348 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 24.461600 0.000000 0.000000 }, { 0.000000 24.461600 0.000000 }, { 12.230800 12.230800 35.936012 }] Cu 25.434682 25.348088 9.830655 0.843820 Cu 23.488518 23.575112 9.830655 0.844875 Cu 25.348088 11.257718 27.798661 0.842362 Cu 23.575112 13.203882 27.798661 0.844879 Cu 25.434682 11.344312 8.137351 0.842444 Cu 23.488518 13.117288 8.137351 0.844791 Cu 13.117288 13.203882 26.105357 0.844874 Cu 11.344312 11.257718 26.105357 0.843820 P 16.218285 8.243315 0.000000 1.299961 P 8.243315 16.218285 0.000000 1.304521 P 8.243315 20.474115 17.968006 1.302085 P 16.218285 28.449085 17.968006 1.302085 H 27.803055 12.727370 31.005591 0.124541 H 26.885745 17.220966 31.810558 0.136214 H 11.445583 15.560024 29.316599 0.122085 H 31.966419 13.664250 30.847473 0.119587 H 25.584387 15.968532 30.387492 0.120192 H 34.745257 16.582519 31.192458 0.134334 H 28.989442 13.903973 32.665835 0.120384 H 33.106329 12.727370 29.072234 0.118324 H 27.370084 17.103551 34.196709 0.147288 H 33.013375 17.448459 35.016050 0.111257 H 34.163071 16.487118 33.276747 0.128188 H 30.564769 15.398577 31.688375 0.113313 H 21.120145 11.734230 31.005591 0.125056 H 22.037455 31.702234 31.810558 0.135430 H 13.016017 33.363176 29.316599 0.121293 H 16.956781 10.797350 30.847473 0.120943 H 23.338813 32.954668 30.387492 0.118652 H 14.177943 32.340681 31.192458 0.135916 H 19.933758 35.019227 32.665835 0.120504 H 15.816871 11.734230 29.072234 0.118816 H 21.553116 31.819649 34.196709 0.147668 H 15.909825 31.474741 35.016050 0.109244 H 14.760129 32.436082 33.276747 0.128340 H 18.358431 33.524623 31.688375 0.113359 H 24.958170 21.120145 13.037585 0.125415 H 4.990166 22.037455 13.842552 0.134992 H 27.790824 13.016017 11.348593 0.120728 H 25.895050 16.956781 12.879467 0.122181 H 28.199332 23.338813 12.419486 0.120423 H 28.813319 14.177943 13.224452 0.133570 H 26.134773 19.933758 14.697829 0.119964 H 24.958170 15.816871 11.104228 0.119616 H 29.334351 21.553116 16.228703 0.147312 H 29.679259 15.909825 17.048044 0.111157 H 28.717918 14.760129 15.308741 0.129172 H 27.629377 18.358431 13.720369 0.114427 H 23.965030 27.803055 13.037585 0.125843 H 19.471434 26.885745 13.842552 0.135356 H 21.132376 11.445583 11.348593 0.120262 H 23.028150 7.504819 12.879467 0.122106 H 20.723868 25.584387 12.419486 0.120252 H 20.109881 10.283657 13.224452 0.134655 H 22.788427 28.989442 14.697829 0.120116 H 23.965030 8.644729 11.104228 0.119477 H 19.588849 27.370084 16.228703 0.148127 H 19.243941 8.551775 17.048044 0.110601 H 20.205282 9.701471 15.308741 0.128753 H 21.293823 6.103169 13.720369 0.114862 H 15.572255 11.734230 22.898427 0.125414 H 14.654945 31.702234 22.093460 0.134992 H 23.676383 8.901576 24.587419 0.120732 H 19.735619 10.797350 23.056545 0.122181 H 13.353587 8.493068 23.516526 0.120423 H 22.514457 7.879081 22.711560 0.133570 H 16.758642 10.557627 21.238183 0.119964 H 20.875529 11.734230 24.831784 0.119611 H 15.139284 7.358049 19.707309 0.147310 H 20.782575 7.013141 18.887968 0.111158 H 21.932271 7.974482 20.627271 0.129170 H 18.333969 9.063023 22.215643 0.114427 H 8.889345 12.727370 22.898427 0.125844 H 9.806655 17.220966 22.093460 0.135356 H 25.246817 15.560024 24.587419 0.120258 H 29.187581 13.664250 23.056545 0.122107 H 11.108013 15.968532 23.516526 0.120253 H 26.408743 16.582519 22.711560 0.134654 H 7.702958 13.903973 21.238183 0.120115 H 28.047671 12.727370 24.831784 0.119483 H 9.322316 17.103551 19.707309 0.148128 H 28.140625 17.448459 18.887968 0.110600 H 26.990929 16.487118 20.627271 0.128756 H 30.589231 15.398577 22.215643 0.114861 H 24.958170 15.572255 4.930421 0.125059 H 4.990166 14.654945 4.125454 0.135431 H 3.329224 23.676383 6.619413 0.121292 H 25.895050 19.735619 5.088539 0.120943 H 3.737732 13.353587 5.548520 0.118648 H 4.351719 22.514457 4.743554 0.135916 H 1.673173 16.758642 3.270177 0.120506 H 24.958170 20.875529 6.863778 0.118815 H 4.872751 15.139284 1.739303 0.147668 H 5.217659 20.782575 0.919962 0.109243 H 4.256318 21.932271 2.659265 0.128338 H 3.167777 18.333969 4.247637 0.113359 H 23.965030 8.889345 4.930421 0.124536 H 19.471434 9.806655 4.125454 0.136213 H 21.132376 25.246817 6.619413 0.122086 H 23.028150 4.725981 5.088539 0.119587 H 20.723868 11.108013 5.548520 0.120195 H 20.109881 1.947143 4.743554 0.134334 H 22.788427 7.702958 3.270177 0.120382 H 23.965030 3.586071 6.863778 0.118324 H 19.588849 9.322316 1.739303 0.147290 H 19.243941 3.679025 0.919962 0.111258 H 20.205282 2.529329 2.659265 0.128189 H 21.293823 6.127631 4.247637 0.113313 C 25.689572 13.509652 29.512090 0.596477 C 26.557959 14.275790 30.550641 -0.020027 C 27.602469 13.613859 31.196771 -0.095921 C 27.054530 16.318823 31.665376 -0.140078 C 30.403323 17.847183 35.327975 -0.051119 C 28.133286 15.613839 32.329474 0.097947 C 10.654739 15.183315 29.628523 -0.096284 C 32.752125 14.053189 30.534829 -0.139233 C 10.879541 13.339889 27.861190 0.595038 C 10.163795 14.038512 29.016892 -0.018604 C 26.305760 15.567362 30.810099 -0.096403 C 34.419917 15.825677 30.762664 -0.155848 C 30.354399 16.475132 33.364431 0.048523 C 28.345368 14.339390 32.154106 -0.151250 C 33.443900 13.491551 29.481186 -0.095231 C 28.299625 17.118228 34.189522 -0.228429 C 28.940519 16.438195 33.253748 0.059887 C 31.076017 17.147582 34.395795 0.056784 C 33.243314 15.200438 31.124180 0.089017 C 32.524143 17.071506 34.321766 -0.118104 C 33.233041 16.478068 33.290403 -0.157993 C 32.450759 15.829835 32.217353 0.077476 C 31.058894 15.842800 32.337380 -0.194642 C 29.016350 17.903445 35.220167 0.272472 C 23.233628 10.951948 29.512090 0.596328 C 22.365241 34.647410 30.550641 -0.019403 C 21.320731 10.847741 31.196771 -0.096702 C 21.868670 32.604377 31.665376 -0.135839 C 18.519877 31.076017 35.327975 -0.051686 C 20.789914 33.309361 32.329474 0.097820 C 13.806861 33.739885 29.628523 -0.094009 C 16.171075 10.408411 30.534829 -0.140735 C 13.582059 11.121711 27.861190 0.594538 C 14.297805 10.423088 29.016892 -0.019515 C 22.617440 33.355838 30.810099 -0.097999 C 14.503283 33.097523 30.762664 -0.158016 C 18.568801 32.448068 33.364431 0.050893 C 20.577832 34.583810 32.154106 -0.152443 C 15.479300 10.970049 29.481186 -0.094720 C 20.623575 31.804972 34.189522 -0.230027 C 19.982681 32.485005 33.253748 0.060136 C 17.847183 31.775618 34.395795 0.054730 C 15.679886 33.722762 31.124180 0.088670 C 16.399057 31.851694 34.321766 -0.114370 C 15.690159 32.445132 33.290403 -0.159730 C 16.472441 33.093365 32.217353 0.077864 C 17.864306 33.080400 32.337380 -0.195195 C 19.906850 31.019755 35.220167 0.273609 C 25.740452 23.233628 11.544084 0.593759 C 26.506590 22.365241 12.582635 -0.015173 C 25.844659 21.320731 13.228765 -0.098446 C 28.549623 21.868670 13.697370 -0.136104 C 30.077983 18.519877 17.359969 -0.052888 C 27.844639 20.789914 14.361468 0.096974 C 27.414115 13.806861 11.660517 -0.094096 C 26.283989 16.171075 12.566823 -0.144482 C 25.570689 13.582059 9.893184 0.593159 C 26.269312 14.297805 11.048886 -0.017607 C 27.798162 22.617440 12.842093 -0.101040 C 28.056477 14.503283 12.794658 -0.155181 C 28.705932 18.568801 15.396425 0.050134 C 26.570190 20.577832 14.186100 -0.150855 C 25.722351 15.479300 11.513180 -0.095751 C 29.349028 20.623575 16.221516 -0.228685 C 28.668995 19.982681 15.285742 0.059576 C 29.378382 17.847183 16.427789 0.058314 C 27.431238 15.679886 13.156174 0.090397 C 29.302306 16.399057 16.353760 -0.118374 C 28.708868 15.690159 15.322397 -0.159624 C 28.060635 16.472441 14.249347 0.077898 C 28.073600 17.864306 14.369374 -0.197176 C 30.134245 19.906850 17.252161 0.274156 C 23.182748 25.689572 11.544084 0.595692 C 22.416610 26.557959 12.582635 -0.016777 C 23.078541 27.602469 13.228765 -0.098602 C 20.373577 27.054530 13.697370 -0.138042 C 18.845217 5.941723 17.359969 -0.048833 C 21.078561 28.133286 14.361468 0.099252 C 21.509085 10.654739 11.660517 -0.094108 C 22.639211 8.290525 12.566823 -0.143970 C 23.352511 10.879541 9.893184 0.594554 C 22.653888 10.163795 11.048886 -0.016695 C 21.125038 26.305760 12.842093 -0.099248 C 20.866723 9.958317 12.794658 -0.156030 C 20.217268 5.892799 15.396425 0.049540 C 22.353010 28.345368 14.186100 -0.151785 C 23.200849 8.982300 11.513180 -0.096800 C 19.574172 28.299625 16.221516 -0.229683 C 20.254205 28.940519 15.285742 0.059853 C 19.544818 6.614417 16.427789 0.053613 C 21.491962 8.781714 13.156174 0.089830 C 19.620894 8.062543 16.353760 -0.113472 C 20.214332 8.771441 15.322397 -0.161040 C 20.862565 7.989159 14.249347 0.078544 C 20.849600 6.597294 14.369374 -0.197568 C 18.788955 29.016350 17.252161 0.272063 C 13.458772 10.951948 24.391928 0.593759 C 14.327159 10.185810 23.353377 -0.015175 C 15.371669 10.847741 22.707247 -0.098447 C 14.823730 8.142777 22.238642 -0.136106 C 18.172523 6.614417 18.576043 -0.052896 C 15.902486 8.847761 21.574544 0.096978 C 22.885539 9.278285 24.275495 -0.094096 C 20.521325 10.408411 23.369189 -0.144471 C 23.110341 11.121711 26.042828 0.593158 C 22.394595 10.423088 24.887126 -0.017608 C 14.074960 8.894238 23.093919 -0.101042 C 22.189117 8.635923 23.141354 -0.155191 C 18.123599 7.986468 20.539587 0.050147 C 16.114568 10.122210 21.749912 -0.150855 C 21.213100 10.970049 24.422832 -0.095757 C 16.068825 7.343372 19.714496 -0.228683 C 16.709719 8.023405 20.650270 0.059566 C 18.845217 7.314018 19.508223 0.058322 C 21.012514 9.261162 22.779838 0.090400 C 20.293343 7.390094 19.582252 -0.118398 C 21.002241 7.983532 20.613615 -0.159626 C 20.219959 8.631765 21.686665 0.077898 C 18.828094 8.618800 21.566638 -0.197184 C 16.785550 6.558155 18.683851 0.274153 C 11.002828 13.509652 24.391928 0.595692 C 10.134441 14.275790 23.353377 -0.016775 C 9.089931 13.613859 22.707247 -0.098601 C 9.637870 16.318823 22.238642 -0.138041 C 6.289077 17.847183 18.576043 -0.048825 C 8.559114 15.613839 21.574544 0.099249 C 26.037661 15.183315 24.275495 -0.094109 C 28.401875 14.053189 23.369189 -0.143981 C 25.812859 13.339889 26.042828 0.594555 C 26.528605 14.038512 24.887126 -0.016694 C 10.386640 15.567362 23.093919 -0.099248 C 26.734083 15.825677 23.141354 -0.156020 C 30.799601 16.475132 20.539587 0.049527 C 8.347032 14.339390 21.749912 -0.151785 C 27.710100 13.491551 24.422832 -0.096795 C 8.392775 17.118228 19.714496 -0.229684 C 7.751881 16.438195 20.650270 0.059864 C 30.077983 17.147582 19.508223 0.053604 C 27.910686 15.200438 22.779838 0.089827 C 28.629857 17.071506 19.582252 -0.113448 C 27.920959 16.478068 20.613615 -0.161038 C 28.703241 15.829835 21.686665 0.078543 C 30.095106 15.842800 21.566638 -0.197560 C 7.676050 17.903445 18.683851 0.272065 C 25.740452 13.458772 6.423922 0.596323 C 2.044990 14.327159 5.385371 -0.019395 C 25.844659 15.371669 4.739241 -0.096694 C 4.088023 14.823730 4.270636 -0.135840 C 5.616383 18.172523 0.608037 -0.051698 C 3.383039 15.902486 3.606538 0.097825 C 2.952515 22.885539 6.307489 -0.094009 C 1.822389 20.521325 5.401183 -0.140736 C 25.570689 23.110341 8.074822 0.594538 C 26.269312 22.394595 6.919120 -0.019517 C 3.336562 14.074960 5.125913 -0.098006 C 3.594877 22.189117 5.173348 -0.158017 C 4.244332 18.123599 2.571581 0.050900 C 2.108590 16.114568 3.781906 -0.152443 C 25.722351 21.213100 6.454826 -0.094721 C 4.887428 16.068825 1.746490 -0.230027 C 4.207395 16.709719 2.682264 0.060125 C 4.916782 18.845217 1.540217 0.054737 C 2.969638 21.012514 4.811832 0.088673 C 4.840706 20.293343 1.614246 -0.114384 C 4.247268 21.002241 2.645609 -0.159728 C 3.599035 20.219959 3.718659 0.077859 C 3.612000 18.828094 3.598632 -0.195209 C 5.672645 16.785550 0.715845 0.273613 C 23.182748 11.002828 6.423922 0.596481 C 22.416610 10.134441 5.385371 -0.020035 C 23.078541 9.089931 4.739241 -0.095928 C 20.373577 9.637870 4.270636 -0.140077 C 18.845217 6.289077 0.608037 -0.051107 C 21.078561 8.559114 3.606538 0.097942 C 21.509085 26.037661 6.307489 -0.096283 C 22.639211 3.940275 5.401183 -0.139232 C 23.352511 25.812859 8.074822 0.595038 C 22.653888 26.528605 6.919120 -0.018602 C 21.125038 10.386640 5.125913 -0.096396 C 20.866723 2.272483 5.173348 -0.155847 C 20.217268 6.338001 2.571581 0.048516 C 22.353010 8.347032 3.781906 -0.151251 C 23.200849 3.248500 6.454826 -0.095229 C 19.574172 8.392775 1.746490 -0.228430 C 20.254205 7.751881 2.682264 0.059898 C 19.544818 5.616383 1.540217 0.056778 C 21.491962 3.449086 4.811832 0.089015 C 19.620894 4.168257 1.614246 -0.118089 C 20.214332 3.459359 2.645609 -0.157995 C 20.862565 4.241641 3.718659 0.077481 C 20.849600 5.633506 3.598632 -0.194628 C 18.788955 7.676050 0.715845 0.272468 O 26.152386 12.329380 29.257664 -0.552173 O 24.738750 14.069578 29.072952 -0.481875 O 10.410612 12.307120 27.383960 -0.507494 O 11.974687 13.918161 27.577296 -0.533131 O 16.068336 6.506786 0.217054 -0.404023 O 15.850628 8.812047 1.321727 -0.645508 O 22.770814 12.132220 29.257664 -0.553178 O 24.184450 10.392022 29.072952 -0.480846 O 14.050988 12.154480 27.383960 -0.507106 O 12.486913 10.543439 27.577296 -0.533153 O 8.393264 17.954814 0.217054 -0.404289 O 8.610972 15.649553 1.321727 -0.647117 O 24.560180 22.770814 11.289658 -0.551397 O 26.300378 24.184450 11.104946 -0.481093 O 24.537920 14.050988 9.415954 -0.507136 O 26.148961 12.486913 9.609290 -0.531355 O 6.506786 20.624064 18.185060 -0.405661 O 8.812047 20.841772 19.289733 -0.645643 O 24.363020 26.152386 11.289658 -0.552278 O 22.622822 24.738750 11.104946 -0.481995 O 24.385280 10.410612 9.415954 -0.508002 O 22.774239 11.974687 9.609290 -0.532825 O 17.954814 28.299136 18.185060 -0.404635 O 15.649553 28.081428 19.289733 -0.646461 O 13.921586 12.132220 24.646354 -0.551397 O 12.507950 10.392022 24.831066 -0.481093 O 22.641412 12.154480 26.520058 -0.507169 O 24.205487 10.543439 26.326722 -0.531362 O 16.068336 30.185614 17.750952 -0.405658 O 15.850628 27.880353 16.646279 -0.645640 O 10.540014 12.329380 24.646354 -0.552278 O 11.953650 14.069578 24.831066 -0.481995 O 26.281788 12.307120 26.520058 -0.507969 O 24.717713 13.918161 26.326722 -0.532819 O 8.393264 18.737586 17.750952 -0.404638 O 8.610972 21.042847 16.646279 -0.646464 O 24.560180 13.921586 6.678348 -0.553208 O 26.300378 12.507950 6.863060 -0.480800 O 24.537920 22.641412 8.552052 -0.507106 O 26.148961 24.205487 8.358716 -0.533154 O 18.737586 28.299136 35.718958 -0.404283 O 21.042847 28.081428 34.614285 -0.647121 O 24.363020 10.540014 6.678348 -0.552143 O 22.622822 11.953650 6.863060 -0.481921 O 24.385280 26.281788 8.552052 -0.507494 O 22.774239 24.717713 8.358716 -0.533130 O 30.185614 20.624064 35.718958 -0.404028 O 27.880353 20.841772 34.614285 -0.645505 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 Cu 25.434682 25.348088 9.830655 0.843820 51.077095 0.75000454E+03 0.18941394E+05 12.029683 9.456047 1.050423 2.267702 0.996221 39.992622 96.454448 0.542465 0.447081 -1.115372 0.112110 0.105759 -0.001923 0.154134 -0.080440 0.001964 -0.001725 -0.015425 0.167500 -0.108726 0.051378 0.057348 17.113560 13.730938 -7.486771 1.147282 16.647089 -1.220225 20.962651 -0.605320 2 Cu 23.488518 23.575112 9.830655 0.844875 51.042395 0.74940624E+03 0.18922366E+05 12.024586 9.452488 1.046788 2.266716 0.996296 39.976208 96.402514 0.542552 0.447102 -1.115367 -0.112182 -0.105386 -0.001601 0.153927 -0.081368 -0.002138 0.001070 -0.015545 0.167239 -0.109616 0.052387 0.057229 17.105515 13.725020 -7.482831 -1.148091 16.638948 1.221041 20.952577 0.724569 3 Cu 25.348088 11.257718 27.798661 0.842362 51.208169 0.75226812E+03 0.19014041E+05 12.052612 9.472685 1.041905 2.264681 0.996329 40.029736 96.602558 0.541751 0.447306 -1.115163 0.107147 -0.111389 -0.002359 0.154575 0.080187 -0.001252 -0.002216 0.014778 0.163963 -0.107858 0.051403 0.056455 17.149870 16.682436 7.504919 -1.227990 13.760044 -1.154151 21.007131 0.724845 4 Cu 23.575112 13.203882 27.798661 0.844879 50.992265 0.74852573E+03 0.18894063E+05 12.015647 9.445808 1.044241 2.266395 0.996338 39.962326 96.344968 0.542856 0.446995 -1.115464 -0.105824 0.111399 -0.001340 0.153656 0.081115 0.000326 0.001185 0.014612 0.166937 -0.109269 0.053182 0.056087 17.092681 16.626843 7.476806 1.221662 13.714627 1.147904 20.936573 -0.605780 5 Cu 25.434682 11.344312 8.137351 0.842444 51.201896 0.75216458E+03 0.19010715E+05 12.051521 9.471928 1.041974 2.264723 0.996330 40.028005 96.595677 0.541783 0.447296 -1.115173 0.111379 -0.107141 0.002374 0.154564 0.080179 -0.002208 -0.001257 -0.014756 0.163950 -0.107847 0.051399 0.056448 17.148121 13.758709 7.504038 -1.154054 16.680697 -1.227891 21.004957 -0.604984 6 Cu 23.488518 13.117288 8.137351 0.844791 50.998908 0.74863550E+03 0.18897584E+05 12.016801 9.446609 1.044165 2.266351 0.996336 39.964180 96.352298 0.542822 0.447005 -1.115454 -0.111410 0.105830 0.001325 0.153668 0.081124 0.001194 0.000321 -0.014633 0.166951 -0.109281 0.053187 0.056094 17.094532 13.716041 7.477738 1.148009 16.628680 1.221771 20.938874 0.725786 7 Cu 13.117288 13.203882 26.105357 0.844874 51.042499 0.74940799E+03 0.18922422E+05 12.024601 9.452499 1.046784 2.266715 0.996296 39.976248 96.402644 0.542552 0.447102 -1.115367 0.105386 0.112182 0.001601 0.153927 -0.081368 0.001070 -0.002139 0.015545 0.167238 -0.109616 0.052387 0.057229 17.105539 16.638971 -7.482842 1.221013 13.725037 -1.148070 20.952608 0.724569 8 Cu 11.344312 11.257718 26.105357 0.843820 51.077141 0.75000513E+03 0.18941412E+05 12.029688 9.456049 1.050425 2.267702 0.996221 39.992642 96.454498 0.542465 0.447081 -1.115372 -0.105759 -0.112110 0.001923 0.154134 -0.080441 -0.001725 0.001964 0.015425 0.167503 -0.108728 0.051379 0.057349 17.113574 16.647102 -7.486778 -1.220254 13.730949 1.147307 20.962671 -0.605319 9 P 16.218285 8.243315 0.000000 1.299961 78.332860 0.15177050E+04 0.47690950E+05 14.555226 12.217292 0.387792 1.896118 0.999597 49.812680 153.863853 0.528523 0.368802 -1.121884 -0.005925 0.005925 -0.000000 0.008379 0.060492 -0.044414 -0.044414 -0.000004 -0.289725 -0.114263 -0.012204 0.126467 16.843758 16.875039 -4.827774 2.330828 16.875032 2.330832 16.781204 -0.002514 10 P 8.243315 16.218285 0.000000 1.304521 78.167341 0.15134203E+04 0.47520941E+05 14.533465 12.198826 0.400660 1.900010 0.999615 49.738000 153.557357 0.529021 0.368729 -1.121982 0.005417 -0.005416 0.000000 0.007660 0.058972 0.044655 0.044655 0.000004 -0.285189 -0.113214 -0.011441 0.124655 16.817287 16.846573 -4.818831 -2.326081 16.846578 -2.326066 16.758710 -0.002511 11 P 8.243315 20.474115 17.968006 1.302085 78.187547 0.15138468E+04 0.47536914E+05 14.534807 12.199485 0.394436 1.898483 0.999581 49.747670 153.583280 0.529084 0.368665 -1.122048 0.004908 0.005487 -0.000707 0.007395 -0.059280 -0.045247 0.044323 -0.000396 -0.287136 -0.113868 -0.011419 0.125287 16.819859 16.850221 4.819112 2.327903 16.848317 -2.326236 16.761039 -0.002519 12 P 16.218285 28.449085 17.968006 1.302085 78.187577 0.15138465E+04 0.47536911E+05 14.534816 12.199486 0.394434 1.898483 0.999581 49.747706 153.583495 0.529084 0.368665 -1.122048 -0.005487 -0.004908 0.000707 0.007395 -0.059279 0.044322 -0.045245 0.000396 -0.287124 -0.113863 -0.011421 0.125284 16.819876 16.848331 4.819131 -2.326231 16.850246 2.327909 16.761050 -0.002528 13 H 27.803055 12.727370 31.005591 0.124541 1.108682 0.79010274E+01 0.75606787E+02 1.629863 1.538346 -0.903657 2.458486 0.999030 3.128390 8.034695 0.569867 1.123196 -0.749080 0.010491 -0.040617 -0.009280 0.042964 -0.010833 0.007362 0.003137 -0.016798 -0.025114 -0.016961 -0.000940 0.017900 1.669041 1.469798 -0.005392 0.108092 2.060548 0.263404 1.476778 0.000309 14 H 26.885745 17.220966 31.810558 0.136214 1.048608 0.73499952E+01 0.69086295E+02 1.576667 1.489419 -0.836599 2.498846 0.999635 3.008514 7.662405 0.575736 1.131822 -0.747516 -0.011400 0.040262 0.002759 0.041935 -0.007684 0.011184 0.003172 -0.015146 -0.033561 -0.020148 0.003676 0.016472 1.617814 1.379953 -0.059274 0.113772 2.024175 0.239565 1.449313 0.000068 15 H 11.445583 15.560024 29.316599 0.122085 1.117528 0.80427877E+01 0.77383383E+02 1.646246 1.557513 -0.866994 2.471962 0.999264 3.155585 8.153145 0.562830 1.131066 -0.747028 0.036890 0.018368 -0.015038 0.043868 0.013813 -0.005510 0.004142 0.003511 -0.023162 -0.015767 -0.002098 0.017866 1.691174 1.982161 0.179527 -0.353277 1.488314 0.010544 1.603045 0.000199 16 H 31.966419 13.664250 30.847473 0.119587 1.111720 0.78794000E+01 0.75740262E+02 1.666601 1.561440 -0.848248 2.480836 0.999330 3.192202 8.357567 0.549141 1.160349 -0.739164 -0.031379 -0.019040 0.010844 0.038272 0.012403 -0.009367 0.007810 -0.002104 -0.014950 -0.019906 0.004943 0.014964 1.729241 2.121875 0.168113 -0.402298 1.482315 0.028232 1.583535 0.000147 17 H 25.584387 15.968532 30.387492 0.120192 1.098695 0.77576639E+01 0.73856815E+02 1.620080 1.522353 -0.849864 2.482023 0.999326 3.108078 7.948444 0.574269 1.120292 -0.749961 -0.029680 0.018376 -0.015477 0.038185 -0.010387 0.008729 0.000533 -0.007491 -0.025323 -0.015510 -0.000696 0.016205 1.686827 1.935137 -0.148508 0.453503 1.499060 -0.030148 1.626284 -0.000190 18 H 34.745257 16.582519 31.192458 0.134334 1.084772 0.76649012E+01 0.72965104E+02 1.623278 1.528831 -0.872833 2.477256 0.999362 3.093432 7.985556 0.562670 1.143519 -0.743970 0.015735 0.033973 0.016681 0.040987 0.013263 -0.005168 0.009464 -0.000391 -0.019341 -0.018837 0.001852 0.016986 1.667524 1.473497 0.177681 -0.022740 1.812979 0.390665 1.716095 -0.000099 19 H 28.989442 13.903973 32.665835 0.120384 1.140236 0.82660678E+01 0.80116330E+02 1.675332 1.585265 -0.851428 2.479149 0.999215 3.167226 8.226098 0.554304 1.140082 -0.745190 0.021588 -0.018801 0.022567 0.036453 -0.007402 0.011798 0.000409 -0.014570 -0.007362 -0.017560 0.004256 0.013304 1.730599 1.953428 -0.131441 0.418971 1.567044 -0.116809 1.671324 -0.000135 20 H 33.106329 12.727370 29.072234 0.118324 1.119039 0.80647421E+01 0.77622920E+02 1.646373 1.558321 -0.878897 2.466141 0.999115 3.160722 8.159459 0.563575 1.129158 -0.747580 -0.016615 -0.033459 -0.017214 0.041132 0.013332 -0.002689 0.007043 -0.001368 -0.018918 -0.015447 -0.001547 0.016993 1.687296 1.529987 0.125734 -0.010601 1.849072 0.407292 1.682828 -0.000306 21 H 27.370084 17.103551 34.196709 0.147288 1.135783 0.82562831E+01 0.80628980E+02 1.732089 1.631551 -0.944456 2.455625 0.998977 3.155651 8.441018 0.518742 1.209060 -0.728578 -0.036207 0.000399 0.002284 0.036281 -0.000058 -0.005008 0.003933 0.016677 -0.012351 -0.009766 -0.002277 0.012043 1.804324 2.353225 0.057392 0.081082 1.448917 0.181996 1.610830 -0.000201 22 H 33.013375 17.448459 35.016050 0.111257 1.230221 0.89765588E+01 0.89618152E+02 1.819157 1.691425 -1.038401 2.383338 0.997632 3.420989 9.286982 0.513326 1.195163 -0.729849 0.027376 0.015121 0.025679 0.040466 0.003697 0.007455 0.009211 0.030616 -0.016154 -0.018935 -0.002419 0.021354 1.962975 1.727252 0.153581 0.296579 1.639563 0.507614 2.522111 0.000253 23 H 34.163071 16.487118 33.276747 0.128188 1.118574 0.80001070E+01 0.77033787E+02 1.663621 1.566403 -0.893519 2.464819 0.999113 3.148477 8.194639 0.553068 1.150118 -0.742337 0.040159 0.003137 0.003762 0.040457 0.003785 0.005262 0.009994 0.024970 -0.001881 -0.017955 0.001475 0.016479 1.706492 2.175727 -0.062131 -0.150064 1.326929 0.131069 1.616819 -0.000258 24 H 30.564769 15.398577 31.688375 0.113313 1.233442 0.92756783E+01 0.94157175E+02 1.864416 1.750290 -1.315587 2.248675 0.995035 3.689416 10.381389 0.487183 1.238528 -0.717299 -0.015259 -0.013078 -0.026834 0.033525 -0.001514 0.001236 0.006538 0.001063 0.025048 -0.008191 -0.002892 0.011082 1.973863 2.203876 0.217241 0.215641 1.678277 0.447957 2.039436 -0.000037 25 H 21.120145 11.734230 31.005591 0.125056 1.106071 0.78781657E+01 0.75333960E+02 1.627321 1.536124 -0.897234 2.461102 0.999111 3.125069 8.023474 0.570272 1.123204 -0.749073 -0.010582 0.040427 -0.009522 0.042860 -0.010716 -0.007223 -0.002965 -0.016720 -0.025327 -0.016715 -0.001108 0.017823 1.666423 1.467772 -0.005252 -0.107893 2.056747 -0.262723 1.474749 -0.000252 26 H 22.037455 31.702234 31.810558 0.135430 1.052620 0.73818551E+01 0.69447856E+02 1.579218 1.491410 -0.831047 2.500179 0.999654 3.014276 7.675829 0.576173 1.129951 -0.747965 0.011433 -0.040466 0.002769 0.042142 -0.007820 -0.011408 -0.003284 -0.015482 -0.033245 -0.020427 0.003796 0.016631 1.620569 1.381553 -0.059646 -0.113929 2.028940 -0.240471 1.451215 -0.000098 27 H 13.016017 33.363176 29.316599 0.121293 1.119579 0.80600284E+01 0.77589212E+02 1.648242 1.559184 -0.873248 2.468975 0.999175 3.157889 8.160657 0.562538 1.131069 -0.747043 -0.037019 -0.018415 -0.014826 0.043924 0.013838 0.005680 -0.004403 0.003733 -0.022544 -0.016064 -0.001738 0.017802 1.693298 1.985158 0.180074 0.354215 1.489861 -0.010423 1.604874 -0.000290 28 H 16.956781 10.797350 30.847473 0.120943 1.107942 0.78472152E+01 0.75348369E+02 1.661883 1.557500 -0.844731 2.482213 0.999347 3.188123 8.340378 0.550271 1.159235 -0.739394 0.030680 0.018191 0.010793 0.037265 0.012794 0.009149 -0.007859 -0.001898 -0.015924 -0.020039 0.004542 0.015498 1.724093 2.114483 0.167053 0.400233 1.478549 -0.028268 1.579247 -0.000039 29 H 23.338813 32.954668 30.387492 0.118652 1.093689 0.77128568E+01 0.73281322E+02 1.610205 1.514025 -0.828313 2.489724 0.999432 3.107215 7.923105 0.578424 1.114505 -0.751370 0.030513 -0.018434 -0.015917 0.039041 -0.010394 -0.008576 -0.000285 -0.007460 -0.025494 -0.015287 -0.000986 0.016273 1.676003 1.921200 -0.146555 -0.448232 1.490625 0.029494 1.616183 0.000246 30 H 14.177943 32.340681 31.192458 0.135916 1.083176 0.76542878E+01 0.72871228E+02 1.625394 1.530748 -0.888060 2.472589 0.999325 3.088375 7.984481 0.560429 1.147979 -0.742916 -0.015500 -0.033259 0.016292 0.040148 0.013130 0.005251 -0.009377 -0.000266 -0.019139 -0.018746 0.001966 0.016780 1.669752 1.475389 0.177957 0.022910 1.815363 -0.391391 1.718504 0.000037 31 H 19.933758 35.019227 32.665835 0.120504 1.137267 0.82389433E+01 0.79779153E+02 1.671467 1.581906 -0.845573 2.481764 0.999301 3.164155 8.211376 0.555351 1.138993 -0.745449 -0.021583 0.018781 0.022259 0.036249 -0.007432 -0.011949 -0.000497 -0.014397 -0.006536 -0.017676 0.004444 0.013232 1.726441 1.948347 -0.130853 -0.417208 1.563621 0.116347 1.667355 0.000070 32 H 15.816871 11.734230 29.072234 0.118816 1.121457 0.80880164E+01 0.77934277E+02 1.652367 1.563481 -0.893285 2.460993 0.998942 3.160337 8.173737 0.560848 1.133377 -0.746584 0.016579 0.032951 -0.017171 0.040687 0.013285 0.002756 -0.007006 -0.001490 -0.019288 -0.015438 -0.001554 0.016992 1.693655 1.535157 0.126662 0.010528 1.856675 -0.410063 1.689133 0.000199 33 H 21.553116 31.819649 34.196709 0.147668 1.141714 0.83123159E+01 0.81349761E+02 1.742085 1.640246 -0.961081 2.448861 0.998798 3.160508 8.475356 0.515638 1.213744 -0.727550 0.035909 -0.000123 0.001757 0.035953 0.000044 0.005273 -0.003619 0.016397 -0.012702 -0.009497 -0.002594 0.012092 1.815206 2.369624 0.057985 -0.081910 1.456324 -0.183777 1.619669 -0.000201 34 H 15.909825 31.474741 35.016050 0.109244 1.234220 0.90101406E+01 0.90025288E+02 1.822089 1.693815 -1.042084 2.381294 0.997568 3.426992 9.302895 0.513383 1.194075 -0.730113 -0.027910 -0.014854 0.026444 0.041218 0.003418 -0.007242 -0.009417 0.030824 -0.016054 -0.019205 -0.002025 0.021230 1.966453 1.729873 0.154094 -0.297598 1.642092 -0.509263 2.527395 0.000260 35 H 14.760129 32.436082 33.276747 0.128340 1.117778 0.79955727E+01 0.76999777E+02 1.665249 1.567914 -0.905010 2.461147 0.999009 3.146172 8.196300 0.551620 1.152991 -0.741676 -0.040188 -0.002936 0.003927 0.040486 0.003703 -0.005228 -0.009956 0.025011 -0.001643 -0.017946 0.001542 0.016405 1.708212 2.177780 -0.062246 0.150337 1.328164 -0.131362 1.618690 -0.000255 36 H 18.358431 33.524623 31.688375 0.113359 1.237394 0.93152992E+01 0.94706501E+02 1.872702 1.757382 -1.331878 2.241833 0.994763 3.695553 10.423387 0.484570 1.243273 -0.716264 0.015093 0.013012 -0.026852 0.033439 -0.001404 -0.001191 -0.006298 0.001209 0.024551 -0.007952 -0.002822 0.010774 1.983200 2.214858 0.218954 -0.217471 1.685338 -0.451374 2.049403 -0.000043 37 H 24.958170 21.120145 13.037585 0.125415 1.105356 0.78732710E+01 0.75283004E+02 1.627447 1.536323 -0.902065 2.459439 0.999051 3.123672 8.022292 0.569801 1.124194 -0.748833 -0.040382 -0.010860 -0.009545 0.042892 0.010675 0.003065 -0.007330 0.016506 -0.025364 -0.016804 -0.000926 0.017730 1.666523 2.056587 0.005212 0.262649 1.468007 -0.107957 1.474977 0.000309 38 H 4.990166 22.037455 13.842552 0.134992 1.052061 0.73756207E+01 0.69360066E+02 1.576888 1.489356 -0.824621 2.502354 0.999677 3.015164 7.671245 0.577518 1.127794 -0.748479 0.040788 0.010950 0.003072 0.042344 0.008023 0.003155 -0.011254 0.015200 -0.033853 -0.020339 0.003536 0.016802 1.618114 2.025445 0.059501 0.239853 1.379724 -0.113626 1.449174 0.000068 39 H 27.790824 13.016017 11.348593 0.120728 1.121633 0.80781070E+01 0.77802115E+02 1.649780 1.560535 -0.865877 2.471772 0.999280 3.161104 8.169395 0.562543 1.130495 -0.747182 0.019129 -0.037425 -0.015100 0.044661 -0.013638 0.004413 0.005639 -0.003551 -0.022609 -0.015925 -0.001672 0.017596 1.694922 1.491152 -0.180375 0.010428 1.987270 0.354779 1.606344 -0.000289 40 H 25.895050 16.956781 12.879467 0.122181 1.107116 0.78422863E+01 0.75315174E+02 1.663930 1.559274 -0.853554 2.479493 0.999283 3.185280 8.343112 0.548571 1.162609 -0.738602 -0.018042 0.030767 0.010373 0.037145 -0.012508 0.007845 0.009371 0.002123 -0.015286 -0.020006 0.004883 0.015123 1.726343 1.480328 -0.167360 0.028393 2.117434 0.400922 1.581267 -0.000039 41 H 28.199332 23.338813 12.419486 0.120423 1.090555 0.76876504E+01 0.73003065E+02 1.609535 1.513465 -0.835360 2.488404 0.999423 3.100493 7.911292 0.577266 1.117333 -0.750678 0.018809 0.030142 -0.015226 0.038654 0.010248 0.000390 -0.008706 0.007601 -0.024558 -0.015309 -0.000705 0.016015 1.675274 1.490120 0.146415 -0.029424 1.920207 -0.447805 1.615495 -0.000190 42 H 28.813319 14.177943 13.224452 0.133570 1.085989 0.76764434E+01 0.73106566E+02 1.625028 1.530440 -0.876673 2.475517 0.999303 3.095388 7.993794 0.562090 1.144206 -0.743817 0.034460 -0.015664 0.016939 0.041470 -0.013070 0.009380 0.005190 0.000078 -0.019264 -0.018688 0.001944 0.016743 1.669349 1.814886 -0.177876 0.391202 1.475103 0.022900 1.718058 0.000038 43 H 26.134773 19.933758 14.697829 0.119964 1.140492 0.82673944E+01 0.80125862E+02 1.674891 1.584842 -0.845572 2.481096 0.999282 3.168118 8.226050 0.554712 1.139291 -0.745380 -0.018515 -0.021578 0.022107 0.036016 0.007512 0.000407 -0.012285 0.014572 -0.007381 -0.018049 0.004460 0.013589 1.730133 1.566593 0.131475 -0.116817 1.952870 -0.418895 1.670936 -0.000133 44 H 24.958170 15.816871 11.104228 0.119616 1.116927 0.80459334E+01 0.77406397E+02 1.645353 1.557331 -0.879887 2.466286 0.999118 3.156138 8.149094 0.563234 1.130360 -0.747288 -0.032850 0.016928 -0.016844 0.040612 -0.012920 0.007047 0.002861 0.001451 -0.018863 -0.015302 -0.001255 0.016558 1.686267 1.848048 -0.125716 0.407051 1.528970 0.010483 1.681783 0.000200 45 H 29.334351 21.553116 16.228703 0.147312 1.138070 0.82776237E+01 0.80900933E+02 1.735731 1.634712 -0.952038 2.452803 0.998993 3.157393 8.452873 0.517667 1.210620 -0.728241 0.000232 0.036149 0.002235 0.036219 0.000136 0.003851 0.005042 -0.016181 -0.012471 -0.009556 -0.002307 0.011863 1.808276 1.451598 -0.057585 0.182626 2.359244 -0.081333 1.613986 -0.000200 46 H 29.679259 15.909825 17.048044 0.111157 1.226473 0.89432702E+01 0.89193259E+02 1.814584 1.687635 -1.032140 2.386146 0.997644 3.416651 9.267118 0.514255 1.194241 -0.730069 0.014993 -0.027728 0.025744 0.040698 -0.003423 0.009179 -0.007385 -0.030410 -0.016668 -0.018851 -0.002337 0.021187 1.957564 1.635591 -0.152799 0.505197 1.723002 -0.295025 2.514098 0.000256 47 H 28.717918 14.760129 15.308741 0.129172 1.115904 0.79778623E+01 0.76783249E+02 1.662950 1.565800 -0.901914 2.462124 0.998983 3.143236 8.185020 0.552216 1.152437 -0.741798 0.003194 -0.040021 0.003563 0.040306 -0.003478 0.010000 -0.005387 -0.024814 -0.001508 -0.017907 0.001554 0.016353 1.705805 1.326480 0.062098 0.130978 2.174679 0.149999 1.616257 -0.000252 48 H 27.629377 18.358431 13.720369 0.114427 1.227891 0.92264489E+01 0.93548182E+02 1.860347 1.746853 -1.325334 2.245238 0.994856 3.681525 10.358655 0.487075 1.240251 -0.716933 -0.013392 0.015511 -0.026512 0.033508 0.001757 0.006243 -0.001029 -0.000873 0.024930 -0.008055 -0.002787 0.010842 1.969290 1.674826 -0.216242 0.446199 2.198476 -0.214478 2.034567 -0.000043 49 H 23.965030 27.803055 13.037585 0.125843 1.104221 0.78629561E+01 0.75159050E+02 1.626185 1.535177 -0.904313 2.458960 0.999120 3.122250 8.017050 0.570096 1.123990 -0.748874 0.040161 0.010552 -0.009070 0.042503 0.010608 -0.003186 0.007289 0.016928 -0.024845 -0.016827 -0.000888 0.017716 1.665203 2.054902 0.005257 -0.262341 1.466859 0.107783 1.473849 -0.000251 50 H 19.471434 26.885745 13.842552 0.135356 1.050415 0.73625171E+01 0.69216790E+02 1.576642 1.489177 -0.826919 2.502175 0.999661 3.011610 7.664971 0.576798 1.129529 -0.748075 -0.040498 -0.011353 0.003034 0.042168 0.007627 -0.003190 0.011421 0.015408 -0.033201 -0.020342 0.003877 0.016466 1.617859 2.024918 0.059429 -0.239757 1.379615 0.113638 1.449044 -0.000098 51 H 21.132376 11.445583 11.348593 0.120262 1.120688 0.80695628E+01 0.77690745E+02 1.647885 1.558961 -0.861307 2.473591 0.999279 3.161149 8.165058 0.563294 1.129411 -0.747444 -0.018929 0.037663 -0.015248 0.044826 -0.013748 -0.004098 -0.005570 -0.003649 -0.022883 -0.015730 -0.002047 0.017776 1.692864 1.489582 -0.179851 -0.010514 1.984406 -0.353970 1.604602 0.000200 52 H 23.028150 7.504819 12.879467 0.122106 1.101863 0.77930266E+01 0.74677183E+02 1.653425 1.550206 -0.831670 2.487771 0.999441 3.180174 8.303433 0.552739 1.156389 -0.740060 0.018890 -0.030525 0.010668 0.037449 -0.012352 -0.007746 -0.009127 0.001969 -0.015393 -0.019669 0.004695 0.014974 1.714983 1.471703 -0.165658 -0.028085 2.101852 -0.396540 1.571393 0.000148 53 H 20.723868 25.584387 12.419486 0.120252 1.090064 0.76830670E+01 0.72949862E+02 1.609277 1.513209 -0.842989 2.485355 0.999380 3.099449 7.908528 0.577194 1.117621 -0.750617 -0.019143 -0.030222 -0.015058 0.038815 0.010045 -0.000354 0.008725 0.007526 -0.024396 -0.015215 -0.000595 0.015810 1.675003 1.489846 0.146436 0.029471 1.919939 0.447760 1.615226 0.000245 54 H 20.109881 10.283657 13.224452 0.134655 1.089586 0.77096515E+01 0.73531234E+02 1.631918 1.536371 -0.891652 2.470276 0.999272 3.096870 8.013890 0.559346 1.148124 -0.742887 -0.033617 0.015839 0.016690 0.040737 -0.013091 -0.009363 -0.005434 0.000323 -0.019561 -0.018850 0.002077 0.016773 1.676677 1.823486 -0.179220 -0.394300 1.480843 -0.022911 1.725703 -0.000098 55 H 22.788427 28.989442 14.697829 0.120116 1.139157 0.82551756E+01 0.79969772E+02 1.672629 1.582895 -0.838821 2.483922 0.999330 3.167332 8.219357 0.555517 1.138175 -0.745638 0.019246 0.021920 0.022265 0.036696 0.007283 -0.000535 0.012001 0.014484 -0.006952 -0.017712 0.004548 0.013163 1.727693 1.564627 0.131062 0.116475 1.949823 0.417830 1.668630 0.000074 56 H 23.965030 8.644729 11.104228 0.119477 1.116587 0.80423261E+01 0.77360107E+02 1.644713 1.556709 -0.880351 2.466045 0.999076 3.156193 8.147624 0.563516 1.129963 -0.747381 0.032980 -0.016748 -0.016998 0.040707 -0.013044 -0.006989 -0.002790 0.001180 -0.018556 -0.015293 -0.001322 0.016615 1.685642 1.847357 -0.125700 -0.406793 1.528459 -0.010440 1.681110 -0.000305 57 H 19.588849 27.370084 16.228703 0.148127 1.136901 0.82679294E+01 0.80788120E+02 1.734938 1.634058 -0.947179 2.454733 0.998945 3.156005 8.450127 0.517590 1.211070 -0.728122 -0.000273 -0.035808 0.001952 0.035862 0.000097 -0.003857 -0.005021 -0.016629 -0.012453 -0.009678 -0.002365 0.012043 1.807439 1.451121 -0.057560 -0.182544 2.357757 0.081298 1.613438 -0.000198 58 H 19.243941 8.551775 17.048044 0.110601 1.238335 0.90471821E+01 0.90512114E+02 1.828253 1.698900 -1.051348 2.377752 0.997471 3.430467 9.326401 0.511752 1.196336 -0.729575 -0.015047 0.027442 0.025673 0.040480 -0.003744 -0.009377 0.007484 -0.030785 -0.016029 -0.019146 -0.002317 0.021463 1.973713 1.647379 -0.155174 -0.512513 1.735544 0.299744 2.538217 0.000256 59 H 20.205282 9.701471 15.308741 0.128753 1.116008 0.79806365E+01 0.76818557E+02 1.663233 1.566262 -0.906776 2.460574 0.998980 3.144164 8.188568 0.552020 1.152717 -0.741734 -0.002738 0.040201 0.003445 0.040441 -0.003871 -0.009833 0.005364 -0.024714 -0.001653 -0.017732 0.001280 0.016452 1.706038 1.326836 0.062148 -0.131124 2.174285 -0.150087 1.616994 -0.000254 60 H 21.293823 6.103169 13.720369 0.114862 1.225489 0.92037505E+01 0.93255885E+02 1.857576 1.744452 -1.319976 2.247867 0.994988 3.677101 10.341056 0.487540 1.239893 -0.717021 0.013368 -0.015314 -0.026212 0.033171 0.001701 -0.006295 0.001171 -0.001207 0.024921 -0.008177 -0.002684 0.010861 1.966198 1.672456 -0.215793 -0.444999 2.194904 0.213962 2.031235 -0.000040 61 H 15.572255 11.734230 22.898427 0.125414 1.105357 0.78732768E+01 0.75283045E+02 1.627444 1.536321 -0.902070 2.459436 0.999051 3.123678 8.022297 0.569803 1.124190 -0.748834 0.010860 0.040382 0.009545 0.042892 0.010675 -0.007330 0.003065 -0.016506 -0.025364 -0.016804 -0.000926 0.017730 1.666521 1.468005 0.005212 -0.107957 2.056583 0.262648 1.474975 0.000309 62 H 14.654945 31.702234 22.093460 0.134992 1.052061 0.73756161E+01 0.69360000E+02 1.576886 1.489354 -0.824626 2.502352 0.999677 3.015167 7.671247 0.577519 1.127791 -0.748479 -0.010950 -0.040788 -0.003072 0.042344 0.008023 -0.011254 0.003155 -0.015200 -0.033853 -0.020339 0.003536 0.016802 1.618112 1.379722 0.059501 -0.113626 2.025441 0.239852 1.449173 0.000069 63 H 23.676383 8.901576 24.587419 0.120732 1.121625 0.80780421E+01 0.77801371E+02 1.649776 1.560532 -0.865899 2.471766 0.999280 3.161091 8.169368 0.562541 1.130500 -0.747181 0.037428 -0.019127 0.015100 0.044662 -0.013637 0.005640 0.004412 0.003551 -0.022615 -0.015925 -0.001672 0.017597 1.694918 1.987264 -0.180373 0.354778 1.491148 0.010429 1.606342 0.000201 64 H 19.735619 10.797350 23.056545 0.122181 1.107095 0.78421021E+01 0.75312986E+02 1.663914 1.559260 -0.853516 2.479515 0.999283 3.185241 8.342995 0.548571 1.162615 -0.738601 -0.030772 0.018037 -0.010373 0.037146 -0.012506 0.009373 0.007847 -0.002120 -0.015287 -0.020008 0.004887 0.015121 1.726326 2.117412 -0.167359 0.400916 1.480314 0.028392 1.581252 0.000147 65 H 13.353587 8.493068 23.516526 0.120423 1.090554 0.76876409E+01 0.73002928E+02 1.609531 1.513462 -0.835363 2.488402 0.999423 3.100497 7.911291 0.577269 1.117329 -0.750679 -0.030142 -0.018809 0.015226 0.038654 0.010248 -0.008706 0.000390 -0.007601 -0.024558 -0.015309 -0.000705 0.016015 1.675270 1.920201 0.146414 -0.447803 1.490116 -0.029424 1.615491 -0.000191 66 H 22.514457 7.879081 22.711560 0.133570 1.086001 0.76765600E+01 0.73108032E+02 1.625048 1.530459 -0.876689 2.475509 0.999303 3.095405 7.993885 0.562082 1.144215 -0.743814 0.015662 -0.034462 -0.016937 0.041471 -0.013069 0.005191 0.009381 -0.000078 -0.019272 -0.018688 0.001945 0.016744 1.669371 1.475121 -0.177878 0.022903 1.814909 0.391210 1.718083 -0.000096 67 H 16.758642 10.557627 21.238183 0.119964 1.140485 0.82673291E+01 0.80125058E+02 1.674883 1.584835 -0.845568 2.481098 0.999282 3.168108 8.226011 0.554713 1.139290 -0.745380 0.021578 0.018515 -0.022107 0.036016 0.007512 -0.012285 0.000407 -0.014571 -0.007382 -0.018048 0.004460 0.013589 1.730125 1.952860 0.131474 -0.418892 1.566585 -0.116816 1.670928 -0.000133 68 H 20.875529 11.734230 24.831784 0.119611 1.116951 0.80461494E+01 0.77408990E+02 1.645374 1.557350 -0.879883 2.466283 0.999118 3.156184 8.149238 0.563232 1.130357 -0.747288 -0.016926 0.032849 0.016841 0.040610 -0.012920 0.002861 0.007046 -0.001449 -0.018867 -0.015302 -0.001255 0.016558 1.686289 1.528989 -0.125718 0.010484 1.848072 0.407059 1.681805 -0.000305 69 H 15.139284 7.358049 19.707309 0.147310 1.138082 0.82777364E+01 0.80902348E+02 1.735747 1.634726 -0.952038 2.452802 0.998993 3.157409 8.452945 0.517663 1.210625 -0.728240 -0.036149 -0.000232 -0.002235 0.036219 0.000136 0.005041 0.003851 0.016181 -0.012470 -0.009556 -0.002306 0.011862 1.808294 2.359271 -0.057586 -0.081335 1.451611 0.182629 1.614001 -0.000199 70 H 20.782575 7.013141 18.887968 0.111158 1.226491 0.89434488E+01 0.89195595E+02 1.814610 1.687658 -1.032172 2.386130 0.997644 3.416689 9.267287 0.514248 1.194250 -0.730066 0.027728 -0.014993 -0.025744 0.040698 -0.003423 -0.007385 0.009180 0.030412 -0.016668 -0.018852 -0.002336 0.021188 1.957594 1.723026 -0.152801 -0.295027 1.635614 0.505207 2.514141 0.000255 71 H 21.932271 7.974482 20.627271 0.129170 1.115927 0.79780724E+01 0.76785853E+02 1.662980 1.565826 -0.901933 2.462114 0.998982 3.143271 8.185169 0.552208 1.152446 -0.741796 0.040021 -0.003195 -0.003564 0.040306 -0.003478 -0.005387 0.010000 0.024814 -0.001507 -0.017907 0.001553 0.016353 1.705837 2.174722 0.062101 0.150005 1.326501 0.130983 1.616289 -0.000254 72 H 18.333969 9.063023 22.215643 0.114427 1.227877 0.92263230E+01 0.93546602E+02 1.860336 1.746844 -1.325307 2.245252 0.994857 3.681502 10.358579 0.487075 1.240254 -0.716933 -0.015510 0.013393 0.026511 0.033507 0.001759 -0.001029 0.006244 0.000872 0.024923 -0.008056 -0.002786 0.010841 1.969277 2.198462 -0.216240 -0.214477 1.674816 0.446194 2.034554 -0.000039 73 H 8.889345 12.727370 22.898427 0.125844 1.104216 0.78629106E+01 0.75158492E+02 1.626178 1.535171 -0.904313 2.458960 0.999120 3.122244 8.017023 0.570098 1.123988 -0.748874 -0.010552 -0.040161 0.009070 0.042503 0.010608 0.007289 -0.003186 -0.016928 -0.024845 -0.016827 -0.000888 0.017716 1.665196 1.466853 0.005257 0.107782 2.054892 -0.262340 1.473843 -0.000251 74 H 9.806655 17.220966 22.093460 0.135356 1.050402 0.73623975E+01 0.69215291E+02 1.576619 1.489155 -0.826917 2.502176 0.999661 3.011599 7.664888 0.576808 1.129515 -0.748079 0.011353 0.040498 -0.003034 0.042168 0.007627 0.011421 -0.003190 -0.015408 -0.033201 -0.020342 0.003877 0.016466 1.617834 1.379596 0.059428 0.113634 2.024884 -0.239751 1.449022 -0.000097 75 H 25.246817 15.560024 24.587419 0.120258 1.120690 0.80695716E+01 0.77690755E+02 1.647876 1.558954 -0.861287 2.473596 0.999279 3.161159 8.165047 0.563300 1.129399 -0.747447 -0.037660 0.018932 0.015248 0.044824 -0.013749 -0.005569 -0.004098 0.003648 -0.022878 -0.015729 -0.002047 0.017776 1.692854 1.984396 -0.179851 -0.353966 1.489575 -0.010513 1.604592 -0.000288 76 H 29.187581 13.664250 23.056545 0.122107 1.101883 0.77932074E+01 0.74679326E+02 1.653441 1.550220 -0.831709 2.487748 0.999441 3.180212 8.303547 0.552739 1.156383 -0.740061 0.030520 -0.018895 -0.010669 0.037448 -0.012354 -0.009124 -0.007744 -0.001973 -0.015391 -0.019668 0.004692 0.014976 1.714999 2.101874 -0.165660 -0.396546 1.471717 -0.028086 1.571408 -0.000039 77 H 11.108013 15.968532 23.516526 0.120253 1.090049 0.76829272E+01 0.72948118E+02 1.609252 1.513187 -0.842989 2.485356 0.999380 3.099434 7.908437 0.577203 1.117609 -0.750620 0.030222 0.019143 0.015058 0.038815 0.010045 0.008725 -0.000354 -0.007526 -0.024396 -0.015215 -0.000595 0.015810 1.674976 1.919906 0.146433 0.447748 1.489824 0.029471 1.615200 0.000245 78 H 26.408743 16.582519 22.711560 0.134654 1.089578 0.77095678E+01 0.73530150E+02 1.631901 1.536356 -0.891641 2.470281 0.999272 3.096859 8.013815 0.559353 1.148113 -0.742889 -0.015841 0.033614 -0.016692 0.040737 -0.013092 -0.005434 -0.009362 -0.000322 -0.019553 -0.018849 0.002076 0.016773 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3.329224 23.676383 6.619413 0.121292 1.119584 0.80600724E+01 0.77589758E+02 1.648248 1.559189 -0.873250 2.468973 0.999175 3.157896 8.160687 0.562536 1.131071 -0.747042 0.018415 0.037019 0.014826 0.043924 0.013838 -0.004403 0.005680 -0.003733 -0.022544 -0.016064 -0.001738 0.017802 1.693305 1.489867 0.180075 -0.010423 1.985167 0.354217 1.604881 -0.000289 88 H 25.895050 19.735619 5.088539 0.120943 1.107937 0.78471758E+01 0.75347867E+02 1.661876 1.557493 -0.844733 2.482212 0.999347 3.188119 8.340350 0.550273 1.159231 -0.739395 -0.018191 -0.030680 -0.010793 0.037265 0.012794 -0.007859 0.009149 0.001898 -0.015924 -0.020039 0.004542 0.015498 1.724085 1.478542 0.167051 -0.028268 2.114472 0.400230 1.579240 -0.000039 89 H 3.737732 13.353587 5.548520 0.118648 1.093700 0.77129589E+01 0.73282537E+02 1.610217 1.514036 -0.828300 2.489729 0.999432 3.107231 7.923160 0.578421 1.114506 -0.751369 0.018435 -0.030512 0.015916 0.039040 -0.010394 -0.000286 -0.008577 0.007460 -0.025494 -0.015288 -0.000985 0.016272 1.676016 1.490636 -0.146557 0.029494 1.921216 -0.448237 1.616195 -0.000191 90 H 4.351719 22.514457 4.743554 0.135916 1.083176 0.76542815E+01 0.72871153E+02 1.625393 1.530747 -0.888062 2.472588 0.999325 3.088377 7.984485 0.560430 1.147979 -0.742916 0.033259 0.015500 -0.016293 0.040148 0.013130 -0.009377 0.005251 0.000266 -0.019139 -0.018746 0.001966 0.016780 1.669750 1.815361 0.177956 -0.391391 1.475388 0.022910 1.718503 0.000036 91 H 1.673173 16.758642 3.270177 0.120506 1.137259 0.82388647E+01 0.79778189E+02 1.671457 1.581897 -0.845574 2.481766 0.999301 3.164141 8.211325 0.555353 1.138991 -0.745449 -0.018781 0.021583 -0.022259 0.036249 -0.007433 -0.000496 -0.011949 0.014396 -0.006538 -0.017676 0.004443 0.013233 1.726431 1.563612 -0.130852 0.116346 1.948335 -0.417204 1.667345 -0.000135 92 H 24.958170 20.875529 6.863778 0.118815 1.121461 0.80880478E+01 0.77934649E+02 1.652370 1.563483 -0.893288 2.460991 0.998942 3.160344 8.173757 0.560848 1.133376 -0.746584 -0.032951 -0.016579 0.017171 0.040687 0.013285 -0.007006 0.002756 0.001490 -0.019288 -0.015438 -0.001554 0.016992 1.693658 1.856678 0.126662 -0.410064 1.535160 0.010528 1.689136 0.000199 93 H 4.872751 15.139284 1.739303 0.147668 1.141713 0.83123088E+01 0.81349651E+02 1.742082 1.640242 -0.961077 2.448862 0.998798 3.160511 8.475354 0.515640 1.213740 -0.727551 0.000123 -0.035909 -0.001757 0.035952 0.000044 -0.003620 0.005273 -0.016398 -0.012701 -0.009498 -0.002594 0.012092 1.815202 1.456321 0.057984 -0.183776 2.369618 -0.081909 1.619665 -0.000201 94 H 5.217659 20.782575 0.919962 0.109243 1.234231 0.90102495E+01 0.90026674E+02 1.822102 1.693827 -1.042096 2.381287 0.997568 3.427015 9.302982 0.513381 1.194077 -0.730113 0.014854 0.027910 -0.026444 0.041218 0.003418 -0.009418 -0.007242 -0.030825 -0.016053 -0.019206 -0.002024 0.021230 1.966468 1.642103 0.154095 -0.509268 1.729885 -0.297599 2.527416 0.000259 95 H 4.256318 21.932271 2.659265 0.128338 1.117792 0.79956958E+01 0.77001293E+02 1.665266 1.567928 -0.905016 2.461144 0.999009 3.146194 8.196387 0.551616 1.152995 -0.741675 0.002936 0.040188 -0.003927 0.040486 0.003703 -0.009957 -0.005228 -0.025011 -0.001642 -0.017947 0.001542 0.016405 1.708229 1.328176 -0.062247 -0.131365 2.177805 0.150340 1.618706 -0.000255 96 H 3.167777 18.333969 4.247637 0.113359 1.237394 0.93153091E+01 0.94706649E+02 1.872704 1.757384 -1.331882 2.241831 0.994763 3.695558 10.423412 0.484569 1.243276 -0.716263 -0.013012 -0.015093 0.026852 0.033438 -0.001404 -0.006298 -0.001190 -0.001209 0.024550 -0.007952 -0.002822 0.010774 1.983202 1.685340 0.218953 -0.451374 2.214862 -0.217470 2.049405 -0.000042 97 H 23.965030 8.889345 4.930421 0.124536 1.108710 0.79012864E+01 0.75609934E+02 1.629896 1.538375 -0.903658 2.458483 0.999030 3.128433 8.034858 0.569859 1.123202 -0.749078 0.040616 -0.010491 0.009279 0.042963 -0.010833 0.003137 0.007363 0.016796 -0.025115 -0.016961 -0.000939 0.017900 1.669075 2.060593 -0.005392 0.263412 1.469826 0.108096 1.476806 -0.000252 98 H 19.471434 9.806655 4.125454 0.136213 1.048613 0.73500420E+01 0.69086853E+02 1.576674 1.489425 -0.836603 2.498843 0.999635 3.008521 7.662432 0.575734 1.131823 -0.747516 -0.040262 0.011400 -0.002757 0.041936 -0.007684 0.003172 0.011184 0.015147 -0.033563 -0.020149 0.003676 0.016473 1.617820 2.024184 -0.059274 0.239567 1.379958 0.113773 1.449319 -0.000099 99 H 21.132376 25.246817 6.619413 0.122086 1.117526 0.80427752E+01 0.77383241E+02 1.646246 1.557513 -0.866991 2.471964 0.999265 3.155579 8.153131 0.562829 1.131067 -0.747028 -0.018368 -0.036890 0.015038 0.043868 0.013813 0.004142 -0.005510 -0.003511 -0.023162 -0.015767 -0.002098 0.017866 1.691173 1.488314 0.179528 0.010544 1.982162 -0.353277 1.603045 0.000199 100 H 23.028150 4.725981 5.088539 0.119587 1.111719 0.78793885E+01 0.75740112E+02 1.666598 1.561437 -0.848248 2.480837 0.999330 3.192201 8.357558 0.549142 1.160347 -0.739164 0.019041 0.031379 -0.010844 0.038272 0.012403 0.007810 -0.009367 0.002104 -0.014950 -0.019906 0.004942 0.014964 1.729239 1.482312 0.168113 0.028232 2.121871 -0.402297 1.583532 0.000147 101 H 20.723868 11.108013 5.548520 0.120195 1.098695 0.77576693E+01 0.73856944E+02 1.620087 1.522359 -0.849880 2.482018 0.999326 3.108074 7.948461 0.574264 1.120300 -0.749959 -0.018375 0.029681 0.015477 0.038186 -0.010387 0.000533 0.008729 0.007490 -0.025323 -0.015509 -0.000697 0.016206 1.686835 1.499066 -0.148508 -0.030148 1.935147 0.453507 1.626291 0.000245 102 H 20.109881 1.947143 4.743554 0.134334 1.084763 0.76648161E+01 0.72964031E+02 1.623262 1.528817 -0.872831 2.477256 0.999362 3.093422 7.985494 0.562676 1.143511 -0.743972 -0.033973 -0.015735 -0.016681 0.040987 0.013263 0.009464 -0.005167 0.000391 -0.019341 -0.018837 0.001851 0.016986 1.667507 1.812960 0.177678 0.390658 1.473483 -0.022739 1.716077 -0.000100 103 H 22.788427 7.702958 3.270177 0.120382 1.140242 0.82661263E+01 0.80117037E+02 1.675337 1.585270 -0.851428 2.479147 0.999215 3.167239 8.226138 0.554303 1.140081 -0.745190 0.018801 -0.021587 -0.022567 0.036452 -0.007401 0.000410 0.011798 0.014571 -0.007361 -0.017561 0.004257 0.013304 1.730605 1.567049 -0.131441 -0.116809 1.953435 0.418973 1.671330 0.000071 104 H 23.965030 3.586071 6.863778 0.118324 1.119035 0.80647005E+01 0.77622396E+02 1.646367 1.558315 -0.878895 2.466142 0.999115 3.160715 8.159426 0.563578 1.129155 -0.747581 0.033459 0.016615 0.017214 0.041132 0.013332 0.007043 -0.002689 0.001369 -0.018918 -0.015446 -0.001547 0.016993 1.687289 1.849064 0.125733 0.407289 1.529981 -0.010600 1.682821 -0.000306 105 H 19.588849 9.322316 1.739303 0.147290 1.135773 0.82561958E+01 0.80627891E+02 1.732077 1.631540 -0.944459 2.455625 0.998977 3.155638 8.440963 0.518745 1.209057 -0.728578 -0.000399 0.036207 -0.002284 0.036281 -0.000059 0.003933 -0.005009 -0.016677 -0.012351 -0.009766 -0.002277 0.012043 1.804311 1.448908 0.057392 0.181994 2.353205 0.081082 1.610819 -0.000200 106 H 19.243941 3.679025 0.919962 0.111258 1.230211 0.89764642E+01 0.89616947E+02 1.819146 1.691415 -1.038390 2.383344 0.997632 3.420969 9.286906 0.513328 1.195161 -0.729849 -0.015122 -0.027376 -0.025679 0.040466 0.003697 0.009211 0.007455 -0.030615 -0.016154 -0.018934 -0.002419 0.021353 1.962962 1.639553 0.153581 0.507609 1.727241 0.296578 2.522093 0.000253 107 H 20.205282 2.529329 2.659265 0.128189 1.118563 0.80000050E+01 0.77032517E+02 1.663606 1.566390 -0.893518 2.464821 0.999113 3.148461 8.194567 0.553072 1.150113 -0.742338 -0.003137 -0.040159 -0.003762 0.040457 0.003785 0.009994 0.005262 -0.024970 -0.001881 -0.017954 0.001475 0.016479 1.706476 1.326919 -0.062129 0.131067 2.175705 -0.150061 1.616803 -0.000258 108 H 21.293823 6.127631 4.247637 0.113313 1.233441 0.92756660E+01 0.94157024E+02 1.864416 1.750290 -1.315580 2.248679 0.995035 3.689411 10.381375 0.487183 1.238529 -0.717299 0.013078 0.015260 0.026834 0.033526 -0.001514 0.006538 0.001236 -0.001063 0.025049 -0.008191 -0.002892 0.011083 1.973863 1.678277 0.217242 0.447958 2.203875 0.215643 2.039437 -0.000039 109 C 25.689572 13.509652 29.512090 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12.639285 13.603897 3.439210 7.677930 11.366297 4.825419 12.947662 -0.001059 112 C 27.054530 16.318823 31.665376 -0.140078 35.303870 0.41559098E+03 0.96221164E+04 9.326711 6.755837 0.261833 2.060612 0.999737 28.696283 80.795465 0.642359 0.411835 -1.071469 -0.009552 -0.011097 -0.007276 0.016350 -0.021347 0.009491 0.002192 -0.031886 -0.050703 -0.027075 -0.008122 0.035198 12.790684 13.637844 3.148477 7.884289 11.502199 4.903846 13.232010 0.002145 113 C 30.403323 17.847183 35.327975 -0.051119 47.732581 0.47256078E+03 0.11304065E+05 11.510236 7.278902 -0.200423 1.928474 0.998876 28.434593 81.513236 0.609009 0.420441 -1.065392 0.066117 0.034018 0.036486 0.082825 0.022114 0.018821 -0.016115 -0.057234 0.075139 -0.055366 0.018023 0.037343 18.606018 16.124665 0.462142 4.903424 13.083531 11.058624 26.609856 0.027035 114 C 28.133286 15.613839 32.329474 0.097947 38.432139 0.39473132E+03 0.90166862E+04 10.066809 6.677842 -0.205942 1.953205 0.999046 25.988456 72.533207 0.632935 0.423645 -1.064579 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4.244332 18.123599 2.571581 0.050900 41.697318 0.41240420E+03 0.95272988E+04 10.504591 6.788682 -0.092150 1.978791 0.999410 26.715298 75.066097 0.632674 0.419063 -1.067118 0.015076 0.009923 0.004976 0.018722 -0.009442 0.002406 0.017251 0.004790 -0.029023 -0.023740 0.005105 0.018634 15.502302 9.866987 0.363064 -7.709437 18.574013 -0.466500 18.065907 0.009902 266 C 2.108590 16.114568 3.781906 -0.152443 33.814905 0.39549355E+03 0.90909984E+04 9.130061 6.637149 0.157876 2.027754 0.999684 28.947521 82.595053 0.637939 0.417691 -1.062178 -0.025399 -0.022975 0.015752 0.037697 -0.012094 0.012494 -0.009691 -0.024115 0.009426 -0.021738 -0.003082 0.024820 12.316198 12.561047 3.900087 -5.227847 12.427224 -6.689825 11.960324 0.000618 267 C 25.722351 21.213100 6.454826 -0.094721 34.724035 0.40373741E+03 0.93216704E+04 9.316725 6.720211 0.049763 1.989949 0.999696 28.798263 82.154945 0.632431 0.419467 -1.061827 0.019196 0.003834 -0.013404 0.023725 0.015017 -0.008631 -0.019561 0.028845 -0.035585 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-0.159728 38.487217 0.45872005E+03 0.10906064E+05 9.904168 7.118839 0.137694 2.003782 0.999677 30.053218 86.259799 0.621848 0.414288 -1.067922 0.004732 -0.005028 0.002326 0.007286 0.008778 -0.007130 -0.012003 -0.058715 -0.032248 -0.027299 -0.012072 0.039371 13.056777 8.830154 -1.891980 -7.014155 11.856476 3.660616 18.483700 -0.005652 274 C 3.599035 20.219959 3.718659 0.077859 45.468389 0.44016153E+03 0.10301915E+05 11.158086 6.999258 -0.087223 1.976812 0.999158 26.791689 74.971750 0.627014 0.417372 -1.071679 0.013578 -0.005058 -0.006504 0.015882 0.011000 -0.011286 0.001376 0.018855 -0.002628 -0.016795 -0.002924 0.019719 17.286342 10.534064 -4.710076 -8.710847 19.496645 9.083869 21.828318 0.033846 275 C 3.612000 18.828094 3.598632 -0.195209 43.118628 0.47303522E+03 0.11412606E+05 10.823677 7.341438 -0.064656 1.936555 0.999394 31.141509 92.120236 0.594175 0.427268 -1.052338 0.022223 -0.000153 -0.005019 0.022783 0.010907 0.012607 -0.027707 0.058895 0.040707 -0.051676 0.018906 0.032770 14.751320 8.634947 -2.899942 -5.657545 20.527242 5.866339 15.091771 0.013227 276 C 5.672645 16.785550 0.715845 0.273613 37.817015 0.40539652E+03 0.93410100E+04 10.070641 6.887692 -0.054915 1.994293 0.999600 25.695154 72.501366 0.605750 0.438832 -1.053125 0.038455 -0.086352 -0.049501 0.106705 -0.004043 -0.002349 0.038621 -0.016877 0.100619 -0.032097 -0.024642 0.056738 14.406338 12.989684 0.539265 -8.688078 14.182056 -3.293998 16.047273 0.027168 277 C 23.182748 11.002828 6.423922 0.596481 23.248294 0.25349751E+03 0.52609279E+04 7.670074 5.682416 -0.026986 2.051981 0.999457 22.198455 61.978162 0.617865 0.477665 -1.017940 0.032685 0.030345 0.036319 0.057517 0.015469 -0.065990 -0.090365 -0.005196 0.068041 -0.098881 -0.026843 0.125724 10.751307 9.468358 3.259458 4.544802 11.281509 6.184832 11.504054 0.000044 278 C 22.416610 10.134441 5.385371 -0.020035 39.128836 0.42581087E+03 0.98604683E+04 10.027799 6.805328 0.060110 2.024611 0.999363 26.909298 74.325061 0.648504 0.407861 -1.080422 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0.11303906E+05 11.510160 7.278862 -0.200430 1.928473 0.998876 28.434418 81.512582 0.609011 0.420441 -1.065392 -0.034017 -0.066116 -0.036487 0.082824 0.022114 -0.016118 0.018820 0.057240 0.075140 -0.055368 0.018021 0.037347 18.605878 13.083423 0.462144 11.058519 16.124558 4.903406 26.609655 0.027099 282 C 21.078561 8.559114 3.606538 0.097942 38.432244 0.39473240E+03 0.90167160E+04 10.066820 6.677845 -0.205933 1.953208 0.999047 25.988501 72.533319 0.632935 0.423644 -1.064579 -0.006737 0.005255 -0.002918 0.009029 0.014085 0.018643 0.002419 -0.038640 0.044489 -0.037016 0.010613 0.026403 15.685693 14.732302 5.539770 7.777891 16.351425 9.815062 15.973352 0.000389 283 C 21.509085 26.037661 6.307489 -0.096283 35.664294 0.44281076E+03 0.10443702E+05 9.496812 7.050713 -0.008086 1.964517 0.999524 29.388285 84.234058 0.616866 0.420997 -1.062788 -0.000083 0.027367 -0.014751 0.031089 0.021113 -0.008555 -0.017703 -0.033369 -0.059144 -0.025885 -0.017052 0.042937 12.341750 10.693838 -1.694198 6.130849 11.147429 -5.880977 15.183984 -0.002392 284 C 22.639211 3.940275 5.401183 -0.139232 35.908337 0.41538053E+03 0.96616463E+04 9.527747 6.822639 0.128712 2.016214 0.999700 29.148599 83.539815 0.626630 0.420233 -1.061041 0.002339 -0.010603 0.014970 0.018494 0.017417 -0.000600 -0.012045 -0.021361 -0.063185 -0.025043 -0.008098 0.033142 12.758398 10.725860 -2.053463 6.517317 11.943552 -6.493398 15.605782 0.007294 285 C 23.352511 25.812859 8.074822 0.595038 23.432234 0.25705581E+03 0.53532952E+04 7.702704 5.717018 -0.002938 2.059121 0.999525 22.259755 62.253208 0.616836 0.476807 -1.018417 0.025053 -0.026183 0.041471 0.055073 -0.021269 -0.078857 0.073582 0.006555 0.020195 -0.095620 -0.024800 0.120421 10.475227 8.683236 -2.312195 5.041922 9.899170 -5.288357 12.843275 0.000902 286 C 22.653888 26.528605 6.919120 -0.018602 39.487204 0.43126317E+03 0.10022116E+05 10.086168 6.852422 0.045985 2.020646 0.999246 26.986370 74.756897 0.645523 0.408298 -1.079748 -0.018048 0.009660 -0.026423 0.033425 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292 C 19.574172 8.392775 1.746490 -0.228430 40.814974 0.45738794E+03 0.10902851E+05 10.386521 7.153802 0.006902 1.971626 0.999190 30.544439 88.747488 0.612393 0.419585 -1.060984 -0.022221 0.011386 -0.011221 0.027374 -0.005749 -0.041906 -0.012561 0.004103 -0.036947 -0.048626 0.007238 0.041388 14.825311 12.817287 2.476917 9.768756 13.225774 3.593561 18.432873 -0.001481 293 C 20.254205 7.751881 2.682264 0.059898 42.697246 0.39811327E+03 0.91119064E+04 10.685399 6.659837 -0.146177 1.963112 0.999012 26.428023 73.794530 0.640548 0.417784 -1.068463 -0.002752 0.009100 0.023303 0.025168 -0.008305 -0.025125 0.001625 0.045521 -0.007522 -0.023862 -0.016329 0.040190 16.889303 12.673175 4.788374 9.393285 19.881865 6.485721 18.112869 0.013033 294 C 19.544818 5.616383 1.540217 0.056778 40.274319 0.41008058E+03 0.94841061E+04 10.315930 6.822823 -0.145861 1.964785 0.999286 26.849477 76.108530 0.622141 0.425687 -1.060268 -0.009421 -0.021719 0.012338 0.026696 -0.000566 -0.006066 0.003017 0.002467 0.015141 -0.005772 -0.003584 0.009356 15.063016 10.560520 -0.874843 8.883698 14.115598 -0.406568 20.512931 0.003203 295 C 21.491962 3.449086 4.811832 0.089015 39.364680 0.40764085E+03 0.93936679E+04 10.232621 6.777066 -0.171615 1.954900 0.999311 26.534235 74.560374 0.629088 0.422510 -1.064513 0.004876 -0.006871 0.015017 0.017219 -0.012326 0.012186 0.000500 -0.018980 0.048947 -0.026658 0.005753 0.020905 15.366701 11.870033 -3.077857 8.086113 14.871303 -9.197973 19.358767 0.001001 296 C 19.620894 4.168257 1.614246 -0.118089 38.638832 0.45059018E+03 0.10705882E+05 10.013572 7.135190 -0.028949 1.957391 0.999543 29.863861 86.766520 0.608422 0.423702 -1.057883 0.001005 0.019956 0.021595 0.029421 0.012217 0.007559 0.029158 -0.020125 -0.036269 -0.030379 -0.008796 0.039175 13.078433 8.311082 -2.072437 6.300276 13.038456 -3.478025 17.885761 0.023990 297 C 20.214332 3.459359 2.645609 -0.157995 38.396986 0.45745903E+03 0.10868653E+05 9.890641 7.110728 0.136812 2.004141 0.999694 30.008986 86.104766 0.621978 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11.654314 4.681208 10.564659 -0.053414 341 O 18.737586 28.299136 35.718958 -0.404283 28.882846 0.42170611E+03 0.95428170E+04 7.557696 6.336152 0.060184 2.098700 0.998547 25.528387 65.158922 0.758170 0.357004 -1.140292 -0.052315 0.029086 0.038986 0.071434 -0.051242 -0.055034 0.055117 0.146491 0.002605 -0.105653 -0.022579 0.128232 8.919397 11.505765 -2.327639 -3.885209 7.264626 1.701916 7.987802 0.044118 342 O 21.042847 28.081428 34.614285 -0.647121 29.415717 0.48651536E+03 0.11391227E+05 7.414597 6.722876 0.448577 2.168509 0.998435 28.531472 73.679154 0.750909 0.348373 -1.149178 0.049242 -0.050891 -0.115487 0.135469 -0.010500 -0.015964 -0.005992 -0.030735 0.036841 -0.031390 0.012340 0.019050 8.026176 7.689716 -1.690294 -2.976342 7.028745 1.475717 9.360066 0.083322 343 O 24.363020 10.540014 6.678348 -0.552143 32.140604 0.50356441E+03 0.11902797E+05 8.041255 6.892645 0.423488 2.171532 0.998965 27.738456 72.178112 0.732426 0.353792 -1.143750 -0.009630 -0.005697 -0.016674 0.020080 -0.004647 0.011886 -0.040199 0.082915 -0.009072 -0.065779 0.016787 0.048992 9.735512 10.989312 2.546701 4.119874 8.106635 2.693714 10.110589 -0.057257 344 O 22.622822 11.953650 6.863060 -0.481921 29.449442 0.41898855E+03 0.94969638E+04 7.655920 6.328646 0.303083 2.156388 0.999131 26.332535 67.988039 0.753829 0.358468 -1.135412 0.000126 -0.011669 -0.010610 0.015772 0.019103 -0.042588 -0.021527 -0.069291 0.062504 -0.066661 0.004431 0.062230 9.761083 6.895405 2.036970 1.966659 11.837208 5.350898 10.550634 0.052304 345 O 24.385280 26.281788 8.552052 -0.507494 30.827866 0.45525289E+03 0.10524433E+05 7.873038 6.587770 0.319465 2.151289 0.999162 26.933318 69.991275 0.741148 0.357483 -1.137370 -0.014210 -0.002836 -0.008962 0.017037 -0.022167 0.002438 0.044096 0.075753 0.037252 -0.072318 0.027814 0.044504 9.595341 9.811593 -1.994567 4.735625 7.661019 -2.289101 11.313412 -0.045966 346 O 22.774239 24.717713 8.358716 -0.533130 31.107623 0.48266960E+03 0.11296558E+05 7.890030 6.762577 0.417156 2.178499 0.998902 27.306079 70.863872 0.736553 0.355309 -1.141729 -0.003243 0.010867 -0.016317 0.019870 0.000034 -0.045908 0.001613 -0.064291 -0.015551 -0.064877 0.029809 0.035068 9.616246 6.639386 -1.558799 1.724788 11.649408 -4.678154 10.559944 0.066319 347 O 30.185614 20.624064 35.718958 -0.404028 28.863404 0.42132965E+03 0.95320123E+04 7.553692 6.332557 0.062807 2.099706 0.998495 25.522630 65.132909 0.758536 0.356917 -1.140379 0.050755 -0.029281 0.039088 0.070437 -0.050177 0.053552 -0.055184 0.147651 -0.000540 -0.105798 -0.021170 0.126968 8.915073 11.499202 -2.325864 3.883811 7.260591 -1.701164 7.985426 0.044052 348 O 27.880353 20.841772 34.614285 -0.645505 29.376414 0.48573004E+03 0.11368255E+05 7.408115 6.717633 0.447857 2.168464 0.998453 28.510512 73.610342 0.751170 0.348393 -1.149161 -0.047860 0.050559 -0.113771 0.133382 -0.010870 0.017104 0.005753 -0.030855 0.038609 -0.032485 0.012426 0.020059 8.018703 7.682881 -1.687980 2.972125 7.022978 -1.473290 9.350248 0.083469 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.036058 The total net atomic charge of the unit cell is 0.000007 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= 3624462 The rms potential error without charges in kcal/mol is= 8.98286 The rms potential error with partial charges in kcal/mol is= 0.93424 The RRMSE value at monopole order= 0.10400 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.94072 The RRMSE value at monopole order with cloud penetration is= 0.10472 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.18086 The RRMSE value at dipole order= 0.02013 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.17449 The RRMSE value at dipole order with cloud penetration= 0.01942 ****************************************************** 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.