352 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 17.371400 0.000000 0.000000 }, { 0.000000 19.310100 0.000000 }, { 0.000000 -2.954033 17.948836 }] Ag 15.017228 12.141936 13.366498 0.199230 Ag 17.005558 9.844071 11.830437 0.177883 Ag 16.124133 3.898574 4.311490 0.186847 Ag 0.919816 1.599031 2.807916 0.190698 Ag 6.331528 2.737115 13.556756 0.199231 Ag 8.319858 5.034979 15.092817 0.177885 Ag 7.438433 13.934510 4.662928 0.186843 Ag 9.605516 16.234052 6.166502 0.190698 Ag 2.354172 4.214131 4.582338 0.199232 Ag 0.365842 6.511996 6.118399 0.177884 Ag 1.247267 12.457493 13.637346 0.186844 Ag 16.451584 14.757036 15.140920 0.190697 Ag 11.039872 13.618952 4.392080 0.199230 Ag 9.051542 11.321088 2.856019 0.177883 Ag 9.932967 2.421557 13.285908 0.186850 Ag 7.765884 0.122015 11.782334 0.190698 H 14.143794 10.556394 15.924207 0.089372 H 14.505119 8.573723 17.071138 0.122093 H 17.036132 7.632826 14.152657 0.100266 H 1.598169 3.186795 0.195642 0.108245 H 1.037073 2.152711 16.956265 0.117653 H 15.992111 6.065835 2.003090 0.096206 H 0.606262 6.382312 15.626257 0.103184 H 1.113507 4.353325 16.643956 0.099745 H 14.918558 7.360603 0.518721 0.103432 H 14.414788 6.361134 17.444474 0.101591 H 0.734810 5.055301 8.823648 0.103100 H 0.389119 3.074972 9.932886 0.118081 H 15.973002 1.727896 6.619531 0.098298 H 14.202857 13.604919 10.729814 0.092820 H 14.525965 15.600790 9.561345 0.122750 H 16.492407 16.896981 12.784956 0.105866 H 0.686170 0.881714 10.329555 0.101670 H 0.237988 -1.149341 11.359818 0.106183 H 14.284502 17.736188 9.082111 0.110462 H 14.802170 0.449829 8.014155 0.100613 H 16.577527 6.804250 12.217773 0.095863 H 15.179129 5.180411 11.571615 0.104869 H 14.684044 6.923980 8.087746 0.104854 H 11.541558 -0.746132 5.390035 0.096996 H 12.474402 1.118990 6.095425 0.105477 H 10.937033 0.566257 9.735449 0.105516 H 14.128160 4.954835 7.333894 0.100201 H 12.985121 3.076923 6.612351 0.096953 H 12.293740 2.077687 10.419299 0.092103 H 13.492366 3.889809 11.153407 0.103403 H 5.458094 4.322656 10.999047 0.089374 H 5.819419 6.305327 9.852116 0.122095 H 8.350432 7.246225 12.770597 0.100268 H 10.283869 14.646289 8.778776 0.108247 H 9.722773 12.726340 9.966989 0.117656 H 7.306411 11.767248 6.971328 0.096207 H 9.291962 8.496738 11.296997 0.103184 H 9.799207 10.525726 10.279298 0.099745 H 6.232858 10.472480 8.455697 0.103433 H 5.729088 8.517916 9.478780 0.101591 H 9.420510 12.777782 0.150770 0.103099 H 9.074819 11.804079 16.990368 0.118081 H 7.287302 16.105187 2.354887 0.098297 H 5.517157 1.274132 16.193440 0.092822 H 5.840265 -0.721739 17.361909 0.122751 H 7.806707 -2.017930 14.138298 0.105867 H 9.371870 13.997336 16.593699 0.101670 H 8.923688 16.028391 15.563436 0.106184 H 5.598802 -2.857137 17.841143 0.110463 H 6.116470 17.383254 0.960263 0.100613 H 7.891827 8.074800 14.705481 0.095863 H 6.493429 9.698640 15.351639 0.104869 H 5.998344 10.909103 0.886672 0.104854 H 2.855858 18.579216 3.584383 0.096997 H 3.788702 16.714093 2.878993 0.105477 H 2.251333 14.312794 17.187805 0.105517 H 5.442460 12.878248 1.640524 0.100202 H 4.299421 14.756161 2.362067 0.096953 H 3.608040 12.801363 16.503955 0.092103 H 4.806666 10.989242 15.769847 0.103402 H 3.227606 5.799673 2.024629 0.089372 H 2.866281 7.782344 0.877698 0.122094 H 0.335268 8.723241 3.796179 0.100266 H 15.773231 13.169272 17.753194 0.108247 H 16.334327 14.203356 0.992571 0.117656 H 1.379289 10.290232 15.945746 0.096208 H 16.765138 9.973755 2.322579 0.103184 H 16.257893 12.002742 1.304880 0.099746 H 2.452842 8.995464 17.430115 0.103433 H 2.956612 9.994933 0.504362 0.101591 H 16.636590 11.300766 9.125188 0.103098 H 16.982281 13.281095 8.015950 0.118080 H 1.398398 14.628171 11.329305 0.098297 H 3.168543 2.751148 7.219022 0.092823 H 2.845435 0.755277 8.387491 0.122752 H 0.878993 -0.540914 5.163880 0.105868 H 16.685230 15.474353 7.619281 0.101670 H 17.133412 17.505408 6.589018 0.106184 H 3.086898 -1.380121 8.866725 0.110463 H 2.569230 15.906238 9.934681 0.100613 H 0.793873 9.551817 5.731063 0.095863 H 2.192271 11.175656 6.377221 0.104869 H 2.687356 9.432087 9.861090 0.104854 H 5.829842 17.102199 12.558801 0.096996 H 4.896998 15.237077 11.853411 0.105477 H 6.434367 15.789810 8.213387 0.105516 H 3.243240 11.401232 10.614942 0.100201 H 4.386279 13.279144 11.336485 0.096953 H 5.077660 14.278380 7.529537 0.092102 H 3.879034 12.466258 6.795429 0.103402 H 11.913306 12.033411 6.949789 0.089371 H 11.551981 10.050740 8.096720 0.122092 H 9.020968 9.109842 5.178239 0.100266 H 7.087531 1.709778 9.170060 0.108244 H 7.648627 3.629727 7.981847 0.117652 H 10.064989 4.588819 10.977508 0.096206 H 8.079438 7.859329 6.651839 0.103183 H 7.572193 5.830341 7.669538 0.099745 H 11.138542 5.883587 9.493139 0.103432 H 11.642312 7.838151 8.470056 0.101590 H 7.950890 3.578285 17.798066 0.103099 H 8.296581 4.551988 0.958468 0.118081 H 10.084098 0.250880 15.593949 0.098297 H 11.854243 15.081935 1.755396 0.092821 H 11.531135 17.077806 0.586927 0.122751 H 9.564693 18.373997 3.810538 0.105866 H 7.999530 2.358731 1.355137 0.101670 H 8.447712 0.327676 2.385400 0.106184 H 11.772598 19.213204 0.107693 0.110462 H 11.254930 -1.027187 16.988573 0.100613 H 9.479573 8.281267 3.243355 0.095863 H 10.877971 6.657427 2.597197 0.104869 H 11.373056 5.446964 17.062164 0.104854 H 14.515542 -2.223149 14.364453 0.096996 H 13.582698 -0.358026 15.069843 0.105477 H 15.120067 2.043273 0.761031 0.105516 H 11.928940 3.477819 16.308312 0.100201 H 13.071979 1.599906 15.586769 0.096953 H 13.763360 3.554704 1.444881 0.092102 H 12.564734 5.366825 2.178989 0.103403 C 14.757004 9.941848 15.563436 0.036429 C 14.953301 8.743344 16.263440 -0.210309 C 15.809711 7.837949 15.733950 0.050583 C 16.421184 8.222449 14.547532 -0.025013 C 0.962376 3.780986 0.551029 0.031137 C 0.641005 1.986088 17.792681 -0.205572 C 17.119515 5.832589 0.369746 0.035970 C 16.591424 5.468920 1.593857 -0.003275 C 16.115448 6.568091 16.374723 0.042132 C -0.029531 5.969894 16.184465 -0.149715 C 0.281417 4.758989 16.807290 -0.159634 C 16.768612 4.158934 17.649090 0.051465 C 15.540454 4.795045 17.878836 -0.141058 C 15.243403 5.952335 17.264985 -0.143868 C 0.310948 4.349910 8.369542 0.038478 C 0.083383 3.181690 9.049803 -0.204610 C 16.770350 2.169548 8.418004 0.034211 C 16.410762 2.410432 7.095175 -0.003375 C 14.703153 14.289320 11.135458 0.040502 C 14.878604 15.493163 10.426479 -0.210562 C 15.564774 16.488041 11.022380 0.040523 C 16.030328 16.219510 12.325466 -0.010496 C 16.478510 0.869724 9.100060 0.053702 C 17.296703 0.389817 10.080066 -0.149123 C 17.020498 -0.810979 10.711865 -0.144892 C 15.853140 -1.524576 10.378017 0.037107 C 15.036684 -1.074723 9.345959 -0.151471 C 15.349369 0.132752 8.708775 -0.151312 C 16.080705 6.892336 11.424434 0.024124 C 15.307678 5.904290 10.986483 -0.167718 C 14.671884 5.834960 9.753397 0.050184 C 14.975884 6.902681 8.979803 -0.051774 C 11.376530 -0.443930 6.264144 0.015342 C 11.944575 0.628035 6.696711 -0.168635 C 11.817763 1.111575 8.017745 0.048125 C 11.032576 0.336957 8.829032 -0.038657 C 13.917966 4.635980 9.306471 0.052223 C 13.761623 4.365579 7.969283 -0.137011 C 13.073716 3.243702 7.534921 -0.153660 C 12.510882 2.358081 8.457492 0.047317 C 12.677648 2.651791 9.782116 -0.132650 C 13.377715 3.744270 10.230837 -0.157741 C 6.071304 4.937203 11.359818 0.036430 C 6.267601 6.135707 10.659814 -0.210302 C 7.124011 7.041102 11.189304 0.050583 C 7.735484 6.656601 12.375722 -0.025006 C 9.648076 14.052097 8.423389 0.031138 C 9.326705 12.892963 9.130573 -0.205568 C 8.433815 12.000494 8.604672 0.035972 C 7.905724 12.364164 7.380561 -0.003271 C 7.429748 8.310960 10.548531 0.042130 C 8.656169 8.909156 10.738789 -0.149714 C 8.967117 10.120061 10.115964 -0.159633 C 8.082912 10.720117 9.274164 0.051464 C 6.854754 10.084006 9.044418 -0.141056 C 6.557703 8.926715 9.658269 -0.143868 C 8.996648 13.483173 0.604876 0.038479 C 8.769083 11.697361 17.873451 -0.204610 C 8.084650 15.663536 0.556414 0.034211 C 7.725062 15.422651 1.879243 -0.003373 C 6.017453 0.589730 15.787796 0.040500 C 6.192904 -0.614113 16.496775 -0.210567 C 6.879074 -1.608991 15.900874 0.040521 C 7.344628 -1.340460 14.597788 -0.010496 C 7.792810 14.009327 17.823194 0.053702 C 8.611003 14.489234 16.843188 -0.149123 C 8.334798 15.690029 16.211389 -0.144893 C 7.167440 16.403626 16.545237 0.037106 C 6.350984 15.953773 17.577295 -0.151470 C 6.663669 17.700331 0.265643 -0.151312 C 7.395005 7.986714 15.498820 0.024123 C 6.621978 8.974760 15.936771 -0.167719 C 5.986184 9.044091 17.169857 0.050182 C 6.290184 10.930403 -0.005385 -0.051774 C 2.690830 18.277014 2.710274 0.015341 C 3.258875 17.205048 2.277707 -0.168636 C 3.132063 16.721508 0.956673 0.048123 C 2.346876 17.496126 0.145386 -0.038657 C 5.232266 10.243071 17.616783 0.052221 C 5.075923 13.467505 1.005135 -0.137011 C 4.388016 14.589381 1.439497 -0.153660 C 3.825182 15.475002 0.516926 0.047315 C 3.991948 12.227259 17.141138 -0.132651 C 4.692015 11.134780 16.692417 -0.157742 C 2.614396 6.414219 2.385400 0.036430 C 2.418099 7.612723 1.685396 -0.210299 C 1.561689 8.518118 2.214886 0.050585 C 0.950216 8.133618 3.401304 -0.025007 C 16.409024 12.575081 17.397807 0.031137 C 16.730395 14.369979 0.156155 -0.205572 C 0.251885 10.523478 17.579090 0.035971 C 0.779976 10.887147 16.354979 -0.003273 C 1.255952 9.787976 1.574113 0.042130 C 0.029531 10.386173 1.764371 -0.149713 C 17.089983 11.597078 1.141546 -0.159633 C 0.602788 12.197133 0.299746 0.051465 C 1.830946 11.561022 0.070000 -0.141057 C 2.127996 10.403732 0.683851 -0.143868 C 17.060452 12.006157 9.579294 0.038479 C 17.288017 13.174377 8.899033 -0.204607 C 0.601050 14.186519 9.530832 0.034212 C 0.960638 13.945635 10.853661 -0.003373 C 2.668247 2.066747 6.813378 0.040499 C 2.492796 0.862904 7.522357 -0.210572 C 1.806626 -0.131974 6.926456 0.040519 C 1.341072 0.136557 5.623370 -0.010497 C 0.892890 15.486343 8.848776 0.053701 C 0.074697 15.966250 7.868770 -0.149123 C 0.350902 17.167046 7.236971 -0.144894 C 1.518260 17.880643 7.570819 0.037106 C 2.334716 17.430790 8.602877 -0.151470 C 2.022031 16.223315 9.240061 -0.151311 C 1.290695 9.463731 6.524402 0.024124 C 2.063722 10.451777 6.962353 -0.167718 C 2.699516 10.521107 8.195439 0.050183 C 2.395516 9.453386 8.969033 -0.051774 C 5.994870 16.799997 11.684692 0.015341 C 5.426825 15.728032 11.252125 -0.168635 C 5.553637 15.244492 9.931091 0.048124 C 6.338824 16.019110 9.119804 -0.038658 C 3.453434 11.720087 8.642365 0.052222 C 3.609777 11.990488 9.979553 -0.137012 C 4.297684 13.112365 10.413915 -0.153661 C 4.860518 13.997986 9.491344 0.047316 C 4.693752 13.704276 8.166720 -0.132651 C 3.993685 12.611797 7.717999 -0.157742 C 11.300096 11.418864 6.589018 0.036429 C 11.103799 10.220360 7.289022 -0.210308 C 10.247389 9.314965 6.759532 0.050584 C 9.635916 9.699466 5.573114 -0.025015 C 7.723324 2.303970 9.525447 0.031138 C 8.044695 3.463104 8.818263 -0.205573 C 8.937585 4.355573 9.344164 0.035969 C 9.465676 3.991903 10.568275 -0.003276 C 9.941652 8.045107 7.400305 0.042132 C 8.715231 7.446911 7.210047 -0.149714 C 8.404283 6.236006 7.832872 -0.159635 C 9.288488 5.635950 8.674672 0.051466 C 10.516646 6.272061 8.904418 -0.141059 C 10.813697 7.429352 8.290567 -0.143868 C 8.374752 2.872894 17.343960 0.038478 C 8.602317 4.658706 0.075385 -0.204609 C 9.286750 0.692531 17.392422 0.034212 C 9.646338 0.933416 16.069593 -0.003374 C 11.353947 15.766337 2.161040 0.040501 C 11.178496 16.970180 1.452061 -0.210566 C 10.492326 17.965058 2.047962 0.040521 C 10.026772 17.696527 3.351048 -0.010496 C 9.578590 2.346740 0.125642 0.053702 C 8.760397 1.866833 1.105648 -0.149123 C 9.036602 0.666038 1.737447 -0.144893 C 10.203960 -0.047559 1.403599 0.037107 C 11.020416 0.402294 0.371541 -0.151471 C 10.707731 -1.344264 17.683193 -0.151311 C 9.976395 8.369353 2.450016 0.024125 C 10.749422 7.381307 2.012065 -0.167717 C 11.385216 7.311976 0.778979 0.050184 C 11.081216 8.379697 0.005385 -0.051774 C 14.680570 -1.920947 15.238562 0.015342 C 14.112525 -0.848981 15.671129 -0.168635 C 14.239337 -0.365441 16.992163 0.048124 C 15.024524 -1.140059 17.803450 -0.038657 C 12.139134 6.112996 0.332053 0.052223 C 12.295477 2.888562 16.943701 -0.137011 C 12.983384 1.766686 16.509339 -0.153660 C 13.546218 0.881065 17.431910 0.047317 C 13.379452 4.128808 0.807698 -0.132650 C 12.679385 5.221287 1.256419 -0.157741 N 15.342420 10.267619 14.475736 -0.098468 N 16.172773 9.400685 13.935476 -0.122413 N 0.389119 3.495695 1.721293 -0.148108 N 16.865892 4.348340 2.231040 -0.098649 N 17.334920 4.537519 7.100560 -0.153821 N 16.655698 3.549594 6.474145 -0.107100 N 15.191289 14.077112 12.307517 -0.109879 N 15.846191 15.055677 12.932136 -0.117442 N 16.131082 7.976025 10.729814 -0.088620 N 15.724591 7.986752 9.491344 -0.179728 N 10.544440 -1.132993 7.071841 -0.126884 N 10.375937 -0.777693 8.339029 -0.168846 N 6.656720 4.611432 12.447518 -0.098466 N 7.487073 5.478365 12.987778 -0.122408 N 9.074819 14.337389 7.253125 -0.148105 N 8.180192 13.484743 6.743378 -0.098645 N 8.649220 13.295564 1.873858 -0.153821 N 7.969998 14.283489 2.500273 -0.107100 N 6.505589 0.801939 14.615737 -0.109881 N 7.160491 -0.176627 13.991118 -0.117442 N 7.445382 6.903026 16.193440 -0.088622 N 7.038891 6.892299 17.431910 -0.179728 N 1.858740 -0.344024 1.902577 -0.126884 N 1.690237 18.610776 0.635389 -0.168846 N 2.028980 6.088448 3.473100 -0.098464 N 1.198627 6.955382 4.013360 -0.122408 N 16.982281 12.860372 16.227543 -0.148106 N 0.505508 12.007727 15.717796 -0.098647 N 0.036480 11.818548 10.848276 -0.153820 N 0.715702 12.806473 11.474691 -0.107099 N 2.180111 2.278955 5.641319 -0.109882 N 1.525209 1.300390 5.016700 -0.117443 N 1.240318 8.380042 7.219022 -0.088621 N 1.646809 8.369315 8.457492 -0.179728 N 6.826960 -1.821040 10.876995 -0.126884 N 6.995463 17.133760 9.609807 -0.168846 N 10.714680 11.744635 5.501318 -0.098467 N 9.884327 10.877702 4.961058 -0.122413 N 8.296581 2.018678 10.695711 -0.148109 N 9.191208 2.871324 11.205458 -0.098651 N 8.722180 3.060503 16.074978 -0.153822 N 9.401402 2.072578 15.448563 -0.107100 N 10.865811 15.554128 3.333099 -0.109881 N 10.210909 16.532694 3.957718 -0.117443 N 9.926018 9.453041 1.755396 -0.088620 N 10.332509 9.463768 0.516926 -0.179728 N 15.512660 -2.610009 16.046259 -0.126883 N 15.681163 -2.254709 17.313447 -0.168846 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 Ag 15.017228 12.141936 13.366498 0.199230 254.473890 0.66257897E+04 0.28084842E+06 32.530469 27.477835 0.643032 1.841434 0.999119 94.992627 271.892799 0.338153 0.427325 -1.158734 0.027858 -0.003878 -0.008828 0.029480 0.007808 0.000679 0.041585 0.063164 0.164279 -0.073218 0.004727 0.068491 38.600537 23.044032 -0.877173 0.261508 59.992701 -18.119756 32.764877 0.002035 2 Ag 17.005558 9.844071 11.830437 0.177883 254.879887 0.63637676E+04 0.26623440E+06 32.268170 26.574847 1.080336 1.963522 0.998384 93.783717 264.079485 0.351802 0.416158 -1.169937 0.011243 -0.034522 -0.043967 0.057020 -0.094192 0.018937 -0.055168 0.161418 -0.082507 -0.128963 -0.018475 0.147438 39.202656 25.182426 13.825102 -6.050664 52.297587 -0.171415 40.127957 0.014681 3 Ag 16.124133 3.898574 4.311490 0.186847 271.909238 0.71172041E+04 0.30697236E+06 34.189773 28.609350 0.649064 1.836744 0.999347 95.932464 276.539581 0.329290 0.431259 -1.156648 -0.032892 -0.004078 -0.001892 0.033198 -0.006348 0.002795 0.003216 0.005627 -0.192364 -0.064324 0.025316 0.039008 40.733786 27.243885 0.641790 -1.764463 24.435820 -9.392850 70.521651 0.035989 4 Ag 0.919816 1.599031 2.807916 0.190698 257.138039 0.63203825E+04 0.26405991E+06 32.505905 26.536749 1.068872 1.963292 0.998118 93.466789 263.308953 0.350884 0.417814 -1.168367 -0.036268 -0.053239 -0.052121 0.082864 0.093652 0.025730 -0.021200 0.201441 -0.020711 -0.140484 -0.002289 0.142773 39.611074 26.083925 -16.021654 3.024137 53.020895 -0.347193 39.728401 0.015606 5 Ag 6.331528 2.737115 13.556756 0.199231 254.473944 0.66257803E+04 0.28084792E+06 32.530476 27.477819 0.643033 1.841434 0.999119 94.992562 271.892560 0.338153 0.427325 -1.158734 0.027857 0.003875 0.008826 0.029477 -0.007809 -0.000685 0.041586 0.063168 0.164290 -0.073222 0.004726 0.068495 38.600584 23.043999 0.877179 -0.261492 59.992821 -18.119819 32.764932 0.002061 6 Ag 8.319858 5.034979 15.092817 0.177885 254.879035 0.63637375E+04 0.26623280E+06 32.268085 26.574773 1.080340 1.963523 0.998384 93.783607 264.078922 0.351802 0.416158 -1.169937 0.011247 0.034522 0.043968 0.057021 0.094192 -0.018939 -0.055168 0.161422 -0.082498 -0.128965 -0.018474 0.147439 39.202571 25.182362 -13.825078 6.050644 52.297583 -0.171438 40.127768 0.014699 7 Ag 7.438433 13.934510 4.662928 0.186843 271.913298 0.71173421E+04 0.30697991E+06 34.190154 28.609671 0.649034 1.836734 0.999347 95.932993 276.542129 0.329287 0.431260 -1.156647 -0.032883 0.004079 0.001892 0.033189 0.006349 -0.002797 0.003215 0.005624 -0.192343 -0.064317 0.025313 0.039004 40.734239 27.244205 -0.641822 1.764486 24.436090 -9.392949 70.522422 0.035978 8 Ag 9.605516 16.234052 6.166502 0.190698 257.137471 0.63203725E+04 0.26405938E+06 32.505856 26.536726 1.068877 1.963294 0.998118 93.466730 263.308710 0.350884 0.417814 -1.168367 -0.036267 0.053238 0.052122 0.082862 -0.093651 -0.025730 -0.021200 0.201442 -0.020714 -0.140483 -0.002290 0.142773 39.610984 26.083886 16.021608 -3.024126 53.020778 -0.347193 39.728288 0.015600 9 Ag 2.354172 4.214131 4.582338 0.199232 254.473796 0.66257771E+04 0.28084775E+06 32.530460 27.477809 0.643035 1.841435 0.999119 94.992556 271.892514 0.338153 0.427325 -1.158734 -0.027856 0.003875 0.008829 0.029477 0.007812 0.000692 0.041587 0.063168 0.164286 -0.073222 0.004727 0.068495 38.600564 23.044000 -0.877172 0.261489 59.992801 -18.119800 32.764890 0.002050 10 Ag 0.365842 6.511996 6.118399 0.177884 254.879141 0.63637444E+04 0.26623316E+06 32.268098 26.574789 1.080343 1.963524 0.998384 93.783628 264.079031 0.351802 0.416158 -1.169937 -0.011246 0.034522 0.043969 0.057022 -0.094189 0.018938 -0.055167 0.161424 -0.082498 -0.128963 -0.018473 0.147436 39.202577 25.182357 13.825080 -6.050607 52.297631 -0.171402 40.127742 0.014690 11 Ag 1.247267 12.457493 13.637346 0.186844 271.911976 0.71172952E+04 0.30697735E+06 34.190032 28.609564 0.649042 1.836737 0.999347 95.932803 276.541240 0.329288 0.431260 -1.156647 0.032887 0.004080 0.001893 0.033193 -0.006352 0.002798 0.003215 0.005626 -0.192349 -0.064319 0.025310 0.039009 40.734106 27.244103 0.641838 -1.764518 24.436003 -9.392923 70.522211 0.035988 12 Ag 16.451584 14.757036 15.140920 0.190697 257.137282 0.63203676E+04 0.26405911E+06 32.505837 26.536712 1.068879 1.963294 0.998118 93.466717 263.308617 0.350884 0.417814 -1.168367 0.036267 0.053237 0.052123 0.082863 0.093649 0.025729 -0.021199 0.201448 -0.020711 -0.140484 -0.002289 0.142773 39.610960 26.083858 -16.021586 3.024122 53.020781 -0.347200 39.728240 0.015604 13 Ag 11.039872 13.618952 4.392080 0.199230 254.474013 0.66257886E+04 0.28084837E+06 32.530480 27.477834 0.643032 1.841434 0.999119 94.992609 271.892754 0.338153 0.427325 -1.158734 -0.027858 -0.003877 -0.008827 0.029479 -0.007809 -0.000684 0.041587 0.063164 0.164281 -0.073219 0.004726 0.068493 38.600568 23.044044 0.877183 -0.261503 59.992775 -18.119793 32.764885 0.002023 14 Ag 9.051542 11.321088 2.856019 0.177883 254.880257 0.63637761E+04 0.26623485E+06 32.268202 26.574866 1.080334 1.963521 0.998384 93.783761 264.079684 0.351801 0.416158 -1.169937 -0.011243 -0.034521 -0.043967 0.057020 0.094190 -0.018938 -0.055167 0.161418 -0.082507 -0.128962 -0.018475 0.147437 39.202706 25.182452 -13.825138 6.050677 52.297719 -0.171476 40.127947 0.014672 15 Ag 9.932967 2.421557 13.285908 0.186850 271.903884 0.71170260E+04 0.30696263E+06 34.189278 28.608940 0.649096 1.836756 0.999347 95.931752 276.536218 0.329293 0.431257 -1.156650 0.032902 -0.004083 -0.001893 0.033209 0.006346 -0.002797 0.003218 0.005633 -0.192380 -0.064329 0.025319 0.039010 40.733206 27.243474 -0.641804 1.764462 24.435472 -9.392756 70.520674 0.035999 16 Ag 7.765884 0.122015 11.782334 0.190698 257.136466 0.63203368E+04 0.26405748E+06 32.505752 26.536633 1.068884 1.963296 0.998118 93.466622 263.308080 0.350885 0.417814 -1.168367 0.036270 -0.053239 -0.052121 0.082865 -0.093652 -0.025729 -0.021200 0.201447 -0.020718 -0.140485 -0.002291 0.142776 39.610873 26.083784 16.021541 -3.024138 53.020634 -0.347251 39.728202 0.015610 17 H 14.143794 10.556394 15.924207 0.089372 1.436058 0.10902401E+02 0.11491245E+03 2.067649 1.906353 -1.023907 2.381994 0.996849 3.678090 10.450724 0.464885 1.250016 -0.717637 -0.031870 0.027044 0.019385 0.046074 -0.011613 -0.017793 -0.004643 0.001695 -0.000526 -0.023355 0.003636 0.019719 2.141327 2.293993 -0.641609 -0.328148 2.317297 0.285907 1.812691 0.000782 18 H 14.505119 8.573723 17.071138 0.122093 1.188491 0.91317479E+01 0.92404944E+02 1.837727 1.759160 -1.031007 2.389601 0.997590 3.529823 9.941464 0.476296 1.270832 -0.712153 -0.014190 -0.009807 0.032703 0.036973 -0.010923 -0.017952 -0.005618 -0.007172 0.014080 -0.024962 0.006548 0.018414 1.850317 1.741326 0.051040 -0.338613 1.712455 -0.221319 2.097169 -0.001162 19 H 17.036132 7.632826 14.152657 0.100266 1.267965 0.97059488E+01 0.10002860E+03 1.937990 1.823957 -1.239100 2.287538 0.994661 3.721967 10.684809 0.462378 1.285353 -0.707972 0.028979 -0.029127 -0.014170 0.043462 -0.009924 -0.009219 0.001856 -0.002327 -0.002923 -0.012875 -0.001603 0.014478 1.972508 1.779692 -0.347154 -0.178229 1.997870 0.210227 2.139962 0.000060 20 H 1.598169 3.186795 0.195642 0.108245 1.335119 0.97064069E+01 0.99621743E+02 1.998135 1.820733 -0.961522 2.429855 0.997834 3.492308 9.870656 0.465956 1.280753 -0.711543 0.029872 -0.029967 -0.022302 0.047830 -0.011555 -0.013572 -0.003959 0.000786 0.018913 -0.020675 0.003799 0.016876 2.108463 2.236634 -0.717219 -0.319456 2.365094 0.294534 1.723662 -0.000055 21 H 1.037073 2.152711 16.956265 0.117653 1.217813 0.93727301E+01 0.94650360E+02 1.809548 1.736981 -1.041146 2.381016 0.997566 3.438369 9.407589 0.502452 1.207133 -0.727562 0.009498 0.006841 -0.034615 0.036541 -0.013062 -0.014187 -0.003653 -0.007084 0.022487 -0.023370 0.006181 0.017189 1.809220 1.609303 -0.021452 -0.316123 1.686054 -0.143896 2.132304 0.003094 22 H 15.992111 6.065835 2.003090 0.096206 1.381009 0.11317515E+02 0.12185000E+03 2.093059 2.004682 -1.321145 2.247307 0.992726 3.965986 11.840912 0.427229 1.331592 -0.698021 -0.024595 0.030006 0.014652 0.041472 -0.012014 -0.008423 0.001429 -0.012013 -0.005942 -0.015693 -0.000619 0.016311 2.110600 2.167005 -0.413174 -0.167036 2.218931 0.108690 1.945863 0.000225 23 H 0.606262 6.382312 15.626257 0.103184 1.228729 0.93933501E+01 0.94953524E+02 1.822785 1.738300 -1.017865 2.385225 0.997412 3.492983 9.575890 0.502291 1.206313 -0.727357 0.027481 0.016448 -0.018242 0.036858 -0.004183 -0.012761 -0.010834 0.010632 -0.021629 -0.021095 0.004962 0.016133 1.848363 1.812670 0.197516 -0.254059 1.826302 -0.384975 1.906118 -0.000185 24 H 1.113507 4.353325 16.643956 0.099745 1.273015 0.99356766E+01 0.10222300E+03 1.889994 1.806351 -1.020361 2.377992 0.997540 3.620228 10.131306 0.483411 1.231511 -0.721003 0.031011 -0.013385 -0.007234 0.034542 -0.002714 -0.014421 -0.008735 0.006310 -0.028796 -0.021218 0.004862 0.016356 1.906039 2.204784 -0.397583 -0.083616 1.928733 -0.045111 1.584600 0.000290 25 H 14.918558 7.360603 0.518721 0.103432 1.219761 0.92087936E+01 0.94085031E+02 1.911597 1.792689 -1.258457 2.273418 0.993780 3.818770 11.075718 0.458089 1.308696 -0.701652 -0.024079 -0.013162 0.020213 0.034082 -0.006170 -0.009315 -0.006549 0.000558 -0.006510 -0.014993 0.005834 0.009159 1.967979 2.149607 0.361524 -0.335411 1.951354 -0.424477 1.802975 0.000545 26 H 14.414788 6.361134 17.444474 0.101591 1.118951 0.84530372E+01 0.84095592E+02 1.773554 1.695006 -0.962808 2.409801 0.997616 3.604179 10.141316 0.483042 1.274562 -0.709988 -0.030772 0.014182 0.009042 0.035068 -0.005690 -0.009718 -0.008321 0.006061 -0.017231 -0.017184 0.005676 0.011508 1.793532 2.200584 -0.269246 -0.124311 1.775090 -0.073760 1.404922 -0.000308 27 H 0.734810 5.055301 8.823648 0.103100 1.390565 0.10383113E+02 0.10903154E+03 2.091118 1.910151 -1.178352 2.326673 0.994442 3.718128 10.840599 0.442632 1.317769 -0.702257 0.017774 0.033276 0.026040 0.045840 0.003954 0.009795 -0.001805 -0.010468 0.038952 -0.016377 -0.000028 0.016405 2.204615 1.931244 0.562755 0.217700 2.795737 0.494256 1.886864 0.000218 28 H 0.389119 3.074972 9.932886 0.118081 1.213878 0.94994763E+01 0.96431183E+02 1.819103 1.760322 -1.022356 2.389212 0.997804 3.466534 9.567006 0.493256 1.223252 -0.723813 0.009318 -0.005751 0.034533 0.036228 0.011487 0.013072 -0.000965 -0.016953 0.031550 -0.023890 0.006420 0.017470 1.808353 1.531020 -0.009462 0.225938 1.714566 -0.103376 2.179472 0.003143 29 H 15.973002 1.727896 6.619531 0.098298 1.333618 0.10871762E+02 0.11593888E+03 2.048385 1.967997 -1.286201 2.265367 0.993196 3.925350 11.682887 0.429929 1.335920 -0.697106 -0.017771 -0.034179 -0.018746 0.042842 0.009420 0.005992 0.003669 -0.018552 0.000060 -0.014496 -0.000909 0.015405 2.061854 1.932274 0.347784 0.126461 2.299045 0.198206 1.954242 0.000378 30 H 14.202857 13.604919 10.729814 0.092820 1.348578 0.10017948E+02 0.10340416E+03 1.982689 1.826685 -0.999758 2.399646 0.997198 3.597147 10.122006 0.475081 1.249049 -0.717611 -0.026960 -0.032865 -0.022829 0.048250 0.011373 0.016164 -0.000187 -0.010175 0.013829 -0.022339 0.003540 0.018799 2.060146 2.047073 0.583588 0.305753 2.355578 0.351895 1.777787 0.000614 31 H 14.525965 15.600790 9.561345 0.122750 1.169644 0.89572056E+01 0.90056407E+02 1.807373 1.733522 -1.029146 2.391568 0.997729 3.485684 9.733894 0.484224 1.258107 -0.715105 -0.010526 0.008306 -0.033843 0.036402 0.010296 0.015823 -0.002056 -0.012918 0.024725 -0.023468 0.005394 0.018074 1.816171 1.644336 0.001802 0.292582 1.671804 -0.172164 2.132373 -0.001230 32 H 16.492407 16.896981 12.784956 0.105866 1.332908 0.10469497E+02 0.11013800E+03 2.022922 1.911818 -1.244778 2.291708 0.994218 3.754486 10.947233 0.444730 1.309177 -0.703589 0.021882 0.033396 0.019790 0.044562 0.009221 0.006967 0.004586 -0.010102 0.001062 -0.012043 -0.002429 0.014472 2.048640 1.740383 0.318187 0.084787 2.229920 0.268886 2.175617 0.000256 33 H 0.686170 0.881714 10.329555 0.101670 1.254976 0.98337122E+01 0.10086671E+03 1.872472 1.798325 -0.961227 2.408638 0.997971 3.570203 9.961069 0.484201 1.233247 -0.721082 0.028603 0.017048 0.010943 0.035050 0.005219 0.016309 -0.006511 0.002233 -0.011085 -0.020319 0.004039 0.016280 1.878662 2.061188 0.390766 0.126614 1.991537 0.000272 1.583262 0.000144 34 H 0.237988 -1.149341 11.359818 0.106183 1.225055 0.94081237E+01 0.95366288E+02 1.838969 1.756199 -0.980354 2.405208 0.997791 3.493557 9.665354 0.491517 1.229350 -0.722210 0.028058 -0.012561 0.024189 0.039117 0.006815 0.015402 -0.008872 0.005215 -0.008016 -0.021348 0.004954 0.016394 1.862133 1.785112 -0.165745 0.275954 1.808580 -0.386457 1.992707 -0.000181 35 H 14.284502 17.736188 9.082111 0.110462 1.103568 0.83783853E+01 0.83221475E+02 1.766542 1.696547 -0.950281 2.423420 0.998166 3.538630 9.969828 0.478661 1.288257 -0.707640 -0.030773 -0.019177 -0.012225 0.038264 0.008652 0.013405 -0.005998 0.003696 -0.008595 -0.019075 0.004322 0.014753 1.779887 2.043416 0.312147 0.195080 1.842648 -0.038177 1.453598 -0.000343 36 H 14.802170 0.449829 8.014155 0.100613 1.182932 0.90470246E+01 0.92469714E+02 1.900871 1.797903 -1.390975 2.209738 0.992006 3.950032 11.641185 0.447254 1.339856 -0.694171 -0.021730 0.011474 -0.026022 0.035791 0.006371 0.010124 -0.008542 -0.001323 0.001129 -0.016802 0.006194 0.010608 1.947091 2.063657 -0.240916 0.397232 1.853731 -0.403728 1.923884 0.000948 37 H 16.577527 6.804250 12.217773 0.095863 1.325013 0.92265036E+01 0.93512789E+02 1.975989 1.760989 -0.999336 2.398291 0.997278 3.576276 10.047913 0.479474 1.260397 -0.714327 0.024888 -0.008835 0.031471 0.041084 0.005391 0.014138 -0.010986 -0.007881 0.003614 -0.021285 0.005496 0.015789 2.106271 1.820813 0.123573 0.677265 1.605362 0.220260 2.892639 0.000366 38 H 15.179129 5.180411 11.571615 0.104869 1.192324 0.91714779E+01 0.92203508E+02 1.788196 1.719430 -0.970953 2.407060 0.998098 3.473110 9.510541 0.504008 1.208817 -0.726624 -0.006901 -0.025610 0.021833 0.034354 0.008239 0.009011 -0.009607 -0.009567 0.023990 -0.019441 0.004358 0.015083 1.790205 1.540927 0.265343 0.008598 2.035667 -0.257265 1.794021 0.001770 39 H 14.684044 6.923980 8.087746 0.104854 1.399459 0.11050241E+02 0.11792348E+03 2.100055 1.973797 -1.197702 2.310795 0.994699 3.799959 11.189309 0.434123 1.322101 -0.701288 -0.017787 -0.002252 -0.037514 0.041578 0.005436 0.011129 -0.005471 -0.003997 0.026599 -0.016255 0.001189 0.015066 2.136835 1.911578 0.101196 0.338297 1.887779 0.036706 2.611148 0.000004 40 H 11.541558 -0.746132 5.390035 0.096996 1.341418 0.93653343E+01 0.95289547E+02 1.988441 1.770420 -1.095052 2.349365 0.996510 3.627139 10.215758 0.479649 1.255049 -0.714977 0.014358 -0.008239 -0.038622 0.042020 0.006831 -0.015552 0.000649 -0.004609 0.025394 -0.018593 -0.000123 0.018716 2.129010 1.554975 0.114694 0.088496 1.839442 0.687148 2.992614 0.000067 41 H 12.474402 1.118990 6.095425 0.105477 1.217904 0.92711626E+01 0.93965539E+02 1.852707 1.757499 -0.994183 2.396089 0.997952 3.561059 9.965833 0.483709 1.249359 -0.716763 0.014325 0.016699 -0.022146 0.031217 0.008177 -0.005584 0.002630 -0.010871 0.034948 -0.016971 0.003983 0.012988 1.874880 1.840614 0.437799 -0.218271 1.934493 -0.152723 1.849533 0.002145 42 H 10.937033 0.566257 9.735449 0.105516 1.320403 0.10078176E+02 0.10566215E+03 2.054493 1.908101 -1.264135 2.284140 0.993187 3.841076 11.406843 0.431237 1.354728 -0.693335 -0.003027 0.012967 0.037491 0.039786 0.005243 -0.002380 0.001981 -0.005432 0.024288 -0.010459 0.001828 0.008631 2.114842 1.804178 0.059279 -0.223913 1.886927 0.381222 2.653420 0.000023 43 H 14.128160 4.954835 7.333894 0.100201 1.325308 0.10471185E+02 0.11062351E+03 2.039854 1.929100 -1.238906 2.283017 0.993307 3.908944 11.579434 0.435020 1.332738 -0.697524 0.013844 0.021938 -0.023707 0.035142 0.008908 0.002453 -0.003300 -0.011066 0.020651 -0.014587 0.005608 0.008978 2.088880 1.948519 0.368557 -0.287339 2.225767 -0.298407 2.092353 0.000450 44 H 12.985121 3.076923 6.612351 0.096953 1.338632 0.10517030E+02 0.11034738E+03 1.992396 1.887036 -1.143081 2.319440 0.996359 3.787342 10.893786 0.459768 1.269692 -0.711669 -0.007201 -0.002745 -0.033525 0.034399 0.010447 0.004900 -0.002457 -0.010074 0.030638 -0.017769 0.006437 0.011332 2.025298 1.673344 0.156531 0.137046 1.851689 0.259038 2.550860 0.001772 45 H 12.293740 2.077687 10.419299 0.092103 1.340679 0.10502146E+02 0.11089627E+03 2.041575 1.919941 -1.213483 2.285769 0.994217 3.946734 11.641732 0.440695 1.316222 -0.700562 -0.011819 -0.022086 0.022780 0.033859 0.010985 0.003223 -0.002668 -0.011473 0.020908 -0.016605 0.007447 0.009157 2.094255 1.998996 0.414024 -0.305106 2.168701 -0.314408 2.115069 0.001040 46 H 13.492366 3.889809 11.153407 0.103403 1.271340 0.97781996E+01 0.10047872E+03 1.909826 1.808576 -1.019891 2.381564 0.997663 3.625280 10.231009 0.475166 1.254429 -0.715709 0.006155 0.002972 0.034901 0.035564 0.010903 0.003256 -0.002471 -0.013802 0.034570 -0.019198 0.007072 0.012125 1.937765 1.672270 0.178342 0.139095 1.679838 0.226298 2.461189 0.001157 47 H 5.458094 4.322656 10.999047 0.089374 1.436042 0.10902250E+02 0.11491041E+03 2.067630 1.906337 -1.023893 2.382002 0.996849 3.678064 10.450614 0.464888 1.250013 -0.717638 -0.031869 -0.027044 -0.019386 0.046074 0.011613 0.017793 -0.004642 0.001695 -0.000524 -0.023354 0.003636 0.019719 2.141307 2.293971 0.641601 0.328143 2.317276 0.285903 1.812675 0.000787 48 H 5.819419 6.305327 9.852116 0.122095 1.188473 0.91315689E+01 0.92402659E+02 1.837708 1.759143 -1.030987 2.389613 0.997590 3.529787 9.941330 0.476298 1.270831 -0.712153 -0.014189 0.009806 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2.381021 0.997566 3.438350 9.407514 0.502455 1.207131 -0.727562 0.009498 -0.006841 0.034616 0.036541 0.013062 0.014187 -0.003653 -0.007084 0.022488 -0.023370 0.006181 0.017189 1.809207 1.609292 0.021451 0.316119 1.686042 -0.143894 2.132287 0.003090 52 H 7.306411 11.767248 6.971328 0.096207 1.381007 0.11317502E+02 0.12184986E+03 2.093059 2.004683 -1.321152 2.247305 0.992726 3.965987 11.840926 0.427228 1.331594 -0.698021 -0.024595 -0.030006 -0.014653 0.041473 0.012014 0.008423 0.001429 -0.012013 -0.005943 -0.015692 -0.000619 0.016311 2.110600 2.167005 0.413174 0.167035 2.218931 0.108689 1.945863 0.000224 53 H 9.291962 8.496738 11.296997 0.103184 1.228724 0.93933002E+01 0.94952887E+02 1.822780 1.738295 -1.017858 2.385229 0.997412 3.492974 9.575857 0.502292 1.206313 -0.727357 0.027481 -0.016448 0.018242 0.036858 0.004183 0.012761 -0.010834 0.010632 -0.021629 -0.021096 0.004962 0.016133 1.848358 1.812665 -0.197515 0.254058 1.826296 -0.384973 1.906113 -0.000185 54 H 9.799207 10.525726 10.279298 0.099745 1.273021 0.99357392E+01 0.10222383E+03 1.890001 1.806358 -1.020371 2.377987 0.997540 3.620238 10.131349 0.483410 1.231512 -0.721002 0.031011 0.013385 0.007234 0.034543 0.002714 0.014421 -0.008735 0.006310 -0.028796 -0.021219 0.004862 0.016356 1.906046 2.204792 0.397585 0.083617 1.928740 -0.045111 1.584606 0.000286 55 H 6.232858 10.472480 8.455697 0.103433 1.219760 0.92087932E+01 0.94085059E+02 1.911599 1.792691 -1.258458 2.273417 0.993780 3.818773 11.075741 0.458088 1.308698 -0.701651 -0.024079 0.013162 -0.020214 0.034083 0.006170 0.009315 -0.006549 0.000558 -0.006510 -0.014993 0.005834 0.009159 1.967981 2.149610 -0.361524 0.335411 1.951355 -0.424477 1.802977 0.000545 56 H 5.729088 8.517916 9.478780 0.101591 1.118949 0.84530270E+01 0.84095465E+02 1.773553 1.695005 -0.962807 2.409802 0.997616 3.604176 10.141306 0.483042 1.274563 -0.709988 -0.030772 -0.014182 -0.009042 0.035068 0.005690 0.009718 -0.008321 0.006062 -0.017232 -0.017184 0.005676 0.011508 1.793531 2.200582 0.269246 0.124311 1.775088 -0.073760 1.404922 -0.000305 57 H 9.420510 12.777782 0.150770 0.103099 1.390569 0.10383150E+02 0.10903205E+03 2.091124 1.910155 -1.178356 2.326671 0.994442 3.718134 10.840626 0.442631 1.317770 -0.702256 0.017774 -0.033276 -0.026040 0.045840 -0.003954 -0.009795 -0.001805 -0.010468 0.038952 -0.016377 -0.000028 0.016405 2.204621 1.931249 -0.562757 -0.217701 2.795744 0.494258 1.886869 0.000216 58 H 9.074819 11.804079 16.990368 0.118081 1.213877 0.94994643E+01 0.96431054E+02 1.819104 1.760323 -1.022351 2.389214 0.997805 3.466531 9.567005 0.493255 1.223255 -0.723812 0.009318 0.005751 -0.034533 0.036227 -0.011486 -0.013072 -0.000965 -0.016952 0.031549 -0.023889 0.006420 0.017469 1.808354 1.531021 0.009462 -0.225938 1.714567 -0.103376 2.179474 0.003141 59 H 7.287302 16.105187 2.354887 0.098297 1.333622 0.10871799E+02 0.11593941E+03 2.048390 1.968002 -1.286205 2.265365 0.993196 3.925361 11.682934 0.429928 1.335921 -0.697106 -0.017771 0.034179 0.018746 0.042842 -0.009420 -0.005992 0.003669 -0.018552 0.000060 -0.014496 -0.000909 0.015405 2.061859 1.932279 -0.347786 -0.126461 2.299051 0.198207 1.954247 0.000377 60 H 5.517157 1.274132 16.193440 0.092822 1.348588 0.10018059E+02 0.10340571E+03 1.982709 1.826702 -0.999783 2.399636 0.997197 3.597167 10.122121 0.475075 1.249060 -0.717608 -0.026960 0.032866 0.022829 0.048251 -0.011374 -0.016164 -0.000187 -0.010175 0.013830 -0.022339 0.003540 0.018800 2.060167 2.047093 -0.583596 -0.305756 2.355605 0.351898 1.777804 0.000617 61 H 5.840265 -0.721739 17.361909 0.122751 1.169679 0.89575519E+01 0.90060838E+02 1.807412 1.733559 -1.029201 2.391540 0.997728 3.485752 9.734163 0.484217 1.258111 -0.715104 -0.010526 -0.008306 0.033844 0.036404 -0.010297 -0.015825 -0.002056 -0.012921 0.024727 -0.023472 0.005396 0.018076 1.816210 1.644370 -0.001802 -0.292591 1.671840 -0.172170 2.132421 -0.001229 62 H 7.806707 -2.017930 14.138298 0.105867 1.332902 0.10469441E+02 0.11013727E+03 2.022917 1.911813 -1.244792 2.291704 0.994217 3.754477 10.947204 0.444730 1.309178 -0.703588 0.021883 -0.033396 -0.019790 0.044563 -0.009221 -0.006966 0.004585 -0.010101 0.001061 -0.012043 -0.002429 0.014472 2.048635 1.740380 -0.318185 -0.084786 2.229913 0.268885 2.175613 0.000256 63 H 9.371870 13.997336 16.593699 0.101670 1.254968 0.98336297E+01 0.10086564E+03 1.872464 1.798318 -0.961218 2.408643 0.997971 3.570188 9.961014 0.484202 1.233247 -0.721082 0.028604 -0.017048 -0.010943 0.035051 -0.005220 -0.016309 -0.006511 0.002233 -0.011086 -0.020319 0.004039 0.016280 1.878655 2.061180 -0.390765 -0.126613 1.991530 0.000273 1.583256 0.000143 64 H 8.923688 16.028391 15.563436 0.106184 1.225051 0.94080833E+01 0.95365744E+02 1.838962 1.756193 -0.980360 2.405205 0.997791 3.493551 9.665320 0.491519 1.229347 -0.722210 0.028058 0.012561 -0.024189 0.039117 -0.006815 -0.015402 -0.008872 0.005216 -0.008016 -0.021349 0.004954 0.016395 1.862126 1.785105 0.165744 -0.275952 1.808573 -0.386454 1.992698 -0.000181 65 H 5.598802 -2.857137 17.841143 0.110463 1.103571 0.83784260E+01 0.83222055E+02 1.766551 1.696556 -0.950288 2.423416 0.998166 3.538646 9.969913 0.478658 1.288265 -0.707639 -0.030773 0.019178 0.012225 0.038265 -0.008651 -0.013406 -0.005999 0.003695 -0.008595 -0.019076 0.004322 0.014753 1.779897 2.043426 -0.312149 -0.195082 1.842659 -0.038178 1.453605 -0.000343 66 H 6.116470 17.383254 0.960263 0.100613 1.182934 0.90470496E+01 0.92470093E+02 1.900878 1.797909 -1.390981 2.209735 0.992005 3.950045 11.641255 0.447252 1.339861 -0.694170 -0.021730 -0.011474 0.026023 0.035791 -0.006371 -0.010124 -0.008542 -0.001323 0.001128 -0.016802 0.006194 0.010608 1.947098 2.063665 0.240918 -0.397234 1.853739 -0.403731 1.923892 0.000948 67 H 7.891827 8.074800 14.705481 0.095863 1.325020 0.92265688E+01 0.93513649E+02 1.976000 1.760997 -0.999345 2.398286 0.997278 3.576289 10.047972 0.479472 1.260400 -0.714326 0.024889 0.008835 -0.031471 0.041084 -0.005391 -0.014138 -0.010986 -0.007881 0.003614 -0.021285 0.005496 0.015789 2.106283 1.820822 -0.123575 -0.677271 1.605371 0.220263 2.892656 0.000367 68 H 6.493429 9.698640 15.351639 0.104869 1.192337 0.91716156E+01 0.92205336E+02 1.788217 1.719449 -0.970965 2.407054 0.998098 3.473137 9.510671 0.504002 1.208826 -0.726622 -0.006901 0.025611 -0.021833 0.034354 -0.008240 -0.009012 -0.009607 -0.009567 0.023991 -0.019442 0.004358 0.015084 1.790226 1.540944 -0.265349 -0.008599 2.035693 -0.257268 1.794041 0.001771 69 H 5.998344 10.909103 0.886672 0.104854 1.399458 0.11050238E+02 0.11792346E+03 2.100056 1.973798 -1.197706 2.310793 0.994699 3.799960 11.189319 0.434123 1.322103 -0.701288 -0.017787 0.002252 0.037514 0.041578 -0.005436 -0.011130 -0.005471 -0.003997 0.026598 -0.016255 0.001189 0.015066 2.136836 1.911579 -0.101196 -0.338297 1.887781 0.036705 2.611148 0.000006 70 H 2.855858 18.579216 3.584383 0.096997 1.341430 0.93654319E+01 0.95290879E+02 1.988460 1.770435 -1.095068 2.349358 0.996510 3.627162 10.215873 0.479644 1.255057 -0.714975 0.014358 0.008239 0.038623 0.042021 -0.006831 0.015552 0.000649 -0.004609 0.025394 -0.018593 -0.000123 0.018716 2.129032 1.554988 -0.114696 -0.088498 1.839460 0.687159 2.992647 0.000067 71 H 3.788702 16.714093 2.878993 0.105477 1.217922 0.92713470E+01 0.93968011E+02 1.852736 1.757524 -0.994199 2.396081 0.997951 3.561098 9.966021 0.483702 1.249370 -0.716760 0.014325 -0.016699 0.022146 0.031217 -0.008177 0.005584 0.002630 -0.010872 0.034949 -0.016972 0.003984 0.012988 1.874910 1.840642 -0.437810 0.218275 1.934525 -0.152725 1.849562 0.002144 72 H 2.251333 14.312794 17.187805 0.105517 1.320405 0.10078206E+02 0.10566260E+03 2.054499 1.908107 -1.264145 2.284135 0.993187 3.841091 11.406917 0.431235 1.354733 -0.693334 -0.003026 -0.012967 -0.037491 0.039786 -0.005243 0.002380 0.001981 -0.005432 0.024286 -0.010459 0.001828 0.008631 2.114849 1.804184 -0.059280 0.223914 1.886933 0.381223 2.653429 0.000022 73 H 5.442460 12.878248 1.640524 0.100202 1.325313 0.10471246E+02 0.11062436E+03 2.039862 1.929107 -1.238918 2.283012 0.993307 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0.103402 1.271365 0.97784608E+01 0.10048226E+03 1.909865 1.808611 -1.019910 2.381555 0.997663 3.625332 10.231260 0.475156 1.254444 -0.715705 0.006155 -0.002972 -0.034901 0.035564 -0.010903 -0.003257 -0.002471 -0.013802 0.034569 -0.019198 0.007073 0.012125 1.937807 1.672302 -0.178348 -0.139099 1.679871 0.226306 2.461247 0.001157 77 H 3.227606 5.799673 2.024629 0.089372 1.436039 0.10902210E+02 0.11490980E+03 2.067621 1.906328 -1.023880 2.382006 0.996849 3.678058 10.450563 0.464891 1.250006 -0.717640 0.031869 -0.027043 -0.019386 0.046074 -0.011613 -0.017793 -0.004643 0.001695 -0.000525 -0.023354 0.003636 0.019719 2.141297 2.293960 -0.641597 -0.328142 2.317263 0.285902 1.812667 0.000784 78 H 2.866281 7.782344 0.877698 0.122094 1.188451 0.91313451E+01 0.92399783E+02 1.837683 1.759120 -1.030952 2.389631 0.997591 3.529744 9.941160 0.476302 1.270830 -0.712154 0.014189 0.009806 -0.032702 0.036972 -0.010922 -0.017950 -0.005617 -0.007170 0.014080 -0.024959 0.006547 0.018412 1.850272 1.741285 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0.91715279E+01 0.92204218E+02 1.788208 1.719440 -0.970954 2.407060 0.998098 3.473122 9.510612 0.504003 1.208825 -0.726622 0.006901 0.025611 -0.021832 0.034354 0.008239 0.009011 -0.009607 -0.009567 0.023990 -0.019441 0.004358 0.015083 1.790216 1.540936 0.265346 0.008598 2.035681 -0.257267 1.794032 0.001769 99 H 2.687356 9.432087 9.861090 0.104854 1.399462 0.11050273E+02 0.11792392E+03 2.100059 1.973801 -1.197706 2.310793 0.994699 3.799966 11.189339 0.434123 1.322102 -0.701288 0.017787 0.002252 0.037514 0.041578 0.005436 0.011129 -0.005471 -0.003997 0.026598 -0.016255 0.001189 0.015066 2.136839 1.911581 0.101196 0.338297 1.887783 0.036706 2.611153 0.000008 100 H 5.829842 17.102199 12.558801 0.096996 1.341424 0.93653791E+01 0.95290156E+02 1.988450 1.770427 -1.095058 2.349363 0.996510 3.627149 10.215808 0.479647 1.255053 -0.714976 -0.014358 0.008239 0.038622 0.042021 0.006831 -0.015552 0.000649 -0.004609 0.025394 -0.018593 -0.000123 0.018716 2.129020 1.554981 0.114695 0.088497 1.839450 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-0.011066 0.020650 -0.014586 0.005608 0.008978 2.088886 1.948525 0.368559 -0.287341 2.225773 -0.298409 2.092359 0.000452 104 H 4.386279 13.279144 11.336485 0.096953 1.338641 0.10517124E+02 0.11034868E+03 1.992410 1.887047 -1.143091 2.319435 0.996359 3.787361 10.893875 0.459765 1.269696 -0.711668 0.007201 0.002745 0.033525 0.034399 0.010447 0.004900 -0.002457 -0.010074 0.030638 -0.017769 0.006437 0.011332 2.025311 1.673354 0.156533 0.137047 1.851701 0.259041 2.550879 0.001773 105 H 5.077660 14.278380 7.529537 0.092102 1.340697 0.10502340E+02 0.11089893E+03 2.041600 1.919963 -1.213505 2.285757 0.994217 3.946780 11.641932 0.440691 1.316228 -0.700561 0.011819 0.022086 -0.022780 0.033859 0.010985 0.003223 -0.002668 -0.011473 0.020905 -0.016604 0.007447 0.009157 2.094281 1.999020 0.414032 -0.305111 2.168729 -0.314413 2.115095 0.001039 106 H 3.879034 12.466258 6.795429 0.103402 1.271367 0.97784793E+01 0.10048251E+03 1.909868 1.808614 -1.019908 2.381555 0.997663 3.625334 10.231272 0.475155 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0.93963816E+02 1.852686 1.757480 -0.994177 2.396092 0.997952 3.561032 9.965697 0.483715 1.249349 -0.716765 -0.014325 0.016699 -0.022146 0.031217 -0.008177 0.005584 0.002630 -0.010870 0.034948 -0.016971 0.003983 0.012988 1.874858 1.840592 -0.437790 0.218267 1.934469 -0.152721 1.849513 0.002146 132 H 15.120067 2.043273 0.761031 0.105516 1.320407 0.10078224E+02 0.10566280E+03 2.054500 1.908107 -1.264141 2.284136 0.993187 3.841090 11.406905 0.431236 1.354731 -0.693335 0.003027 0.012967 0.037491 0.039785 -0.005243 0.002380 0.001981 -0.005432 0.024286 -0.010459 0.001828 0.008631 2.114849 1.804184 -0.059280 0.223914 1.886933 0.381223 2.653430 0.000023 133 H 11.928940 3.477819 16.308312 0.100201 1.325305 0.10471152E+02 0.11062304E+03 2.039849 1.929095 -1.238901 2.283020 0.993307 3.908934 11.579386 0.435022 1.332736 -0.697525 -0.013844 0.021938 -0.023708 0.035142 -0.008908 -0.002453 -0.003301 -0.011067 0.020652 -0.014587 0.005608 0.008979 2.088875 1.948514 -0.368556 0.287338 2.225762 -0.298407 2.092348 0.000452 134 H 13.071979 1.599906 15.586769 0.096953 1.338618 0.10516878E+02 0.11034530E+03 1.992376 1.887018 -1.143070 2.319446 0.996360 3.787312 10.893648 0.459772 1.269686 -0.711670 0.007201 -0.002745 -0.033525 0.034399 -0.010447 -0.004899 -0.002457 -0.010074 0.030640 -0.017769 0.006437 0.011332 2.025277 1.673328 -0.156528 -0.137043 1.851671 0.259034 2.550831 0.001773 135 H 13.763360 3.554704 1.444881 0.092102 1.340690 0.10502259E+02 0.11089782E+03 2.041590 1.919954 -1.213495 2.285762 0.994217 3.946760 11.641846 0.440692 1.316225 -0.700561 0.011819 -0.022086 0.022780 0.033859 -0.010985 -0.003223 -0.002668 -0.011473 0.020906 -0.016604 0.007447 0.009157 2.094271 1.999010 -0.414029 0.305109 2.168718 -0.314411 2.115084 0.001039 136 H 12.564734 5.366825 2.178989 0.103403 1.271352 0.97783283E+01 0.10048047E+03 1.909845 1.808594 -1.019898 2.381560 0.997663 3.625305 10.231133 0.475161 1.254436 -0.715707 -0.006155 0.002972 0.034901 0.035564 -0.010903 -0.003256 -0.002471 -0.013802 0.034569 -0.019197 0.007072 0.012125 1.937786 1.672286 -0.178345 -0.139097 1.679854 0.226302 2.461218 0.001155 137 C 14.757004 9.941848 15.563436 0.036429 27.095900 0.34667229E+03 0.77749226E+04 7.999418 6.305533 0.054799 2.013139 0.999667 27.630720 80.016332 0.635000 0.430086 -1.045712 0.037916 -0.012379 -0.027729 0.048577 -0.017851 0.001907 0.046362 0.046377 -0.062309 -0.065186 0.020508 0.044678 8.996682 6.863446 -1.822382 -1.740845 10.935397 -2.585359 9.191204 0.008424 138 C 14.953301 8.743344 16.263440 -0.210309 33.506866 0.48032712E+03 0.11654043E+05 9.204465 7.432338 -0.129084 1.917459 0.998885 31.363770 93.592126 0.585358 0.431266 -1.047989 0.025753 -0.009903 -0.005818 0.028198 -0.000144 -0.023362 -0.022292 -0.033783 0.062841 -0.038666 -0.003815 0.042481 10.319828 7.412055 -2.637069 -0.990188 14.160537 -3.312812 9.386892 -0.027139 139 C 15.809711 7.837949 15.733950 0.050583 36.256846 0.41010125E+03 0.95070645E+04 9.724980 6.848101 -0.153052 1.958334 0.999461 27.070309 77.418593 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32.952258 0.47090897E+03 0.11341437E+05 9.005844 7.287981 0.014623 1.958544 0.999654 31.122702 91.796708 0.601265 0.422969 -1.055660 -0.033780 0.008066 0.009380 0.035974 -0.001582 -0.021755 -0.017914 -0.029849 0.097500 -0.039242 -0.006004 0.045246 10.126976 7.626983 -3.786120 -0.690377 13.884397 -2.335882 8.869547 0.082226 143 C 17.119515 5.832589 0.369746 0.035970 35.586137 0.43020645E+03 0.10092035E+05 9.638982 7.043603 -0.102695 1.977378 0.999432 27.278223 78.447319 0.603754 0.432458 -1.053731 0.017561 -0.019959 -0.013432 0.029785 -0.002112 -0.017500 -0.016135 0.009841 0.015752 -0.024482 -0.000660 0.025142 12.175214 7.663014 -3.810105 0.092148 17.926025 -5.834143 10.936604 0.073404 144 C 16.591424 5.468920 1.593857 -0.003275 28.210784 0.38045182E+03 0.87670378E+04 8.349447 6.706701 -0.209329 1.931065 0.997766 28.658499 85.196038 0.599520 0.443353 -1.033791 0.021938 -0.035268 0.004690 0.041799 -0.006703 0.029398 0.055377 0.037481 -0.118132 -0.084544 0.030909 0.053636 9.593249 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6.854754 10.084006 9.044418 -0.141056 34.203465 0.44925041E+03 0.10724034E+05 9.305478 7.164594 -0.064884 1.946921 0.999153 30.448621 90.255143 0.598839 0.428476 -1.049226 0.014725 -0.009828 0.022427 0.028572 -0.021873 0.021000 -0.003066 0.020858 0.041373 -0.033014 -0.002539 0.035553 10.830458 10.275433 1.933127 0.194036 14.488524 -4.988831 7.727416 0.014527 192 C 6.557703 8.926715 9.658269 -0.143868 34.695500 0.44278217E+03 0.10520147E+05 9.377709 7.098241 -0.002327 1.964922 0.999564 30.284523 89.246738 0.604132 0.426720 -1.051425 0.027587 0.009934 0.005416 0.029817 0.019708 0.010076 0.011929 0.036954 -0.082348 -0.032610 -0.010919 0.043529 11.064871 9.128522 0.432901 1.053921 15.171573 -6.047672 8.894516 -0.001292 193 C 8.996648 13.483173 0.604876 0.038479 26.717480 0.36026219E+03 0.81655161E+04 7.972112 6.454923 0.065520 2.018997 0.999276 27.854402 81.343666 0.623084 0.433705 -1.042532 -0.032478 0.001794 0.037731 0.049816 -0.012252 -0.001174 0.040124 0.023136 -0.047571 -0.051060 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8.063380 6.070959 0.210253 2.071056 0.999856 26.854990 76.413033 0.655074 0.424624 -1.051770 0.005712 -0.021009 0.029745 0.036861 0.028334 0.006446 0.003947 0.050879 0.070048 -0.049766 0.017237 0.032530 9.478637 7.276303 -3.617452 -3.283448 10.832192 1.741521 10.327416 0.007515 208 C 6.621978 8.974760 15.936771 -0.167719 33.974009 0.42765979E+03 0.10050556E+05 9.204764 6.931600 0.084723 1.993361 0.999803 29.882265 86.947318 0.618607 0.421308 -1.057137 -0.012335 -0.020345 0.033341 0.040960 0.005420 0.017612 -0.031308 -0.027728 -0.022912 -0.039454 0.000022 0.039432 11.054803 9.213585 -5.358861 -4.127888 12.646891 3.480874 11.303934 0.041663 209 C 5.986184 9.044091 17.169857 0.050182 35.744391 0.40935813E+03 0.94612909E+04 9.578321 6.810414 0.028559 2.019719 0.999453 26.721458 75.670664 0.623712 0.424888 -1.060983 0.007026 0.005205 -0.018343 0.020320 -0.001234 0.005341 0.003620 -0.004358 0.061225 -0.013815 -0.007828 0.021643 12.368611 10.680957 -7.236530 -3.627477 16.292074 3.262829 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10.549349 9.290461 -5.495472 -0.353516 12.992357 1.179968 9.365231 0.021995 221 C 2.614396 6.414219 2.385400 0.036430 27.095580 0.34666768E+03 0.77747885E+04 7.999353 6.305492 0.054807 2.013145 0.999667 27.630443 80.015211 0.635002 0.430087 -1.045713 -0.037917 0.012379 0.027726 0.048576 -0.017846 0.001908 0.046358 0.046376 -0.062300 -0.065180 0.020509 0.044671 8.996604 6.863391 -1.822361 -1.740828 10.935296 -2.585330 9.191124 0.008419 222 C 2.418099 7.612723 1.685396 -0.210299 33.506121 0.48031452E+03 0.11653659E+05 9.204358 7.432266 -0.129075 1.917468 0.998885 31.363176 93.589976 0.585358 0.431269 -1.047988 -0.025746 0.009898 0.005813 0.028189 -0.000133 -0.023348 -0.022282 -0.033765 0.062825 -0.038642 -0.003824 0.042466 10.319701 7.411974 -2.637038 -0.990170 14.160362 -3.312756 9.386768 -0.027022 223 C 1.561689 8.518118 2.214886 0.050585 36.256372 0.41009535E+03 0.95068933E+04 9.724918 6.848067 -0.153051 1.958338 0.999461 27.070033 77.417661 0.616127 0.428827 -1.055833 0.012215 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9.005882 7.288010 0.014616 1.958539 0.999654 31.122970 91.797644 0.601266 0.422968 -1.055661 0.033784 -0.008070 -0.009381 0.035979 -0.001589 -0.021760 -0.017918 -0.029855 0.097515 -0.039253 -0.006001 0.045254 10.127016 7.627012 -3.786132 -0.690382 13.884449 -2.335891 8.869586 0.082206 227 C 0.251885 10.523478 17.579090 0.035971 35.586446 0.43021106E+03 0.10092170E+05 9.639019 7.043629 -0.102698 1.977375 0.999432 27.278414 78.447964 0.603755 0.432457 -1.053732 -0.017565 0.019961 0.013434 0.029790 -0.002116 -0.017505 -0.016138 0.009836 0.015762 -0.024488 -0.000658 0.025146 12.175258 7.663042 -3.810117 0.092147 17.926088 -5.834164 10.936644 0.073389 228 C 0.779976 10.887147 16.354979 -0.003273 28.210896 0.38045399E+03 0.87671024E+04 8.349471 6.706721 -0.209333 1.931062 0.997766 28.658615 85.196520 0.599518 0.443353 -1.033790 -0.021939 0.035269 -0.004692 0.041800 -0.006704 0.029397 0.055379 0.037484 -0.118136 -0.084547 0.030911 0.053636 9.593274 6.718448 -1.866638 -0.358012 11.850252 -4.108194 10.211123 -0.004825 229 C 1.255952 9.787976 1.574113 0.042130 37.125949 0.42151845E+03 0.98250466E+04 9.836593 6.916183 -0.223049 1.934743 0.999220 27.257710 77.803990 0.617505 0.425547 -1.059370 -0.002781 0.008923 -0.031340 0.032703 -0.021105 -0.012523 -0.019005 -0.026052 -0.044788 -0.037126 0.002239 0.034888 12.643451 8.930269 -2.165564 0.001930 18.511185 -7.893478 10.488899 0.022166 230 C 0.029531 10.386173 1.764371 -0.149713 34.357138 0.46254861E+03 0.11099171E+05 9.310235 7.245043 -0.074213 1.934491 0.999389 30.751913 90.772891 0.599815 0.425555 -1.053211 -0.000484 0.012500 -0.039514 0.041447 0.021671 -0.030693 -0.018147 0.025492 0.042025 -0.032158 -0.019628 0.051786 10.809917 8.965822 -2.763663 0.386017 14.677744 -5.330211 8.786185 -0.004090 231 C 17.089983 11.597078 1.141546 -0.159633 34.645292 0.45771585E+03 0.10981781E+05 9.414255 7.245679 -0.114631 1.923917 0.999035 30.948754 92.095819 0.593521 0.430124 -1.047785 0.014718 -0.028116 -0.010224 0.033341 -0.018184 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1.964924 0.999564 30.284495 89.246594 0.604132 0.426719 -1.051426 -0.027586 0.009934 0.005416 0.029816 -0.019707 -0.010075 0.011930 0.036955 -0.082344 -0.032610 -0.010919 0.043529 11.064859 9.128513 -0.432900 -1.053919 15.171558 -6.047665 8.894506 -0.001298 235 C 17.060452 12.006157 9.579294 0.038479 26.717346 0.36025983E+03 0.81654476E+04 7.972083 6.454901 0.065524 2.019000 0.999276 27.854288 81.343200 0.623085 0.433705 -1.042532 0.032478 0.001795 0.037730 0.049815 0.012250 0.001174 0.040122 0.023137 -0.047567 -0.051059 0.014198 0.036861 8.929252 5.634181 2.431117 0.493203 12.313241 -0.994805 8.840335 0.007870 236 C 17.288017 13.174377 8.899033 -0.204607 32.192237 0.47009168E+03 0.11337102E+05 8.915925 7.313770 -0.021708 1.950731 0.999359 31.177816 92.560888 0.595190 0.426709 -1.051457 0.029127 0.015895 0.010911 0.034929 0.003259 0.013826 -0.012299 -0.033972 0.111069 -0.038872 -0.003723 0.042595 9.986651 6.291409 2.806386 0.416812 14.894331 -1.853640 8.774212 0.076509 237 C 0.601050 14.186519 9.530832 0.034212 35.617385 0.44769201E+03 0.10613965E+05 9.684668 7.202268 -0.177119 1.952446 0.999154 27.582999 79.907331 0.594590 0.434501 -1.051834 -0.006861 -0.024655 -0.016916 0.030677 0.007570 0.014612 -0.014772 0.004637 0.021133 -0.024833 0.004104 0.020729 12.210614 6.712284 3.252524 -0.312500 18.729077 -5.392550 11.190482 0.073393 238 C 0.960638 13.945635 10.853661 -0.003373 27.865972 0.38958361E+03 0.90330187E+04 8.294759 6.798414 -0.232193 1.919952 0.997962 28.919394 86.304529 0.593783 0.444883 -1.032654 -0.015684 -0.035957 0.004724 0.039513 0.007002 -0.017492 0.047725 0.037100 -0.139620 -0.077973 0.032555 0.045418 9.449827 5.998679 1.776178 -0.064697 11.907605 -3.546123 10.443198 -0.004270 239 C 2.668247 2.066747 6.813378 0.040499 27.140814 0.35197953E+03 0.79144208E+04 8.001058 6.352946 0.062955 2.016151 0.999575 27.573957 79.640460 0.633490 0.429996 -1.047032 -0.032808 -0.009819 -0.025927 0.042953 0.016028 0.000141 0.047202 0.026715 -0.078206 -0.063174 0.018176 0.044998 8.964037 6.333624 1.939993 1.553945 11.128980 -2.002889 9.429506 0.004598 240 C 2.492796 0.862904 7.522357 -0.210572 33.298010 0.48014201E+03 0.11642609E+05 9.147623 7.418440 -0.133501 1.914869 0.998959 31.388171 93.484280 0.587677 0.429820 -1.049394 -0.023755 -0.010629 -0.008741 0.027453 -0.004058 0.017971 -0.022251 -0.030844 0.087022 -0.035129 -0.010327 0.045456 10.229019 6.777948 2.517762 0.855578 14.344665 -2.909515 9.564445 -0.029275 241 C 1.806626 -0.131974 6.926456 0.040519 36.544547 0.42579996E+03 0.99534115E+04 9.759132 6.964937 -0.151764 1.954702 0.999476 27.341449 78.244098 0.613309 0.427228 -1.057958 0.008551 0.023962 0.017852 0.031080 0.002822 0.020966 -0.018265 0.020831 0.035625 -0.030171 -0.002599 0.032769 12.461979 6.430567 2.902816 -0.006821 18.077260 -6.347373 12.878109 -0.015927 242 C 1.341072 0.136557 5.623370 -0.010497 30.008488 0.38604900E+03 0.88845810E+04 8.591999 6.681677 0.024501 2.002753 0.999201 28.314978 82.774822 0.613694 0.433670 -1.044659 0.006310 0.030654 -0.003968 0.031547 0.012088 -0.027749 0.045971 0.061922 -0.118874 -0.080184 0.021557 0.058627 9.991457 5.227757 1.134687 0.556288 12.153303 -3.577561 12.593311 0.002298 243 C 0.892890 15.486343 8.848776 0.053701 35.665929 0.43454501E+03 0.10221543E+05 9.640692 7.070065 -0.146190 1.960408 0.999344 27.430202 79.045347 0.603644 0.431363 -1.054179 0.004099 0.015276 -0.017695 0.023734 0.019944 0.009765 -0.009572 -0.048252 -0.028852 -0.033182 -0.003667 0.036849 12.098050 8.882958 2.421164 0.437095 17.753644 -6.719824 9.657549 -0.001415 244 C 0.074697 15.966250 7.868770 -0.149123 33.985036 0.45019952E+03 0.10763998E+05 9.312282 7.198958 -0.129782 1.922726 0.998954 30.763874 91.586032 0.593433 0.431684 -1.046139 0.008525 0.025608 0.011706 0.029419 0.016929 0.017627 0.013538 0.016894 -0.105070 -0.041428 -0.001301 0.042729 10.846644 7.960726 1.362230 0.759364 15.032266 -5.759379 9.546940 0.013631 245 C 0.350902 17.167046 7.236971 -0.144894 34.386537 0.47016696E+03 0.11336008E+05 9.341999 7.329762 -0.132323 1.916578 0.999121 30.890715 91.607975 0.592842 0.428508 -1.050663 -0.002618 -0.005854 0.036377 0.036938 -0.012368 0.033777 -0.013934 0.028916 0.073221 -0.031320 -0.021865 0.053184 10.799637 8.392641 2.569952 -0.003015 14.955356 -5.291853 9.050914 -0.007332 246 C 1.518260 17.880643 7.570819 0.037106 37.180135 0.44376173E+03 0.10469291E+05 9.833368 7.087343 -0.240300 1.922711 0.999147 27.683811 79.299828 0.611632 0.424471 -1.060856 -0.011942 -0.013403 0.030309 0.035226 0.025074 0.016375 -0.020505 -0.042005 -0.030998 -0.044527 0.003515 0.041012 12.484115 8.567919 2.359954 0.296428 18.014896 -7.598076 10.869530 0.017005 247 C 2.334716 17.430790 8.602877 -0.151470 35.049228 0.47142681E+03 0.11366702E+05 9.449329 7.324351 -0.017149 1.955471 0.999488 30.750655 91.003145 0.595293 0.426732 -1.052429 -0.016467 -0.015113 -0.001876 0.022429 0.024296 0.015752 0.008618 0.011499 -0.090442 -0.034705 -0.009556 0.044261 11.040720 8.699950 0.846652 1.406781 14.889843 -5.902033 9.532367 -0.004658 248 C 2.022031 16.223315 9.240061 -0.151311 35.331912 0.49030510E+03 0.11958439E+05 9.538193 7.498707 -0.138154 1.915143 0.998926 31.233859 93.473688 0.583929 0.430068 -1.048630 -0.007509 0.014023 -0.026454 0.030868 -0.017061 0.018945 -0.009948 0.014230 0.062701 -0.029066 -0.007682 0.036748 11.042745 9.793628 2.160685 0.790998 14.979794 -4.973987 8.354813 0.016431 249 C 1.290695 9.463731 6.524402 0.024124 27.625242 0.32549153E+03 0.71672212E+04 8.063357 6.070947 0.210254 2.071058 0.999856 26.854893 76.412663 0.655074 0.424624 -1.051770 -0.005712 -0.021008 0.029744 0.036860 -0.028334 -0.006447 0.003947 0.050878 0.070044 -0.049766 0.017235 0.032531 9.478605 7.276280 3.617435 3.283433 10.832157 1.741506 10.327379 0.007512 250 C 2.063722 10.451777 6.962353 -0.167718 33.973783 0.42765681E+03 0.10050467E+05 9.204725 6.931577 0.084733 1.993366 0.999803 29.882135 86.946813 0.618608 0.421308 -1.057137 0.012333 -0.020345 0.033339 0.040958 -0.005423 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0.999858 27.125709 77.023235 0.659155 0.419985 -1.056104 0.026631 0.020830 -0.033460 0.047567 -0.036741 -0.002447 -0.007231 0.019857 0.082630 -0.052484 0.023113 0.029371 9.782369 7.355769 4.129751 0.611282 11.009790 3.702939 10.981547 0.008870 254 C 5.426825 15.728032 11.252125 -0.168635 33.707315 0.41232017E+03 0.96042037E+04 9.130774 6.788901 0.142774 2.015866 0.999821 29.594505 85.792913 0.627312 0.419175 -1.058233 0.016291 -0.008729 -0.035765 0.040259 -0.001710 -0.013509 -0.031383 0.008876 -0.003187 -0.036658 0.004801 0.031856 10.895911 8.234394 4.867296 1.361809 13.063111 4.779464 11.390229 0.041451 255 C 5.553637 15.244492 9.931091 0.048124 36.657906 0.42697764E+03 0.99559351E+04 9.713407 6.951043 0.082465 2.036080 0.999470 26.801403 75.806212 0.619018 0.424352 -1.063142 -0.000763 0.007874 0.026572 0.027725 0.008035 0.003182 0.004000 -0.008544 0.058875 -0.018924 -0.001904 0.020828 12.322856 10.237859 6.675588 0.794456 16.126548 4.363379 10.604160 0.069801 256 C 6.338824 16.019110 9.119804 -0.038658 31.378029 0.41152240E+03 0.96354155E+04 8.905376 6.946047 -0.080636 1.963533 0.998407 29.115829 86.204838 0.594998 0.439656 -1.039780 0.020421 0.021377 0.009597 0.031082 -0.060229 0.017596 0.023309 0.033865 0.070516 -0.082372 0.031561 0.050811 10.283187 8.911961 4.375336 -0.741585 11.908391 2.545371 10.029209 0.002662 257 C 3.453434 11.720087 8.642365 0.052222 35.941952 0.43134583E+03 0.10108156E+05 9.640560 7.018380 -0.062301 1.990907 0.999423 27.077939 77.396978 0.610352 0.428232 -1.058129 0.000597 0.018830 0.001879 0.018933 0.028951 0.015012 0.001217 -0.031206 0.004035 -0.037541 0.002871 0.034670 12.211652 10.508941 7.062108 1.445686 15.825702 3.096157 10.300312 0.046068 258 C 3.609777 11.990488 9.979553 -0.137012 32.781042 0.45785245E+03 0.11014511E+05 9.146183 7.289171 -0.194747 1.906207 0.998478 30.864455 92.753316 0.585065 0.435173 -1.042016 0.007041 0.024229 -0.010675 0.027396 0.005298 -0.011498 -0.033715 -0.001414 -0.037467 -0.038704 0.002296 0.036408 10.519702 8.791241 4.558254 0.736870 12.604747 2.500993 10.163118 0.007087 259 C 4.297684 13.112365 10.413915 -0.153661 33.924731 0.46437077E+03 0.11179596E+05 9.270756 7.284603 -0.028482 1.952468 0.999284 30.912121 92.086761 0.593700 0.428527 -1.048960 -0.002116 -0.011401 -0.024526 0.027129 -0.002913 0.020490 0.007952 0.004997 0.096783 -0.026012 -0.014759 0.040771 10.688553 9.107564 5.344220 0.285207 13.487209 1.220785 9.470886 0.030264 260 C 4.860518 13.997986 9.491344 0.047316 35.489905 0.43102119E+03 0.10099869E+05 9.543751 7.011846 -0.049945 1.992273 0.999486 27.189395 77.743653 0.611071 0.427757 -1.058294 -0.010608 -0.014557 -0.002108 0.018135 0.026214 -0.002478 0.010209 -0.019424 0.020059 -0.032896 0.005779 0.027116 11.902206 9.483405 6.386420 1.088440 16.028922 3.059032 10.194290 0.041407 261 C 4.693752 13.704276 8.166720 -0.132651 32.840581 0.44739216E+03 0.10698961E+05 9.127023 7.191566 -0.121769 1.927922 0.999102 30.706037 91.949498 0.590831 0.433501 -1.043205 -0.018615 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26.854842 76.412484 0.655074 0.424624 -1.051770 -0.005711 0.021008 -0.029743 0.036859 0.028334 0.006448 0.003947 0.050878 0.070042 -0.049765 0.017234 0.032532 9.478588 7.276265 -3.617423 -3.283426 10.832130 1.741500 10.327368 0.007510 292 C 10.749422 7.381307 2.012065 -0.167717 33.973740 0.42765629E+03 0.10050451E+05 9.204717 6.931574 0.084736 1.993368 0.999803 29.882089 86.946624 0.618608 0.421308 -1.057137 0.012333 0.020345 -0.033338 0.040957 0.005424 0.017614 -0.031306 -0.027725 -0.022913 -0.039455 0.000028 0.039428 11.054734 9.213529 -5.358815 -4.127857 12.646806 3.480841 11.303868 0.041658 293 C 11.385216 7.311976 0.778979 0.050184 35.744157 0.40935550E+03 0.94612157E+04 9.578292 6.810401 0.028550 2.019718 0.999453 26.721342 75.670298 0.623712 0.424890 -1.060982 -0.007023 -0.005206 0.018341 0.020318 -0.001231 0.005342 0.003621 -0.004353 0.061215 -0.013810 -0.007830 0.021641 12.368560 10.680914 -7.236491 -3.627451 16.292008 3.262798 10.132757 0.050514 294 C 11.081216 8.379697 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26.663613 72.836799 0.663329 0.397782 -1.091292 0.083901 0.120329 0.065274 0.160559 -0.034208 -0.002858 -0.004635 0.021220 0.061704 -0.046538 0.020963 0.025575 9.476401 6.233851 2.938454 1.690984 11.865955 0.980819 10.329396 0.070724 338 N 1.646809 8.369315 8.457492 -0.179728 36.785250 0.52048668E+03 0.12564990E+05 9.214468 7.359929 0.313471 2.086213 0.999789 28.753083 78.846179 0.650107 0.390273 -1.101808 0.016592 0.253660 -0.195213 0.320510 -0.005010 0.028086 0.170412 0.198799 0.092948 -0.228559 0.078571 0.149987 10.744405 8.996415 4.725411 2.791681 12.354335 2.986063 10.882464 0.034189 339 N 6.826960 -1.821040 10.876995 -0.126884 34.685855 0.48031756E+03 0.11385748E+05 8.902073 7.100762 0.063967 2.042914 0.999119 27.317843 74.679088 0.656387 0.393652 -1.097410 -0.073010 -0.132472 -0.067970 0.165829 -0.011258 -0.027482 -0.001076 0.000218 0.068719 -0.031947 -0.006638 0.038584 10.240620 8.107099 3.968008 -0.671792 11.284574 2.572755 11.330186 0.094128 340 N 6.995463 17.133760 9.609807 -0.168846 37.430097 0.51754661E+03 0.12483497E+05 9.331748 7.354390 0.300727 2.083111 0.999767 28.696758 78.806235 0.647954 0.391900 -1.100031 -0.167371 -0.158694 0.204214 0.308058 -0.087529 0.105658 0.135286 -0.029657 0.062588 -0.218984 0.068162 0.150822 10.806024 8.393568 3.981529 0.352906 12.746572 4.358239 11.277931 0.047024 341 N 10.714680 11.744635 5.501318 -0.098467 31.838820 0.44694229E+03 0.10488213E+05 8.544191 6.965204 -0.163362 1.984118 0.998496 27.093568 75.622575 0.641222 0.407050 -1.079690 -0.053738 -0.129514 0.037187 0.145068 0.016778 0.032034 0.027108 -0.006839 0.023198 -0.033439 -0.018783 0.052222 9.570605 6.825624 1.031380 2.307557 10.891256 -2.422511 10.994935 -0.013497 342 N 9.884327 10.877702 4.961058 -0.122413 35.342883 0.49470602E+03 0.11849382E+05 9.074089 7.251705 0.061813 2.040730 0.999222 27.614095 76.634190 0.641495 0.398625 -1.090675 0.110287 -0.008359 0.136630 0.175786 0.047172 -0.006477 0.013771 -0.048782 -0.037363 -0.051115 -0.009206 0.060321 10.442472 6.413465 1.770436 1.405659 13.319861 -2.709631 11.594089 -0.034367 343 N 8.296581 2.018678 10.695711 -0.148109 34.797599 0.52238043E+03 0.12702694E+05 9.003393 7.480821 -0.017685 2.009438 0.999360 28.224457 79.308978 0.626981 0.401738 -1.086927 0.060946 0.131583 -0.061773 0.157621 0.043293 0.047058 0.019834 -0.003121 0.000975 -0.055533 -0.018835 0.074367 10.067337 7.927158 2.803327 1.288853 11.701223 -1.957940 10.573631 0.106094 344 N 9.191208 2.871324 11.205458 -0.098651 35.379791 0.49049086E+03 0.11754383E+05 9.142784 7.259790 -0.051885 2.011054 0.998836 27.530349 77.084729 0.634291 0.402947 -1.084863 -0.097405 0.001656 -0.128670 0.161390 0.040703 0.001557 0.011812 -0.052456 -0.021992 -0.045257 -0.008847 0.054104 10.700619 7.754034 2.947449 0.202291 13.237973 -3.479940 11.109848 0.078256 345 N 8.722180 3.060503 16.074978 -0.153822 34.637060 0.53416491E+03 0.13073344E+05 8.997200 7.579433 -0.059124 1.993973 0.999090 28.504865 80.585924 0.620534 0.403301 -1.084922 0.048332 -0.137320 0.053125 0.154968 -0.043249 -0.041102 0.035102 -0.048559 0.049156 -0.063506 -0.018824 0.082330 10.026298 6.678291 -2.630219 -0.397590 12.193854 -1.231351 11.206750 0.100760 346 N 9.401402 2.072578 15.448563 -0.107100 35.598458 0.51024115E+03 0.12356735E+05 9.197091 7.418415 -0.154269 1.973616 0.998548 27.921600 78.753337 0.625316 0.404462 -1.083164 -0.066596 0.016087 0.143995 0.159463 -0.031431 -0.008048 0.015666 -0.064322 -0.041033 -0.038243 -0.017971 0.056214 10.703482 6.912050 -2.622174 0.220631 13.623715 -2.988453 11.574683 0.085882 347 N 10.865811 15.554128 3.333099 -0.109881 32.669397 0.46545667E+03 0.11029002E+05 8.694234 7.111248 -0.186703 1.971720 0.998561 27.403995 76.744844 0.634462 0.407421 -1.079941 -0.049299 0.136590 -0.040935 0.150874 -0.013148 -0.033508 0.035129 -0.034569 0.027224 -0.044829 -0.014775 0.059604 9.712562 6.278465 -1.002768 -1.934147 11.399774 -1.734267 11.459446 -0.022866 348 N 10.210909 16.532694 3.957718 -0.117443 35.332155 0.49184733E+03 0.11765370E+05 9.075190 7.236582 0.071474 2.046281 0.999201 27.500245 76.300001 0.641302 0.399271 -1.090093 0.081623 -0.009469 -0.149959 0.170996 -0.034086 0.006130 0.028439 -0.061556 -0.054917 -0.048569 -0.013631 0.062201 10.439406 5.801787 -1.388953 -0.739813 13.754146 -2.157814 11.762286 -0.033803 349 N 9.926018 9.453041 1.755396 -0.088620 31.308555 0.43645882E+03 0.10131528E+05 8.351714 6.804224 -0.033158 2.022728 0.998799 26.663569 72.836629 0.663329 0.397782 -1.091292 0.083902 -0.120328 -0.065273 0.160559 0.034209 0.002859 -0.004634 0.021221 0.061703 -0.046539 0.020963 0.025576 9.476375 6.233836 -2.938440 -1.690978 11.865912 0.980807 10.329377 0.070722 350 N 10.332509 9.463768 0.516926 -0.179728 36.785203 0.52048600E+03 0.12564969E+05 9.214460 7.359925 0.313473 2.086214 0.999789 28.753060 78.846090 0.650107 0.390273 -1.101808 0.016593 -0.253659 0.195212 0.320509 0.005011 -0.028086 0.170413 0.198800 0.092948 -0.228560 0.078572 0.149987 10.744392 8.996407 -4.725402 -2.791678 12.354314 2.986055 10.882455 0.034186 351 N 15.512660 -2.610009 16.046259 -0.126883 34.685807 0.48031684E+03 0.11385727E+05 8.902067 7.100759 0.063968 2.042915 0.999119 27.317819 74.679020 0.656387 0.393653 -1.097410 -0.073009 0.132472 0.067969 0.165828 0.011259 0.027481 -0.001076 0.000219 0.068716 -0.031947 -0.006636 0.038583 10.240610 8.107094 -3.968001 0.671792 11.284562 2.572754 11.330176 0.094130 352 N 15.681163 -2.254709 17.313447 -0.168846 37.430017 0.51754536E+03 0.12483458E+05 9.331731 7.354379 0.300729 2.083112 0.999767 28.696730 78.806100 0.647955 0.391900 -1.100032 -0.167370 0.158695 -0.204213 0.308059 0.087531 -0.105659 0.135286 -0.029655 0.062587 -0.218986 0.068164 0.150822 10.806004 8.393554 -3.981521 -0.352906 12.746549 4.358232 11.277908 0.047025 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.282692 The total net atomic charge of the unit cell is -0.000004 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 201853 The rms potential error without charges in kcal/mol is= 4.13041 The rms potential error with partial charges in kcal/mol is= 1.41245 The RRMSE value at monopole order= 0.34196 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.41510 The RRMSE value at monopole order with cloud penetration is= 0.34260 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.59434 The RRMSE value at dipole order= 0.14389 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.59057 The RRMSE value at dipole order with cloud penetration= 0.14298 ****************************************************** 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.