368 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.573600 0.000000 0.000000 }, { 0.000000 21.789700 0.000000 }, { 0.000000 0.000000 35.132000 }] Eu 4.024567 12.514261 31.125898 1.343719 Eu 2.910490 8.602574 30.889811 1.348166 Eu 4.262233 9.275439 13.559898 1.343817 Eu 5.376310 13.187126 13.323811 1.347275 Eu 12.549033 1.619411 21.572102 1.343802 Eu 13.663110 19.497424 21.808189 1.347266 Eu 12.311367 20.170289 4.006102 1.343805 Eu 11.197290 2.292276 4.242189 1.347260 H 4.551111 12.435382 26.598437 0.118063 H 4.740050 12.365655 24.258646 0.118668 H 4.242842 8.330202 24.395661 0.121887 H 4.014126 8.476193 26.731939 0.119661 H 4.446697 9.437119 22.199911 0.109970 H 7.690150 7.558847 31.270993 0.123759 H 9.975650 7.848650 30.866975 0.121076 H 9.504960 11.877565 31.316665 0.118503 H 7.207859 11.537646 31.724196 0.110916 H 11.901502 9.195253 30.909134 0.110049 H 6.079196 13.115220 17.889214 0.129032 H 5.908488 13.043314 20.221979 0.117643 H 4.519621 9.243191 20.056859 0.117758 H 4.647237 9.293307 17.731120 0.123240 H 5.275377 12.051883 22.245582 0.111066 H 15.885796 13.568446 30.719421 0.130243 H 13.587037 13.293896 30.835356 0.111349 H 13.945027 9.317276 30.213520 0.114104 H 16.295164 9.543889 30.125690 0.114676 H 11.594891 11.945114 30.930213 0.109674 H 3.419134 17.107093 29.282522 0.124738 H 3.178816 19.449486 29.423050 0.113366 H 2.234121 19.087777 33.340268 0.111486 H 2.572223 16.780248 33.234872 0.123881 H 2.013692 21.325579 32.331980 0.121859 H 2.534103 4.033273 32.855446 0.125983 H 2.336878 1.671270 32.700866 0.109730 H 3.480456 1.804187 28.867964 0.109976 H 3.677682 4.159654 28.962821 0.127731 H 3.279915 21.438886 29.848147 0.116349 H 3.735689 9.354318 9.032437 0.118096 H 3.546750 9.424045 6.692646 0.118732 H 4.043958 13.459498 6.829661 0.121912 H 4.272674 13.313507 9.165939 0.119612 H 3.840103 12.352581 4.633911 0.109999 H 0.596650 14.230853 13.704993 0.123712 H 14.884750 13.941050 13.300975 0.121071 H 15.355440 9.912135 13.750665 0.118505 H 1.078941 10.252054 14.158196 0.110900 H 12.958898 12.594447 13.343134 0.110034 H 2.207604 8.674480 0.323214 0.129090 H 2.378312 8.746386 2.655979 0.117632 H 3.767179 12.546509 2.490859 0.117695 H 3.639563 12.496393 0.165120 0.123243 H 3.011423 9.737817 4.679582 0.111053 H 8.974604 8.221254 13.153421 0.130241 H 11.273363 8.495804 13.269356 0.111357 H 10.915373 12.472424 12.647520 0.114093 H 8.565236 12.245811 12.559690 0.114578 H 13.265509 9.844586 13.364213 0.109675 H 4.867666 4.682607 11.716522 0.124723 H 5.107984 2.340214 11.857050 0.113353 H 6.052679 2.701923 15.774268 0.111478 H 5.714577 5.009452 15.668872 0.123868 H 6.273108 0.464121 14.765980 0.121850 H 5.752697 17.756427 15.289446 0.125999 H 5.949922 20.118430 15.134866 0.109791 H 4.806344 19.985513 11.301964 0.110027 H 4.609118 17.630046 11.396821 0.127734 H 5.006885 0.350814 12.282147 0.116365 H 12.022489 1.540532 26.099563 0.118076 H 11.833550 1.470805 28.439354 0.118726 H 12.330758 19.225052 28.302339 0.121892 H 12.559474 19.371043 25.966061 0.119585 H 12.126903 20.331969 30.498089 0.109975 H 8.883450 18.453697 21.427007 0.123716 H 6.597950 18.743500 21.831025 0.121075 H 7.068640 0.982715 21.381335 0.118510 H 9.365741 0.642796 20.973804 0.110903 H 4.672098 20.090103 21.788866 0.110035 H 10.494404 2.220370 34.808786 0.129034 H 10.665112 2.148464 32.476021 0.117651 H 12.053979 20.138041 32.641141 0.117749 H 11.926363 20.188157 34.966880 0.123230 H 11.298223 1.157033 30.452418 0.111066 H 0.687804 2.673596 21.978579 0.130248 H 2.986563 2.399046 21.862644 0.111366 H 2.628573 20.212126 22.484480 0.114095 H 0.278436 20.438739 22.572310 0.114583 H 4.978709 1.050264 21.767787 0.109680 H 13.154466 6.212243 23.415478 0.124740 H 13.394784 8.554636 23.274950 0.113367 H 14.339479 8.192927 19.357732 0.111476 H 14.001377 5.885398 19.463128 0.123867 H 14.559908 10.430729 20.366020 0.121848 H 14.039497 14.928123 19.842554 0.125999 H 14.236722 12.566120 19.997134 0.109788 H 13.093144 12.699037 23.830036 0.110040 H 12.895918 15.054504 23.735179 0.127744 H 13.293685 10.544036 22.849853 0.116374 H 12.837911 20.249168 8.533563 0.118064 H 13.026850 20.318895 10.873354 0.118710 H 12.529642 2.564648 10.736339 0.121886 H 12.300926 2.418657 8.400061 0.119582 H 12.733497 1.457731 12.932089 0.109974 H 15.976950 3.336003 3.861007 0.123723 H 1.688850 3.046200 4.265025 0.121079 H 1.218160 20.806985 3.815335 0.118503 H 15.494659 21.146904 3.407804 0.110902 H 3.614702 1.699597 4.222866 0.110042 H 14.365996 19.569330 17.242786 0.129021 H 14.195288 19.641236 14.910021 0.117628 H 12.806421 1.651659 15.075141 0.117746 H 12.934037 1.601543 17.400880 0.123227 H 13.562177 20.632667 12.886418 0.111051 H 7.598996 19.116104 4.412579 0.130241 H 5.300237 19.390654 4.296644 0.111357 H 5.658227 1.577574 4.918480 0.114096 H 8.008364 1.350961 5.006310 0.114583 H 3.308091 20.739436 4.201787 0.109674 H 11.705934 15.577457 5.849478 0.124723 H 11.465616 13.235064 5.708950 0.113350 H 10.520921 13.596773 1.791732 0.111490 H 10.859023 15.904302 1.897128 0.123872 H 10.300492 11.358971 2.800020 0.121860 H 10.820903 6.861577 2.276554 0.126016 H 10.623678 9.223580 2.431134 0.109802 H 11.767256 9.090663 6.264036 0.110023 H 11.964482 6.735196 6.169179 0.127736 H 11.566715 11.245664 5.283853 0.116361 C 4.138428 10.515709 28.379630 0.597121 C 4.277646 10.476488 26.893546 -0.008836 C 4.486474 11.598657 26.155774 -0.091928 C 4.609118 11.563794 24.754007 -0.151138 C 4.532880 10.341392 24.114605 0.123298 C 4.307479 9.169106 24.834811 -0.162027 C 4.176547 9.264980 26.229551 -0.092930 C 4.668783 10.265128 22.610955 -0.122723 C 5.702976 9.349960 31.429087 0.572071 C 7.207859 9.554783 31.365850 0.006669 C 8.058084 8.434793 31.235861 -0.084959 C 9.422092 8.596037 31.056688 -0.148758 C 9.972335 9.870734 31.155058 0.127493 C 9.140340 10.999441 31.323691 -0.146724 C 7.763074 10.798975 31.502864 -0.108141 C 11.402637 10.001472 30.961832 -0.127071 C 5.396364 11.241306 16.097482 0.589829 C 5.394707 11.158505 17.566000 -0.009990 C 5.767613 12.330791 18.328364 -0.091498 C 5.661542 12.282854 19.712565 -0.154081 C 5.204110 11.149789 20.358994 0.134498 C 4.831204 10.023262 19.614196 -0.145187 C 4.920702 10.053768 18.229995 -0.091270 C 5.059920 11.223874 21.834538 -0.130796 C 1.219817 11.716322 30.491063 0.575715 C 16.311737 11.587762 30.420799 0.001276 C 15.502945 12.703395 30.631591 -0.084285 C 14.137281 12.529077 30.708881 -0.142695 C 13.524058 11.273991 30.606998 0.127506 C 14.341136 10.169253 30.343508 -0.144524 C 15.743263 10.304349 30.273244 -0.114809 C 12.090441 11.138895 30.845896 -0.126975 C 3.409190 15.252790 31.176137 0.546003 C 3.061144 16.743205 31.235861 0.003548 C 3.203677 17.512382 30.111637 -0.102321 C 3.026339 18.909102 30.192441 -0.147426 C 2.630230 19.499603 31.393955 0.121071 C 2.482725 18.689026 32.514666 -0.153009 C 2.684923 17.318454 32.458455 -0.100834 C 2.456208 20.983481 31.562589 -0.129978 C 3.236824 5.776449 30.986424 0.528823 C 3.094291 4.272960 30.930213 -0.000922 C 2.719728 3.584406 32.036871 -0.101706 C 2.616971 2.172433 31.945528 -0.139376 C 2.915296 1.512205 30.768606 0.123425 C 3.289860 2.253055 29.683027 -0.147564 C 3.402560 3.658491 29.721672 -0.101703 C 2.920268 0.023969 30.642130 -0.127001 C 4.148372 11.273991 10.813630 0.596929 C 4.009154 11.313212 9.327546 -0.009214 C 3.800326 10.191043 8.589774 -0.091713 C 3.677682 10.225906 7.188007 -0.151055 C 3.753920 11.448308 6.548605 0.123392 C 3.979321 12.620594 7.268811 -0.161921 C 4.110253 12.524720 8.663551 -0.093101 C 3.618017 11.524572 5.044955 -0.122801 C 2.583824 12.439740 13.863087 0.572150 C 1.078941 12.234917 13.799850 0.006360 C 0.228716 13.354907 13.669861 -0.084988 C 15.438308 13.193663 13.490688 -0.148832 C 14.888065 11.918966 13.589058 0.127483 C 15.720060 10.790259 13.757691 -0.146722 C 0.523726 10.990725 13.936864 -0.108173 C 13.457763 11.788228 13.395832 -0.127169 C 2.890436 10.548394 33.663482 0.590077 C 2.892093 10.631195 0.000000 -0.009178 C 2.519187 9.458909 0.762364 -0.091250 C 2.625258 9.506846 2.146565 -0.154138 C 3.082690 10.639911 2.792994 0.134401 C 3.455596 11.766438 2.048196 -0.145153 C 3.366098 11.735932 0.663995 -0.091539 C 3.226880 10.565826 4.268538 -0.130533 C 7.066983 10.073378 12.925063 0.575845 C 8.548663 10.201938 12.854799 0.001003 C 9.357455 9.086305 13.065591 -0.084295 C 10.723119 9.260623 13.142881 -0.142729 C 11.336342 10.515709 13.040998 0.127490 C 10.519264 11.620447 12.777508 -0.144558 C 9.117137 11.485351 12.707244 -0.114918 C 12.769959 10.650805 13.279896 -0.127052 C 4.877610 6.536910 13.610137 0.546098 C 5.225656 5.046495 13.669861 0.003527 C 5.083123 4.277318 12.545637 -0.102326 C 5.260461 2.880598 12.626441 -0.147462 C 5.656570 2.290097 13.827955 0.121036 C 5.804075 3.100674 14.948666 -0.153035 C 5.601877 4.471246 14.892455 -0.100824 C 5.830592 0.806219 13.996589 -0.129943 C 5.049976 16.013251 13.420424 0.528999 C 5.192509 17.516740 13.364213 -0.001216 C 5.567072 18.205294 14.470871 -0.101648 C 5.669829 19.617267 14.379528 -0.139372 C 5.371504 20.277495 13.202606 0.123489 C 4.996940 19.536645 12.117027 -0.147487 C 4.884240 18.131209 12.155672 -0.101777 C 5.366532 -0.023969 13.076130 -0.127165 C 12.435172 21.410559 24.318370 0.596951 C 12.295954 21.371338 25.804454 -0.009385 C 12.087126 0.703807 26.542226 -0.091717 C 11.964482 0.668944 27.943993 -0.151110 C 12.040720 21.236242 28.583395 0.123361 C 12.266121 20.063956 27.863189 -0.161987 C 12.397053 20.159830 26.468449 -0.093126 C 11.904817 21.159978 30.087045 -0.122866 C 10.870624 20.244810 21.268913 0.572151 C 9.365741 20.449633 21.332150 0.006380 C 8.515516 19.329643 21.462139 -0.084980 C 7.151508 19.490887 21.641312 -0.148817 C 6.601265 20.765584 21.542942 0.127487 C 7.433260 0.104591 21.374309 -0.146700 C 8.810526 21.693825 21.195136 -0.108167 C 5.170963 20.896322 21.736168 -0.127146 C 11.177236 0.346456 1.468518 0.589835 C 11.178893 0.263655 0.000000 -0.010050 C 10.805987 1.435941 34.369636 -0.091473 C 10.912058 1.388004 32.985435 -0.154073 C 11.369490 0.254939 32.339006 0.134493 C 11.742396 20.918112 33.083804 -0.145217 C 11.652898 20.948618 34.468005 -0.091271 C 11.513680 0.329024 30.863462 -0.130790 C 15.353783 0.821472 22.206937 0.575849 C 0.261863 0.692912 22.277201 0.001027 C 1.070655 1.808545 22.066409 -0.084277 C 2.436319 1.634227 21.989119 -0.142699 C 3.049542 0.379141 22.091002 0.127496 C 2.232464 21.064103 22.354492 -0.144542 C 0.830337 21.199199 22.424756 -0.114908 C 4.483159 0.244045 21.852104 -0.127015 C 13.164410 4.357940 21.521863 0.546088 C 13.512456 5.848355 21.462139 0.003541 C 13.369923 6.617532 22.586363 -0.102301 C 13.547261 8.014252 22.505559 -0.147425 C 13.943370 8.604753 21.304045 0.121040 C 14.090875 7.794176 20.183334 -0.153036 C 13.888677 6.423604 20.239545 -0.100827 C 14.117392 10.088631 21.135411 -0.129926 C 13.336776 16.671299 21.711576 0.528991 C 13.479309 15.167810 21.767787 -0.001207 C 13.853872 14.479256 20.661129 -0.101653 C 13.956629 13.067283 20.752472 -0.139369 C 13.658304 12.407055 21.929394 0.123491 C 13.283740 13.147905 23.014973 -0.147462 C 13.171040 14.553341 22.976328 -0.101762 C 13.653332 10.918819 22.055870 -0.127131 C 12.425228 0.379141 6.752370 0.596953 C 12.564446 0.418362 8.238454 -0.009407 C 12.773274 21.085893 8.976226 -0.091734 C 12.895918 21.120756 10.377993 -0.151158 C 12.819680 0.553458 11.017395 0.123354 C 12.594279 1.725744 10.297189 -0.162007 C 12.463347 1.629870 8.902449 -0.093130 C 12.955583 0.629722 12.521045 -0.122911 C 13.989776 1.544890 3.702913 0.572154 C 15.494659 1.340067 3.766150 0.006385 C 16.344884 2.460057 3.896139 -0.084962 C 1.135292 2.298813 4.075312 -0.148798 C 1.685535 1.024116 3.976942 0.127491 C 0.853540 21.685109 3.808309 -0.146706 C 16.049874 0.095875 3.629136 -0.108167 C 3.115837 0.893378 4.170168 -0.127128 C 13.683164 21.443244 19.034518 0.589838 C 13.681507 21.526045 17.566000 -0.010077 C 14.054413 20.353759 16.803636 -0.091503 C 13.948342 20.401696 15.419435 -0.154118 C 13.490910 21.534761 14.773006 0.134481 C 13.118004 0.871588 15.517804 -0.145242 C 13.207502 0.841082 16.902005 -0.091271 C 13.346720 21.460676 13.297462 -0.130845 C 9.506617 20.968228 4.640937 0.575848 C 8.024937 21.096788 4.711201 0.001020 C 7.216145 19.981155 4.500409 -0.084293 C 5.850481 20.155473 4.423119 -0.142719 C 5.237258 21.410559 4.525002 0.127495 C 6.054336 0.725597 4.788492 -0.144539 C 7.456463 0.590501 4.858756 -0.114907 C 3.803641 21.545655 4.286104 -0.127031 C 11.695990 17.431760 3.955863 0.546093 C 11.347944 15.941345 3.896139 0.003534 C 11.490477 15.172168 5.020363 -0.102331 C 11.313139 13.775448 4.939559 -0.147465 C 10.917030 13.184947 3.738045 0.121038 C 10.769525 13.995524 2.617334 -0.153016 C 10.971723 15.366096 2.673545 -0.100816 C 10.743008 11.701069 3.569411 -0.129924 C 11.523624 5.118401 4.145576 0.528989 C 11.381091 6.621890 4.201787 -0.001206 C 11.006528 7.310444 3.095129 -0.101624 C 10.903771 8.722417 3.186472 -0.139341 C 11.202096 9.382645 4.363394 0.123487 C 11.576660 8.641795 5.448973 -0.147492 C 11.689360 7.236359 5.410328 -0.101778 C 11.207068 10.870881 4.489870 -0.127153 O 4.143400 11.670563 28.907664 -0.554350 O 4.009154 9.424045 28.974766 -0.567519 O 5.212397 8.199464 31.423466 -0.516063 O 4.975395 10.428550 31.454734 -0.648840 O 5.504093 12.363476 15.524479 -0.548945 O 5.290293 10.130032 15.473538 -0.543779 O 1.965629 10.716174 30.510034 -0.611781 O 1.700451 12.903860 30.562029 -0.525946 O 3.326322 14.588204 32.238528 -0.546767 O 3.803641 14.766880 30.083532 -0.545542 O 2.993192 6.395277 32.084650 -0.526046 O 3.520233 6.445393 29.927546 -0.537191 O 4.143400 10.119137 11.341664 -0.554513 O 4.277646 12.365655 11.408766 -0.564696 O 3.074403 13.590236 13.857466 -0.516832 O 3.311405 11.361150 13.888734 -0.649042 O 2.782707 9.426224 33.090479 -0.552952 O 2.996507 11.659668 33.039538 -0.543800 O 6.321171 11.073526 12.944034 -0.612719 O 6.586349 8.885840 12.996029 -0.525405 O 4.960478 7.201496 14.672528 -0.547278 O 4.483159 7.022820 12.517532 -0.545958 O 5.293608 15.394423 14.518650 -0.525681 O 4.766567 15.344307 12.361546 -0.535878 O 12.430200 0.775713 23.790336 -0.554382 O 12.564446 20.318895 23.723234 -0.564607 O 11.361203 19.094314 21.274534 -0.516828 O 11.598205 21.323400 21.243266 -0.649044 O 11.069507 1.468626 2.041521 -0.548887 O 11.283307 21.024882 2.092462 -0.543719 O 14.607971 21.611024 22.187966 -0.612710 O 14.873149 2.009010 22.135971 -0.525379 O 13.247278 3.693354 20.459472 -0.547258 O 12.769959 3.872030 22.614468 -0.545894 O 13.580408 17.290127 20.613350 -0.525663 O 13.053367 17.340243 22.770454 -0.535831 O 12.430200 21.013987 6.224336 -0.554410 O 12.295954 1.470805 6.157234 -0.564617 O 13.499197 2.695386 3.708534 -0.516808 O 13.262195 0.466300 3.677266 -0.649039 O 13.790893 20.321074 19.607521 -0.548913 O 13.577093 0.764818 19.658462 -0.543732 O 10.252429 0.178676 4.621966 -0.612714 O 9.987251 19.780690 4.569971 -0.525403 O 11.613122 18.096346 2.893472 -0.547254 O 12.090441 17.917670 5.048468 -0.545942 O 11.279992 4.499573 3.047350 -0.525611 O 11.807033 4.449457 5.204454 -0.535838 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 Eu 4.024567 12.514261 31.125898 1.343719 219.893617 0.54766869E+04 0.21949386E+06 25.572305 21.204580 0.446678 1.832172 0.999137 94.146759 254.932858 0.496397 0.307874 -1.268324 -0.026732 -0.020789 0.000562 0.033868 0.089879 0.039253 0.000192 0.237064 0.004795 -0.150584 -0.006341 0.156926 32.011954 27.763214 -7.809347 -0.517252 42.805377 1.050633 25.467272 0.010562 2 Eu 2.910490 8.602574 30.889811 1.348166 218.579677 0.54760376E+04 0.21933567E+06 25.443340 21.192193 0.458981 1.838096 0.999066 93.793274 253.424602 0.497218 0.307551 -1.269384 0.035924 0.010486 0.002550 0.037510 0.081653 0.035454 0.012584 0.234442 0.032149 -0.148227 0.000419 0.147809 31.717188 26.568678 -4.329053 -0.394117 43.106474 -0.378423 25.476413 -0.001829 3 Eu 4.262233 9.275439 13.559898 1.343817 219.844011 0.54749554E+04 0.21940548E+06 25.567889 21.200662 0.447428 1.832430 0.999137 94.137452 254.890413 0.496466 0.307857 -1.268350 0.026626 0.020547 0.000583 0.033638 0.089693 -0.039244 -0.000143 0.237604 0.006044 -0.150892 -0.005953 0.156844 32.006695 27.758590 -7.808305 0.516883 42.798550 -1.050708 25.462945 0.010569 4 Eu 5.376310 13.187126 13.323811 1.347275 218.635867 0.54787828E+04 0.21947271E+06 25.446622 21.196929 0.459754 1.838100 0.999071 93.820894 253.513360 0.497183 0.307534 -1.269403 -0.035399 -0.010554 0.002133 0.037000 0.082058 -0.035552 -0.012783 0.234971 0.031124 -0.148508 0.000068 0.148440 31.718270 26.580275 -4.331759 0.390270 43.106752 0.381379 25.467783 0.007155 5 Eu 12.549033 1.619411 21.572102 1.343802 219.841280 0.54749212E+04 0.21940369E+06 25.567616 21.200561 0.447466 1.832437 0.999137 94.137693 254.890536 0.496469 0.307856 -1.268352 0.026605 -0.020540 -0.000594 0.033616 -0.089699 0.039248 -0.000137 0.237628 0.006026 -0.150903 -0.005958 0.156860 32.005961 27.757848 7.807901 -0.516941 42.797160 -1.050547 25.462874 0.010574 6 Eu 13.663110 19.497424 21.808189 1.347266 218.632381 0.54787132E+04 0.21946917E+06 25.446299 21.196760 0.459801 1.838112 0.999071 93.820868 253.512598 0.497187 0.307533 -1.269405 -0.035380 0.010549 -0.002126 0.036980 -0.082056 0.035572 -0.012788 0.234990 0.031137 -0.148516 0.000062 0.148455 31.717579 26.579658 4.331403 -0.390259 43.105240 0.381410 25.467840 0.007152 7 Eu 12.311367 20.170289 4.006102 1.343805 219.842709 0.54749462E+04 0.21940499E+06 25.567754 21.200625 0.447453 1.832434 0.999137 94.137682 254.890834 0.496467 0.307857 -1.268351 -0.026610 0.020539 -0.000593 0.033620 -0.089698 -0.039254 0.000139 0.237620 0.006027 -0.150899 -0.005960 0.156859 32.006333 27.758176 7.808034 0.516876 42.797759 1.050903 25.463063 0.010566 8 Eu 11.197290 2.292276 4.242189 1.347260 218.632371 0.54787247E+04 0.21946972E+06 25.446286 21.196778 0.459808 1.838112 0.999071 93.821042 253.513057 0.497187 0.307533 -1.269405 0.035376 -0.010552 -0.002126 0.036978 -0.082056 -0.035563 0.012786 0.234998 0.031133 -0.148519 0.000065 0.148454 31.717444 26.579552 4.331446 0.390382 43.105011 -0.381799 25.467770 0.007150 9 H 4.551111 12.435382 26.598437 0.118063 1.230055 0.90740992E+01 0.90286929E+02 1.780971 1.674146 -1.017041 2.396004 0.998065 3.309165 8.792078 0.531460 1.158282 -0.740072 0.001597 0.037778 0.018398 0.042050 0.003110 -0.000830 0.001329 -0.033397 -0.013141 -0.014881 -0.004360 0.019242 1.829185 1.400056 0.048472 -0.018808 2.122253 0.402018 1.965246 0.000310 10 H 4.740050 12.365655 24.258646 0.118668 1.192017 0.85789281E+01 0.83915325E+02 1.721058 1.609582 -0.895825 2.451385 0.998735 3.239883 8.450503 0.552934 1.132463 -0.746521 0.003659 0.033060 -0.016312 0.037047 0.002923 -0.001503 -0.000114 -0.034801 0.013500 -0.019985 0.004585 0.015399 1.783654 1.360820 0.097304 -0.130442 1.933784 -0.383788 2.056359 -0.000151 11 H 4.242842 8.330202 24.395661 0.121887 1.198654 0.86676647E+01 0.84797152E+02 1.715065 1.610671 -0.879700 2.461613 0.998945 3.187882 8.250363 0.557807 1.122387 -0.749996 -0.002635 -0.034830 -0.013889 0.037590 0.004881 -0.002925 0.000264 -0.034991 0.021348 -0.022017 0.007409 0.014608 1.754359 1.358611 0.067264 0.003672 2.104608 0.327524 1.799859 -0.000026 12 H 4.014126 8.476193 26.731939 0.119661 1.215637 0.88671483E+01 0.88079985E+02 1.793158 1.673718 -1.017447 2.396021 0.998152 3.347780 9.006785 0.520476 1.184709 -0.732906 -0.005767 -0.036385 0.020752 0.042282 0.003991 -0.001051 -0.002674 -0.032398 -0.012242 -0.014693 -0.004365 0.019058 1.868322 1.423605 0.139706 -0.120072 2.104974 -0.457436 2.076387 -0.000143 13 H 4.446697 9.437119 22.199911 0.109970 1.213389 0.92626140E+01 0.92887759E+02 1.779515 1.699730 -0.988868 2.404669 0.997719 3.414845 9.189060 0.522184 1.169654 -0.736279 -0.008208 -0.027351 -0.019283 0.034457 0.005714 -0.000074 0.001992 -0.015296 0.006053 -0.010595 0.001558 0.009036 1.828512 1.431409 0.168052 0.008554 1.952675 0.205217 2.101454 -0.000140 14 H 7.690150 7.558847 31.270993 0.123759 1.212601 0.88480251E+01 0.87263346E+02 1.747792 1.640522 -0.989104 2.412392 0.998230 3.242647 8.506933 0.544467 1.140641 -0.744796 -0.014363 -0.041045 0.004371 0.043704 -0.000249 -0.002698 -0.001030 -0.023045 -0.043045 -0.015063 -0.003667 0.018730 1.804411 1.826255 0.364799 -0.022121 2.217099 -0.042479 1.369879 0.000072 15 H 9.975650 7.848650 30.866975 0.121076 1.172206 0.84126025E+01 0.81548550E+02 1.676514 1.575457 -0.861376 2.469644 0.999084 3.159200 8.092827 0.571092 1.106405 -0.753991 0.017815 -0.030965 -0.010788 0.037318 -0.000034 -0.005718 0.005914 -0.008165 -0.055611 -0.020815 0.006274 0.014542 1.721207 1.863489 -0.343979 -0.109604 1.947490 0.120520 1.352641 -0.000088 16 H 9.504960 11.877565 31.316665 0.118503 1.178229 0.85517740E+01 0.83530499E+02 1.702608 1.603656 -0.876898 2.460370 0.998860 3.230507 8.402632 0.556058 1.127710 -0.747780 0.011226 0.036475 -0.003489 0.038322 -0.001018 -0.004760 0.000883 -0.011421 -0.057807 -0.020221 0.004734 0.015486 1.749339 1.907727 0.346215 -0.048095 1.996089 0.004792 1.344201 -0.000087 17 H 7.207859 11.537646 31.724196 0.110916 1.170111 0.85000042E+01 0.83333324E+02 1.724784 1.619974 -0.951183 2.416862 0.998678 3.334238 8.838151 0.539608 1.157785 -0.739004 -0.018912 0.029184 0.013650 0.037359 -0.003397 -0.005542 0.006623 -0.018864 -0.036832 -0.015626 -0.002434 0.018060 1.791165 2.082952 -0.418924 -0.135482 1.871921 0.161234 1.418622 -0.000105 18 H 11.901502 9.195253 30.909134 0.110049 1.219636 0.93226453E+01 0.93652264E+02 1.787928 1.706248 -1.024307 2.389371 0.997357 3.421639 9.219001 0.520655 1.171053 -0.735969 0.020994 -0.027427 -0.000247 0.034541 -0.003400 -0.000560 -0.000856 -0.004580 -0.030793 -0.010347 0.001103 0.009244 1.846368 2.203359 -0.194450 -0.100723 1.937560 0.007695 1.398184 -0.000096 19 H 6.079196 13.115220 17.889214 0.129032 1.219788 0.89060610E+01 0.88232216E+02 1.779172 1.665638 -0.956820 2.432917 0.998421 3.238761 8.596088 0.529246 1.168173 -0.738247 0.013008 0.038391 -0.017957 0.044334 0.010880 -0.003179 -0.001030 -0.026613 -0.010299 -0.016034 -0.003058 0.019091 1.841734 1.514617 0.277946 -0.150035 2.074037 -0.399271 1.936548 0.000073 20 H 5.908488 13.043314 20.221979 0.117643 1.166457 0.84000981E+01 0.81463236E+02 1.674876 1.577008 -0.877483 2.460923 0.998964 3.179974 8.169496 0.568871 1.110235 -0.752728 0.010982 0.031207 0.015870 0.036692 0.011202 -0.000811 0.000579 -0.024903 0.017949 -0.019776 0.006011 0.013765 1.715719 1.402052 0.223354 0.091103 1.925763 0.316488 1.819342 -0.000152 21 H 4.519621 9.243191 20.056859 0.117758 1.176783 0.84780392E+01 0.82646130E+02 1.703676 1.598361 -0.887147 2.456587 0.998738 3.219603 8.370903 0.556024 1.130019 -0.747263 -0.011088 -0.031871 0.014206 0.036613 0.011153 -0.001042 0.001009 -0.026237 0.013306 -0.019510 0.004476 0.015034 1.757969 1.421331 0.225297 -0.168634 1.890042 -0.334187 1.962535 -0.000147 22 H 4.647237 9.293307 17.731120 0.123240 1.190641 0.86760033E+01 0.85580852E+02 1.759638 1.649312 -0.944418 2.433970 0.998547 3.288781 8.772839 0.528120 1.175755 -0.735431 -0.010398 -0.035244 -0.020126 0.041897 0.009888 0.000989 0.002312 -0.025001 -0.010236 -0.014235 -0.003704 0.017939 1.820018 1.444944 0.198384 0.111586 1.995049 0.424169 2.020060 0.000131 23 H 5.275377 12.051883 22.245582 0.111066 1.205395 0.91803313E+01 0.91928681E+02 1.775638 1.694217 -1.037277 2.382663 0.997381 3.428717 9.243043 0.521678 1.172495 -0.735263 0.006482 0.027260 0.018749 0.033714 0.005228 -0.000313 0.002805 -0.014496 0.006316 -0.010103 0.001231 0.008872 1.828656 1.431568 0.169886 -0.035091 1.930234 0.206725 2.124167 -0.000213 24 H 15.885796 13.568446 30.719421 0.130243 1.189690 0.86075004E+01 0.84536379E+02 1.745642 1.633532 -0.956236 2.432739 0.998464 3.221633 8.508888 0.536451 1.162544 -0.739262 0.015403 0.040204 0.005055 0.043350 0.000431 -0.000024 0.003948 -0.023822 -0.042380 -0.014592 -0.004854 0.019446 1.808754 1.839691 0.391521 0.034822 2.223261 0.067867 1.363310 0.000269 25 H 13.587037 13.293896 30.835356 0.111349 1.209631 0.87886446E+01 0.86101653E+02 1.708300 1.606840 -0.866120 2.460179 0.998923 3.226524 8.300208 0.567495 1.101678 -0.755050 -0.017714 0.032745 0.003469 0.037391 -0.000123 -0.001424 0.002711 -0.006606 -0.060947 -0.020604 0.006919 0.013685 1.752361 1.901833 -0.348614 -0.076537 1.995399 0.078921 1.359852 -0.000074 26 H 13.945027 9.317276 30.213520 0.114104 1.183637 0.86254815E+01 0.84441217E+02 1.708010 1.610469 -0.861923 2.464044 0.998913 3.252191 8.471821 0.554858 1.127594 -0.747713 -0.013727 -0.034212 -0.007336 0.037586 -0.000490 -0.000996 0.007637 -0.008459 -0.050795 -0.018816 0.004219 0.014597 1.755176 1.922839 0.356329 -0.001483 1.975125 0.110958 1.367562 -0.000087 27 H 16.295164 9.543889 30.125690 0.114676 1.163394 0.84505715E+01 0.82720524E+02 1.718653 1.616401 -0.959117 2.416873 0.998602 3.308204 8.759779 0.539679 1.159427 -0.738808 0.019741 -0.032648 -0.007106 0.038808 -0.003992 -0.002618 0.005248 -0.017986 -0.046893 -0.016716 -0.001883 0.018599 1.779591 2.046180 -0.427218 -0.078809 1.903643 0.118537 1.388949 -0.000029 28 H 11.594891 11.945114 30.930213 0.109674 1.213837 0.92507398E+01 0.92753126E+02 1.780819 1.698207 -1.011492 2.394058 0.997453 3.425904 9.222654 0.522538 1.169059 -0.736260 -0.021171 0.027676 0.002626 0.034944 -0.003073 -0.001282 0.000070 -0.004969 -0.034130 -0.011491 0.001833 0.009658 1.839537 2.197797 -0.188097 -0.111172 1.922152 0.031987 1.398663 -0.000110 29 H 3.419134 17.107093 29.282522 0.124738 1.260933 0.92879747E+01 0.92880749E+02 1.807636 1.692617 -1.024809 2.396370 0.997896 3.294532 8.752420 0.529509 1.156719 -0.740912 0.006841 -0.017529 -0.037660 0.042099 0.001254 -0.005907 -0.000327 -0.012403 0.053775 -0.016290 -0.002671 0.018961 1.855846 1.455087 -0.124097 -0.183872 1.935981 0.362423 2.176469 0.000484 30 H 3.178816 19.449486 29.423050 0.113366 1.196875 0.86462892E+01 0.84738686E+02 1.724556 1.614535 -0.880720 2.454356 0.998755 3.265228 8.524536 0.552787 1.130567 -0.746844 0.008026 0.018822 -0.031906 0.037904 -0.001991 -0.008612 -0.001364 -0.020879 0.038383 -0.019380 0.004206 0.015173 1.784869 1.353053 0.057222 -0.094959 2.092101 -0.379600 1.909452 -0.000008 31 H 2.234121 19.087777 33.340268 0.111486 1.223204 0.89225806E+01 0.87998654E+02 1.740367 1.634348 -0.885957 2.450412 0.998814 3.269048 8.517633 0.553211 1.122612 -0.749338 -0.008353 0.012357 0.033252 0.036444 -0.003863 -0.007108 -0.002009 -0.025612 0.035376 -0.020914 0.007341 0.013574 1.783557 1.434492 -0.124392 -0.221257 1.798620 0.314523 2.117559 -0.000005 32 H 2.572223 16.780248 33.234872 0.123881 1.279813 0.93815163E+01 0.94020367E+02 1.823608 1.699068 -1.028525 2.393515 0.997796 3.304758 8.779636 0.529636 1.153931 -0.741605 -0.007201 -0.023074 0.034837 0.042401 0.000670 -0.008112 -0.003431 -0.013915 0.051169 -0.017397 -0.002148 0.019544 1.888601 1.440092 0.027403 -0.101107 2.114144 -0.465040 2.111568 0.000475 33 H 2.013692 21.325579 32.331980 0.121859 1.195980 0.90600380E+01 0.90390728E+02 1.770040 1.689673 -0.961921 2.425504 0.998030 3.331525 8.953285 0.519524 1.181698 -0.734109 -0.019811 0.016354 0.026186 0.036683 -0.003031 -0.011607 0.001166 -0.005824 0.005719 -0.013129 0.001348 0.011780 1.808614 1.568690 -0.113314 -0.305321 1.969795 0.188857 1.887357 -0.000017 34 H 2.534103 4.033273 32.855446 0.125983 1.288653 0.95252465E+01 0.95938760E+02 1.841472 1.720130 -1.043220 2.388291 0.997650 3.318842 8.873614 0.522048 1.164871 -0.738975 -0.006901 0.018487 0.037731 0.042580 0.001804 -0.009505 0.000962 -0.009548 0.053365 -0.016635 -0.003810 0.020445 1.890479 1.473956 -0.052222 -0.185728 1.982958 0.399208 2.214523 -0.000654 35 H 2.336878 1.671270 32.700866 0.109730 1.192933 0.86362136E+01 0.84683670E+02 1.724135 1.616673 -0.911634 2.438493 0.998613 3.285150 8.601435 0.550399 1.134886 -0.745529 -0.011803 -0.017656 0.030661 0.037298 0.002633 -0.009780 0.000458 -0.020817 0.034326 -0.019536 0.004963 0.014573 1.779835 1.423012 0.175971 -0.215770 1.995419 -0.355851 1.921075 0.000001 36 H 3.480456 1.804187 28.867964 0.109976 1.220789 0.89187462E+01 0.87834080E+02 1.730670 1.628560 -0.876479 2.454837 0.998864 3.247325 8.418154 0.557715 1.115154 -0.751591 0.006662 -0.014413 -0.032555 0.036221 0.002445 -0.008159 0.000483 -0.025563 0.033841 -0.020737 0.007360 0.013377 1.769343 1.391510 -0.047591 -0.155473 1.821137 0.325378 2.095384 -0.000022 37 H 3.677682 4.159654 28.962821 0.127731 1.287692 0.94057444E+01 0.94405409E+02 1.837507 1.706469 -1.072731 2.376277 0.997567 3.306083 8.814591 0.525614 1.161008 -0.739834 0.013673 0.020882 -0.035407 0.043320 0.003457 -0.010531 -0.001465 -0.008713 0.052562 -0.017045 -0.003979 0.021024 1.906292 1.509962 0.189853 -0.233395 2.083577 -0.431131 2.125337 -0.000621 38 H 3.279915 21.438886 29.848147 0.116349 1.171016 0.88550601E+01 0.87976167E+02 1.748365 1.669397 -1.029000 2.390154 0.997415 3.400031 9.163933 0.522364 1.180209 -0.733218 0.012667 -0.016908 -0.028637 0.035587 -0.002017 -0.007235 0.001533 -0.007349 0.019434 -0.010222 0.000074 0.010148 1.797068 1.442266 -0.071850 -0.216284 2.093631 0.205883 1.855307 -0.000027 39 H 3.735689 9.354318 9.032437 0.118096 1.229463 0.90684511E+01 0.90215061E+02 1.780283 1.673534 -1.016328 2.396369 0.998072 3.308219 8.788284 0.531610 1.158157 -0.740106 -0.001600 -0.037793 0.018396 0.042063 0.003112 0.000823 -0.001334 -0.033391 -0.013157 -0.014875 -0.004367 0.019242 1.828461 1.399588 0.048444 0.018788 2.121384 -0.401818 1.964412 0.000348 40 H 3.546750 9.424045 6.692646 0.118732 1.191513 0.85743614E+01 0.83858579E+02 1.720511 1.609107 -0.895556 2.451573 0.998738 3.239042 8.447401 0.553046 1.132399 -0.746540 -0.003660 -0.033068 -0.016325 0.037059 0.002922 0.001501 0.000121 -0.034788 0.013474 -0.019974 0.004576 0.015398 1.783055 1.360442 0.097258 0.130371 1.933148 0.383596 2.055576 -0.000105 41 H 4.043958 13.459498 6.829661 0.121912 1.198332 0.86646485E+01 0.84759448E+02 1.714693 1.610340 -0.879398 2.461783 0.998948 3.187391 8.248432 0.557896 1.122316 -0.750015 0.002634 0.034831 -0.013906 0.037597 0.004878 0.002923 -0.000276 -0.034982 0.021342 -0.022011 0.007408 0.014604 1.753974 1.358356 0.067245 -0.003673 2.104139 -0.327417 1.799426 -0.000025 42 H 4.272674 13.313507 9.165939 0.119612 1.214882 0.88601487E+01 0.87989763E+02 1.792175 1.672878 -1.015824 2.396800 0.998163 3.346483 9.001128 0.520711 1.184455 -0.732973 0.005769 0.036386 0.020747 0.042280 0.003996 0.001061 0.002694 -0.032412 -0.012032 -0.014737 -0.004301 0.019038 1.867241 1.422944 0.139585 0.119955 2.103736 0.457019 2.075044 0.000177 43 H 3.840103 12.352581 4.633911 0.109999 1.213297 0.92617111E+01 0.92876276E+02 1.779413 1.699638 -0.988918 2.404659 0.997719 3.414665 9.188402 0.522204 1.169641 -0.736282 0.008206 0.027349 -0.019296 0.034462 0.005717 0.000074 -0.001991 -0.015303 0.006046 -0.010599 0.001557 0.009041 1.828404 1.431337 0.168041 -0.008551 1.952569 -0.205189 2.101306 -0.000136 44 H 0.596650 14.230853 13.704993 0.123712 1.212825 0.88500442E+01 0.87287979E+02 1.747968 1.640677 -0.989181 2.412317 0.998228 3.243052 8.508143 0.544459 1.140596 -0.744805 0.014359 0.041041 0.004387 0.043701 -0.000254 0.002710 0.001032 -0.023027 -0.043076 -0.015078 -0.003648 0.018726 1.804604 1.826472 0.364840 0.022126 2.217335 0.042484 1.370006 0.000060 45 H 14.884750 13.941050 13.300975 0.121071 1.172293 0.84134424E+01 0.81559178E+02 1.676633 1.575564 -0.861456 2.469598 0.999083 3.159366 8.093522 0.571054 1.106445 -0.753981 -0.017818 0.030960 -0.010786 0.037314 -0.000031 0.005721 -0.005914 -0.008163 -0.055616 -0.020818 0.006277 0.014541 1.721337 1.863645 -0.343999 0.109615 1.947635 -0.120529 1.352733 -0.000103 46 H 15.355440 9.912135 13.750665 0.118505 1.178205 0.85515566E+01 0.83527935E+02 1.702593 1.603641 -0.876849 2.460396 0.998860 3.230488 8.402590 0.556056 1.127718 -0.747778 -0.011231 -0.036473 -0.003490 0.038323 -0.001017 0.004762 -0.000884 -0.011422 -0.057800 -0.020219 0.004734 0.015485 1.749324 1.907710 0.346202 0.048096 1.996066 -0.004793 1.344196 -0.000092 47 H 1.078941 10.252054 14.158196 0.110900 1.169948 0.84985035E+01 0.83314680E+02 1.724613 1.619823 -0.950759 2.417071 0.998679 3.333995 8.837210 0.539638 1.157775 -0.739007 0.018916 -0.029178 0.013651 0.037356 -0.003391 0.005539 -0.006624 -0.018822 -0.036871 -0.015632 -0.002413 0.018045 1.790985 2.082718 -0.418853 0.135462 1.871730 -0.161209 1.418508 -0.000121 48 H 12.958898 12.594447 13.343134 0.110034 1.219739 0.93237031E+01 0.93665974E+02 1.788055 1.706364 -1.024377 2.389320 0.997356 3.421891 9.219969 0.520627 1.171079 -0.735962 -0.020991 0.027421 -0.000246 0.034534 -0.003395 0.000563 0.000856 -0.004571 -0.030801 -0.010350 0.001111 0.009239 1.846515 2.203577 -0.194442 0.100741 1.937688 -0.007692 1.398279 -0.000109 49 H 2.207604 8.674480 0.323214 0.129090 1.221453 0.89214625E+01 0.88428374E+02 1.781209 1.667401 -0.959324 2.431724 0.998404 3.241028 8.605938 0.528780 1.168625 -0.738130 -0.013001 -0.038385 -0.017955 0.044326 0.010875 0.003188 0.000970 -0.026577 -0.010613 -0.015983 -0.003132 0.019116 1.843927 1.516171 0.278457 0.150311 2.076615 0.400025 1.938996 -0.000094 50 H 2.378312 8.746386 2.655979 0.117632 1.166559 0.84010699E+01 0.81474971E+02 1.674964 1.577092 -0.877677 2.460821 0.998962 3.180141 8.170026 0.568861 1.110224 -0.752731 -0.010990 -0.031213 0.015848 0.036690 0.011205 0.000810 -0.000566 -0.024911 0.017927 -0.019777 0.006004 0.013773 1.715808 1.402112 0.223360 -0.091116 1.925830 -0.316527 1.819482 -0.000136 51 H 3.767179 12.546509 2.490859 0.117695 1.177145 0.84812032E+01 0.82684696E+02 1.704015 1.598649 -0.887260 2.456480 0.998736 3.220169 8.372769 0.555979 1.130004 -0.747266 0.011084 0.031874 0.014186 0.036607 0.011157 0.001038 -0.001012 -0.026247 0.013324 -0.019519 0.004481 0.015038 1.758345 1.421583 0.225374 0.168699 1.890460 0.334328 1.962991 -0.000173 52 H 3.639563 12.496393 0.165120 0.123243 1.191017 0.86795341E+01 0.85624844E+02 1.760019 1.649654 -0.945396 2.433487 0.998541 3.289409 8.775136 0.528059 1.175765 -0.735426 0.010401 0.035226 -0.020123 0.041881 0.009883 -0.000984 -0.002311 -0.025014 -0.010284 -0.014230 -0.003719 0.017948 1.820415 1.445222 0.198448 -0.111606 1.995511 -0.424267 2.020513 0.000118 53 H 3.011423 9.737817 4.679582 0.111053 1.205349 0.91797687E+01 0.91921022E+02 1.775555 1.694137 -1.037107 2.382753 0.997382 3.428522 9.242213 0.521707 1.172456 -0.735274 -0.006486 -0.027272 0.018737 0.033718 0.005223 0.000310 -0.002809 -0.014489 0.006286 -0.010092 0.001218 0.008874 1.828561 1.431500 0.169880 0.035069 1.930162 -0.206748 2.124021 -0.000202 54 H 8.974604 8.221254 13.153421 0.130241 1.189478 0.86055600E+01 0.84512334E+02 1.745427 1.633344 -0.955844 2.432938 0.998468 3.221322 8.507742 0.536485 1.162538 -0.739265 -0.015403 -0.040211 0.005051 0.043356 0.000439 0.000028 -0.003947 -0.023802 -0.042408 -0.014601 -0.004840 0.019441 1.808525 1.839441 0.391445 -0.034816 2.222959 -0.067855 1.363174 0.000270 55 H 11.273363 8.495804 13.269356 0.111357 1.209549 0.87878999E+01 0.86092606E+02 1.708229 1.606778 -0.866056 2.460215 0.998924 3.226426 8.299894 0.567502 1.101686 -0.755048 0.017717 -0.032744 0.003466 0.037391 -0.000122 0.001423 -0.002711 -0.006601 -0.060948 -0.020604 0.006922 0.013683 1.752288 1.901740 -0.348583 0.076531 1.995314 -0.078916 1.359809 -0.000073 56 H 10.915373 12.472424 12.647520 0.114093 1.183792 0.86269498E+01 0.84459774E+02 1.708205 1.610642 -0.862038 2.463978 0.998912 3.252465 8.472937 0.554806 1.127644 -0.747699 0.013736 0.034205 -0.007338 0.037583 -0.000489 0.000998 -0.007639 -0.008453 -0.050796 -0.018817 0.004222 0.014595 1.755390 1.923119 0.356389 0.001488 1.975345 -0.110973 1.367705 -0.000085 57 H 8.565236 12.245811 12.559690 0.114578 1.163906 0.84551798E+01 0.82776035E+02 1.719035 1.616741 -0.959662 2.416512 0.998597 3.309167 8.762576 0.539679 1.159282 -0.738839 -0.019725 0.032633 -0.007117 0.038789 -0.003982 0.002614 -0.005252 -0.017982 -0.046931 -0.016729 -0.001871 0.018600 1.780005 2.046722 -0.427332 0.078834 1.904062 -0.118574 1.389230 -0.000052 58 H 13.265509 9.844586 13.364213 0.109675 1.213819 0.92505874E+01 0.92751335E+02 1.780809 1.698199 -1.011473 2.394064 0.997453 3.425918 9.222717 0.522536 1.169066 -0.736258 0.021170 -0.027673 0.002628 0.034941 -0.003070 0.001285 -0.000070 -0.004961 -0.034134 -0.011492 0.001838 0.009654 1.839532 2.197795 -0.188081 0.111172 1.922137 -0.031985 1.398666 -0.000121 59 H 4.867666 4.682607 11.716522 0.124723 1.261210 0.92905572E+01 0.92913579E+02 1.807937 1.692880 -1.025045 2.396242 0.997893 3.294938 8.753997 0.529452 1.156756 -0.740902 -0.006840 0.017528 -0.037656 0.042095 0.001256 0.005906 0.000334 -0.012399 0.053782 -0.016289 -0.002674 0.018963 1.856162 1.455297 -0.124128 0.183919 1.936315 -0.362508 2.176875 0.000423 60 H 5.107984 2.340214 11.857050 0.113353 1.196958 0.86470496E+01 0.84747999E+02 1.724628 1.614600 -0.880774 2.454319 0.998755 3.265384 8.525036 0.552779 1.130559 -0.746845 -0.008026 -0.018818 -0.031904 0.037900 -0.001992 0.008613 0.001361 -0.020884 0.038382 -0.019382 0.004209 0.015173 1.784942 1.353104 0.057224 0.094965 2.092183 0.379625 1.909540 -0.000060 61 H 6.052679 2.701923 15.774268 0.111478 1.223273 0.89232317E+01 0.88006866E+02 1.740446 1.634418 -0.886009 2.450380 0.998814 3.269167 8.518088 0.553193 1.122626 -0.749334 0.008351 -0.012353 0.033252 0.036442 -0.003862 0.007108 0.002012 -0.025614 0.035378 -0.020915 0.007340 0.013575 1.783639 1.434550 -0.124402 0.221273 1.798701 -0.314550 2.117665 -0.000043 62 H 5.714577 5.009452 15.668872 0.123868 1.280123 0.93843807E+01 0.94056954E+02 1.823951 1.699365 -1.028792 2.393371 0.997793 3.305196 8.781382 0.529568 1.153982 -0.741591 0.007199 0.023068 0.034835 0.042396 0.000669 0.008114 0.003424 -0.013900 0.051190 -0.017393 -0.002156 0.019549 1.888968 1.440324 0.027408 0.101139 2.114571 0.465171 2.112007 0.000431 63 H 6.273108 0.464121 14.765980 0.121850 1.195946 0.90596840E+01 0.90386078E+02 1.769989 1.689628 -0.961799 2.425559 0.998030 3.331458 8.952973 0.519538 1.181681 -0.734113 0.019811 -0.016347 0.026188 0.036681 -0.003030 0.011605 -0.001169 -0.005826 0.005710 -0.013127 0.001349 0.011778 1.808556 1.568651 -0.113319 0.305314 1.969702 -0.188860 1.887314 -0.000065 64 H 5.752697 17.756427 15.289446 0.125999 1.287611 0.95153505E+01 0.95809805E+02 1.840123 1.718959 -1.042494 2.388666 0.997657 3.317437 8.867178 0.522376 1.164494 -0.739069 0.006899 -0.018489 0.037749 0.042596 0.001815 0.009504 -0.000983 -0.009582 0.053339 -0.016652 -0.003785 0.020436 1.889053 1.473024 -0.052177 0.185519 1.981366 -0.398778 2.212769 0.000609 65 H 5.949922 20.118430 15.134866 0.109791 1.192589 0.86331194E+01 0.84645590E+02 1.723807 1.616388 -0.911434 2.438638 0.998616 3.284549 8.599416 0.550446 1.134893 -0.745530 0.011804 0.017673 0.030660 0.037305 0.002633 0.009777 -0.000453 -0.020812 0.034314 -0.019530 0.004962 0.014568 1.779475 1.422773 0.175908 0.215712 1.994939 0.355731 1.920714 -0.000046 66 H 4.806344 19.985513 11.301964 0.110027 1.220350 0.89146989E+01 0.87783701E+02 1.730223 1.628166 -0.876135 2.455048 0.998867 3.246641 8.415702 0.557798 1.115121 -0.751601 -0.006660 0.014434 -0.032556 0.036230 0.002442 0.008155 -0.000494 -0.025561 0.033826 -0.020733 0.007362 0.013370 1.768868 1.391199 -0.047573 0.155419 1.820595 -0.325230 2.094810 -0.000034 67 H 4.609118 17.630046 11.396821 0.127734 1.286715 0.93967220E+01 0.94289072E+02 1.836341 1.705468 -1.071649 2.376825 0.997576 3.304743 8.808852 0.525871 1.160759 -0.739898 -0.013678 -0.020885 -0.035417 0.043332 0.003471 0.010533 0.001474 -0.008789 0.052487 -0.017073 -0.003931 0.021004 1.905034 1.509122 0.189665 0.233170 2.082080 0.430724 2.123900 0.000592 68 H 5.006885 0.350814 12.282147 0.116365 1.170917 0.88541245E+01 0.87964083E+02 1.748222 1.669274 -1.028977 2.390165 0.997415 3.399887 9.163241 0.522403 1.180160 -0.733229 -0.012663 0.016915 -0.028633 0.035585 -0.002015 0.007239 -0.001530 -0.007364 0.019428 -0.010230 0.000083 0.010147 1.796906 1.442166 -0.071835 0.216257 2.093397 -0.205841 1.855154 -0.000048 69 H 12.022489 1.540532 26.099563 0.118076 1.229497 0.90687702E+01 0.90218969E+02 1.780308 1.673558 -1.016243 2.396397 0.998072 3.308302 8.788521 0.531609 1.158149 -0.740107 -0.001599 0.037793 -0.018395 0.042063 -0.003113 -0.000825 -0.001334 -0.033394 -0.013134 -0.014881 -0.004359 0.019240 1.828484 1.399607 -0.048445 -0.018788 2.121412 -0.401819 1.964434 0.000333 70 H 11.833550 1.470805 28.439354 0.118726 1.191550 0.85747272E+01 0.83863111E+02 1.720545 1.609140 -0.895592 2.451550 0.998737 3.239143 8.447732 0.553040 1.132397 -0.746540 -0.003660 0.033062 0.016326 0.037054 -0.002921 -0.001501 0.000119 -0.034788 0.013484 -0.019975 0.004580 0.015396 1.783087 1.360469 -0.097259 -0.130372 1.933186 0.383597 2.055606 -0.000116 71 H 12.330758 19.225052 28.302339 0.121892 1.198508 0.86662863E+01 0.84779750E+02 1.714874 1.610502 -0.879551 2.461689 0.998947 3.187696 8.249517 0.557861 1.122331 -0.750010 0.002632 -0.034826 0.013906 0.037591 -0.004879 -0.002925 -0.000273 -0.034986 0.021355 -0.022015 0.007412 0.014603 1.754161 1.358483 -0.067255 0.003673 2.104375 -0.327463 1.799625 -0.000035 72 H 12.559474 19.371043 25.966061 0.119585 1.214995 0.88612184E+01 0.88003240E+02 1.792298 1.672987 -1.015822 2.396781 0.998162 3.346716 9.001967 0.520689 1.184467 -0.732969 0.005769 -0.036384 -0.020745 0.042278 -0.003997 -0.001062 0.002692 -0.032418 -0.012008 -0.014744 -0.004293 0.019036 1.867370 1.423030 -0.139596 -0.119966 2.103879 0.457054 2.075202 0.000165 73 H 12.126903 20.331969 30.498089 0.109975 1.213357 0.92623156E+01 0.92883587E+02 1.779441 1.699668 -0.988894 2.404649 0.997719 3.414820 9.188795 0.522212 1.169607 -0.736290 0.008206 -0.027344 0.019289 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2.460422 0.998861 3.230378 8.402163 0.556074 1.127704 -0.747782 -0.011230 0.036475 0.003494 0.038325 0.001016 -0.004762 -0.000882 -0.011423 -0.057795 -0.020218 0.004732 0.015485 1.749249 1.907612 -0.346184 -0.048092 1.995987 -0.004791 1.344147 -0.000099 77 H 9.365741 0.642796 20.973804 0.110903 1.169921 0.84982438E+01 0.83311382E+02 1.724578 1.619792 -0.950727 2.417089 0.998679 3.333933 8.836966 0.539647 1.157766 -0.739010 0.018916 0.029178 -0.013649 0.037356 0.003392 -0.005539 -0.006623 -0.018822 -0.036871 -0.015632 -0.002413 0.018045 1.790944 2.082659 0.418840 -0.135457 1.871692 -0.161205 1.418481 -0.000124 78 H 4.672098 20.090103 21.788866 0.110035 1.219729 0.93235784E+01 0.93664245E+02 1.788034 1.706344 -1.024360 2.389330 0.997356 3.421842 9.219761 0.520635 1.171067 -0.735965 -0.020991 -0.027422 0.000249 0.034535 0.003396 -0.000563 0.000856 -0.004573 -0.030797 -0.010349 0.001110 0.009239 1.846489 2.203536 0.194449 -0.100737 1.937670 -0.007693 1.398262 -0.000114 79 H 10.494404 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-0.880788 2.454310 0.998755 3.265452 8.525401 0.552751 1.130594 -0.746836 0.008027 -0.018818 0.031903 0.037899 0.001991 0.008613 -0.001361 -0.020884 0.038383 -0.019382 0.004209 0.015173 1.785030 1.353159 -0.057228 0.094972 2.092298 -0.379652 1.909634 -0.000057 121 H 10.520921 13.596773 1.791732 0.111490 1.223141 0.89220032E+01 0.87991455E+02 1.740303 1.634291 -0.885915 2.450436 0.998815 3.268963 8.517313 0.553223 1.122606 -0.749340 -0.008351 -0.012354 -0.033255 0.036445 0.003862 0.007108 -0.002011 -0.025611 0.035378 -0.020914 0.007339 0.013575 1.783489 1.434446 0.124387 0.221248 1.798540 0.314516 2.117481 -0.000055 122 H 10.859023 15.904302 1.897128 0.123872 1.280016 0.93833784E+01 0.94043945E+02 1.823811 1.699244 -1.028742 2.393400 0.997794 3.305056 8.780734 0.529604 1.153941 -0.741602 -0.007198 0.023068 -0.034836 0.042397 -0.000669 0.008114 -0.003425 -0.013899 0.051191 -0.017393 -0.002156 0.019549 1.888815 1.440229 -0.027407 0.101128 2.114381 -0.465114 2.111835 0.000416 123 H 10.300492 11.358971 2.800020 0.121860 1.195856 0.90587897E+01 0.90374705E+02 1.769887 1.689534 -0.961729 2.425603 0.998031 3.331290 8.952329 0.519558 1.181667 -0.734117 -0.019811 -0.016348 -0.026192 0.036684 0.003030 0.011605 0.001170 -0.005823 0.005716 -0.013126 0.001347 0.011780 1.808447 1.568569 0.113312 0.305295 1.969557 0.188849 1.887214 -0.000070 124 H 10.820903 6.861577 2.276554 0.126016 1.287368 0.95130629E+01 0.95780352E+02 1.839845 1.718715 -1.042325 2.388763 0.997659 3.317077 8.865719 0.522434 1.164444 -0.739082 -0.006899 -0.018489 -0.037753 0.042600 -0.001815 0.009503 0.000985 -0.009581 0.053335 -0.016651 -0.003784 0.020435 1.888756 1.472830 0.052169 0.185480 1.981025 0.398686 2.212412 0.000595 125 H 10.623678 9.223580 2.431134 0.109802 1.192448 0.86317952E+01 0.84628923E+02 1.723638 1.616239 -0.911316 2.438706 0.998617 3.284307 8.598450 0.550487 1.134857 -0.745539 -0.011804 0.017673 -0.030664 0.037309 -0.002632 0.009777 0.000451 -0.020808 0.034314 -0.019528 0.004960 0.014568 1.779292 1.422649 -0.175881 0.215685 1.994700 -0.355682 1.920528 -0.000054 126 H 11.767256 9.090663 6.264036 0.110023 1.220406 0.89152309E+01 0.87790459E+02 1.730295 1.628230 -0.876159 2.455033 0.998867 3.246711 8.416022 0.557777 1.115143 -0.751595 0.006661 0.014433 0.032555 0.036229 -0.002443 0.008155 0.000493 -0.025562 0.033828 -0.020733 0.007362 0.013371 1.768942 1.391249 0.047575 0.155429 1.820673 0.325248 2.094906 -0.000029 127 H 11.964482 6.735196 6.169179 0.127736 1.286686 0.93964582E+01 0.94285778E+02 1.836317 1.705448 -1.071609 2.376847 0.997576 3.304693 8.808693 0.525872 1.160764 -0.739897 0.013679 -0.020885 0.035417 0.043332 -0.003471 0.010533 -0.001475 -0.008791 0.052486 -0.017074 -0.003930 0.021004 1.905008 1.509104 -0.189662 0.233165 2.082051 -0.430719 2.123869 0.000594 128 H 11.566715 11.245664 5.283853 0.116361 1.170949 0.88544431E+01 0.87968279E+02 1.748275 1.669322 -1.028977 2.390162 0.997415 3.399940 9.163519 0.522386 1.180185 -0.733223 0.012665 0.016915 0.028632 0.035585 0.002015 0.007239 0.001531 -0.007365 0.019429 -0.010230 0.000083 0.010147 1.796961 1.442203 0.071838 0.216268 2.093467 0.205851 1.855211 -0.000046 129 C 4.138428 10.515709 28.379630 0.597121 24.625837 0.25223397E+03 0.52322997E+04 7.856146 5.637441 -0.094655 2.026637 0.999251 22.293433 62.389749 0.624921 0.472489 -1.019911 -0.007057 0.002705 0.068563 0.068979 -0.021507 0.019364 -0.002580 0.142750 -0.162060 -0.056443 -0.047527 0.103970 10.182242 4.771108 -0.018547 -1.418449 8.632426 -0.076500 17.143191 -0.001694 130 C 4.277646 10.476488 26.893546 -0.008836 38.508846 0.41645224E+03 0.96206927E+04 9.942377 6.775576 -0.039622 1.996543 0.999357 26.836756 74.804671 0.641367 0.413389 -1.073393 0.003143 -0.000054 -0.041587 0.041706 -0.011147 0.002437 0.002395 0.022720 -0.067096 -0.022942 -0.004192 0.027135 13.759227 5.530151 0.570839 -2.161494 10.016125 -0.323446 25.731406 0.027016 131 C 4.486474 11.598657 26.155774 -0.091928 35.072282 0.41460703E+03 0.96448780E+04 9.376328 6.818320 0.010804 1.975586 0.999656 29.054474 83.436737 0.626176 0.420484 -1.060254 -0.007385 -0.018428 -0.018406 0.027073 -0.004041 0.002052 0.018945 -0.013131 -0.064576 -0.029582 0.004127 0.025456 11.942823 5.298087 0.638149 -1.784791 9.468528 -1.072340 21.061852 -0.002374 132 C 4.609118 11.563794 24.754007 -0.151138 35.983372 0.43826341E+03 0.10316581E+05 9.507489 6.982195 0.113656 2.004447 0.999655 29.603260 84.950514 0.623772 0.417138 -1.064539 -0.005352 -0.001828 0.021427 0.022160 0.004852 -0.009022 -0.019029 -0.042744 0.008634 -0.025700 -0.007998 0.033698 12.211983 5.356557 0.401815 -1.663607 9.291460 0.422778 21.987930 0.015526 133 C 4.532880 10.341392 24.114605 0.123298 38.543038 0.40605847E+03 0.93417790E+04 10.135758 6.777412 -0.174434 1.956502 0.999271 26.222365 73.460540 0.627617 0.424200 -1.064172 0.001653 -0.000989 -0.003818 0.004276 0.004676 -0.006583 0.000717 -0.005141 0.131783 -0.027811 -0.016744 0.044556 14.822138 5.887558 0.795270 -2.786798 10.150813 -2.029845 28.428042 0.010424 134 C 4.307479 9.169106 24.834811 -0.162027 36.493582 0.44084189E+03 0.10383171E+05 9.539139 6.968861 0.161411 2.014385 0.999754 29.772582 85.210144 0.629487 0.413116 -1.068080 0.000411 0.002323 0.024913 0.025024 0.007460 0.001053 0.016834 -0.059872 -0.000027 -0.030885 -0.007380 0.038266 12.122506 5.450861 0.832308 -1.731980 10.328902 -1.583355 20.587756 0.011280 135 C 4.176547 9.264980 26.229551 -0.092930 35.181167 0.42941860E+03 0.10078761E+05 9.419369 6.957651 -0.002606 1.969123 0.999643 29.298713 84.548555 0.617311 0.422742 -1.058701 0.009190 0.019466 -0.019173 0.028827 -0.001253 0.003118 -0.019477 -0.017385 -0.061531 -0.028697 0.001540 0.027157 11.836141 5.254989 0.537849 -1.410280 9.803223 0.676275 20.450210 0.000444 136 C 4.668783 10.265128 22.610955 -0.122723 43.146052 0.42662125E+03 0.99889620E+04 10.882609 6.912782 0.077729 1.996379 0.999607 29.365633 84.424013 0.622779 0.420044 -1.061225 -0.004203 -0.000588 0.021733 0.022143 -0.015023 0.013804 0.019891 0.010411 -0.062419 -0.038544 0.012238 0.026306 16.712850 6.999931 1.611772 -4.161885 9.609678 -4.699969 33.528941 0.032501 137 C 5.702976 9.349960 31.429087 0.572071 26.109203 0.26870736E+03 0.56601591E+04 8.151493 5.807916 -0.039579 2.037959 0.999398 22.815076 64.240013 0.617682 0.470752 -1.021342 -0.065759 0.004174 -0.000628 0.065894 -0.009657 -0.006695 0.002119 -0.020937 0.334257 -0.070117 -0.041593 0.111710 10.642757 17.651495 0.256008 0.085436 9.412052 0.002000 4.864725 -0.002278 138 C 7.207859 9.554783 31.365850 0.006669 38.298353 0.43189094E+03 0.10059734E+05 9.931801 6.918862 -0.030427 2.000708 0.999199 26.878103 75.013344 0.632655 0.415649 -1.072872 0.041433 0.007517 -0.013753 0.044298 -0.006484 -0.000244 -0.005201 -0.014205 0.090838 -0.024839 -0.006141 0.030980 13.608645 25.316003 0.681131 -0.179836 10.142242 0.471198 5.367689 0.018705 139 C 8.058084 8.434793 31.235861 -0.084959 34.436126 0.41929149E+03 0.97660145E+04 9.247660 6.856454 0.035000 1.986486 0.999665 28.857537 82.500679 0.625447 0.420450 -1.061934 0.010081 0.021068 0.000859 0.023372 0.008384 0.003076 0.000680 -0.047981 0.015738 -0.028291 0.005420 0.022871 11.565768 19.672706 0.078380 -1.103612 9.926329 0.007937 5.098269 -0.000228 140 C 9.422092 8.596037 31.056688 -0.148758 35.189466 0.42319591E+03 0.98597524E+04 9.295043 6.814827 0.160994 2.020013 0.999745 29.267531 83.130664 0.638825 0.411528 -1.069816 -0.022732 -0.000146 -0.007438 0.023918 -0.016582 -0.007177 0.004155 -0.020689 -0.046242 -0.019031 -0.009387 0.028418 11.732442 19.415550 2.742668 -1.212858 10.562559 0.277633 5.219217 0.008050 141 C 9.972335 9.870734 31.155058 0.127493 38.891572 0.39756519E+03 0.91003500E+04 10.176687 6.702193 -0.176101 1.957526 0.999232 26.075408 72.921699 0.631538 0.423698 -1.064232 0.000029 0.003035 -0.000359 0.003056 0.004827 -0.005700 -0.001867 0.046746 -0.066906 -0.023051 -0.012559 0.035610 14.986933 28.479302 3.930730 -2.157343 10.711692 0.040645 5.769804 0.007480 142 C 9.140340 10.999441 31.323691 -0.146724 36.391444 0.44406626E+03 0.10476480E+05 9.565083 7.018126 0.114745 2.004950 0.999610 29.585653 84.700304 0.624184 0.415935 -1.066439 -0.018581 -0.006319 -0.009172 0.021664 0.016731 -0.006157 0.001150 -0.029985 -0.066678 -0.024984 -0.008633 0.033617 12.383608 22.535492 0.709092 -1.659146 9.165152 0.278570 5.450180 0.010757 143 C 7.763074 10.798975 31.502864 -0.108141 35.245301 0.43037705E+03 0.10097182E+05 9.378829 6.928678 0.032640 1.974020 0.999559 29.501025 84.848492 0.624126 0.418295 -1.062524 0.019027 -0.015436 -0.004084 0.024839 -0.020332 -0.006116 0.004617 -0.025635 0.021567 -0.027915 0.004435 0.023481 11.900097 20.919329 1.688370 -1.069587 9.405864 0.677663 5.375098 -0.001214 144 C 11.402637 10.001472 30.961832 -0.127071 44.478545 0.42706165E+03 0.10001016E+05 11.066823 6.898523 0.072933 1.993391 0.999624 29.415438 84.551455 0.625892 0.417881 -1.062684 -0.013435 0.000043 0.002277 0.013627 -0.023273 0.006054 0.006521 -0.017844 0.051682 -0.034985 0.015242 0.019743 17.143722 33.456967 7.870311 -3.037069 11.465451 -0.944126 6.508748 0.018470 145 C 5.396364 11.241306 16.097482 0.589829 25.351329 0.25726655E+03 0.53599992E+04 7.985707 5.681669 -0.086312 2.025975 0.999352 22.411210 62.736850 0.624777 0.470543 -1.021557 -0.001459 0.004272 -0.069486 0.069633 -0.019168 -0.003777 0.005083 0.144949 -0.178117 -0.060823 -0.043947 0.104771 10.312155 4.654133 0.194005 0.025957 8.767839 -0.469002 17.514495 -0.005175 146 C 5.394707 11.158505 17.566000 -0.009990 39.585355 0.43576711E+03 0.10167591E+05 10.109183 6.928501 -0.040056 1.993508 0.999249 27.041083 75.409254 0.635458 0.413100 -1.075064 0.002537 -0.006109 0.050278 0.050712 -0.018142 -0.001758 0.009925 0.006922 -0.060783 -0.024086 -0.005719 0.029805 13.845172 5.919041 1.570881 -0.499803 9.665400 -0.717000 25.951076 0.039815 147 C 5.767613 12.330791 18.328364 -0.091498 35.061003 0.43626574E+03 0.10255509E+05 9.349479 6.985884 0.055518 1.988693 0.999658 29.164734 83.572954 0.621122 0.419491 -1.063284 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0.10105446E+05 9.453925 6.916294 0.139295 2.015289 0.999667 29.359546 83.891288 0.628483 0.415927 -1.065956 0.004819 0.003339 -0.020560 0.021380 0.012618 -0.009306 -0.014365 -0.031431 -0.014430 -0.019684 -0.010796 0.030480 12.082321 5.648960 1.340565 -0.807240 8.852931 0.496445 21.745071 0.019674 151 C 4.920702 10.053768 18.229995 -0.091270 34.812148 0.41301992E+03 0.95964059E+04 9.318839 6.800925 0.024589 1.980918 0.999643 28.974318 83.090214 0.627729 0.419949 -1.060851 0.011940 0.014438 0.017067 0.025343 -0.003303 0.003913 0.014751 -0.019500 -0.064722 -0.027025 0.001672 0.025353 11.785048 5.610358 1.490002 -1.165171 9.010819 -0.981577 20.733968 -0.000761 152 C 5.059920 11.223874 21.834538 -0.130796 43.309237 0.42140651E+03 0.98406661E+04 10.896711 6.862721 0.066745 1.992628 0.999635 29.383705 84.478478 0.625835 0.419105 -1.061377 0.002590 0.002697 -0.018503 0.018877 -0.007257 0.010415 0.019004 0.016383 -0.049243 -0.032215 0.012489 0.019726 16.752060 7.006874 1.670652 -4.220246 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3.409190 15.252790 31.176137 0.546003 27.173144 0.27938172E+03 0.59287797E+04 8.373335 5.903993 -0.120123 2.004082 0.999199 23.125949 64.861774 0.616899 0.467870 -1.025296 -0.012457 -0.054234 -0.007478 0.056146 0.051033 0.032878 0.008696 0.140835 -0.081288 -0.073505 -0.035483 0.108987 11.186489 5.286534 -2.028617 -0.781308 19.920566 0.009718 8.352366 -0.003691 162 C 3.061144 16.743205 31.235861 0.003548 39.415200 0.43540004E+03 0.10172959E+05 10.148012 6.966627 -0.049020 1.993883 0.999246 27.053499 75.886550 0.627132 0.418011 -1.070199 -0.013271 0.041742 0.004024 0.043985 0.012325 0.004526 0.005418 0.024308 0.001206 -0.018119 -0.001109 0.019227 14.020074 5.978344 -2.697770 -1.085721 25.770261 -0.111551 10.311616 0.004883 163 C 3.203677 17.512382 30.111637 -0.102321 35.246319 0.42430129E+03 0.99353646E+04 9.425859 6.916704 -0.009033 1.967708 0.999619 29.370795 84.838922 0.618645 0.422820 -1.057958 -0.008450 0.013454 0.012879 0.020452 0.004384 -0.005231 0.015501 0.010341 0.053779 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0.629722 12.521045 -0.122911 43.153449 0.42670211E+03 0.99913332E+04 10.883716 6.913384 0.077672 1.996322 0.999607 29.368923 84.435623 0.622758 0.420037 -1.061228 -0.004218 0.000599 -0.021779 0.022192 0.014980 -0.013782 0.019914 0.010270 -0.062099 -0.038476 0.012286 0.026190 16.714474 7.000566 -1.611888 4.162357 9.610420 -4.700476 33.532437 0.033047 281 C 13.989776 1.544890 3.702913 0.572154 26.110219 0.26870838E+03 0.56602147E+04 8.151728 5.807935 -0.039776 2.037866 0.999399 22.816065 64.244063 0.617676 0.470753 -1.021336 -0.065731 -0.004134 0.000545 0.065863 0.009675 0.006707 0.002049 -0.021245 0.334191 -0.070235 -0.041452 0.111687 10.643142 17.652157 -0.255767 -0.085413 9.412467 0.001999 4.864803 -0.002375 282 C 15.494659 1.340067 3.766150 0.006385 38.305166 0.43197114E+03 0.10062019E+05 9.932579 6.919231 -0.030203 2.000734 0.999199 26.881396 75.022870 0.632679 0.415616 -1.072898 0.041454 -0.007513 0.013739 0.044313 0.006490 0.000197 -0.005191 -0.014165 0.090169 -0.024714 -0.006047 0.030761 13.609986 25.318825 -0.681030 0.179920 10.142995 0.471201 5.368139 0.022932 283 C 16.344884 2.460057 3.896139 -0.084962 34.439551 0.41933414E+03 0.97672817E+04 9.248281 6.856814 0.034764 1.986376 0.999665 28.859468 82.508055 0.625427 0.420451 -1.061930 0.010106 -0.021081 -0.000947 0.023398 -0.008392 -0.003042 0.000643 -0.048008 0.015459 -0.028256 0.005329 0.022926 11.566709 19.674455 -0.078262 1.103708 9.927011 0.007915 5.098661 0.000376 284 C 1.135292 2.298813 4.075312 -0.148798 35.191716 0.42322200E+03 0.98605360E+04 9.295498 6.815080 0.160932 2.019987 0.999745 29.268508 83.134837 0.638806 0.411533 -1.069810 -0.022723 0.000162 0.007373 0.023889 0.016594 0.007204 0.004134 -0.020670 -0.046326 -0.019075 -0.009360 0.028435 11.733162 19.416875 -2.742878 1.212953 10.563092 0.277591 5.219520 0.009130 285 C 1.685535 1.024116 3.976942 0.127491 38.891882 0.39756318E+03 0.91002979E+04 10.176749 6.702176 -0.176112 1.957526 0.999232 26.075407 72.921806 0.631539 0.423698 -1.064232 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0.10001796E+05 11.067270 6.898704 0.072938 1.993377 0.999624 29.416570 84.555361 0.625889 0.417877 -1.062687 -0.013465 -0.000021 -0.002307 0.013661 0.023276 -0.006038 0.006513 -0.017831 0.051549 -0.034959 0.015246 0.019713 17.144652 33.458969 -7.870844 3.037344 11.465900 -0.944233 6.509086 0.022134 289 C 13.683164 21.443244 19.034518 0.589838 25.351745 0.25726928E+03 0.53600778E+04 7.985839 5.681726 -0.086374 2.025952 0.999352 22.411346 62.737647 0.624768 0.470548 -1.021553 -0.001459 -0.004272 0.069484 0.069630 0.019166 0.003776 0.005083 0.144924 -0.178144 -0.060830 -0.043932 0.104763 10.312370 4.654188 -0.194013 -0.025965 8.767918 -0.469007 17.515003 -0.005195 290 C 13.681507 21.526045 17.566000 -0.010077 39.588176 0.43579910E+03 0.10168522E+05 10.109571 6.928689 -0.040026 1.993501 0.999249 27.042354 75.413445 0.635459 0.413092 -1.075070 0.002532 0.006108 -0.050283 0.050716 0.018119 0.001760 0.009926 0.006858 -0.060646 -0.024046 -0.005713 0.029758 13.845794 5.919233 -1.570939 0.499822 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0.12574052E+05 8.493611 7.102811 0.391107 2.175750 0.997620 27.490036 71.883109 0.712988 0.359518 -1.139350 0.026990 -0.037629 0.026970 0.053589 0.015561 0.009510 -0.027100 -0.018768 -0.102519 -0.048335 0.007475 0.040860 9.952314 6.149744 0.747204 -1.204580 10.584921 -4.625382 13.122276 0.106523 346 O 12.564446 20.318895 23.723234 -0.564607 37.403816 0.55175794E+03 0.13357766E+05 8.966524 7.321635 0.220545 2.122748 0.996837 27.683139 73.158096 0.694420 0.364333 -1.134163 -0.034942 0.033771 0.011658 0.049974 0.006128 0.010431 0.038167 0.019053 -0.135874 -0.064605 0.022207 0.042398 10.765007 6.418490 -0.479517 -0.969347 10.885908 5.161597 14.990623 0.055022 347 O 11.361203 19.094314 21.274534 -0.516828 32.644831 0.47901457E+03 0.11204490E+05 8.171196 6.797191 0.283949 2.150679 0.997210 26.989183 70.323247 0.723971 0.361694 -1.135159 -0.009355 0.005276 -0.002681 0.011070 -0.048341 -0.000899 -0.005140 -0.071373 0.123137 -0.080690 0.036090 0.044599 9.550835 10.938504 -3.933981 0.372823 12.258411 0.073793 5.455589 0.044972 348 O 11.598205 21.323400 21.243266 -0.649044 47.430720 0.71619195E+03 0.18489390E+05 10.490518 8.315142 0.054908 2.027252 0.997592 30.052758 81.759565 0.655348 0.362027 -1.137044 -0.016910 -0.066602 -0.008489 0.069237 0.049917 -0.011522 0.007894 -0.028210 0.133033 -0.075666 0.029674 0.045992 13.187041 17.889784 7.053066 -0.335959 13.510628 -0.217660 8.160709 0.052865 349 O 11.069507 1.468626 2.041521 -0.548887 35.004854 0.52046170E+03 0.12408820E+05 8.534092 7.071263 0.361661 2.166731 0.997685 27.434837 71.785372 0.713063 0.360277 -1.138137 0.023171 -0.035114 -0.025691 0.049294 0.018280 -0.008363 0.032701 -0.006459 -0.128504 -0.058924 0.013461 0.045462 10.034696 5.964852 -0.051271 0.291521 10.948649 4.908710 13.190587 0.094250 350 O 11.283307 21.024882 2.092462 -0.543719 36.700417 0.54557804E+03 0.13168324E+05 8.860908 7.276051 0.208683 2.118017 0.996981 27.598758 72.776482 0.697375 0.363886 -1.134743 -0.033388 0.034018 -0.016085 0.050306 0.013580 0.001211 -0.027957 -0.006667 -0.114646 -0.049713 0.010013 0.039701 10.536888 6.180164 0.001503 0.198655 10.918949 -5.095575 14.511551 0.121197 351 O 14.607971 21.611024 22.187966 -0.612710 45.642839 0.65832915E+03 0.16669434E+05 10.262264 8.008452 0.028619 2.030621 0.997582 29.283799 79.334567 0.662129 0.365330 -1.132557 0.014113 0.067678 0.013050 0.070355 0.041043 -0.017614 0.010683 -0.008544 0.163291 -0.071730 0.013724 0.058006 12.946813 17.916441 7.162487 0.105368 13.205111 0.099844 7.718888 0.057469 352 O 14.873149 2.009010 22.135971 -0.525379 33.823516 0.50737214E+03 0.12023342E+05 8.369095 6.993102 0.323766 2.160030 0.997210 27.225666 71.087049 0.715094 0.361447 -1.136895 0.012934 -0.009036 0.002091 0.015916 -0.043341 -0.007639 -0.009842 -0.083840 0.047804 -0.069651 0.016307 0.053344 9.732874 10.889959 -3.731130 0.716495 12.798576 -0.446757 5.510087 0.092041 353 O 13.247278 3.693354 20.459472 -0.547258 31.352803 0.45269301E+03 0.10417980E+05 7.846711 6.497564 0.499708 2.202685 0.998647 27.265242 69.977327 0.761023 0.349727 -1.147195 0.045930 0.021936 0.018774 0.054252 -0.023930 0.001095 0.039345 0.014279 0.028579 -0.049712 0.005172 0.044540 9.294777 5.248299 0.307702 0.006628 13.744368 3.247193 8.891665 0.107286 354 O 12.769959 3.872030 22.614468 -0.545894 29.791064 0.43952742E+03 0.10044174E+05 7.558518 6.396850 0.579998 2.229578 0.998440 27.206600 69.662038 0.767715 0.349122 -1.147287 0.050914 0.020946 -0.000901 0.055062 -0.006290 -0.007732 -0.044875 0.030857 0.066607 -0.054714 0.005547 0.049167 8.667548 5.699083 1.180563 -1.461842 11.561935 -2.703539 8.741627 0.101983 355 O 13.580408 17.290127 20.613350 -0.525663 29.995523 0.44291652E+03 0.10128780E+05 7.601181 6.418498 0.580086 2.232273 0.998451 27.024597 68.946670 0.767882 0.348800 -1.148946 -0.047510 -0.025687 0.000261 0.054010 0.005119 -0.007620 -0.046230 0.018423 0.051999 -0.049741 -0.001129 0.050870 8.805359 5.244375 -0.078022 -0.641889 12.488203 -3.055139 8.683498 0.139363 356 O 13.053367 17.340243 22.770454 -0.535831 31.349583 0.45199151E+03 0.10383725E+05 7.843292 6.477792 0.537759 2.218121 0.998559 27.081086 69.137475 0.765823 0.348141 -1.150057 -0.045815 -0.025445 -0.021929 0.056810 -0.017901 -0.003722 0.049409 0.011320 0.046594 -0.053390 -0.002472 0.055861 9.391508 5.559806 -1.540298 -0.944422 14.003510 3.248287 8.611207 0.125941 357 O 12.430200 21.013987 6.224336 -0.554410 34.817640 0.52626738E+03 0.12575338E+05 8.494091 7.103144 0.391052 2.175723 0.997620 27.490752 71.886151 0.712963 0.359522 -1.139345 -0.026992 0.037634 0.026963 0.053590 0.015562 -0.009507 0.027107 -0.018764 -0.102520 -0.048340 0.007476 0.040864 9.953037 6.150080 0.747290 1.204745 10.585553 4.625844 13.123479 0.106487 358 O 12.295954 1.470805 6.157234 -0.564617 37.405168 0.55177848E+03 0.13358403E+05 8.966786 7.321800 0.220508 2.122732 0.996837 27.683491 73.159671 0.694407 0.364336 -1.134160 0.034943 -0.033774 0.011654 0.049975 0.006127 -0.010429 -0.038168 0.019053 -0.135866 -0.064604 0.022209 0.042396 10.765441 6.418668 -0.479548 0.969431 10.886267 -5.161873 14.991389 0.055007 359 O 13.499197 2.695386 3.708534 -0.516808 32.642880 0.47898115E+03 0.11203498E+05 8.170822 6.796914 0.284004 2.150705 0.997210 26.988599 70.320761 0.723993 0.361690 -1.135164 0.009361 -0.005270 -0.002696 0.011076 -0.048334 0.000888 0.005133 -0.071376 0.123139 -0.080685 0.036089 0.044596 9.550330 10.937810 -3.933690 -0.372837 12.257791 -0.073827 5.455388 0.044979 360 O 13.262195 0.466300 3.677266 -0.649039 47.430095 0.71618211E+03 0.18489066E+05 10.490413 8.315076 0.054923 2.027258 0.997592 30.052614 81.758915 0.655352 0.362026 -1.137045 0.016913 0.066602 -0.008493 0.069239 0.049917 0.011515 -0.007896 -0.028211 0.133036 -0.075665 0.029673 0.045992 13.186898 17.889566 7.052976 0.335809 13.510470 0.217569 8.160658 0.052874 361 O 13.790893 20.321074 19.607521 -0.548913 35.007306 0.52050138E+03 0.12410022E+05 8.534559 7.071578 0.361604 2.166704 0.997685 27.435502 71.788224 0.713039 0.360282 -1.138132 -0.023174 0.035118 -0.025687 0.049296 0.018277 0.008358 -0.032706 -0.006461 -0.128495 -0.058922 0.013460 0.045463 10.035411 5.965144 -0.051262 -0.291559 10.949316 -4.909210 13.191774 0.094223 362 O 13.577093 0.764818 19.658462 -0.543732 36.701791 0.54559914E+03 0.13168977E+05 8.861182 7.276226 0.208638 2.117999 0.996980 27.599092 72.778052 0.697361 0.363890 -1.134739 0.033388 -0.034019 -0.016083 0.050306 0.013575 -0.001208 0.027956 -0.006667 -0.114636 -0.049709 0.010013 0.039696 10.537310 6.180331 0.001504 -0.198671 10.919299 5.095831 14.512302 0.121175 363 O 10.252429 0.178676 4.621966 -0.612714 45.643403 0.65833700E+03 0.16669689E+05 10.262361 8.008507 0.028609 2.030617 0.997582 29.283921 79.335121 0.662126 0.365331 -1.132556 -0.014110 -0.067678 0.013045 0.070354 0.041044 0.017622 -0.010683 -0.008541 0.163287 -0.071732 0.013724 0.058008 12.946962 17.916683 7.162594 -0.105223 13.205275 -0.099770 7.718927 0.057456 364 O 9.987251 19.780690 4.569971 -0.525403 33.825777 0.50741136E+03 0.12024521E+05 8.369523 6.993415 0.323711 2.160003 0.997210 27.226323 71.089837 0.715070 0.361451 -1.136890 -0.012927 0.009042 0.002077 0.015912 -0.043350 0.007650 0.009849 -0.083838 0.047805 -0.069660 0.016310 0.053350 9.733452 10.890720 -3.731437 -0.716507 12.799320 0.446816 5.510316 0.092015 365 O 11.613122 18.096346 2.893472 -0.547254 31.352144 0.45268122E+03 0.10417636E+05 7.846582 6.497461 0.499730 2.202696 0.998647 27.265037 69.976451 0.761032 0.349725 -1.147197 -0.045927 -0.021934 0.018772 0.054247 -0.023934 -0.001099 -0.039344 0.014283 0.028575 -0.049716 0.005177 0.044539 9.294613 5.248223 0.307662 -0.006621 13.744079 -3.247116 8.891537 0.107263 366 O 12.090441 17.917670 5.048468 -0.545942 29.794515 0.43958769E+03 0.10045917E+05 7.559180 6.397350 0.579893 2.229527 0.998440 27.207783 69.666810 0.767673 0.349129 -1.147279 -0.050914 -0.020939 -0.000916 0.055060 -0.006291 0.007731 0.044887 0.030857 0.066579 -0.054723 0.005551 0.049172 8.668449 5.699541 1.180713 1.461969 11.563479 2.703893 8.742326 0.101945 367 O 11.279992 4.499573 3.047350 -0.525611 29.991646 0.44284900E+03 0.10126828E+05 7.600448 6.417946 0.580196 2.232329 0.998451 27.023277 68.941429 0.767928 0.348793 -1.148954 0.047510 0.025696 0.000245 0.054015 0.005116 0.007625 0.046214 0.018420 0.052029 -0.049726 -0.001137 0.050862 8.804357 5.243924 -0.077945 0.641846 12.486438 3.054719 8.682709 0.139393 368 O 11.807033 4.449457 5.204454 -0.535838 31.350515 0.45200729E+03 0.10384185E+05 7.843477 6.477929 0.537722 2.218105 0.998559 27.081338 69.138580 0.765810 0.348143 -1.150054 0.045819 0.025448 -0.021933 0.056816 -0.017898 0.003724 -0.049408 0.011311 0.046601 -0.053384 -0.002478 0.055863 9.391776 5.559916 -1.540324 0.944435 14.004024 -3.248420 8.611386 0.125949 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.490477 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= 1671131 The rms potential error without charges in kcal/mol is= 4.67359 The rms potential error with partial charges in kcal/mol is= 0.84118 The RRMSE value at monopole order= 0.17999 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.84891 The RRMSE value at monopole order with cloud penetration is= 0.18164 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.28137 The RRMSE value at dipole order= 0.06021 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.27357 The RRMSE value at dipole order with cloud penetration= 0.05854 ****************************************************** 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.