234 25.231927 -1.481689 20.031978 2.840552 2 Co 11.146333 6.094911 26.800900 0.852569 122.954447 0.23107810E+04 0.76499806E+05 19.045332 14.908458 0.790185 2.099139 0.994349 48.050399 128.151689 0.512940 0.360693 -1.189466 0.065453 0.042787 0.020553 0.080853 -0.143990 0.026755 0.030333 -0.103560 0.285020 -0.205670 0.093111 0.112559 24.436901 24.808449 -0.742606 -2.490627 27.743458 -2.885095 20.758797 2.826598 3 Co 11.133651 16.823232 13.290853 0.849145 117.165965 0.22248275E+04 0.73023409E+05 18.687940 14.834378 0.711270 2.080694 0.993985 47.845542 127.421175 0.503114 0.370914 -1.180153 0.024149 -0.033512 0.003219 0.041432 0.124794 0.105335 -0.038992 -0.102299 0.233606 -0.214852 0.080361 0.134491 23.414261 24.848979 1.942651 -0.787968 25.307730 1.497009 20.086073 -3.146460 4 Co 8.984667 18.478411 13.591100 0.856030 122.131697 0.22927489E+04 0.75782310E+05 18.999873 14.880409 0.694471 2.075558 0.994248 47.788941 127.506841 0.511670 0.362163 -1.187818 -0.054695 0.014664 -0.023062 0.061143 0.109291 0.064736 -0.081066 -0.070434 0.279456 -0.196327 0.058831 0.137496 24.368814 24.739738 0.734775 -2.466053 27.662089 2.902895 20.704615 2.658651 5 Co 19.062849 16.823232 26.754853 0.857340 117.064551 0.22215651E+04 0.72853024E+05 18.627049 14.781715 0.789574 2.102660 0.993929 47.808005 127.057506 0.506402 0.368826 -1.182413 -0.045131 -0.056598 0.002342 0.072427 -0.148750 -0.051805 -0.005447 -0.078878 0.211048 -0.196510 0.064420 0.132091 23.345595 24.771458 -1.943509 0.797347 25.233037 1.481606 20.032289 2.840510 6 Co 1.080833 18.478411 0.127100 0.852493 122.957814 0.23108275E+04 0.76502172E+05 19.046290 14.909096 0.790076 2.099092 0.994349 48.051492 128.157690 0.512901 0.360717 -1.189439 0.065519 0.042755 -0.020619 0.080907 -0.143914 -0.026932 -0.030529 -0.103321 0.285995 -0.205782 0.093209 0.112573 24.438579 24.809771 -0.742643 2.490994 27.745839 2.885425 20.760125 2.826380 7 Co 1.068151 4.439732 13.637147 0.856956 117.085780 0.22220477E+04 0.72873778E+05 18.630460 14.784319 0.789219 2.102487 0.993931 47.815486 127.087236 0.506300 0.368876 -1.182357 0.045116 -0.056281 -0.002899 0.072190 0.148379 -0.052485 0.006156 -0.078925 0.217755 -0.197515 0.066219 0.131295 23.349753 24.775844 1.944465 0.796290 25.236570 -1.482483 20.036845 2.839937 8 Co 19.050167 6.094911 13.336900 0.852555 122.956445 0.23108268E+04 0.76501820E+05 19.045830 14.908868 0.790146 2.099110 0.994351 48.051674 128.156138 0.512919 0.360706 -1.189453 -0.065104 0.043006 0.020154 0.080587 0.144528 -0.025777 0.029273 -0.104838 0.279633 -0.205167 0.092407 0.112760 24.437511 24.808283 0.742630 2.490345 27.743867 -2.885980 20.760382 2.826585 9 Co 1.068151 7.943768 0.173147 0.857199 117.072538 0.22217114E+04 0.72859456E+05 18.628398 14.782607 0.789362 2.102577 0.993929 47.810623 127.068382 0.506363 0.368847 -1.182389 0.045121 0.056354 -0.002800 0.072246 -0.148406 -0.052384 -0.005995 -0.078892 0.216273 -0.197250 0.065799 0.131451 23.347343 24.773354 -1.945050 0.796663 25.234612 1.481849 20.034062 2.840340 10 Co 19.050167 6.288589 26.800900 0.852685 122.946366 0.23105897E+04 0.76491777E+05 19.044483 14.907801 0.790253 2.099170 0.994350 48.048132 128.143582 0.512954 0.360691 -1.189469 -0.065194 -0.042962 0.020231 0.080656 -0.144391 -0.025985 -0.029473 -0.104686 0.280331 -0.205198 0.092512 0.112686 24.435902 24.806864 -0.743660 2.490379 27.742495 2.885256 20.758348 2.826807 11 Co 19.062849 20.327268 13.290853 0.856636 117.107556 0.22223980E+04 0.72889119E+05 18.634207 14.786598 0.788939 2.102334 0.993934 47.822701 127.115330 0.506197 0.368932 -1.182296 -0.045069 0.056141 0.003068 0.072059 0.148208 -0.052683 0.006399 -0.078962 0.219893 -0.197787 0.066791 0.130996 23.355921 24.781532 1.945677 0.796446 25.244555 -1.482468 20.041676 2.839478 12 Co 1.080833 18.672089 13.591100 0.852269 122.979013 0.23110703E+04 0.76513450E+05 19.050472 14.911405 0.789749 2.098918 0.994354 48.058438 128.185677 0.512774 0.360791 -1.189359 0.064924 -0.043083 -0.020006 0.080446 0.144729 -0.025388 0.028893 -0.105235 0.277769 -0.204989 0.092070 0.112919 24.445717 24.814900 0.742975 2.491911 27.755326 -2.888199 20.766926 2.826058 13 Co 11.133651 20.327268 26.754853 0.857106 117.077287 0.22217298E+04 0.72860747E+05 18.629802 14.783334 0.789200 2.102511 0.993930 47.812343 127.076616 0.506313 0.368880 -1.182354 0.045116 0.056325 0.002850 0.072223 -0.148423 0.052423 0.006065 -0.078933 0.216835 -0.197382 0.065972 0.131409 23.350160 24.776543 -1.945422 -0.796926 25.238002 -1.481987 20.035934 2.840168 14 Co 8.984667 18.672089 0.127100 0.852598 122.955867 0.23107080E+04 0.76496844E+05 19.045822 14.908438 0.790193 2.099133 0.994350 48.050933 128.152968 0.512929 0.360704 -1.189456 -0.065133 -0.042969 -0.020190 0.080600 -0.144456 0.025899 0.029360 -0.104745 0.279989 -0.205179 0.092481 0.112698 24.438800 24.809544 -0.744245 -2.490551 27.746338 -2.885670 20.760517 2.826701 15 Co 8.997349 7.943768 13.637147 0.856694 117.101142 0.22222437E+04 0.72883180E+05 18.634213 14.786616 0.788869 2.102320 0.993934 47.821843 127.114502 0.506166 0.368958 -1.182269 -0.045086 0.056153 -0.003069 0.072079 0.148300 0.052662 -0.006431 -0.078915 0.219810 -0.197854 0.066815 0.131038 23.355601 24.782804 1.946414 -0.796811 25.242149 1.482162 20.041851 2.839482 16 Co 11.146333 6.288589 13.336900 0.852533 122.957876 0.23108428E+04 0.76502536E+05 19.046108 14.908983 0.790176 2.099109 0.994352 48.052110 128.157745 0.512913 0.360709 -1.189450 0.064989 -0.043071 0.020013 0.080493 0.144693 0.025407 -0.028879 -0.105255 0.277503 -0.204919 0.092027 0.112892 24.438349 24.809653 0.743755 -2.490903 27.744065 2.885530 20.761328 2.826576 17 H 7.895378 1.508310 0.543946 0.102181 1.185788 0.86306183E+01 0.86192533E+02 1.836339 1.708991 -1.031354 2.389776 0.997220 3.555809 9.980052 0.483292 1.269021 -0.711728 0.048409 -0.024536 -0.009287 0.055061 -0.008097 -0.006590 0.002814 0.009082 -0.068143 -0.023881 0.002104 0.021777 1.881973 2.208511 -0.418139 -0.156880 1.978071 0.067618 1.459338 -0.000009 18 H 5.922540 4.794891 1.063656 0.118657 1.025862 0.69221268E+01 0.65569900E+02 1.685968 1.543689 -0.859412 2.481861 0.999325 3.332972 9.178493 0.500876 1.290955 -0.707075 -0.008863 0.046046 0.001344 0.046911 -0.006542 -0.007799 0.000489 -0.006116 -0.064436 -0.023468 0.004940 0.018528 1.774904 1.448671 -0.174997 -0.029452 2.528958 0.056293 1.347082 0.000107 19 H 4.316086 2.937366 1.386792 0.130388 1.197764 0.87370006E+01 0.87919174E+02 1.872309 1.737746 -1.272931 2.282486 0.994447 3.639072 10.405073 0.469617 1.296108 -0.704786 -0.042623 0.011868 0.008119 0.044983 -0.003382 -0.006159 0.001175 0.000320 -0.077434 -0.026774 0.009810 0.016965 1.920451 2.579775 -0.182187 -0.365156 1.598971 0.021280 1.582607 0.000129 20 H 6.466077 24.613445 26.316734 0.132175 0.998826 0.72561791E+01 0.69369854E+02 1.639741 1.568907 -0.911183 2.460742 0.999054 3.300628 9.054804 0.503646 1.272090 -0.711513 0.020518 0.010221 -0.032265 0.039579 0.000521 -0.010757 -0.002861 -0.009824 0.010532 -0.013551 0.002323 0.011228 1.666840 1.602271 0.187842 -0.392373 1.538841 -0.118770 1.859409 -0.000014 21 H 5.825911 22.243243 26.542930 0.148146 0.900623 0.62244800E+01 0.58122110E+02 1.616653 1.518358 -1.066708 2.400267 0.997666 3.388339 9.641616 0.472271 1.388918 -0.685830 0.021975 -0.030253 -0.013033 0.039598 -0.003636 -0.008384 0.005020 -0.013170 -0.026799 -0.014765 0.000425 0.014340 1.656670 1.517044 -0.221779 -0.304967 1.758610 0.358516 1.694356 -0.000018 22 H 3.524938 23.204202 2.620094 0.131785 1.084044 0.78164731E+01 0.75648830E+02 1.694572 1.600017 -0.873897 2.472800 0.999436 3.264290 8.825963 0.515282 1.228202 -0.722341 -0.019912 -0.006545 0.026790 0.034015 0.002325 -0.012658 0.004062 -0.000415 0.020022 -0.013766 -0.001687 0.015453 1.731491 1.719706 0.283554 -0.384200 1.712069 -0.151110 1.762696 0.000033 23 H 4.310047 0.589455 2.595859 0.116089 0.962229 0.67892658E+01 0.64896742E+02 1.692073 1.584198 -1.143902 2.336860 0.995232 3.680900 10.655859 0.462252 1.386205 -0.685010 -0.009889 0.018521 0.024161 0.032009 0.006874 -0.008115 0.003636 -0.011231 0.001974 -0.014441 0.005882 0.008558 1.747987 1.424955 -0.179688 -0.244737 1.923532 0.453370 1.895474 0.000006 24 H 2.518388 21.232749 26.890301 0.069654 1.346367 0.10372541E+02 0.10729886E+03 1.930760 1.820581 -0.902801 2.435537 0.998609 3.585468 9.887781 0.494117 1.198301 -0.729824 -0.045403 0.023032 -0.007042 0.051395 -0.009305 0.008224 0.001736 0.000317 -0.025495 -0.014476 -0.000128 0.014604 1.940884 2.019408 -0.139944 0.501885 1.856687 -0.327983 1.946559 0.000288 25 H 2.568716 18.996289 2.800512 0.134145 1.197948 0.84419131E+01 0.83235103E+02 1.815563 1.666718 -0.943187 2.452677 0.998730 3.267540 8.898283 0.503415 1.233998 -0.721962 -0.023341 -0.029010 0.034515 0.050770 0.011349 -0.009413 -0.004439 -0.016150 0.052956 -0.023780 0.001313 0.022467 1.903179 1.724887 0.413614 -0.218024 2.260633 -0.444266 1.724016 -0.000110 26 H 3.865152 21.002416 3.339072 0.142878 1.078583 0.75621187E+01 0.72079976E+02 1.639276 1.537729 -0.884922 2.471740 0.999402 3.140510 8.237042 0.548009 1.172594 -0.735870 0.003806 0.010732 0.045911 0.047302 0.020600 -0.005623 0.002626 -0.000180 0.069567 -0.032804 0.008716 0.024089 1.672718 1.478976 0.227709 0.283704 1.614271 0.318637 1.924906 -0.000015 27 H 14.260800 0.943623 20.508365 0.096724 1.310297 0.10708035E+02 0.11189089E+03 1.908474 1.853737 -1.173584 2.305994 0.995890 3.688092 10.293042 0.487083 1.203422 -0.727505 -0.015329 0.024697 -0.020830 0.035761 -0.002331 0.007432 -0.006316 0.006710 -0.032748 -0.015073 0.001987 0.013086 1.949587 1.651214 -0.204675 -0.062964 1.956162 -0.236725 2.241386 -0.000010 28 H 15.279429 0.532490 21.633955 0.091951 1.242116 0.10064429E+02 0.10443613E+03 1.899733 1.841623 -1.125029 2.329018 0.994889 3.789134 10.836237 0.467090 1.263699 -0.712563 0.025423 0.009872 0.019821 0.033714 0.012245 0.000825 0.000809 0.010108 0.014128 -0.015604 0.004509 0.011095 1.949193 1.986569 0.023089 0.258014 1.675022 0.275025 2.185990 -0.000015 29 H 11.432395 24.269183 23.333112 0.124026 1.090922 0.78207313E+01 0.75991385E+02 1.723139 1.614088 -0.878104 2.465311 0.998970 3.377810 9.266483 0.504604 1.249218 -0.716529 -0.014833 -0.029606 -0.000098 0.033114 0.005786 -0.009806 0.005516 -0.009316 -0.025928 -0.017449 0.005654 0.011795 1.766332 1.694524 0.348369 -0.048569 2.173063 0.100179 1.431410 0.000049 30 H 10.397662 0.941146 24.652584 0.109295 1.093173 0.77902931E+01 0.75612812E+02 1.721445 1.607001 -0.953652 2.422867 0.998406 3.423781 9.383786 0.507639 1.243110 -0.717493 -0.029205 -0.009640 0.016362 0.034836 0.009489 -0.007759 -0.000881 -0.001709 -0.011982 -0.011740 -0.001898 0.013638 1.784921 2.156037 0.216903 -0.440826 1.580171 -0.022983 1.618555 0.000202 31 H 12.978456 3.752201 23.726261 0.110284 1.128010 0.82082160E+01 0.80816505E+02 1.766955 1.657378 -0.971452 2.414660 0.998362 3.476044 9.634139 0.495712 1.254948 -0.714912 0.010099 0.036356 0.002261 0.037800 0.004575 -0.006900 -0.000354 -0.012256 -0.021569 -0.012412 0.000780 0.011632 1.823380 1.573555 0.186148 -0.039953 2.428026 0.228525 1.468558 -0.000052 32 H 14.117870 2.288471 22.339469 0.120621 1.113366 0.82291641E+01 0.80602382E+02 1.713254 1.630044 -0.998696 2.400155 0.998407 3.384974 9.180579 0.516464 1.210805 -0.725565 0.024864 0.015981 -0.014079 0.032739 0.009236 -0.014732 0.000980 -0.005995 -0.025356 -0.020583 0.003355 0.017228 1.751243 1.941392 0.087561 -0.420794 1.558611 0.077787 1.753726 0.000038 33 H 13.628687 24.103244 18.776894 0.099947 1.318503 0.10764653E+02 0.11232227E+03 1.904827 1.850951 -0.994353 2.393082 0.997071 3.591682 9.927448 0.491835 1.193496 -0.731017 -0.009723 0.026186 -0.020462 0.034626 -0.013190 0.001926 0.002284 -0.007656 0.025520 -0.018304 0.008410 0.009895 1.933431 1.675467 -0.023464 0.176851 2.129668 -0.286020 1.995158 -0.000011 34 H 13.193857 23.048170 19.862093 0.097312 1.307087 0.10631000E+02 0.11071196E+03 1.896872 1.841962 -1.049855 2.367212 0.996258 3.627755 10.055978 0.491436 1.196791 -0.729654 -0.024085 -0.014199 0.020761 0.034824 0.000660 -0.006189 -0.005736 -0.006875 -0.023356 -0.012288 0.002187 0.010101 1.926829 2.015318 0.237199 -0.262639 1.674761 0.045674 2.090409 -0.000015 35 H 15.184813 20.469926 17.069659 0.125200 1.123891 0.83385292E+01 0.82028508E+02 1.736709 1.652195 -0.983913 2.420194 0.998037 3.352835 9.144031 0.507185 1.227622 -0.722319 0.036960 -0.006608 -0.001692 0.037584 -0.002411 0.000991 0.011488 0.017825 -0.025425 -0.018389 0.004900 0.013489 1.757934 2.227131 -0.131881 0.049958 1.560403 0.125381 1.486266 0.000041 36 H 13.958835 19.055730 15.688253 0.122108 0.970428 0.67845772E+01 0.64316575E+02 1.658036 1.551966 -0.962528 2.431791 0.998039 3.437871 9.651835 0.485325 1.331291 -0.697607 0.017136 -0.029967 -0.018517 0.039173 -0.007987 -0.001230 0.009715 0.004338 -0.016717 -0.013535 -0.000323 0.013858 1.714509 1.664018 -0.297289 -0.118022 1.888044 0.385875 1.591464 -0.000011 37 H 10.544618 20.938022 16.870392 0.122061 1.137727 0.81982148E+01 0.80099314E+02 1.727008 1.620139 -1.024266 2.398521 0.997957 3.339995 9.001588 0.522131 1.200651 -0.728223 -0.042246 0.000063 0.003286 0.042374 -0.002569 -0.005936 0.009418 0.012418 -0.030213 -0.016539 0.001944 0.014595 1.767790 2.416109 0.025763 0.126578 1.443933 0.127382 1.443327 0.000046 38 H 11.869238 22.495866 18.012139 0.112725 1.137280 0.84127890E+01 0.82296043E+02 1.690169 1.610431 -1.009795 2.389939 0.998189 3.357449 8.900489 0.541616 1.156047 -0.739010 -0.021003 0.026326 0.008589 0.034756 -0.006221 0.000841 0.013300 0.012466 -0.047757 -0.023425 0.005910 0.017514 1.715996 1.616469 -0.170248 -0.023391 1.899175 0.437109 1.632343 -0.000043 39 H 16.571839 23.714403 18.768816 0.099482 1.249781 0.10025885E+02 0.10274726E+03 1.836585 1.786102 -0.944668 2.421445 0.997355 3.504903 9.593639 0.500884 1.193222 -0.731225 0.013243 -0.026910 -0.024368 0.038643 -0.013941 -0.000847 -0.001690 -0.008270 0.024099 -0.018665 0.007870 0.010795 1.866123 1.648919 -0.052592 -0.252763 2.003197 0.258591 1.946252 -0.000032 40 H 16.908027 0.000000 19.891714 0.088789 1.351948 0.11120519E+02 0.11678622E+03 1.914931 1.863600 -1.151239 2.311923 0.995691 3.680125 10.148838 0.497999 1.171147 -0.735716 0.024033 0.015618 0.019985 0.034942 0.000746 0.006197 0.007208 -0.006748 -0.023989 -0.013104 0.001919 0.011185 1.945953 1.969804 0.246243 0.215474 1.684263 -0.005313 2.183794 -0.000048 41 H 15.108316 2.801148 17.435880 0.126409 1.143300 0.82406475E+01 0.79839754E+02 1.680599 1.584119 -0.888079 2.462862 0.999023 3.167020 8.234541 0.553609 1.141945 -0.744594 -0.030927 0.012317 0.002514 0.033385 -0.008297 -0.004886 -0.010301 0.005944 -0.036502 -0.019710 0.004627 0.015083 1.708792 2.169679 -0.169285 -0.228383 1.467004 -0.064605 1.489693 0.000080 42 H 16.338320 4.163333 16.178342 0.119637 1.108870 0.78632544E+01 0.75719942E+02 1.677902 1.570318 -0.878273 2.466422 0.999191 3.221837 8.506225 0.540871 1.175992 -0.735004 -0.016604 0.033648 -0.010987 0.039097 -0.011518 -0.001319 -0.005491 0.002947 -0.033155 -0.014306 -0.003085 0.017392 1.729722 1.553322 -0.246688 0.062767 2.077635 -0.363161 1.558210 0.000182 43 H 19.406284 1.691586 16.528406 0.115367 1.037877 0.72172507E+01 0.69057288E+02 1.687361 1.564094 -1.009770 2.403517 0.997355 3.463383 9.574211 0.503597 1.271116 -0.710080 0.037128 -0.010552 -0.010302 0.039949 -0.008927 -0.004899 -0.003908 0.007949 -0.024875 -0.013141 -0.000967 0.014108 1.754130 2.325283 -0.242041 -0.252766 1.501284 -0.060802 1.435823 0.000165 44 H 18.156149 0.364075 17.955590 0.129094 1.049803 0.75764789E+01 0.72641286E+02 1.641782 1.559070 -0.921575 2.444711 0.998850 3.286932 8.799835 0.531000 1.203082 -0.727236 0.017997 -0.025770 0.010460 0.033127 -0.008140 -0.002337 -0.011818 0.003908 -0.027264 -0.018112 0.003479 0.014633 1.672402 1.588178 -0.165279 -0.032739 1.844936 -0.395354 1.584091 0.000072 45 H 15.772639 21.906412 20.497594 0.103163 1.226287 0.97186120E+01 0.98952297E+02 1.816742 1.760141 -1.006865 2.389224 0.997516 3.521373 9.647507 0.503225 1.195424 -0.729957 0.012748 -0.027318 -0.022130 0.037397 -0.001371 -0.006892 0.008001 0.006489 -0.034482 -0.016445 0.003732 0.012713 1.851975 1.531173 -0.198793 0.028370 1.929280 0.289076 2.095470 -0.000036 46 H 14.812390 22.352218 21.666269 0.100671 1.278041 0.10470134E+02 0.10908196E+03 1.903055 1.855988 -0.997003 2.396049 0.996635 3.633363 10.213666 0.476514 1.233757 -0.721071 -0.026917 -0.010894 0.021420 0.036083 0.012703 0.001162 0.000295 0.010558 0.014009 -0.016099 0.004493 0.011605 1.937786 1.983437 -0.012899 -0.303682 1.708550 -0.215389 2.121370 -0.000033 47 H 15.979988 20.616051 22.307155 0.129328 1.007234 0.72644975E+01 0.68643895E+02 1.572666 1.507191 -0.928554 2.442058 0.998921 3.197866 8.387910 0.552774 1.172633 -0.734874 -0.028910 -0.019467 -0.015399 0.038104 0.012465 0.013821 -0.001446 -0.005578 -0.031436 -0.021611 0.001408 0.020203 1.596547 1.719320 0.023540 0.385037 1.468883 -0.073430 1.601437 0.000090 48 H 17.022774 19.120124 23.691254 0.121208 1.045909 0.74480839E+01 0.71051905E+02 1.636129 1.545872 -0.903133 2.456085 0.999091 3.233973 8.614941 0.533631 1.203188 -0.727771 -0.016210 -0.038247 0.002159 0.041596 0.008320 0.007688 0.000817 -0.004110 -0.024116 -0.012876 -0.001135 0.014011 1.675986 1.445101 0.182664 0.034786 2.172841 -0.208851 1.410015 -0.000078 49 H 19.833061 21.906412 24.526022 0.115727 1.153814 0.84154336E+01 0.82361962E+02 1.717495 1.620977 -0.979784 2.418155 0.998148 3.283249 8.717509 0.534499 1.170870 -0.736360 0.033972 0.012079 0.017748 0.040187 0.011203 0.007113 -0.001056 -0.002321 -0.023029 -0.013827 -0.001995 0.015822 1.751996 2.117775 0.149779 0.421616 1.531885 -0.013883 1.606330 0.000104 50 H 18.794302 23.432059 23.133845 0.140954 1.012137 0.70975409E+01 0.66352008E+02 1.555482 1.475271 -0.843832 2.495365 0.999521 3.034546 7.791453 0.569761 1.149919 -0.742100 0.017407 0.031984 -0.003829 0.036614 0.007558 0.011620 -0.006261 -0.005144 -0.027805 -0.019784 0.006924 0.012860 1.578655 1.479554 0.245560 -0.010048 1.926971 -0.150774 1.329441 0.000088 51 H 12.235622 13.891810 12.920054 0.102644 1.186677 0.86402093E+01 0.86325793E+02 1.838391 1.710823 -1.037010 2.387630 0.997125 3.557891 9.993173 0.482584 1.270331 -0.711433 -0.048486 -0.024437 0.009121 0.055057 0.008236 -0.006624 -0.002795 0.009052 -0.068118 -0.023880 0.001990 0.021890 1.884132 2.211229 0.418581 -0.157135 1.980352 -0.067681 1.460816 -0.000066 52 H 14.208460 17.178391 12.400344 0.118785 1.026579 0.69290377E+01 0.65662983E+02 1.687838 1.545284 -0.860996 2.481317 0.999302 3.336097 9.194173 0.500131 1.292334 -0.706765 0.008726 0.046021 -0.001325 0.046859 0.006694 -0.007743 -0.000536 -0.006192 -0.064513 -0.023466 0.004771 0.018695 1.776971 1.450299 0.175264 -0.029538 2.532193 -0.056339 1.348422 -0.000239 53 H 15.814914 15.320866 12.077208 0.130579 1.196807 0.87285429E+01 0.87814282E+02 1.871511 1.737073 -1.272547 2.282860 0.994453 3.637237 10.399228 0.469631 1.296360 -0.704740 0.042698 0.011782 -0.008067 0.045022 0.003342 -0.006135 -0.001221 0.000328 -0.077493 -0.026788 0.009849 0.016938 1.919586 2.578454 0.182106 -0.364914 1.598322 -0.021282 1.581983 -0.000243 54 H 13.664923 12.229945 14.075266 0.132155 0.999145 0.72591617E+01 0.69406268E+02 1.640142 1.569267 -0.911696 2.460495 0.999049 3.301343 9.057609 0.503565 1.272150 -0.711497 -0.020516 0.010221 0.032247 0.039563 -0.000511 -0.010729 0.002854 -0.009813 0.010538 -0.013522 0.002322 0.011200 1.667263 1.602664 -0.187916 -0.392542 1.539208 0.118801 1.859917 0.000000 55 H 14.305089 9.859743 13.849070 0.148160 0.900660 0.62248197E+01 0.58126344E+02 1.616726 1.518422 -1.066890 2.400191 0.997665 3.388425 9.642095 0.472248 1.388959 -0.685822 -0.021973 -0.030260 0.013027 0.039601 0.003635 -0.008381 -0.005021 -0.013171 -0.026810 -0.014766 0.000425 0.014341 1.656751 1.517123 0.221804 -0.304999 1.758693 -0.358545 1.694438 -0.000019 56 H 16.606062 10.820702 10.843906 0.131804 1.083966 0.78158108E+01 0.75641108E+02 1.694528 1.599981 -0.873815 2.472866 0.999437 3.264124 8.825549 0.515271 1.228250 -0.722331 0.019915 -0.006546 -0.026799 0.034024 -0.002326 -0.012660 -0.004061 -0.000404 0.020023 -0.013766 -0.001690 0.015456 1.731436 1.719655 -0.283519 -0.384189 1.711988 0.151084 1.762666 0.000025 57 H 15.820953 12.972955 10.868141 0.116075 0.962330 0.67900906E+01 0.64906320E+02 1.692154 1.584264 -1.143904 2.336832 0.995233 3.681069 10.656339 0.462257 1.386152 -0.685020 0.009885 0.018503 -0.024169 0.032004 -0.006876 -0.008121 -0.003628 -0.011233 0.002002 -0.014445 0.005889 0.008557 1.748080 1.425015 0.179726 -0.244765 1.923629 -0.453445 1.895596 -0.000010 58 H 17.612612 8.849249 13.501699 0.069649 1.346295 0.10371824E+02 0.10728958E+03 1.930699 1.820526 -0.902622 2.435621 0.998611 3.585330 9.887313 0.494121 1.198313 -0.729822 0.045395 0.023028 0.007057 0.051389 0.009307 0.008219 -0.001739 0.000322 -0.025458 -0.014468 -0.000130 0.014598 1.940821 2.019341 0.139951 0.501864 1.856620 0.327971 1.946504 0.000294 59 H 17.562284 6.612789 10.663488 0.134193 1.197421 0.84372690E+01 0.83176269E+02 1.814897 1.666159 -0.942974 2.452821 0.998733 3.266676 8.894674 0.503555 1.233849 -0.721997 0.023336 -0.029011 -0.034527 0.050777 -0.011347 -0.009414 0.004441 -0.016143 0.052962 -0.023778 0.001308 0.022470 1.902436 1.724249 -0.413342 -0.217910 2.259637 0.444015 1.723423 -0.000111 60 H 16.265848 8.618916 10.124928 0.142923 1.078208 0.75586768E+01 0.72037853E+02 1.638806 1.537310 -0.884696 2.471892 0.999404 3.139768 8.234147 0.548129 1.172488 -0.735898 -0.003806 0.010716 -0.045926 0.047313 -0.020588 -0.005618 -0.002615 -0.000192 0.069578 -0.032792 0.008701 0.024091 1.672228 1.478552 -0.227584 0.283575 1.613780 -0.318502 1.924351 -0.000014 61 H 5.870200 13.327123 19.883635 0.096817 1.309119 0.10695411E+02 0.11172177E+03 1.907062 1.852441 -1.172773 2.306443 0.995903 3.685937 10.284033 0.487352 1.203158 -0.727573 0.015283 0.024692 0.020924 0.035792 0.002359 0.007435 0.006341 0.006689 -0.032864 -0.015113 0.001994 0.013119 1.948067 1.650056 0.204459 -0.062740 1.954786 0.236502 2.239360 -0.000009 62 H 4.851571 12.915991 18.758045 0.091987 1.241838 0.10061339E+02 0.10439471E+03 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3.361194 8.914562 0.541148 1.156351 -0.738925 -0.021012 0.026300 -0.008589 0.034741 -0.006212 -0.000859 -0.013333 0.012510 -0.047838 -0.023477 0.005946 0.017531 1.718287 1.618575 -0.170520 0.023375 1.901795 -0.438001 1.634491 0.000042 107 H 6.506339 11.330903 8.159184 0.099702 1.248426 0.10011899E+02 0.10256733E+03 1.835255 1.784866 -0.944026 2.421921 0.997367 3.502504 9.585116 0.501057 1.193235 -0.731229 0.013242 -0.027032 0.024322 0.038699 -0.014000 0.000857 0.001681 -0.008308 0.024067 -0.018722 0.007874 0.010847 1.864742 1.647855 -0.052578 0.252495 2.001580 -0.258349 1.944791 0.000001 108 H 6.842527 12.383500 7.036286 0.088874 1.350565 0.11105382E+02 0.11658290E+03 1.913356 1.862124 -1.150022 2.312565 0.995707 3.677704 10.138912 0.498299 1.170888 -0.735786 0.024050 0.015551 -0.020069 0.034972 0.000772 -0.006237 -0.007205 -0.006742 -0.024066 -0.013140 0.001929 0.011211 1.944310 1.968281 0.245988 -0.215258 1.682971 0.005196 2.181679 -0.000001 109 H 5.042816 15.184648 9.492120 0.126793 1.139979 0.82104550E+01 0.79469696E+02 1.677039 1.580987 -0.886159 2.464112 0.999048 3.161645 8.215013 0.554308 1.141618 -0.744690 -0.030967 0.012341 -0.002498 0.033430 -0.008298 0.004868 0.010262 0.005960 -0.036467 -0.019666 0.004587 0.015078 1.705090 2.164562 -0.168649 0.227715 1.463997 0.064340 1.486711 -0.000063 110 H 6.272820 16.546833 10.749658 0.119596 1.114563 0.79138099E+01 0.76340501E+02 1.684447 1.575958 -0.887870 2.461712 0.999134 3.230962 8.542013 0.539513 1.176888 -0.734753 -0.016860 0.033546 0.010879 0.039089 -0.011817 0.001149 0.005170 0.003451 -0.032982 -0.014052 -0.003614 0.017667 1.736700 1.559253 -0.248355 -0.063163 2.086818 0.365482 1.564029 0.000132 111 H 9.340784 14.075086 10.399594 0.115561 1.039307 0.72287154E+01 0.69193644E+02 1.688644 1.565101 -1.016928 2.400215 0.997300 3.465750 9.582241 0.503554 1.270735 -0.710141 0.037176 -0.010722 0.010193 0.040012 -0.009076 0.004620 0.003641 0.008026 -0.024843 -0.012823 -0.001410 0.014234 1.755543 2.327678 -0.242583 0.253067 1.502287 0.060802 1.436663 -0.000169 112 H 8.090649 12.747575 8.972410 0.129474 1.047668 0.75564918E+01 0.72397958E+02 1.639306 1.556826 -0.920200 2.445672 0.998869 3.282221 8.782554 0.531507 1.202794 -0.727318 0.018015 -0.025791 -0.010462 0.033154 -0.008145 0.002300 0.011781 0.003848 -0.027202 -0.018050 0.003419 0.014631 1.669820 1.585711 -0.165017 0.032531 1.842074 0.394478 1.581675 0.000030 113 H 5.707139 9.522912 6.430406 0.103255 1.225733 0.97130501E+01 0.98882073E+02 1.816263 1.759696 -1.006468 2.389481 0.997522 3.520453 9.644501 0.503261 1.195504 -0.729941 0.012728 -0.027350 0.022137 0.037417 -0.001367 0.006901 -0.008003 0.006469 -0.034505 -0.016456 0.003742 0.012714 1.851478 1.530820 -0.198707 -0.028379 1.928706 -0.289011 2.094908 -0.000039 114 H 4.746890 9.968718 5.261731 0.100766 1.277408 0.10463768E+02 0.10899990E+03 1.902522 1.855511 -0.996575 2.396342 0.996640 3.632306 10.210216 0.476538 1.233873 -0.721049 -0.026929 -0.010922 -0.021415 0.036098 0.012711 -0.001161 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0.65569572E+02 1.685994 1.543709 -0.859468 2.481851 0.999325 3.332954 9.178581 0.500858 1.290999 -0.707066 0.008852 0.046047 0.001349 0.046910 0.006545 0.007792 0.000486 -0.006126 -0.064417 -0.023460 0.004932 0.018528 1.774932 1.448687 0.175004 0.029450 2.529005 0.056293 1.347103 0.000110 121 H 5.749414 2.937366 14.850792 0.130371 1.197969 0.87388699E+01 0.87943142E+02 1.872549 1.737950 -1.273169 2.282355 0.994443 3.639494 10.406760 0.469579 1.296135 -0.704779 0.042617 0.011879 0.008127 0.044982 0.003386 0.006160 0.001172 0.000313 -0.077444 -0.026778 0.009808 0.016969 1.920709 2.580169 0.182235 0.365233 1.599156 0.021288 1.582800 0.000131 122 H 3.599423 24.613445 12.852734 0.132238 0.998620 0.72543959E+01 0.69349630E+02 1.639642 1.568818 -0.911023 2.460887 0.999056 3.300240 9.053995 0.503602 1.272259 -0.711479 -0.020527 0.010233 -0.032270 0.039591 -0.000515 0.010753 -0.002878 -0.009821 0.010531 -0.013548 0.002317 0.011231 1.666735 1.602160 -0.187813 0.392335 1.538739 -0.118754 1.859307 -0.000014 123 H 4.239589 22.243243 13.078930 0.148207 0.900494 0.62233983E+01 0.58110210E+02 1.616584 1.518292 -1.066900 2.400216 0.997665 3.388167 9.641371 0.472245 1.389038 -0.685807 -0.021988 -0.030246 -0.013035 0.039600 0.003631 0.008372 0.005028 -0.013113 -0.026858 -0.014760 0.000433 0.014327 1.656607 1.516964 0.221780 0.304950 1.758552 0.358521 1.694305 -0.000017 124 H 6.540562 23.204202 16.084094 0.131876 1.082812 0.78054619E+01 0.75515862E+02 1.693399 1.598989 -0.871618 2.474008 0.999448 3.262138 8.818687 0.515398 1.228355 -0.722316 0.019924 -0.006554 0.026807 0.034037 -0.002361 0.012689 0.003996 -0.000478 0.019963 -0.013798 -0.001647 0.015445 1.730251 1.718489 -0.283202 0.383774 1.710793 -0.150938 1.761470 0.000049 125 H 5.755453 0.589455 16.059859 0.116155 0.962039 0.67876080E+01 0.64877496E+02 1.691921 1.584062 -1.144010 2.336871 0.995232 3.680491 10.654697 0.462242 1.386306 -0.684992 0.009871 0.018541 0.024175 0.032026 -0.006878 0.008108 0.003643 -0.011237 0.001967 -0.014441 0.005878 0.008563 1.747826 1.424850 0.179680 0.244722 1.923308 0.453302 1.895320 0.000008 126 H 7.547112 21.232749 13.426301 0.070525 1.345535 0.10366963E+02 0.10724694E+03 1.931655 1.821443 -0.906817 2.434420 0.998573 3.583829 9.889612 0.493358 1.200082 -0.729416 0.045162 0.023001 -0.007238 0.051197 0.009141 -0.008082 0.001551 0.000099 -0.025265 -0.014193 -0.000211 0.014404 1.941781 2.020378 0.139863 -0.502115 1.857548 -0.328063 1.947416 0.000355 127 H 7.496784 18.996289 16.264512 0.133803 1.201064 0.84679934E+01 0.83554547E+02 1.818408 1.669056 -0.945109 2.451539 0.998708 3.271525 8.911723 0.503181 1.233652 -0.722031 0.023409 -0.028964 0.034705 0.050905 -0.011324 0.009436 -0.004592 -0.016217 0.053305 -0.023823 0.001178 0.022645 1.906302 1.727523 -0.414690 0.218606 2.264625 -0.445508 1.726756 -0.000126 128 H 6.200348 21.002416 16.803072 0.143220 1.076770 0.75462980E+01 0.71893884E+02 1.637841 1.536462 -0.884261 2.472510 0.999413 3.136796 8.226163 0.548034 1.173116 -0.735764 -0.003745 0.011009 0.045809 0.047262 -0.020509 0.005619 0.002695 -0.000466 0.069059 -0.032644 0.008727 0.023917 1.671200 1.477669 -0.227345 -0.283335 1.612746 0.318245 1.923183 -0.000022 129 H 15.935700 0.943623 7.044365 0.096906 1.309394 0.10699018E+02 0.11177439E+03 1.907736 1.853080 -1.173543 2.306184 0.995891 3.686549 10.288087 0.487116 1.203581 -0.727473 0.015373 0.024721 -0.020844 0.035804 0.002346 -0.007444 -0.006321 0.006703 -0.032780 -0.015087 0.001981 0.013106 1.948785 1.650596 0.204495 0.062912 1.955332 -0.236527 2.240426 -0.000009 130 H 14.917071 0.532490 8.169955 0.091816 1.242568 0.10068956E+02 0.10449383E+03 1.900103 1.841959 -1.124569 2.329127 0.994889 3.789928 10.838716 0.467082 1.263591 -0.712585 -0.025381 0.009903 0.019795 0.033677 -0.012219 -0.000834 0.000797 0.010091 0.014106 -0.015573 0.004501 0.011072 1.949580 1.986905 -0.023213 -0.258085 1.675292 0.275220 2.186543 -0.000011 131 H 18.764105 24.269183 9.869112 0.124035 1.090828 0.78198069E+01 0.75979696E+02 1.723004 1.613964 -0.878027 2.465355 0.998971 3.377561 9.265451 0.504640 1.249175 -0.716539 0.014855 -0.029598 -0.000116 0.033117 -0.005789 0.009805 0.005517 -0.009313 -0.025888 -0.017443 0.005653 0.011789 1.766192 1.694369 -0.348338 0.048562 2.172892 0.100166 1.431314 0.000046 132 H 19.798839 0.941146 11.188584 0.109306 1.093186 0.77903762E+01 0.75613628E+02 1.721440 1.606995 -0.953795 2.422808 0.998405 3.423734 9.383580 0.507648 1.243089 -0.717498 0.029209 -0.009638 0.016356 0.034837 -0.009492 0.007756 -0.000885 -0.001709 -0.011960 -0.011737 -0.001901 0.013638 1.784915 2.156016 -0.216908 0.440830 1.580165 -0.022991 1.618564 0.000200 133 H 17.218044 3.752201 10.262261 0.110301 1.127870 0.82068249E+01 0.80798180E+02 1.766703 1.657156 -0.971410 2.414692 0.998363 3.475654 9.632313 0.495789 1.254824 -0.714941 -0.010087 0.036362 0.002251 0.037803 -0.004574 0.006897 -0.000357 -0.012255 -0.021571 -0.012409 0.000778 0.011632 1.823108 1.573340 -0.186130 0.039933 2.427615 0.228470 1.468370 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10.790216 1.691586 3.064406 0.115398 1.037737 0.72160946E+01 0.69044088E+02 1.687284 1.564027 -1.009577 2.403632 0.997358 3.463175 9.573772 0.503575 1.271211 -0.710060 -0.037127 -0.010562 -0.010320 0.039956 0.008918 0.004899 -0.003900 0.007956 -0.024904 -0.013136 -0.000972 0.014108 1.754052 2.325194 0.242038 0.252738 1.501216 -0.060794 1.435746 0.000167 146 H 12.040351 0.364075 4.491590 0.129030 1.050308 0.75811923E+01 0.72698815E+02 1.642380 1.559609 -0.921856 2.444516 0.998846 3.287969 8.803768 0.530873 1.203166 -0.727213 -0.017984 -0.025774 0.010414 0.033109 0.008128 0.002352 -0.011813 0.003908 -0.027285 -0.018114 0.003496 0.014618 1.673011 1.588781 0.165373 0.032764 1.845623 -0.395552 1.584630 0.000074 147 H 14.423862 21.906412 7.033594 0.103430 1.224267 0.96978947E+01 0.98684911E+02 1.814543 1.758121 -1.005362 2.390133 0.997538 3.517571 9.633129 0.503595 1.195230 -0.730015 -0.012641 -0.027349 -0.022263 0.037462 0.001391 0.006906 0.008041 0.006439 -0.034661 -0.016516 0.003764 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1.899914 1.841778 -1.125045 2.328971 0.994888 3.789564 10.837780 0.467071 1.263696 -0.712562 -0.025420 -0.009863 0.019816 0.033707 0.012241 -0.000825 -0.000806 0.010108 0.014133 -0.015601 0.004512 0.011089 1.949409 1.986757 0.023098 -0.258063 1.675200 -0.275105 2.186271 -0.000015 165 H 18.764105 12.881317 23.333112 0.124017 1.090918 0.78206973E+01 0.75990693E+02 1.723107 1.614064 -0.878084 2.465312 0.998970 3.377794 9.266306 0.504619 1.249186 -0.716536 0.014826 0.029607 -0.000104 0.033112 0.005788 0.009808 -0.005521 -0.009324 -0.025928 -0.017454 0.005654 0.011800 1.766295 1.694475 0.348337 0.048573 2.173013 -0.100184 1.431397 0.000047 166 H 19.798839 11.442354 24.652584 0.109271 1.093336 0.77917414E+01 0.75630405E+02 1.721607 1.607143 -0.953826 2.422760 0.998404 3.424097 9.384880 0.507620 1.243099 -0.717495 0.029196 0.009638 0.016366 0.034830 0.009491 0.007759 0.000881 -0.001713 -0.011974 -0.011742 -0.001896 0.013638 1.785093 2.156253 0.216918 0.440897 1.580315 0.022981 1.618709 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0.969144 0.67734183E+01 0.64183459E+02 1.656625 1.550751 -0.958532 2.433719 0.998068 3.435019 9.641327 0.485494 1.331397 -0.697603 0.016998 0.029970 -0.018582 0.039147 0.007881 -0.001108 -0.009804 0.004311 -0.016768 -0.013629 -0.000129 0.013758 1.713014 1.662527 0.296810 -0.117821 1.886330 -0.385379 1.590186 0.000056 275 H 10.544618 16.212478 3.406392 0.121910 1.137755 0.81991273E+01 0.80112132E+02 1.727162 1.620330 -1.021916 2.399527 0.997966 3.340816 9.004634 0.522041 1.200799 -0.728185 -0.042178 -0.000012 0.003272 0.042305 0.002474 -0.005874 -0.009509 0.012389 -0.030222 -0.016614 0.002101 0.014513 1.767929 2.416135 -0.025828 0.126638 1.444138 -0.127424 1.443514 0.000111 276 H 11.869238 14.654634 4.548139 0.112458 1.139413 0.84332346E+01 0.82550221E+02 1.692538 1.612577 -1.011372 2.388943 0.998174 3.361597 8.915856 0.541133 1.156321 -0.738930 -0.020988 -0.026336 0.008543 0.034743 0.006214 0.000868 -0.013328 0.012498 -0.047869 -0.023480 0.005949 0.017531 1.718467 1.618738 0.170503 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1.957666 -0.159568 31.535952 0.38802044E+03 0.89181202E+04 8.765515 6.637733 0.082507 2.008733 0.999627 29.050412 84.150965 0.625851 0.425810 -1.052178 0.016778 0.036873 0.019879 0.045125 -0.006069 -0.001746 -0.012515 0.028255 -0.015238 -0.022157 0.004205 0.017952 10.489167 7.585823 3.861932 -1.617190 15.911571 1.769483 7.970108 -0.000025 297 C 4.595907 -0.009907 1.944202 -0.146156 32.899146 0.41141983E+03 0.96102815E+04 9.105158 6.899762 -0.048884 1.972058 0.998369 29.274425 85.924009 0.604284 0.433925 -1.045599 -0.012973 -0.043317 0.000466 0.045220 -0.012832 0.015177 0.005487 -0.019490 0.026160 -0.027573 0.011162 0.016410 10.851363 8.213961 3.835670 -2.586567 15.716659 0.421872 8.623470 0.000193 298 C 3.043807 20.712642 0.527789 0.261808 21.847175 0.20583412E+03 0.40788213E+04 6.942232 4.878727 0.264316 2.133379 0.999807 23.429148 65.154215 0.712791 0.433638 -1.036761 -0.009456 -0.027089 0.054802 0.061858 -0.069601 -0.054881 0.032652 0.071277 0.094722 -0.093988 -0.018695 0.112682 8.780223 9.020585 4.941424 2.149835 11.445296 0.236204 5.874787 0.000439 299 C 2.908930 19.612987 2.191939 -0.004802 31.134630 0.40488223E+03 0.93585529E+04 8.643660 6.737993 0.079204 2.006244 0.999560 28.313589 80.925562 0.630177 0.420498 -1.060741 -0.039885 -0.031306 -0.094862 0.107563 -0.002518 -0.033270 -0.003244 -0.006629 0.183043 -0.044973 -0.026604 0.071577 10.183777 9.057832 5.576571 0.174900 13.323094 -1.122454 8.170405 -0.003104 300 C 3.623580 20.675492 2.504304 -0.164667 33.262483 0.45929462E+03 0.10885902E+05 8.834966 7.057571 0.437053 2.095640 0.999881 29.915096 84.779247 0.635452 0.406678 -1.076553 0.055465 0.055216 -0.061691 0.099654 0.078278 -0.036278 -0.029208 0.015783 0.310885 -0.130522 0.004960 0.125562 10.146144 8.805537 5.220402 1.905870 12.139776 1.509568 9.493119 0.002062 301 C 15.033831 23.835761 20.221851 0.083634 34.230037 0.41715971E+03 0.97370145E+04 9.882982 7.285677 -0.719848 1.807122 0.996246 26.591073 76.951145 0.549938 0.477165 -1.025376 -0.002292 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0.10307857E+05 9.341513 6.977369 0.075656 1.988104 0.999588 30.362767 88.338170 0.620554 0.418106 -1.059909 -0.018018 0.018042 0.019823 0.032297 0.015617 0.008180 0.004474 -0.045171 -0.067907 -0.027134 -0.012376 0.039510 11.151471 12.078471 -0.857980 -5.315112 11.140172 3.223327 10.235769 0.000464 305 C 11.162640 1.218536 24.200194 -0.078408 31.150142 0.37176515E+03 0.84705754E+04 8.720385 6.528276 -0.033081 1.968712 0.999730 28.704194 83.332282 0.625320 0.429892 -1.047566 0.017296 0.002765 -0.022348 0.028394 0.006470 0.006501 -0.023724 0.035142 0.029703 -0.036606 0.013380 0.023226 10.297512 9.392832 -0.784561 -3.423295 12.917311 4.080299 8.582394 -0.000159 306 C 11.589417 2.451933 24.385997 -0.036232 37.055239 0.41505172E+03 0.95804665E+04 9.629854 6.740941 0.022882 2.016076 0.999356 26.938707 75.063118 0.646326 0.410554 -1.075219 0.010237 -0.030272 -0.022433 0.039044 0.005667 0.000436 -0.001608 0.021005 -0.002438 -0.011780 -0.000560 0.012340 12.371391 10.697133 -2.490306 -4.911141 15.636825 6.115137 10.780216 0.005229 307 C 12.688569 2.870495 23.650862 -0.081360 32.657019 0.42128787E+03 0.98671830E+04 8.996442 6.922354 0.028359 1.981031 0.999693 29.298776 85.202292 0.613101 0.426540 -1.053510 0.002561 -0.034566 -0.016590 0.038427 0.007886 0.017487 -0.001346 -0.026045 -0.036925 -0.028099 0.006248 0.021850 10.579066 10.384255 -1.664663 -4.447912 11.800199 3.949143 9.552743 -0.000988 308 C 13.364971 2.008604 22.808016 -0.266546 34.939002 0.47578648E+03 0.11473134E+05 9.313242 7.295416 0.028042 1.963156 0.999625 31.472418 92.481505 0.605504 0.419488 -1.059257 -0.010344 0.042503 0.024946 0.050357 0.015907 -0.032969 -0.004111 0.026025 -0.017203 -0.031605 -0.012512 0.044117 10.907154 9.747940 -1.783795 -4.181070 12.505586 4.799488 10.467937 0.000398 309 C 10.915028 3.462427 25.284315 0.573264 24.995113 0.26236363E+03 0.54931617E+04 7.891949 5.733218 -0.021345 2.043476 0.999621 22.699506 63.703934 0.622677 0.469813 -1.021937 -0.030878 0.041139 0.035313 0.062393 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0.39256598E+03 0.89380719E+04 9.683520 6.541965 0.069249 2.036715 0.999429 26.499806 73.387724 0.658021 0.408823 -1.076122 -0.025720 -0.018190 -0.027135 0.041578 -0.004315 -0.001792 -0.002892 -0.006364 -0.005909 -0.006394 -0.000347 0.006741 12.821239 13.288991 3.308445 5.491510 12.974390 6.979525 12.200335 -0.000381 413 C 8.465086 14.312849 10.192248 -0.072737 34.563537 0.41784173E+03 0.97480208E+04 9.325717 6.890775 0.048601 1.991641 0.999675 28.858454 83.243197 0.616092 0.426143 -1.055742 -0.033484 -0.010222 -0.016886 0.038870 -0.007437 0.002022 -0.011890 0.028385 -0.018707 -0.021331 0.001172 0.020158 11.307698 11.625336 1.225223 3.611720 11.839475 5.601320 10.458282 0.000317 414 C 7.710173 13.502968 9.354787 -0.249931 34.790757 0.43628199E+03 0.10274115E+05 9.222308 6.938967 0.149756 2.009058 0.999716 30.333950 87.503938 0.628457 0.413860 -1.065000 0.039287 0.015077 0.030790 0.052142 -0.009416 -0.003121 0.019450 -0.041348 -0.047175 -0.023076 -0.014734 0.037810 11.125171 12.518723 2.076901 4.808972 10.121092 5.035096 10.735698 0.000231 415 C 8.686527 16.301639 11.608661 0.553605 28.628896 0.28701267E+03 0.61293765E+04 8.625259 5.973468 0.037848 2.055909 0.999725 23.028384 64.706166 0.615188 0.466212 -1.026627 0.036744 0.037229 0.035342 0.063129 0.008668 -0.045928 -0.073645 -0.014392 0.055158 -0.077186 -0.020103 0.097289 11.235143 11.549968 3.092070 4.693495 11.424619 5.863178 10.730842 -0.001508 416 C 5.449462 10.265922 5.859533 -0.075216 26.700583 0.37371290E+03 0.85332117E+04 8.023393 6.523288 -0.386829 1.882304 0.996788 28.407470 82.784836 0.628211 0.426998 -1.048460 0.056185 0.052424 -0.027115 0.081487 0.020960 -0.036882 -0.006402 0.059173 -0.032889 -0.035005 -0.025938 0.060943 9.637740 8.475366 -2.002519 -3.268126 8.360689 2.524399 12.077165 -0.000032 417 C 7.186767 9.795349 4.317905 0.264650 32.842772 0.37224887E+03 0.83968630E+04 9.089051 6.559479 -0.025345 2.006497 0.999613 25.257497 70.529880 0.626449 0.433448 -1.056304 -0.020863 0.022613 0.035415 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9.963197 0.001403 423 C 9.109277 7.051165 1.728778 0.571947 28.125536 0.27177939E+03 0.57427369E+04 8.550793 5.832873 -0.049007 2.030435 0.999773 22.916280 64.683499 0.617482 0.469440 -1.021775 0.029958 -0.040400 -0.037111 0.062505 -0.009895 0.052595 -0.064607 0.015789 0.076994 -0.075258 -0.020222 0.095479 11.084826 10.004186 -2.672522 -4.599107 12.871085 5.757284 10.379208 -0.007062 424 C 2.872694 2.100242 14.161435 0.108713 25.619499 0.29197910E+03 0.62379059E+04 7.616193 5.733116 0.460291 2.176137 0.999853 25.156225 69.805636 0.679138 0.422144 -1.056535 0.027995 0.040446 0.005466 0.049492 0.015577 -0.000149 0.005886 0.057219 0.038611 -0.039638 0.013365 0.026273 8.991450 10.607399 -1.747654 1.385594 12.082114 -0.512816 4.284836 -0.000867 425 C 3.947689 3.888419 14.454950 -0.021484 29.794750 0.37499548E+03 0.85094415E+04 8.355948 6.452209 0.188681 2.043518 0.999761 27.889647 79.173333 0.648349 0.416315 -1.062611 -0.070710 -0.002965 -0.026400 0.075536 0.018383 0.008145 0.000492 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8.791751 9.031713 -4.949663 -2.151743 11.462325 0.236267 5.881214 -0.001717 434 C 7.156571 19.612987 15.655939 -0.002170 31.108770 0.40446275E+03 0.93467644E+04 8.640982 6.736013 0.070270 2.003613 0.999546 28.295901 80.875279 0.630035 0.420686 -1.060585 0.039918 -0.030760 -0.095838 0.108280 0.002671 0.033789 -0.003345 -0.006350 0.186874 -0.045680 -0.027312 0.072992 10.179638 9.053239 -5.572824 -0.171674 13.316876 -1.127040 8.168800 -0.000881 435 C 6.441920 20.675492 15.968304 -0.163120 33.203097 0.45839132E+03 0.10859300E+05 8.826479 7.052276 0.436886 2.096229 0.999880 29.876582 84.653755 0.635458 0.406868 -1.076412 -0.055346 0.055313 -0.061015 0.099225 -0.077648 0.036192 -0.028952 0.014825 0.309004 -0.129541 0.004740 0.124800 10.134508 8.794782 -5.212018 -1.901716 12.124658 1.505003 9.484085 0.001806 436 C 15.162669 23.835761 6.757851 0.083642 34.228179 0.41717725E+03 0.97374207E+04 9.882109 7.285502 -0.719785 1.807139 0.996246 26.590235 76.945984 0.549988 0.477122 -1.025410 0.002362 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9.340713 6.976868 0.076141 1.988267 0.999589 30.361041 88.329199 0.620605 0.418085 -1.059932 0.018120 0.018092 0.019712 0.032314 -0.015651 -0.008194 0.004489 -0.045148 -0.067714 -0.027105 -0.012389 0.039494 11.150386 12.076616 0.857516 5.314570 11.139011 3.223022 10.235531 0.000458 440 C 19.033861 1.218536 10.736194 -0.078385 31.147923 0.37173615E+03 0.84697036E+04 8.719854 6.527948 -0.032967 1.968762 0.999730 28.702694 83.325418 0.625350 0.429883 -1.047577 -0.017245 0.002778 -0.022413 0.028415 -0.006475 -0.006534 -0.023716 0.035117 0.029854 -0.036606 0.013338 0.023267 10.296794 9.391880 0.784219 3.422987 12.916276 4.080059 8.582226 -0.000163 441 C 18.607083 2.451933 10.921997 -0.036171 37.050871 0.41500537E+03 0.95790599E+04 9.628933 6.740466 0.023052 2.016145 0.999357 26.936830 75.054794 0.646368 0.410542 -1.075235 -0.010203 -0.030246 -0.022465 0.039033 -0.005675 -0.000472 -0.001632 0.021000 -0.002307 -0.011812 -0.000508 0.012320 12.369927 10.695580 2.489462 4.910352 15.634789 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18.723843 20.890965 3.390235 -0.089941 36.174162 0.46150645E+03 0.11041606E+05 9.603869 7.254526 -0.120146 1.922895 0.999498 30.150382 88.178070 0.598660 0.427633 -1.054436 -0.019884 0.006430 0.010540 0.023406 0.007748 0.000609 0.014209 0.040146 -0.077273 -0.033601 -0.000978 0.034578 11.264232 12.302500 -2.254952 -2.893697 11.178641 5.832034 10.311554 -0.000246 451 C 17.916590 21.775146 4.130755 -0.267675 38.512256 0.50030930E+03 0.12197792E+05 9.878806 7.455517 -0.007852 1.940180 0.999788 32.072889 94.279050 0.602997 0.416628 -1.062743 0.028034 -0.026496 -0.032777 0.050619 0.029475 0.012345 0.052094 -0.009220 -0.086383 -0.062687 -0.006484 0.069170 11.644341 13.306506 -2.988693 -4.313207 11.168315 5.629037 10.458202 0.000428 452 C 18.858721 18.956662 1.701850 0.588722 23.102340 0.24776605E+03 0.51266896E+04 7.514832 5.597425 -0.055331 2.035411 0.999585 22.575131 63.501663 0.624230 0.474205 -1.017002 0.036444 -0.038479 -0.032382 0.062108 -0.004998 0.053574 -0.094183 -0.022949 0.151503 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34.630357 0.41877638E+03 0.97752417E+04 9.336442 6.897680 0.049694 1.991532 0.999677 28.894713 83.369692 0.615893 0.426045 -1.055807 0.033405 -0.009944 0.016876 0.038725 0.007316 0.003296 0.010731 0.029408 -0.021579 -0.020396 -0.000871 0.021268 11.322596 11.637642 -1.231779 3.619099 11.855991 -5.612180 10.474153 -0.004449 459 C 12.420827 1.119468 4.109213 -0.250215 34.849151 0.43706644E+03 0.10298125E+05 9.233594 6.945887 0.146680 2.007565 0.999716 30.371620 87.661540 0.627995 0.413942 -1.064853 -0.039227 0.015159 -0.031107 0.052308 0.009725 -0.003042 -0.019991 -0.041744 -0.048317 -0.023740 -0.014794 0.038534 11.140308 12.535982 -2.081077 4.817102 10.134692 -5.043295 10.750251 0.000765 460 C 11.444474 3.918139 1.855339 0.547051 28.725275 0.28808145E+03 0.61573473E+04 8.640156 5.981925 0.042870 2.057313 0.999758 23.073975 64.841667 0.615219 0.465798 -1.026950 -0.036745 0.036506 -0.037074 0.063697 -0.006340 -0.045301 0.071564 -0.012426 0.051033 -0.076759 -0.016851 0.093610 11.257774 11.570416 -3.102806 4.705395 11.448757 -5.879250 10.754148 -0.009797 461 C 14.681538 22.649422 7.604467 -0.075365 26.697343 0.37375807E+03 0.85341223E+04 8.022077 6.523579 -0.386139 1.882582 0.996792 28.401529 82.754941 0.628239 0.426985 -1.048515 -0.056103 0.052605 0.026922 0.081484 -0.021375 -0.036993 0.006802 0.059768 -0.033363 -0.035077 -0.026446 0.061523 9.633790 8.470754 1.999522 -3.263567 8.358726 -2.522352 12.071889 -0.000001 462 C 12.944233 22.178849 9.146095 0.266707 32.768659 0.37146029E+03 0.83741975E+04 9.076320 6.553435 -0.024102 2.007414 0.999611 25.219564 70.391480 0.626640 0.433568 -1.056286 0.020811 0.022536 -0.035312 0.046775 0.016126 -0.033028 -0.026577 -0.001985 0.010110 -0.034600 -0.016889 0.051489 11.397770 11.499905 2.623034 -5.853250 11.340039 -4.707416 11.353366 0.000057 463 C 13.451534 20.873628 9.303624 -0.247178 36.437273 0.47886180E+03 0.11533807E+05 9.534668 7.302381 -0.000152 1.955448 0.999748 31.110877 90.540028 0.608967 0.417590 -1.063410 -0.011632 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0.97589264E+04 9.205406 6.892599 -0.078653 1.945326 0.999569 29.197137 84.390834 0.615666 0.426165 -1.055177 0.021475 0.003410 -0.025162 0.033255 -0.016786 -0.006950 0.011285 0.027165 -0.001096 -0.023895 -0.002674 0.026569 10.854305 9.726226 1.654703 -3.683264 13.405873 -5.014308 9.430815 -0.000071 467 C 11.758517 22.582551 9.793714 -0.238299 36.505730 0.46831465E+03 0.11181278E+05 9.439618 7.153972 0.096471 1.988287 0.999819 30.587533 87.705293 0.625986 0.409815 -1.071845 -0.036610 -0.006909 0.017372 0.041108 -0.020297 -0.014260 -0.015496 -0.046118 -0.076537 -0.041563 -0.003296 0.044859 11.015454 11.722424 1.454390 -4.665177 11.384724 -3.790648 9.939213 -0.000509 468 C 11.021723 19.434665 11.735222 0.576585 28.036874 0.27097048E+03 0.57209832E+04 8.533836 5.824990 -0.038610 2.034044 0.999757 22.865253 64.498593 0.617814 0.469569 -1.021775 -0.029624 -0.039208 0.036846 0.061421 0.010794 0.055323 0.065656 0.015564 0.081858 -0.076812 -0.022271 0.099084 11.056793 9.980556 2.658981 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4.038663 11.866821 -0.001387 775 O 0.183997 17.427300 12.352951 -0.569980 38.607640 0.58291494E+03 0.14309941E+05 9.134152 7.468698 0.273435 2.114963 0.998573 28.610479 76.184722 0.695277 0.358852 -1.138251 -0.031097 0.024802 -0.000045 0.039776 0.028921 0.034852 -0.039960 0.114230 0.070574 -0.095050 0.024089 0.070961 10.708775 13.993527 1.568354 5.811243 7.772256 1.936334 10.360541 0.053314 776 O 18.615136 18.852888 12.001002 -0.568547 41.094583 0.60328490E+03 0.14945182E+05 9.537268 7.625915 0.264071 2.110454 0.998590 28.728083 76.971602 0.683966 0.361487 -1.135604 0.024139 -0.014456 -0.001898 0.028200 -0.011856 -0.080848 -0.009628 -0.091563 0.003805 -0.108381 0.046640 0.061741 11.359805 7.603809 -0.490866 0.616821 17.597410 5.167980 8.878197 0.036772 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 41.946967 The total net atomic charge of the unit cell is -0.000002 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= 636266 The rms potential error without charges in kcal/mol is= 5.84225 The rms potential error with partial charges in kcal/mol is= 0.91633 The RRMSE value at monopole order= 0.15685 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.92311 The RRMSE value at monopole order with cloud penetration is= 0.15801 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.64677 The RRMSE value at dipole order= 0.11071 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.64627 The RRMSE value at dipole order with cloud penetration= 0.11062 ****************************************************** 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.