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16.794674 0.000000 0.877822 Cu 25.810560 17.242482 0.000000 0.878299 Cu 7.749462 14.131326 0.000000 0.877844 Cu 5.115494 13.683518 0.000000 0.878317 H 21.948201 14.590880 10.355625 0.141231 H 21.175058 18.583427 10.296992 0.143031 H 19.925646 16.236145 7.261567 0.134756 H 22.857422 14.080599 14.942590 0.126415 H 25.523242 14.631079 18.014097 0.125352 H 24.518154 17.720588 15.555990 0.123339 H 26.219086 18.957628 16.642969 0.140166 H 22.371886 14.887768 12.741569 0.141891 H 25.786163 43.197426 18.059200 0.148860 H 27.171610 21.008021 16.976731 0.141075 H 29.654970 23.349118 19.186773 0.137330 H 29.395184 19.365849 19.944501 0.146968 H 26.952062 37.435911 19.371695 0.137518 H 24.570765 39.146121 16.534722 0.147842 H 26.222216 41.431550 19.488962 0.142042 H 8.977840 16.335107 10.355625 0.141232 H 9.750983 12.342560 10.296992 0.143034 H 11.000399 14.689845 7.261567 0.134754 H 38.994614 16.845383 14.942590 0.126420 H 36.328789 16.294898 18.014097 0.125352 H 37.333881 13.205392 15.555990 0.123337 H 35.632948 11.968352 16.642969 0.140166 H 39.480152 16.038216 12.741569 0.141891 H 36.065923 18.654552 18.059200 0.148860 H 34.680477 40.843958 16.976731 0.141078 H 32.197114 38.502858 19.186773 0.137330 H 32.456899 42.486126 19.944501 0.146970 H 34.900022 24.416065 19.371695 0.137515 H 37.281322 22.705859 16.534722 0.147843 H 35.629868 20.420426 19.488962 0.142036 H 14.590896 8.977811 10.355625 0.141235 H 18.583444 9.750961 10.296992 0.143030 H 16.236165 11.000374 7.261567 0.134753 H 14.080667 38.994584 14.942590 0.126412 H 14.631143 36.328761 18.014097 0.125344 H 17.720654 37.333858 15.555990 0.123336 H 18.957690 35.632927 16.642969 0.140167 H 14.887837 39.480124 12.741569 0.141892 H 43.197489 36.065890 18.059200 0.148860 H 21.008082 34.680406 16.976731 0.141073 H 23.349174 32.197047 19.186773 0.137330 H 19.365905 32.456825 19.944501 0.146976 H 37.435972 34.899979 19.371695 0.137520 H 39.146186 37.281283 16.534722 0.147843 H 41.431612 35.629833 19.488962 0.142040 H 16.335145 21.948176 10.355625 0.141236 H 12.342597 21.175026 10.296992 0.143037 H 14.689880 19.925617 7.261567 0.134754 H 16.845423 22.857397 14.942590 0.126412 H 16.294943 25.523217 18.014097 0.125342 H 13.205435 24.518123 15.555990 0.123336 H 11.968397 26.219052 16.642969 0.140165 H 16.038255 22.371860 12.741569 0.141892 H 18.654597 25.786088 18.059200 0.148859 H 40.844005 27.171573 16.976731 0.141076 H 38.502910 29.654929 19.186773 0.137326 H 42.486178 29.395151 19.944501 0.146975 H 24.416112 26.951997 19.371695 0.137521 H 22.705902 24.570697 16.534722 0.147841 H 20.420471 26.222143 19.488962 0.142035 H 24.440866 31.798106 12.195824 0.141232 H 25.214009 27.805559 12.254457 0.143031 H 26.463421 30.152841 15.289882 0.134755 H 23.531645 32.308387 7.608859 0.126415 H 20.865825 31.757907 4.537352 0.125352 H 21.870913 28.668398 6.995459 0.123339 H 20.169981 27.431358 5.908480 0.140166 H 24.017181 31.501218 9.809880 0.141891 H 20.602904 3.191560 4.492249 0.148860 H 19.217457 25.380965 5.574718 0.141075 H 16.734097 23.039868 3.364676 0.137331 H 16.993883 27.023137 2.606948 0.146968 H 19.437005 8.953075 3.179754 0.137518 H 21.818302 7.242865 6.016727 0.147842 H 20.166851 4.957436 3.062487 0.142041 H 37.411227 30.053879 12.195824 0.141232 H 36.638084 34.046426 12.254457 0.143034 H 35.388668 31.699141 15.289882 0.134754 H 7.394453 29.543603 7.608859 0.126420 H 10.060278 30.094088 4.537352 0.125352 H 9.055186 33.183594 6.995459 0.123337 H 10.756119 34.420634 5.908480 0.140166 H 6.908915 30.350770 9.809880 0.141891 H 10.323144 27.734434 4.492249 0.148859 H 11.708590 5.545028 5.574718 0.141078 H 14.191953 7.886128 3.364676 0.137330 H 13.932168 3.902860 2.606948 0.146969 H 11.489045 21.972921 3.179754 0.137515 H 9.107745 23.683127 6.016727 0.147843 H 10.759199 25.968560 3.062487 0.142036 H 31.798171 37.411175 12.195824 0.141235 H 27.805623 36.638025 12.254457 0.143030 H 30.152902 35.388612 15.289882 0.134754 H 32.308400 7.394402 7.608859 0.126412 H 31.757924 10.060225 4.537352 0.125344 H 28.668413 9.055128 6.995459 0.123336 H 27.431377 10.756059 5.908480 0.140167 H 31.501230 6.908862 9.809880 0.141892 H 3.191578 10.323096 4.492249 0.148860 H 25.380985 11.708580 5.574718 0.141073 H 23.039893 14.191939 3.364676 0.137330 H 27.023162 13.932161 2.606948 0.146976 H 8.953095 11.489007 3.179754 0.137520 H 7.242881 9.107703 6.016727 0.147843 H 4.957455 10.759153 3.062487 0.142040 H 30.053922 24.440810 12.195824 0.141235 H 34.046470 25.213960 12.254457 0.143036 H 31.699187 26.463369 15.289882 0.134753 H 29.543644 23.531589 7.608859 0.126412 H 30.094124 20.865769 4.537352 0.125343 H 33.183632 21.870863 6.995459 0.123336 H 34.420670 20.169934 5.908480 0.140165 H 30.350812 24.017126 9.809880 0.141892 H 27.734470 20.602898 4.492249 0.148859 H 5.545062 19.217413 5.574718 0.141076 H 7.886157 16.734057 3.364676 0.137326 H 3.902889 16.993835 2.606948 0.146975 H 21.972955 19.436989 3.179754 0.137523 H 23.683165 21.818289 6.016727 0.147840 H 25.968596 20.166843 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0.003929 C 29.138810 20.130340 19.437545 -0.161150 C 27.970433 23.539005 17.144063 0.604427 C 26.538274 38.206896 19.000498 -0.117752 C 25.741621 38.094017 17.858943 0.000309 C 25.107640 39.220652 17.313649 -0.164814 C 25.282992 40.451197 17.941482 0.164596 C 26.099747 40.582632 19.078526 -0.179996 C 26.725069 39.455069 19.594052 0.003809 C 25.621008 36.785229 17.152632 0.603870 C 27.663363 39.610317 20.743274 0.600525 C 30.753767 21.541802 20.793338 0.606440 C 19.964926 18.799910 7.938561 0.603481 C 10.043243 17.034654 7.996744 0.607741 C 9.992522 15.697414 8.698094 0.005969 C 9.353899 15.574327 9.926697 -0.178747 C 9.274417 14.325844 10.510328 0.161117 C 9.812218 13.195500 9.885653 -0.160449 C 10.433213 13.336523 8.663816 0.004605 C 10.541148 14.590573 8.087401 -0.120538 C 38.255479 14.934156 15.096391 0.090599 C 38.410111 16.285622 15.442781 -0.191019 C 37.692628 16.802086 16.535624 0.082450 C 36.817420 15.948527 17.276665 -0.194634 C 36.678251 14.612524 16.920352 0.087943 C 37.420475 14.117709 15.805860 -0.189030 C 35.874173 13.703300 17.702887 0.118014 C 35.413374 12.478630 17.414229 -0.166255 C 39.449224 15.098065 12.856581 -0.169368 C 38.942036 14.433156 13.916499 0.123588 C 36.851444 18.960720 17.622604 -0.171801 C 37.754482 18.209218 16.887878 0.107158 C 33.638272 41.832970 18.442575 0.167291 C 34.036597 40.742211 17.669511 -0.177006 C 33.467866 39.496511 17.937874 0.004055 C 32.550909 39.358271 18.975240 -0.123795 C 32.147945 40.484596 19.706358 0.003947 C 32.713274 41.721636 19.437545 -0.161152 C 33.881654 38.312974 17.144063 0.604428 C 35.313810 23.645080 19.000498 -0.117755 C 36.110465 23.757961 17.858943 0.000308 C 36.744446 22.631327 17.313649 -0.164813 C 36.569093 21.400781 17.941482 0.164587 C 35.752337 21.269345 19.078526 -0.179974 C 35.127015 22.396906 19.594052 0.003790 C 36.231079 25.066749 17.152632 0.603897 C 34.188719 22.241657 20.743274 0.600520 C 31.098315 40.310173 20.793338 0.606424 C 10.961118 12.126080 7.938561 0.603482 C 13.891353 10.043214 7.996744 0.607719 C 15.228593 9.992494 8.698094 0.005972 C 15.351677 9.353872 9.926697 -0.178752 C 16.600159 9.274392 10.510328 0.161115 C 17.730505 9.812195 9.885653 -0.160446 C 17.589485 10.433190 8.663816 0.004607 C 16.335436 10.541122 8.087401 -0.120543 C 15.991892 38.255453 15.096391 0.090597 C 14.640426 38.410082 15.442781 -0.191009 C 14.123960 37.692599 16.535624 0.082459 C 14.977515 36.817392 17.276665 -0.194628 C 16.313519 36.678225 16.920352 0.087937 C 16.808337 37.420450 15.805860 -0.189028 C 17.222741 35.874149 17.702887 0.118015 C 18.447410 35.413352 17.414229 -0.166248 C 15.827988 39.449198 12.856581 -0.169370 C 16.492895 38.942011 13.916499 0.123606 C 42.891323 36.851411 17.622604 -0.171807 C 12.716827 37.754450 16.887878 0.107140 C 20.019066 33.638199 18.442575 0.167294 C 21.109827 34.036526 17.669511 -0.177003 C 22.355525 33.467797 17.937874 0.004054 C 22.493762 32.550840 18.975240 -0.123784 C 21.367436 32.147874 19.706358 0.003941 C 20.130397 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15.805860 -0.189026 C 13.703345 25.977829 17.702887 0.118014 C 12.478676 26.438627 17.414229 -0.166247 C 15.098104 22.402786 12.856581 -0.169375 C 14.433196 22.909972 13.916499 0.123616 C 18.960763 25.000567 17.622604 -0.171793 C 18.209260 24.097529 16.887878 0.107138 C 41.833019 28.213778 18.442575 0.167293 C 40.742259 27.815452 17.669511 -0.177006 C 39.496561 28.384181 17.937874 0.004057 C 39.358323 29.301136 18.975240 -0.123787 C 40.484648 29.704102 19.706358 0.003927 C 41.721687 29.138774 19.437545 -0.161160 C 38.313023 27.970392 17.144063 0.604430 C 23.645126 26.538207 19.000498 -0.117772 C 23.758006 25.741554 17.858943 0.000317 C 22.631371 25.107572 17.313649 -0.164812 C 21.400825 25.282922 17.941482 0.164586 C 21.269390 26.099677 19.078526 -0.179973 C 22.396953 26.725000 19.594052 0.003798 C 25.066794 25.620943 17.152632 0.603900 C 22.241705 27.663294 20.743274 0.600519 C 40.310226 30.753729 20.793338 0.606445 C 12.126115 19.964893 7.938561 0.603484 C 25.506266 32.497650 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18.418634 22.849981 5.407386 0.604407 C 19.850793 8.182090 3.550951 -0.117752 C 20.647446 8.294969 4.692506 0.000309 C 21.281427 7.168334 5.237800 -0.164814 C 21.106075 5.937789 4.609967 0.164597 C 20.289320 5.806354 3.472923 -0.179995 C 19.663998 6.933917 2.957397 0.003809 C 20.768059 9.603757 5.398817 0.603868 C 18.725704 6.778669 1.808175 0.600523 C 15.635300 24.847184 1.758111 0.606441 C 26.424141 27.589076 14.612888 0.603493 C 36.345824 29.354332 14.554705 0.607741 C 36.396545 30.691572 13.853355 0.005969 C 37.035168 30.814659 12.624752 -0.178747 C 37.114650 32.063142 12.041121 0.161117 C 36.576849 33.193486 12.665796 -0.160449 C 35.955854 33.052463 13.887633 0.004605 C 35.847919 31.798413 14.464048 -0.120538 C 8.133588 31.454830 7.455058 0.090599 C 7.978956 30.103364 7.108668 -0.191019 C 8.696439 29.586900 6.015825 0.082450 C 9.571647 30.440459 5.274784 -0.194634 C 9.710816 31.776462 5.631097 0.087943 C 8.968592 32.271277 6.745589 -0.189030 C 10.514894 32.685686 4.848562 0.118014 C 10.975693 33.910356 5.137220 -0.166255 C 6.939843 31.290921 9.694868 -0.169368 C 7.447031 31.955830 8.634950 0.123588 C 9.537623 27.428266 4.928845 -0.171801 C 8.634585 28.179768 5.663571 0.107158 C 12.750795 4.556016 4.108874 0.167291 C 12.352470 5.646775 4.881938 -0.177005 C 12.921201 6.892475 4.613575 0.004055 C 13.838158 7.030715 3.576209 -0.123795 C 14.241122 5.904390 2.845091 0.003946 C 13.675793 4.667350 3.113904 -0.161152 C 12.507413 8.076012 5.407386 0.604427 C 11.075257 22.743906 3.550951 -0.117755 C 10.278602 22.631025 4.692506 0.000308 C 9.644621 23.757659 5.237800 -0.164814 C 9.819974 24.988205 4.609967 0.164587 C 10.636730 25.119641 3.472923 -0.179974 C 11.262052 23.992080 2.957397 0.003790 C 10.157988 21.322237 5.398817 0.603897 C 12.200348 24.147329 1.808175 0.600522 C 15.290752 6.078813 1.758111 0.606423 C 35.427949 34.262906 14.612888 0.603482 C 32.497714 36.345772 14.554705 0.607719 C 31.160474 36.396492 13.853355 0.005971 C 31.037390 37.035114 12.624752 -0.178752 C 29.788908 37.114594 12.041121 0.161114 C 28.658562 36.576791 12.665796 -0.160447 C 28.799582 35.955796 13.887633 0.004607 C 30.053631 35.847864 14.464048 -0.120542 C 30.397175 8.133533 7.455058 0.090597 C 31.748641 7.978904 7.108668 -0.191009 C 32.265107 8.696387 6.015825 0.082459 C 31.411552 9.571594 5.274784 -0.194628 C 30.075548 9.710761 5.631097 0.087937 C 29.580730 8.968536 6.745589 -0.189029 C 29.166326 10.514837 4.848562 0.118015 C 27.941657 10.975634 5.137220 -0.166248 C 30.561079 6.939788 9.694868 -0.169370 C 29.896172 7.446975 8.634950 0.123606 C 3.497744 9.537575 4.928845 -0.171807 C 33.672240 8.634536 5.663571 0.107140 C 26.370001 12.750787 4.108874 0.167294 C 25.279240 12.352460 4.881938 -0.177003 C 24.033542 12.921189 4.613575 0.004053 C 23.895305 13.838146 3.576209 -0.123784 C 25.021631 14.241112 2.845091 0.003941 C 26.258670 13.675785 3.113904 -0.161156 C 22.850003 12.507399 5.407386 0.604433 C 8.182109 11.075217 3.550951 -0.117756 C 8.294987 10.278562 4.692506 0.000310 C 7.168351 9.644579 5.237800 -0.164814 C 5.937806 9.819930 4.609967 0.164592 C 5.806373 10.636686 3.472923 -0.179994 C 6.933936 11.262010 2.957397 0.003808 C 9.603774 10.157951 5.398817 0.603889 C 6.778690 12.200306 1.808175 0.600508 C 24.847211 15.290741 1.758111 0.606419 C 27.589137 35.427889 14.612888 0.603475 C 29.354376 25.506209 14.554705 0.607741 C 30.691617 25.455491 13.853355 0.005963 C 30.814702 24.816870 12.624752 -0.178755 C 32.063185 24.737391 12.041121 0.161122 C 33.193531 25.275193 12.665796 -0.160463 C 33.052508 25.896187 13.887633 0.004616 C 31.798459 26.004118 14.464048 -0.120532 C 31.454870 22.792457 7.455058 0.090593 C 30.103404 22.947088 7.108668 -0.191009 C 29.586939 22.229605 6.015825 0.082462 C 30.440496 21.354400 5.274784 -0.194627 C 31.776499 21.215233 5.631097 0.087938 C 32.271315 21.957456 6.745589 -0.189025 C 32.685722 20.411157 4.848562 0.118014 C 33.910391 19.950359 5.137220 -0.166246 C 31.290963 23.986200 9.694868 -0.169374 C 31.955871 23.479014 8.634950 0.123615 C 27.428304 21.388419 4.928845 -0.171792 C 28.179807 22.291457 5.663571 0.107138 C 4.556048 18.175208 4.108874 0.167293 C 5.646808 18.573534 4.881938 -0.177006 C 6.892506 18.004805 4.613575 0.004057 C 7.030744 17.087850 3.576209 -0.123788 C 5.904419 16.684884 2.845091 0.003927 C 4.667380 17.250212 3.113904 -0.161160 C 8.076044 18.418594 5.407386 0.604430 C 22.743941 19.850779 3.550951 -0.117770 C 22.631061 20.647432 4.692506 0.000321 C 23.757696 21.281414 5.237800 -0.164815 C 24.988242 21.106064 4.609967 0.164585 C 25.119677 20.289309 3.472923 -0.179976 C 23.992114 19.663986 2.957397 0.003797 C 21.322273 20.768043 5.398817 0.603907 C 24.147362 18.725692 1.808175 0.600518 C 6.078841 15.635257 1.758111 0.606446 C 34.262952 26.424093 14.612888 0.603484 N 26.537618 16.873214 18.898114 -0.229361 N 27.323140 17.862846 19.344633 -0.114637 N 27.273661 18.833923 18.411003 0.113227 N 22.752281 17.813368 13.684219 -0.232789 N 22.143040 17.992739 12.486286 -0.118849 N 21.942019 16.758792 11.990605 0.117453 N 24.515102 41.629478 17.576599 0.122457 N 23.377026 41.595460 16.854953 -0.112858 N 23.132659 11.881759 16.447674 -0.209262 N 35.314412 14.052763 18.898114 -0.229361 N 34.528944 43.989130 19.344633 -0.114636 N 34.578424 43.018055 18.411003 0.113231 N 39.099756 13.112616 13.684219 -0.232775 N 8.782999 12.933245 12.486286 -0.118851 N 8.984020 14.167193 11.990605 0.117452 N 37.336984 20.222500 17.576599 0.122456 N 38.475062 20.256520 16.854953 -0.112845 N 38.719375 19.044221 16.447674 -0.209265 N 16.873276 35.314388 18.898114 -0.229368 N 17.862906 34.528867 19.344633 -0.114632 N 18.833983 34.578349 18.411003 0.113225 N 17.813436 39.099733 13.684219 -0.232790 N 17.992754 8.782976 12.486286 -0.118850 N 16.758808 8.983996 11.990605 0.117449 N 41.629543 37.336949 17.576599 0.122466 N 41.595527 38.475026 16.854953 -0.112849 N 11.881827 38.719342 16.447674 -0.209254 N 14.052809 26.537589 18.898114 -0.229368 N 43.989178 27.323109 19.344633 -0.114632 N 43.018102 27.273628 18.411003 0.113227 N 13.112655 22.752250 13.684219 -0.232793 N 12.933284 22.143008 12.486286 -0.118842 N 14.167231 21.941990 11.990605 0.117443 N 20.222543 24.515029 17.576599 0.122455 N 20.256560 23.376953 16.854953 -0.112845 N 19.044261 23.132638 16.447674 -0.209259 N 19.851449 29.515772 3.653335 -0.229360 N 19.065927 28.526140 3.206816 -0.114637 N 19.115406 27.555063 4.140446 0.113227 N 23.636786 28.575618 8.867230 -0.232789 N 24.246027 28.396247 10.065163 -0.118849 N 24.447048 29.630194 10.560844 0.117453 N 21.873965 4.759508 4.974850 0.122457 N 23.012041 4.793526 5.696496 -0.112858 N 23.256408 34.507227 6.103775 -0.209262 N 11.074655 32.336223 3.653335 -0.229361 N 11.860123 2.399856 3.206816 -0.114636 N 11.810643 3.370931 4.140446 0.113231 N 7.289311 33.276370 8.867230 -0.232775 N 37.606068 33.455741 10.065163 -0.118851 N 37.405047 32.221793 10.560844 0.117452 N 9.052083 26.166486 4.974850 0.122456 N 7.914005 26.132466 5.696496 -0.112845 N 7.669692 27.344765 6.103775 -0.209265 N 29.515791 11.074598 3.653335 -0.229368 N 28.526161 11.860119 3.206816 -0.114631 N 27.555084 11.810637 4.140446 0.113225 N 28.575631 7.289253 8.867230 -0.232790 N 28.396313 37.606010 10.065163 -0.118849 N 29.630259 37.404990 10.560844 0.117449 N 4.759524 9.052037 4.974850 0.122466 N 4.793540 7.913960 5.696496 -0.112849 N 34.507240 7.669644 6.103775 -0.209254 N 32.336258 19.851397 3.653335 -0.229368 N 2.399889 19.065877 3.206816 -0.114632 N 3.370965 19.115358 4.140446 0.113226 N 33.276412 23.636736 8.867230 -0.232796 N 33.455783 24.245978 10.065163 -0.118842 N 32.221836 24.446996 10.560844 0.117444 N 26.166524 21.873957 4.974850 0.122456 N 26.132507 23.012033 5.696496 -0.112844 N 27.344806 23.256348 6.103775 -0.209259 O 21.591623 12.975307 8.456342 -0.526855 O 20.121712 13.824536 7.007637 -0.536546 O 19.394651 18.599820 6.854738 -0.520336 O 20.153885 19.924998 8.500994 -0.528726 O 25.012694 36.784611 16.065201 -0.521643 O 26.177983 35.796525 17.701083 -0.533210 O 27.859436 40.785196 21.163182 -0.538059 O 28.209514 38.563163 21.180772 -0.521992 O 31.293733 20.486297 21.187537 -0.514057 O 30.965921 22.707402 21.168594 -0.530928 O 27.256661 23.332729 16.122933 -0.535712 O 28.359483 24.657907 17.562166 -0.529005 O 9.334421 17.950682 8.456342 -0.526869 O 10.804333 17.101455 7.007637 -0.536581 O 11.531395 12.326172 6.854738 -0.520348 O 10.772158 11.000991 8.500994 -0.528690 O 36.839394 25.067369 16.065201 -0.521668 O 35.674103 26.055453 17.701083 -0.533236 O 33.992646 21.066778 21.163182 -0.538063 O 33.642567 23.288811 21.180772 -0.521976 O 30.558349 41.365677 21.187537 -0.514064 O 30.886161 39.144571 21.168594 -0.530934 O 34.595427 38.519251 16.122933 -0.535677 O 33.492603 37.194071 17.562166 -0.529006 O 12.975324 9.334389 8.456342 -0.526799 O 13.824555 10.804303 7.007637 -0.536579 O 18.599840 11.531373 6.854738 -0.520329 O 19.925017 10.772139 8.500994 -0.528735 O 36.784676 36.839350 16.065201 -0.521603 O 35.796587 35.674058 17.701083 -0.533251 O 40.785255 33.992609 21.163182 -0.538058 O 38.563221 33.642527 21.180772 -0.521969 O 20.486350 30.558277 21.187537 -0.514060 O 22.707456 30.886092 21.168594 -0.530930 O 23.332790 34.595360 16.122933 -0.535726 O 24.657966 33.492538 17.562166 -0.528969 O 17.950720 21.591600 8.456342 -0.526866 O 17.101490 20.121688 7.007637 -0.536526 O 12.326205 19.394618 6.854738 -0.520347 O 11.001027 20.153850 8.500994 -0.528716 O 25.067412 25.012630 16.065201 -0.521671 O 26.055499 26.177920 17.701083 -0.533242 O 21.066827 27.859365 21.163182 -0.538064 O 23.288860 28.209447 21.180772 -0.521980 O 41.365731 31.293697 21.187537 -0.514065 O 39.144625 30.965881 21.168594 -0.530931 O 38.519298 27.256620 16.122933 -0.535710 O 37.194120 28.359440 17.562166 -0.529002 O 24.797444 33.413679 14.095107 -0.526859 O 26.267355 32.564450 15.543812 -0.536551 O 26.994416 27.789166 15.696711 -0.520351 O 26.235182 26.463988 14.050455 -0.528722 O 21.376373 9.604375 6.486248 -0.521639 O 20.211084 10.592461 4.850366 -0.533206 O 18.529631 5.603790 1.388267 -0.538055 O 18.179553 7.825823 1.370677 -0.521986 O 15.095334 25.902689 1.363912 -0.514062 O 15.423146 23.681584 1.382855 -0.530935 O 19.132406 23.056257 6.428516 -0.535711 O 18.029584 21.731079 4.989283 -0.528945 O 37.054646 28.438304 14.095107 -0.526868 O 35.584734 29.287531 15.543812 -0.536580 O 34.857672 34.062814 15.696711 -0.520349 O 35.616909 35.387995 14.050455 -0.528691 O 9.549673 21.321617 6.486248 -0.521669 O 10.714964 20.333533 4.850366 -0.533237 O 12.396421 25.322208 1.388267 -0.538067 O 12.746500 23.100175 1.370677 -0.521983 O 15.830718 5.023309 1.363912 -0.514060 O 15.502906 7.244415 1.382855 -0.530927 O 11.793640 7.869735 6.428516 -0.535676 O 12.896464 9.194915 4.989283 -0.529004 O 33.413743 37.054597 14.095107 -0.526800 O 32.564512 35.584683 15.543812 -0.536580 O 27.789227 34.857613 15.696711 -0.520333 O 26.464050 35.616847 14.050455 -0.528739 O 9.604391 9.549636 6.486248 -0.521601 O 10.592480 10.714928 4.850366 -0.533250 O 5.603812 12.396377 1.388267 -0.538061 O 7.825846 12.746459 1.370677 -0.521972 O 25.902717 15.830709 1.363912 -0.514057 O 23.681611 15.502894 1.382855 -0.530926 O 23.056277 11.793626 6.428516 -0.535722 O 21.731101 12.896448 4.989283 -0.528963 O 28.438347 24.797386 14.095107 -0.526866 O 29.287577 26.267298 15.543812 -0.536578 O 34.062862 26.994368 15.696711 -0.520345 O 35.388040 26.235136 14.050455 -0.528715 O 21.321655 21.376356 6.486248 -0.521675 O 20.333568 20.211066 4.850366 -0.533289 O 25.322240 18.529621 1.388267 -0.538062 O 23.100207 18.179539 1.370677 -0.521975 O 5.023336 15.095289 1.363912 -0.514068 O 7.244442 15.423105 1.382855 -0.530934 O 7.869769 19.132366 6.428516 -0.535710 O 9.194947 18.029546 4.989283 -0.529002 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 21.615124 11.200155 7.618782 0.880859 47.495267 0.70382069E+03 0.17474856E+05 11.411215 9.130151 1.200367 2.321825 0.996953 39.222150 93.444844 0.555430 0.444145 -1.118487 0.093472 -0.068574 0.106465 0.157398 0.040862 -0.069501 0.047551 -0.030981 -0.075212 -0.112383 0.055934 0.056450 14.938937 14.982151 3.513904 -4.343845 16.891869 3.143001 12.942790 0.708016 2 Cu 20.031407 12.309781 5.774975 0.879325 48.233140 0.70897401E+03 0.17641017E+05 11.532121 9.170284 1.170827 2.311236 0.996864 39.320616 93.886667 0.553409 0.444802 -1.117689 -0.090136 0.066396 -0.102461 0.151760 0.044373 -0.073015 0.050972 -0.032104 -0.072122 -0.118824 0.059155 0.059669 15.282013 15.156313 3.968891 -4.397087 17.745650 3.189872 12.944075 0.707308 3 Cu 9.311075 19.725680 7.619007 0.880895 47.495794 0.70382004E+03 0.17474844E+05 11.411337 9.130177 1.200162 2.321783 0.996961 39.222026 93.444695 0.555426 0.444148 -1.118485 -0.093505 0.068511 0.106386 0.157337 0.040760 0.069472 -0.047643 -0.031156 -0.075398 -0.112392 0.056090 0.056302 14.939160 14.982610 3.513787 4.344010 16.892569 -3.143133 12.942301 0.708013 4 Cu 10.894795 18.616057 5.774750 0.879389 48.230608 0.70895315E+03 0.17640444E+05 11.531920 9.170327 1.170548 2.311129 0.996856 39.320152 93.886737 0.553389 0.444819 -1.117673 0.090081 -0.066394 -0.102458 0.151724 0.044345 0.073022 -0.051000 -0.032080 -0.072353 -0.118845 0.059171 0.059674 15.281127 15.155360 3.968332 4.396271 17.744389 -3.189435 12.943632 0.707271 5 Cu 11.200172 9.311195 7.618782 0.880738 47.503799 0.70395312E+03 0.17478959E+05 11.412486 9.130948 1.200899 2.321937 0.996960 39.225190 93.454145 0.555412 0.444139 -1.118491 -0.068571 -0.093525 0.106461 0.157426 -0.040826 0.047555 0.069386 0.030912 -0.075351 -0.112277 0.055908 0.056369 14.941097 16.894483 -3.514790 3.143945 14.984724 4.344745 12.944084 0.708037 6 Cu 12.309955 10.894762 5.774750 0.879395 48.228425 0.70892184E+03 0.17639453E+05 11.531531 9.170083 1.170446 2.311106 0.996860 39.319665 93.884723 0.553401 0.444815 -1.117677 0.066401 0.090079 -0.102459 0.151727 -0.044341 0.050995 0.073011 0.032078 -0.072292 -0.118827 0.059159 0.059668 15.280560 17.743737 -3.968027 3.189210 15.154763 4.396105 12.943180 0.707263 7 Cu 19.725718 21.614950 7.619007 0.880902 47.494755 0.70380555E+03 0.17474393E+05 11.411176 9.130084 1.200241 2.321817 0.996963 39.221612 93.443455 0.555429 0.444148 -1.118485 0.068524 0.093510 0.106385 0.157345 -0.040770 -0.047639 -0.069462 0.031140 -0.075355 -0.112382 0.056079 0.056303 14.938908 16.892233 -3.513584 -3.142952 14.982396 -4.343997 12.942094 0.708006 8 Cu 18.615937 20.031385 5.774975 0.879341 48.233533 0.70898682E+03 0.17641472E+05 11.532338 9.170504 1.170543 2.311138 0.996856 39.320605 93.888004 0.553388 0.444815 -1.117677 -0.066276 -0.090148 -0.102559 0.151781 -0.044322 -0.051063 -0.073055 0.032114 -0.072136 -0.118885 0.059145 0.059740 15.282082 17.745156 -3.968948 -3.190068 15.156516 -4.396736 12.944574 0.707294 9 Cu 24.773943 35.188831 14.932667 0.880889 47.493738 0.70379334E+03 0.17473980E+05 11.410886 9.129897 1.200498 2.321867 0.996954 39.221929 93.443318 0.555446 0.444138 -1.118493 -0.093467 0.068571 -0.106460 0.157390 0.040868 -0.069511 0.047558 -0.030985 -0.075222 -0.112400 0.055942 0.056458 14.938487 14.981698 3.513789 -4.343711 16.891358 3.142899 12.942405 0.708034 10 Cu 26.357660 34.079205 16.776474 0.879357 48.231550 0.70894564E+03 0.17640105E+05 11.531780 9.170020 1.170966 2.311281 0.996865 39.320388 93.885078 0.553425 0.444794 -1.117696 0.090131 -0.066393 0.102455 0.151752 0.044380 -0.073026 0.050980 -0.032108 -0.072132 -0.118842 0.059164 0.059678 15.281541 15.155842 3.968760 -4.396947 17.745102 3.189769 12.943679 0.707328 11 Cu 37.077992 26.663306 14.932442 0.880889 47.496070 0.70382493E+03 0.17475000E+05 11.411394 9.130221 1.200141 2.321776 0.996961 39.222074 93.444978 0.555424 0.444150 -1.118484 0.093506 -0.068512 -0.106387 0.157339 0.040759 0.069470 -0.047642 -0.031156 -0.075396 -0.112389 0.056089 0.056300 14.939239 14.982690 3.513808 4.344039 16.892656 -3.143147 12.942371 0.708010 12 Cu 35.494272 27.772929 16.776699 0.879384 48.230781 0.70895639E+03 0.17640548E+05 11.531958 9.170358 1.170530 2.311124 0.996856 39.320177 93.886918 0.553387 0.444820 -1.117672 -0.090082 0.066395 0.102459 0.151726 0.044344 0.073020 -0.050998 -0.032080 -0.072352 -0.118842 0.059170 0.059673 15.281179 15.155415 3.968347 4.396290 17.744443 -3.189439 12.943679 0.707269 13 Cu 35.188895 37.077791 14.932667 0.880747 47.503372 0.70394534E+03 0.17478710E+05 11.412393 9.130874 1.200939 2.321950 0.996961 39.225132 93.453717 0.555416 0.444137 -1.118493 0.068571 0.093524 -0.106459 0.157424 -0.040828 0.047557 0.069389 0.030913 -0.075354 -0.112282 0.055911 0.056372 14.940972 16.894343 -3.514758 3.143917 14.984598 4.344709 12.943976 0.708043 14 Cu 34.079112 35.494224 16.776699 0.879405 48.227870 0.70891208E+03 0.17639140E+05 11.531414 9.169994 1.170492 2.311121 0.996860 39.319580 93.884169 0.553406 0.444812 -1.117679 -0.066400 -0.090077 0.102458 0.151725 -0.044343 0.050997 0.073014 0.032079 -0.072296 -0.118832 0.059162 0.059670 15.280397 17.743547 -3.967979 3.189172 15.154601 4.396058 12.943044 0.707269 15 Cu 26.663349 24.774036 14.932442 0.880896 47.497071 0.70383843E+03 0.17475428E+05 11.411580 9.130328 1.200184 2.321790 0.996962 39.222182 93.445644 0.555418 0.444151 -1.118482 -0.068513 -0.093507 -0.106386 0.157339 -0.040762 -0.047640 -0.069477 0.031161 -0.075421 -0.112398 0.056090 0.056308 14.939530 16.892906 -3.513858 -3.143215 14.983034 -4.344213 12.942649 0.708013 16 Cu 27.772975 26.357755 16.776699 0.879393 48.231330 0.70896239E+03 0.17640741E+05 11.532072 9.170419 1.170473 2.311112 0.996856 39.320066 93.886883 0.553383 0.444822 -1.117671 0.066396 0.090074 0.102453 0.151718 -0.044340 -0.051002 -0.073021 0.032090 -0.072362 -0.118845 0.059173 0.059672 15.281363 17.744564 -3.968374 -3.189445 15.155666 -4.396441 12.943859 0.707270 17 Cu 14.131367 23.176563 0.000000 0.877852 48.144658 0.70670262E+03 0.17567557E+05 11.506375 9.147759 1.189717 2.317262 0.996936 39.305734 93.756391 0.554891 0.444042 -1.118348 0.031434 -0.151265 -0.000005 0.154497 0.029874 0.000002 0.000010 0.167665 0.175722 -0.118283 0.058574 0.059709 15.261984 17.557068 1.836226 -0.000048 7.502094 -0.000006 20.726790 0.707481 18 Cu 13.683563 25.810530 0.000000 0.878321 47.422422 0.70312536E+03 0.17449916E+05 11.389943 9.119669 1.199889 2.322240 0.996844 39.209565 93.335569 0.556402 0.443564 -1.119069 -0.035982 0.155936 0.000004 0.160034 0.030263 -0.000001 0.000008 0.155218 0.164861 -0.110778 0.054954 0.055824 14.954602 17.418012 1.606413 -0.000087 7.514650 -0.000006 19.931143 0.705911 19 Cu 16.794687 7.749437 0.000000 0.877808 48.146939 0.70674295E+03 0.17568849E+05 11.506855 9.148127 1.189534 2.317202 0.996935 39.306094 93.758696 0.554869 0.444052 -1.118339 -0.031436 0.151276 0.000006 0.154507 0.029867 0.000002 0.000010 0.167633 0.175689 -0.118260 0.058563 0.059697 15.262652 17.557836 1.836306 -0.000043 7.502400 -0.000008 20.727721 0.707455 20 Cu 17.242491 5.115470 0.000000 0.878286 47.424093 0.70315563E+03 0.17450885E+05 11.390301 9.119949 1.199738 2.322191 0.996843 39.209815 93.337262 0.556385 0.443572 -1.119062 0.035984 -0.155944 -0.000003 0.160041 0.030258 -0.000001 0.000008 0.155192 0.164833 -0.110759 0.054944 0.055815 14.955089 17.418577 1.606462 -0.000084 7.514884 -0.000013 19.931805 0.705890 21 Cu 23.176592 16.794674 0.000000 0.877822 48.146139 0.70672915E+03 0.17568409E+05 11.506693 9.148007 1.189591 2.317221 0.996934 39.305955 93.757911 0.554875 0.444049 -1.118341 -0.151272 -0.031439 -0.000003 0.154504 -0.029871 0.000007 -0.000000 -0.167638 0.175696 -0.118265 0.058565 0.059700 15.262427 7.502301 -1.836273 0.000013 17.557564 -0.000072 20.727417 0.707463 22 Cu 25.810560 17.242482 0.000000 0.878299 47.424157 0.70315283E+03 0.17450794E+05 11.390302 9.119918 1.199790 2.322209 0.996843 39.209758 93.336995 0.556387 0.443571 -1.119063 0.155941 0.035984 0.000005 0.160039 -0.030266 0.000006 -0.000003 -0.155197 0.164836 -0.110764 0.054945 0.055819 14.955139 7.514868 -1.606463 0.000014 17.418634 -0.000067 19.931915 0.705897 23 Cu 7.749462 14.131326 0.000000 0.877844 48.145107 0.70671064E+03 0.17567815E+05 11.506472 9.147834 1.189678 2.317249 0.996935 39.305802 93.756866 0.554886 0.444044 -1.118346 0.151266 0.031437 0.000003 0.154498 -0.029874 0.000007 0.000000 -0.167655 0.175714 -0.118277 0.058571 0.059706 15.262123 7.502157 -1.836243 0.000004 17.557214 -0.000068 20.726997 0.707475 24 Cu 5.115494 13.683518 0.000000 0.878317 47.423301 0.70313749E+03 0.17450303E+05 11.390118 9.119775 1.199870 2.322234 0.996843 39.209637 93.336144 0.556396 0.443567 -1.119066 -0.155937 -0.035983 -0.000005 0.160035 -0.030269 0.000006 -0.000003 -0.155210 0.164851 -0.110774 0.054950 0.055824 14.954886 7.514750 -1.606441 -0.000000 17.418340 -0.000072 19.931570 0.705907 25 H 21.948201 14.590880 10.355625 0.141231 1.125788 0.82653652E+01 0.80763946E+02 1.707279 1.620008 -1.093003 2.376277 0.997167 3.267751 8.751900 0.526438 1.190704 -0.731152 0.016283 -0.033848 0.014741 0.040350 -0.006544 0.006818 -0.007750 -0.010952 -0.005181 -0.010144 -0.005147 0.015291 1.742883 1.469771 -0.216081 0.237194 1.970742 -0.147691 1.788136 0.000238 26 H 21.175058 18.583427 10.296992 0.143031 1.399951 0.10846143E+02 0.11457669E+03 2.047474 1.910394 -1.572055 2.150166 0.992091 3.710444 10.677287 0.459498 1.261833 -0.713421 -0.000094 0.039911 0.012078 0.041699 0.000636 -0.007818 0.003705 -0.017823 -0.044039 -0.018704 0.002010 0.016694 2.126378 1.655796 -0.070421 0.235103 2.569893 0.216634 2.153445 0.000289 27 H 19.925646 16.236145 7.261567 0.134756 1.139658 0.85112022E+01 0.83805860E+02 1.718100 1.639915 -1.191668 2.323050 0.996414 3.351979 9.021835 0.524976 1.184904 -0.731799 -0.022121 -0.004628 -0.036824 0.043206 0.000842 0.009433 0.002607 0.008357 0.031378 -0.009776 -0.006261 0.016037 1.755301 1.539990 -0.027731 0.321008 1.762126 0.075469 1.963788 0.000499 28 H 22.857422 14.080599 14.942590 0.126415 1.386275 0.10739063E+02 0.11302868E+03 2.032820 1.901607 -1.295968 2.272845 0.993819 3.664107 10.483360 0.460869 1.262718 -0.714153 -0.024643 -0.021816 -0.019048 0.038027 0.001871 0.012131 0.005265 0.003819 0.010290 -0.011090 -0.004385 0.015475 2.105151 2.000576 0.284189 0.505156 2.175080 0.049093 2.139796 -0.000004 29 H 25.523242 14.631079 18.014097 0.125352 1.374429 0.10642895E+02 0.11194819E+03 2.028697 1.897711 -1.314313 2.260917 0.993542 3.715756 10.684934 0.458899 1.268912 -0.712111 0.018802 -0.012660 0.029918 0.037535 -0.004843 0.004635 -0.011793 -0.005543 -0.007625 -0.011564 -0.004028 0.015592 2.106774 1.823270 -0.066480 0.449459 2.318816 -0.281312 2.178237 -0.000003 30 H 24.518154 17.720588 15.555990 0.123339 1.347729 0.10371426E+02 0.10838819E+03 2.000532 1.871316 -1.302164 2.265250 0.993831 3.704907 10.618600 0.462888 1.266155 -0.712513 0.002197 0.035684 -0.009052 0.036880 0.011061 -0.000091 0.001648 -0.017638 -0.009964 -0.012555 -0.003361 0.015916 2.075668 1.772255 0.208034 0.292475 2.577056 -0.103043 1.877691 -0.000003 31 H 26.219086 18.957628 16.642969 0.140166 1.103612 0.79960672E+01 0.77330583E+02 1.675977 1.590500 -0.886474 2.471910 0.999076 3.162088 8.369485 0.533838 1.186375 -0.733309 -0.017498 0.016990 -0.038434 0.045519 0.004285 0.013836 -0.010204 -0.010349 0.028399 -0.020759 0.001176 0.019583 1.696705 1.464615 0.073473 0.232406 1.807187 -0.248384 1.818312 -0.000011 32 H 22.371886 14.887768 12.741569 0.141891 1.098772 0.79330568E+01 0.76422623E+02 1.656419 1.573374 -0.892057 2.469476 0.999111 3.139402 8.241364 0.543338 1.170186 -0.737248 0.001335 -0.045633 0.003567 0.045791 -0.001765 0.009644 -0.001003 -0.036563 -0.009092 -0.021767 0.001781 0.019986 1.674569 1.329047 0.037619 0.147368 2.068395 0.064278 1.626265 -0.000010 33 H 25.786163 43.197426 18.059200 0.148860 1.096461 0.79746855E+01 0.77125514E+02 1.674972 1.594352 -0.928908 2.459081 0.998856 3.133879 8.313674 0.529829 1.195326 -0.731426 0.036934 0.024063 0.019147 0.048060 0.010036 0.015505 0.000255 0.002742 -0.031581 -0.020723 0.000160 0.020563 1.692941 1.818257 0.110795 0.352975 1.731900 -0.007257 1.528667 -0.000012 34 H 27.171610 21.008021 16.976731 0.141075 1.097821 0.80028733E+01 0.77743432E+02 1.688693 1.600371 -1.138225 2.354255 0.996774 3.300755 8.878800 0.525366 1.200125 -0.728091 -0.026964 -0.000674 -0.031192 0.041236 0.002283 0.011611 0.003151 0.007694 0.011697 -0.008839 -0.006423 0.015262 1.731530 1.713446 0.146278 0.402356 1.736291 0.006147 1.744854 0.000217 35 H 29.654970 23.349118 19.186773 0.137330 1.126739 0.84152266E+01 0.82640249E+02 1.707311 1.633005 -1.182029 2.330879 0.996423 3.326355 8.945894 0.524856 1.188339 -0.731146 0.015287 0.040400 0.011024 0.044580 0.008972 0.001448 0.004765 -0.013954 -0.023133 -0.009101 -0.007131 0.016232 1.741435 1.611240 0.196957 0.223110 2.023795 0.018781 1.589269 0.000465 36 H 29.395184 19.365849 19.944501 0.146968 1.386256 0.10710648E+02 0.11245689E+03 2.025242 1.894359 -1.401608 2.236626 0.993224 3.556270 10.104260 0.464297 1.256435 -0.716303 0.016327 -0.031653 0.022988 0.042390 -0.015053 0.006128 -0.005275 -0.012996 0.013997 -0.018955 0.000474 0.018481 2.092829 1.892932 -0.075488 0.363101 2.361954 -0.354284 2.023603 0.000241 37 H 26.952062 37.435911 19.371695 0.137518 1.148357 0.86059923E+01 0.84913147E+02 1.723731 1.647349 -1.180258 2.331019 0.996415 3.333408 8.960003 0.524965 1.182501 -0.732697 0.018314 -0.036465 0.018530 0.044815 -0.008592 0.003152 -0.008661 -0.011606 -0.012710 -0.009429 -0.007086 0.016514 1.758016 1.572822 -0.172260 0.244000 2.010903 -0.088723 1.690324 0.000542 38 H 24.570765 39.146121 16.534722 0.147842 1.325084 0.10252498E+02 0.10639881E+03 1.960391 1.850331 -1.355728 2.259451 0.993932 3.489714 9.834071 0.471301 1.252277 -0.717420 -0.022436 -0.006286 -0.037009 0.043733 0.008286 0.009513 -0.001552 0.000369 0.042654 -0.017413 -0.000556 0.017969 2.014044 1.868828 -0.004439 0.478524 1.990665 0.166706 2.182640 0.000206 39 H 26.222216 41.431550 19.488962 0.142042 1.114603 0.82006304E+01 0.80056225E+02 1.700451 1.616002 -1.145336 2.351253 0.996771 3.291987 8.842292 0.525400 1.194175 -0.729870 0.006443 0.034723 0.021455 0.041322 0.001021 0.000144 0.007982 -0.018660 -0.011766 -0.007649 -0.007106 0.014755 1.743881 1.463370 -0.030498 0.219218 2.087393 0.164962 1.680879 0.000224 40 H 8.977840 16.335107 10.355625 0.141232 1.125715 0.82646535E+01 0.80754777E+02 1.707160 1.619903 -1.092965 2.376295 0.997168 3.267635 8.751301 0.526475 1.190651 -0.731164 -0.016285 0.033848 0.014742 0.040351 -0.006546 -0.006819 0.007751 -0.010947 -0.005188 -0.010143 -0.005149 0.015292 1.742759 1.469679 -0.216055 -0.237168 1.970591 0.147674 1.788007 0.000238 41 H 9.750983 12.342560 10.296992 0.143034 1.399897 0.10845610E+02 0.11456931E+03 2.047390 1.910322 -1.572055 2.150169 0.992091 3.710393 10.676955 0.459517 1.261800 -0.713427 0.000094 -0.039912 0.012078 0.041700 0.000636 0.007817 -0.003705 -0.017825 -0.044042 -0.018705 0.002009 0.016695 2.126288 1.655737 -0.070412 -0.235088 2.569766 -0.216620 2.153361 0.000289 42 H 11.000399 14.689845 7.261567 0.134754 1.139672 0.85113590E+01 0.83807890E+02 1.718121 1.639936 -1.191668 2.323045 0.996414 3.352023 9.022015 0.524969 1.184912 -0.731797 0.022124 0.004629 -0.036826 0.043210 0.000843 -0.009436 -0.002606 0.008361 0.031377 -0.009778 -0.006263 0.016040 1.755323 1.540007 -0.027730 -0.321011 1.762154 -0.075469 1.963809 0.000499 43 H 38.994614 16.845383 14.942590 0.126420 1.386076 0.10737150E+02 0.11300292E+03 2.032563 1.901386 -1.295926 2.272866 0.993820 3.663975 10.482542 0.460917 1.262650 -0.714166 0.024642 0.021818 -0.019043 0.038025 0.001868 -0.012131 -0.005266 0.003822 0.010301 -0.011091 -0.004385 0.015476 2.104873 2.000319 0.284130 -0.505048 2.174789 -0.049080 2.139512 -0.000004 44 H 36.328789 16.294898 18.014097 0.125352 1.374574 0.10644334E+02 0.11196804E+03 2.028930 1.897912 -1.314308 2.260918 0.993542 3.715848 10.685712 0.458844 1.269010 -0.712092 -0.018802 0.012659 0.029918 0.037535 -0.004843 -0.004638 0.011793 -0.005547 -0.007623 -0.011563 -0.004031 0.015594 2.107027 1.823471 -0.066491 -0.449542 2.319109 0.281364 2.178501 -0.000003 45 H 37.333881 13.205392 15.555990 0.123337 1.347805 0.10372212E+02 0.10839919E+03 2.000672 1.871438 -1.302161 2.265252 0.993830 3.705007 10.619258 0.462851 1.266224 -0.712498 -0.002196 -0.035684 -0.009051 0.036879 0.011061 0.000088 -0.001649 -0.017641 -0.009965 -0.012555 -0.003362 0.015917 2.075819 1.772377 0.208056 -0.292514 2.577254 0.103051 1.877827 -0.000003 46 H 35.632948 11.968352 16.642969 0.140166 1.103660 0.79965138E+01 0.77336063E+02 1.676036 1.590553 -0.886480 2.471908 0.999076 3.162128 8.369682 0.533824 1.186388 -0.733306 0.017499 -0.016990 -0.038433 0.045519 0.004285 -0.013837 0.010204 -0.010351 0.028396 -0.020760 0.001177 0.019583 1.696766 1.464666 0.073478 -0.232421 1.807252 0.248393 1.818379 -0.000011 47 H 39.480152 16.038216 12.741569 0.141891 1.098801 0.79333262E+01 0.76425973E+02 1.656468 1.573418 -0.892094 2.469458 0.999111 3.139382 8.241389 0.543321 1.170210 -0.737243 -0.001336 0.045633 0.003567 0.045792 -0.001766 -0.009645 0.001002 -0.036564 -0.009093 -0.021769 0.001781 0.019987 1.674619 1.329082 0.037622 -0.147376 2.068463 -0.064284 1.626311 -0.000010 48 H 36.065923 18.654552 18.059200 0.148860 1.096199 0.79723665E+01 0.77097780E+02 1.674693 1.594105 -0.928919 2.459078 0.998855 3.133884 8.313507 0.529875 1.195302 -0.731427 -0.036934 -0.024061 0.019147 0.048059 0.010034 -0.015502 -0.000256 0.002744 -0.031575 -0.020719 0.000159 0.020561 1.692654 1.817930 0.110762 -0.352873 1.731608 0.007259 1.528424 -0.000012 49 H 34.680477 40.843958 16.976731 0.141078 1.097671 0.80015063E+01 0.77726675E+02 1.688512 1.600210 -1.138210 2.354263 0.996774 3.300662 8.878292 0.525405 1.200090 -0.728097 0.026963 0.000675 -0.031193 0.041237 0.002283 -0.011611 -0.003150 0.007693 0.011707 -0.008839 -0.006424 0.015263 1.731339 1.713260 0.146254 -0.402285 1.736098 -0.006151 1.744659 0.000217 50 H 32.197114 38.502858 19.186773 0.137330 1.126778 0.84155933E+01 0.82644711E+02 1.707343 1.633035 -1.182021 2.330883 0.996423 3.326418 8.946096 0.524854 1.188331 -0.731147 -0.015287 -0.040400 0.011025 0.044581 0.008972 -0.001450 -0.004767 -0.013958 -0.023136 -0.009101 -0.007133 0.016234 1.741468 1.611272 0.196960 -0.223117 2.023833 -0.018778 1.589300 0.000465 51 H 32.456899 42.486126 19.944501 0.146970 1.386326 0.10711350E+02 0.11246647E+03 2.025348 1.894452 -1.401609 2.236625 0.993224 3.556304 10.104563 0.464273 1.256476 -0.716295 -0.016328 0.031653 0.022987 0.042390 -0.015053 -0.006129 0.005274 -0.012995 0.013991 -0.018954 0.000474 0.018480 2.092942 1.893032 -0.075489 -0.363132 2.362087 0.354306 2.023708 0.000242 52 H 34.900022 24.416065 19.371695 0.137515 1.148393 0.86064073E+01 0.84919017E+02 1.723843 1.647451 -1.180270 2.331012 0.996414 3.333449 8.960466 0.524915 1.182590 -0.732676 -0.018315 0.036464 0.018529 0.044815 -0.008594 -0.003153 0.008661 -0.011604 -0.012711 -0.009429 -0.007086 0.016515 1.758134 1.572918 -0.172277 -0.244024 2.011053 0.088731 1.690431 0.000542 53 H 37.281322 22.705859 16.534722 0.147843 1.325150 0.10253191E+02 0.10640832E+03 1.960495 1.850423 -1.355740 2.259444 0.993931 3.489846 9.834712 0.471276 1.252317 -0.717411 0.022436 0.006284 -0.037008 0.043731 0.008288 -0.009515 0.001551 0.000368 0.042643 -0.017414 -0.000553 0.017968 2.014154 1.868927 -0.004442 -0.478562 1.990774 -0.166718 2.182761 0.000206 54 H 35.629868 20.420426 19.488962 0.142036 1.114707 0.82016327E+01 0.80068902E+02 1.700602 1.616137 -1.145400 2.351225 0.996771 3.292128 8.842991 0.525358 1.194228 -0.729857 -0.006445 -0.034723 0.021456 0.041323 0.001021 -0.000147 -0.007984 -0.018659 -0.011772 -0.007647 -0.007110 0.014757 1.744039 1.463493 -0.030505 -0.219252 2.087596 -0.164981 1.681030 0.000224 55 H 14.590896 8.977811 10.355625 0.141235 1.125747 0.82649782E+01 0.80758941E+02 1.707211 1.619949 -1.092974 2.376290 0.997168 3.267684 8.751556 0.526459 1.190673 -0.731159 -0.033844 -0.016282 0.014741 0.040347 0.006550 -0.007753 -0.006820 0.010950 -0.005190 -0.010145 -0.005152 0.015297 1.742812 1.970650 0.216066 -0.147682 1.469721 -0.237181 1.788064 0.000238 56 H 18.583444 9.750961 10.296992 0.143030 1.399957 0.10846203E+02 0.11457724E+03 2.047459 1.910383 -1.572070 2.150158 0.992091 3.710451 10.677230 0.459506 1.261811 -0.713425 0.039911 0.000095 0.012079 0.041699 -0.000637 0.003706 0.007817 0.017821 -0.044040 -0.018704 0.002011 0.016693 2.126361 2.569861 0.070415 0.216636 1.655787 -0.235100 2.153436 0.000289 57 H 16.236165 11.000374 7.261567 0.134753 1.139685 0.85114912E+01 0.83809630E+02 1.718144 1.639956 -1.191696 2.323032 0.996413 3.352052 9.022156 0.524962 1.184923 -0.731794 -0.004626 0.022124 -0.036826 0.043209 -0.000840 0.002607 -0.009435 -0.008360 0.031376 -0.009778 -0.006261 0.016039 1.755348 1.762180 0.027730 0.075471 1.540027 -0.321018 1.963837 0.000499 58 H 14.080667 38.994584 14.942590 0.126412 1.386117 0.10737509E+02 0.11300728E+03 2.032570 1.901392 -1.295971 2.272845 0.993818 3.664035 10.482633 0.460927 1.262616 -0.714173 -0.021826 0.024643 -0.019045 0.038031 -0.001862 0.005265 -0.012131 -0.003835 0.010306 -0.011090 -0.004387 0.015476 2.104881 2.174796 -0.284132 0.049082 2.000327 -0.505053 2.139520 -0.000004 59 H 14.631143 36.328761 18.014097 0.125344 1.374658 0.10645105E+02 0.11197779E+03 2.028974 1.897949 -1.314390 2.260881 0.993540 3.715979 10.686048 0.458853 1.268968 -0.712100 -0.012657 -0.018799 0.029921 0.037535 0.004841 -0.011796 -0.004640 0.005545 -0.007620 -0.011567 -0.004029 0.015596 2.107074 2.319166 0.066493 -0.281373 1.823507 -0.449557 2.178549 -0.000003 60 H 17.720654 37.333858 15.555990 0.123336 1.347791 0.10372073E+02 0.10839721E+03 2.000642 1.871412 -1.302155 2.265253 0.993831 3.705003 10.619168 0.462859 1.266207 -0.712502 0.035684 -0.002195 -0.009051 0.036879 -0.011062 0.001649 0.000089 0.017640 -0.009964 -0.012556 -0.003361 0.015917 2.075788 2.577210 -0.208048 -0.103050 1.772352 -0.292507 1.877800 -0.000003 61 H 18.957690 35.632927 16.642969 0.140167 1.103533 0.79953992E+01 0.77322850E+02 1.675918 1.590448 -0.886469 2.471912 0.999076 3.162105 8.369582 0.533836 1.186397 -0.733302 0.016989 0.017499 -0.038433 0.045519 -0.004285 -0.010203 -0.013836 0.010352 0.028400 -0.020759 0.001177 0.019583 1.696644 1.807120 -0.073469 -0.248366 1.464570 -0.232393 1.818242 -0.000011 62 H 14.887837 39.480124 12.741569 0.141892 1.098785 0.79331863E+01 0.76424325E+02 1.656453 1.573404 -0.892122 2.469447 0.999110 3.139382 8.241386 0.543323 1.170211 -0.737242 -0.045634 -0.001336 0.003567 0.045792 0.001765 -0.001002 -0.009645 0.036564 -0.009093 -0.021768 0.001781 0.019987 1.674603 2.068443 -0.037621 0.064283 1.329071 -0.147373 1.626296 -0.000010 63 H 43.197489 36.065890 18.059200 0.148860 1.096193 0.79723142E+01 0.77097125E+02 1.674685 1.594098 -0.928900 2.459085 0.998856 3.133874 8.313464 0.529877 1.195300 -0.731428 0.024061 -0.036934 0.019148 0.048059 -0.010036 0.000257 -0.015502 -0.002743 -0.031576 -0.020720 0.000158 0.020562 1.692646 1.731600 -0.110760 -0.007259 1.817921 -0.352870 1.528417 -0.000012 64 H 21.008082 34.680406 16.976731 0.141073 1.097713 0.80019072E+01 0.77731762E+02 1.688575 1.600266 -1.138200 2.354265 0.996774 3.300745 8.878665 0.525387 1.200113 -0.728092 -0.000675 0.026965 -0.031192 0.041237 -0.002282 0.003151 -0.011611 -0.007695 0.011702 -0.008839 -0.006423 0.015262 1.731407 1.736168 -0.146258 0.006145 1.713323 -0.402311 1.744728 0.000218 65 H 23.349174 32.197047 19.186773 0.137330 1.126764 0.84154617E+01 0.82643161E+02 1.707344 1.633035 -1.181983 2.330902 0.996424 3.326345 8.945909 0.524847 1.188350 -0.731144 0.040401 -0.015287 0.011026 0.044581 -0.008973 0.004765 -0.001450 0.013957 -0.023136 -0.009100 -0.007134 0.016234 1.741469 2.023830 -0.196960 0.018781 1.611273 -0.223119 1.589302 0.000465 66 H 19.365905 32.456825 19.944501 0.146976 1.386235 0.10710468E+02 0.11245464E+03 2.025235 1.894353 -1.401597 2.236637 0.993226 3.556224 10.104148 0.464293 1.256449 -0.716300 -0.031653 -0.016326 0.022988 0.042389 0.015053 -0.005275 -0.006128 0.012991 0.013986 -0.018952 0.000472 0.018480 2.092822 2.361942 0.075485 -0.354277 1.892929 -0.363100 2.023593 0.000242 67 H 37.435972 34.899979 19.371695 0.137520 1.148372 0.86061765E+01 0.84915728E+02 1.723783 1.647397 -1.180253 2.331024 0.996414 3.333385 8.960088 0.524941 1.182545 -0.732687 -0.036465 -0.018316 0.018529 0.044816 0.008594 -0.008662 -0.003154 0.011610 -0.012711 -0.009429 -0.007089 0.016518 1.758071 2.010972 0.172266 -0.088723 1.572867 -0.244010 1.690374 0.000542 68 H 39.146186 37.281283 16.534722 0.147843 1.325127 0.10252933E+02 0.10640462E+03 1.960448 1.850382 -1.355770 2.259433 0.993930 3.489764 9.834324 0.471289 1.252293 -0.717417 -0.006285 0.022436 -0.037010 0.043734 -0.008287 -0.001552 -0.009515 -0.000369 0.042655 -0.017415 -0.000556 0.017971 2.014105 1.990729 0.004443 0.166713 1.868883 -0.478542 2.182704 0.000206 69 H 41.431612 35.629833 19.488962 0.142040 1.114682 0.82014105E+01 0.80066269E+02 1.700585 1.616122 -1.145344 2.351248 0.996771 3.292089 8.842889 0.525356 1.194239 -0.729855 0.034724 -0.006443 0.021454 0.041323 -0.001022 0.007982 -0.000147 0.018661 -0.011770 -0.007648 -0.007109 0.014756 1.744022 2.087572 0.030506 0.164979 1.463480 -0.219247 1.681014 0.000224 70 H 16.335145 21.948176 10.355625 0.141236 1.125720 0.82647178E+01 0.80755784E+02 1.707192 1.619931 -1.092923 2.376314 0.997169 3.267610 8.751333 0.526459 1.190683 -0.731157 0.033846 0.016283 0.014740 0.040348 0.006550 0.007751 0.006820 0.010951 -0.005194 -0.010145 -0.005152 0.015296 1.742793 1.970633 0.216064 0.147679 1.469703 0.237176 1.788041 0.000238 71 H 12.342597 21.175026 10.296992 0.143037 1.399875 0.10845435E+02 0.11456736E+03 2.047398 1.910329 -1.572054 2.150171 0.992091 3.710384 10.677032 0.459506 1.261830 -0.713421 -0.039910 -0.000095 0.012078 0.041698 -0.000637 -0.003705 -0.007819 0.017821 -0.044040 -0.018705 0.002012 0.016693 2.126297 2.569781 0.070417 -0.216621 1.655745 0.235089 2.153366 0.000289 72 H 14.689880 19.925617 7.261567 0.134754 1.139654 0.85111614E+01 0.83805239E+02 1.718086 1.639903 -1.191684 2.323041 0.996413 3.351967 9.021749 0.524983 1.184892 -0.731802 0.004627 -0.022122 -0.036825 0.043207 -0.000843 -0.002606 0.009434 -0.008360 0.031378 -0.009777 -0.006262 0.016039 1.755287 1.762115 0.027730 -0.075469 1.539977 0.321002 1.963768 0.000499 73 H 16.845423 22.857397 14.942590 0.126412 1.386246 0.10738740E+02 0.11302382E+03 2.032740 1.901538 -1.295959 2.272851 0.993818 3.664069 10.482998 0.460895 1.262664 -0.714164 0.021827 -0.024642 -0.019045 0.038031 -0.001864 -0.005265 0.012132 -0.003832 0.010306 -0.011091 -0.004387 0.015478 2.105064 2.174990 -0.284172 -0.049092 2.000495 0.505123 2.139706 -0.000004 74 H 16.294943 25.523217 18.014097 0.125342 1.374553 0.10644050E+02 0.11196317E+03 2.028795 1.897795 -1.314446 2.260855 0.993538 3.715928 10.685498 0.458897 1.268887 -0.712116 0.012657 0.018799 0.029921 0.037535 0.004841 0.011795 0.004635 0.005541 -0.007623 -0.011567 -0.004026 0.015593 2.106880 2.318943 0.066487 0.281336 1.823352 0.449494 2.178347 -0.000003 75 H 13.205435 24.518123 15.555990 0.123336 1.347781 0.10371956E+02 0.10839556E+03 2.000621 1.871393 -1.302154 2.265254 0.993831 3.704989 10.619066 0.462865 1.266195 -0.712504 -0.035684 0.002195 -0.009051 0.036879 -0.011062 -0.001649 -0.000090 0.017640 -0.009963 -0.012557 -0.003360 0.015917 2.075764 2.577184 -0.208049 0.103046 1.772332 0.292501 1.877776 -0.000003 76 H 11.968397 26.219052 16.642969 0.140165 1.103754 0.79973331E+01 0.77345776E+02 1.676125 1.590631 -0.886482 2.471905 0.999076 3.162137 8.369735 0.533814 1.186383 -0.733309 -0.016989 -0.017499 -0.038433 0.045518 -0.004286 0.010204 0.013837 0.010351 0.028394 -0.020760 0.001178 0.019582 1.696858 1.807357 -0.073485 0.248417 1.464736 0.232441 1.818482 -0.000011 77 H 16.038255 22.371860 12.741569 0.141892 1.098763 0.79329486E+01 0.76421082E+02 1.656391 1.573349 -0.892149 2.469433 0.999110 3.139351 8.241119 0.543352 1.170163 -0.737253 0.045633 0.001337 0.003567 0.045792 0.001765 0.001003 0.009643 0.036563 -0.009093 -0.021767 0.001780 0.019987 1.674540 2.068360 -0.037618 -0.064280 1.329026 0.147363 1.626234 -0.000010 78 H 18.654597 25.786088 18.059200 0.148859 1.096521 0.79752564E+01 0.77132694E+02 1.675060 1.594430 -0.928913 2.459080 0.998855 3.133967 8.314095 0.529803 1.195357 -0.731419 -0.024061 0.036933 0.019148 0.048058 -0.010035 -0.000256 0.015503 -0.002740 -0.031584 -0.020722 0.000160 0.020562 1.693032 1.731994 -0.110803 0.007260 1.818359 0.353007 1.528743 -0.000012 79 H 40.844005 27.171573 16.976731 0.141076 1.097778 0.80024548E+01 0.77738057E+02 1.688623 1.600308 -1.138212 2.354262 0.996774 3.300670 8.878387 0.525389 1.200093 -0.728098 0.000674 -0.026964 -0.031192 0.041237 -0.002283 -0.003151 0.011612 -0.007695 0.011704 -0.008839 -0.006424 0.015263 1.731456 1.736216 -0.146271 -0.006150 1.713375 0.402330 1.744779 0.000217 80 H 38.502910 29.654929 19.186773 0.137326 1.126793 0.84157312E+01 0.82646433E+02 1.707352 1.633042 -1.182059 2.330862 0.996423 3.326503 8.946355 0.524855 1.188323 -0.731148 -0.040399 0.015285 0.011025 0.044579 -0.008970 -0.004765 0.001448 0.013953 -0.023131 -0.009099 -0.007131 0.016230 1.741478 2.023849 -0.196963 -0.018781 1.611278 0.223119 1.589307 0.000465 81 H 42.486178 29.395151 19.944501 0.146975 1.386231 0.10710426E+02 0.11245421E+03 2.025243 1.894360 -1.401598 2.236636 0.993226 3.556204 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0.82012438E+01 0.80063907E+02 1.700533 1.616074 -1.145404 2.351223 0.996771 3.292109 8.842784 0.525382 1.194192 -0.729865 -0.034722 0.006442 0.021457 0.041322 -0.001019 -0.007984 0.000144 0.018655 -0.011764 -0.007648 -0.007106 0.014754 1.743966 2.087506 0.030504 -0.164973 1.463433 0.219235 1.680960 0.000224 85 H 24.440866 31.798106 12.195824 0.141232 1.125784 0.82653357E+01 0.80763586E+02 1.707275 1.620005 -1.093000 2.376279 0.997167 3.267747 8.751886 0.526438 1.190704 -0.731152 -0.016283 0.033848 -0.014741 0.040350 -0.006544 0.006818 -0.007750 -0.010952 -0.005181 -0.010144 -0.005147 0.015291 1.742880 1.469768 -0.216081 0.237194 1.970738 -0.147691 1.788133 0.000238 86 H 25.214009 27.805559 12.254457 0.143031 1.399953 0.10846163E+02 0.11457696E+03 2.047476 1.910396 -1.572057 2.150165 0.992091 3.710446 10.677295 0.459498 1.261833 -0.713421 0.000094 -0.039911 -0.012078 0.041699 0.000636 -0.007818 0.003705 -0.017822 -0.044040 -0.018704 0.002011 0.016694 2.126380 1.655797 -0.070421 0.235103 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0.82638856E+02 1.707294 1.632990 -1.182021 2.330883 0.996423 3.326334 8.945796 0.524861 1.188333 -0.731147 -0.015287 -0.040400 -0.011025 0.044580 0.008972 0.001447 0.004766 -0.013954 -0.023135 -0.009102 -0.007131 0.016232 1.741418 1.611224 0.196955 0.223107 2.023773 0.018780 1.589256 0.000465 96 H 16.993883 27.023137 2.606948 0.146968 1.386248 0.10710570E+02 0.11245585E+03 2.025234 1.894351 -1.401604 2.236628 0.993224 3.556260 10.104217 0.464298 1.256434 -0.716303 -0.016327 0.031653 -0.022988 0.042391 -0.015053 0.006128 -0.005276 -0.012996 0.013997 -0.018955 0.000474 0.018481 2.092820 1.892923 -0.075487 0.363099 2.361943 -0.354283 2.023595 0.000241 97 H 19.437005 8.953075 3.179754 0.137518 1.148363 0.86060524E+01 0.84913879E+02 1.723736 1.647354 -1.180264 2.331016 0.996415 3.333415 8.960026 0.524965 1.182500 -0.732697 -0.018314 0.036464 -0.018530 0.044815 -0.008592 0.003152 -0.008662 -0.011606 -0.012710 -0.009429 -0.007085 0.016514 1.758022 1.572827 -0.172261 0.244001 2.010910 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0.79965125E+01 0.77336054E+02 1.676037 1.590554 -0.886479 2.471908 0.999076 3.162127 8.369682 0.533823 1.186389 -0.733306 -0.017499 0.016990 0.038433 0.045519 0.004285 -0.013837 0.010204 -0.010351 0.028396 -0.020760 0.001177 0.019583 1.696766 1.464667 0.073478 -0.232421 1.807253 0.248393 1.818380 -0.000011 107 H 6.908915 30.350770 9.809880 0.141891 1.098800 0.79333217E+01 0.76425917E+02 1.656467 1.573417 -0.892094 2.469459 0.999111 3.139381 8.241385 0.543321 1.170210 -0.737243 0.001336 -0.045633 -0.003567 0.045792 -0.001766 -0.009645 0.001002 -0.036564 -0.009093 -0.021769 0.001781 0.019987 1.674618 1.329081 0.037622 -0.147375 2.068462 -0.064284 1.626310 -0.000010 108 H 10.323144 27.734434 4.492249 0.148859 1.096200 0.79723780E+01 0.77097923E+02 1.674694 1.594106 -0.928920 2.459077 0.998855 3.133886 8.313515 0.529875 1.195303 -0.731427 0.036934 0.024061 -0.019147 0.048059 0.010034 -0.015502 -0.000256 0.002744 -0.031575 -0.020719 0.000159 0.020560 1.692656 1.817932 0.110762 -0.352874 1.731610 0.007259 1.528425 -0.000012 109 H 11.708590 5.545028 5.574718 0.141078 1.097671 0.80015102E+01 0.77726723E+02 1.688513 1.600211 -1.138211 2.354263 0.996774 3.300662 8.878293 0.525405 1.200090 -0.728097 -0.026963 -0.000675 0.031193 0.041237 0.002283 -0.011611 -0.003150 0.007693 0.011707 -0.008839 -0.006424 0.015263 1.731340 1.713261 0.146254 -0.402285 1.736099 -0.006151 1.744659 0.000217 110 H 14.191953 7.886128 3.364676 0.137330 1.126782 0.84156371E+01 0.82645241E+02 1.707347 1.633039 -1.182025 2.330880 0.996423 3.326424 8.946115 0.524853 1.188330 -0.731147 0.015287 0.040400 -0.011025 0.044580 0.008972 -0.001450 -0.004767 -0.013958 -0.023136 -0.009101 -0.007133 0.016234 1.741472 1.611275 0.196960 -0.223117 2.023838 -0.018778 1.589303 0.000465 111 H 13.932168 3.902860 2.606948 0.146969 1.386330 0.10711386E+02 0.11246692E+03 2.025351 1.894454 -1.401611 2.236625 0.993224 3.556308 10.104575 0.464273 1.256475 -0.716295 0.016328 -0.031653 -0.022987 0.042390 -0.015053 -0.006129 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1.139680 0.85114500E+01 0.83809131E+02 1.718140 1.639953 -1.191692 2.323034 0.996413 3.352046 9.022138 0.524962 1.184924 -0.731794 0.004626 -0.022124 0.036827 0.043209 -0.000840 0.002607 -0.009435 -0.008360 0.031376 -0.009778 -0.006261 0.016039 1.755344 1.762176 0.027731 0.075471 1.540024 -0.321017 1.963833 0.000499 118 H 32.308400 7.394402 7.608859 0.126412 1.386116 0.10737503E+02 0.11300721E+03 2.032570 1.901392 -1.295971 2.272845 0.993818 3.664034 10.482630 0.460927 1.262616 -0.714173 0.021826 -0.024643 0.019045 0.038031 -0.001862 0.005265 -0.012130 -0.003835 0.010306 -0.011090 -0.004387 0.015476 2.104881 2.174796 -0.284132 0.049082 2.000327 -0.505053 2.139519 -0.000004 119 H 31.757924 10.060225 4.537352 0.125344 1.374658 0.10645105E+02 0.11197780E+03 2.028974 1.897950 -1.314390 2.260881 0.993540 3.715979 10.686049 0.458853 1.268968 -0.712100 0.012657 0.018799 -0.029921 0.037535 0.004841 -0.011796 -0.004640 0.005545 -0.007620 -0.011567 -0.004029 0.015596 2.107074 2.319166 0.066493 -0.281373 1.823507 -0.449558 2.178549 -0.000003 120 H 28.668413 9.055128 6.995459 0.123336 1.347791 0.10372067E+02 0.10839713E+03 2.000642 1.871412 -1.302154 2.265254 0.993831 3.705002 10.619163 0.462859 1.266207 -0.712502 -0.035684 0.002195 0.009051 0.036879 -0.011062 0.001649 0.000089 0.017640 -0.009964 -0.012556 -0.003361 0.015917 2.075787 2.577209 -0.208048 -0.103050 1.772351 -0.292507 1.877799 -0.000003 121 H 27.431377 10.756059 5.908480 0.140167 1.103532 0.79953952E+01 0.77322803E+02 1.675918 1.590448 -0.886468 2.471913 0.999076 3.162104 8.369579 0.533836 1.186398 -0.733302 -0.016989 -0.017499 0.038433 0.045519 -0.004285 -0.010203 -0.013836 0.010352 0.028400 -0.020759 0.001177 0.019583 1.696644 1.807120 -0.073469 -0.248366 1.464570 -0.232393 1.818242 -0.000011 122 H 31.501230 6.908862 9.809880 0.141892 1.098784 0.79331824E+01 0.76424278E+02 1.656453 1.573404 -0.892122 2.469447 0.999110 3.139381 8.241383 0.543323 1.170211 -0.737242 0.045634 0.001336 -0.003567 0.045792 0.001765 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1.325127 0.10252936E+02 0.10640465E+03 1.960449 1.850382 -1.355770 2.259433 0.993930 3.489764 9.834323 0.471290 1.252293 -0.717417 0.006285 -0.022436 0.037010 0.043734 -0.008287 -0.001552 -0.009515 -0.000369 0.042655 -0.017415 -0.000556 0.017971 2.014105 1.990728 0.004443 0.166713 1.868883 -0.478542 2.182704 0.000206 129 H 4.957455 10.759153 3.062487 0.142040 1.114681 0.82013975E+01 0.80066116E+02 1.700585 1.616122 -1.145342 2.351249 0.996771 3.292087 8.842884 0.525356 1.194240 -0.729855 -0.034724 0.006443 -0.021454 0.041323 -0.001022 0.007982 -0.000147 0.018661 -0.011770 -0.007647 -0.007109 0.014756 1.744021 2.087571 0.030505 0.164979 1.463479 -0.219247 1.681013 0.000224 130 H 30.053922 24.440810 12.195824 0.141235 1.125735 0.82648567E+01 0.80757513E+02 1.707209 1.619946 -1.092941 2.376304 0.997169 3.267638 8.751440 0.526455 1.190686 -0.731156 -0.033845 -0.016283 -0.014740 0.040348 0.006550 0.007751 0.006820 0.010950 -0.005194 -0.010145 -0.005152 0.015297 1.742810 1.970656 0.216068 0.147681 1.469717 0.237179 1.788058 0.000238 131 H 34.046470 25.213960 12.254457 0.143036 1.399883 0.10845514E+02 0.11456841E+03 2.047405 1.910336 -1.572057 2.150169 0.992091 3.710399 10.677087 0.459505 1.261829 -0.713421 0.039910 0.000095 -0.012078 0.041698 -0.000636 -0.003705 -0.007819 0.017821 -0.044040 -0.018705 0.002011 0.016693 2.126305 2.569789 0.070418 -0.216621 1.655751 0.235090 2.153375 0.000289 132 H 31.699187 26.463369 15.289882 0.134753 1.139668 0.85113054E+01 0.83807070E+02 1.718105 1.639920 -1.191705 2.323030 0.996413 3.351997 9.021873 0.524978 1.184897 -0.731800 -0.004627 0.022121 0.036825 0.043207 -0.000842 -0.002606 0.009434 -0.008361 0.031379 -0.009778 -0.006261 0.016039 1.755306 1.762131 0.027730 -0.075468 1.539993 0.321009 1.963793 0.000499 133 H 29.543644 23.531589 7.608859 0.126412 1.386244 0.10738720E+02 0.11302354E+03 2.032737 1.901535 -1.295959 2.272852 0.993818 3.664066 10.482984 0.460895 1.262663 -0.714164 -0.021827 0.024642 0.019045 0.038031 -0.001864 -0.005265 0.012132 -0.003832 0.010306 -0.011091 -0.004387 0.015478 2.105061 2.174987 -0.284172 -0.049092 2.000493 0.505122 2.139703 -0.000004 134 H 30.094124 20.865769 4.537352 0.125343 1.374553 0.10644053E+02 0.11196322E+03 2.028796 1.897795 -1.314447 2.260854 0.993538 3.715928 10.685501 0.458897 1.268887 -0.712116 -0.012657 -0.018799 -0.029921 0.037535 0.004841 0.011795 0.004635 0.005541 -0.007623 -0.011567 -0.004026 0.015593 2.106881 2.318943 0.066487 0.281336 1.823352 0.449494 2.178348 -0.000003 135 H 33.183632 21.870863 6.995459 0.123336 1.347782 0.10371969E+02 0.10839573E+03 2.000622 1.871394 -1.302155 2.265253 0.993831 3.704992 10.619076 0.462865 1.266194 -0.712504 0.035684 -0.002195 0.009051 0.036879 -0.011062 -0.001649 -0.000090 0.017640 -0.009963 -0.012557 -0.003360 0.015917 2.075765 2.577185 -0.208049 0.103046 1.772333 0.292501 1.877777 -0.000003 136 H 34.420670 20.169934 5.908480 0.140165 1.103754 0.79973353E+01 0.77345807E+02 1.676126 1.590632 -0.886482 2.471905 0.999076 3.162137 8.369737 0.533813 1.186384 -0.733309 0.016989 0.017499 0.038433 0.045518 -0.004286 0.010204 0.013837 0.010351 0.028394 -0.020760 0.001178 0.019582 1.696859 1.807358 -0.073485 0.248417 1.464737 0.232441 1.818483 -0.000011 137 H 30.350812 24.017126 9.809880 0.141892 1.098761 0.79329326E+01 0.76420899E+02 1.656391 1.573348 -0.892148 2.469434 0.999110 3.139348 8.241113 0.543351 1.170165 -0.737253 -0.045633 -0.001337 -0.003566 0.045792 0.001765 0.001003 0.009643 0.036563 -0.009093 -0.021767 0.001780 0.019987 1.674539 2.068359 -0.037618 -0.064280 1.329025 0.147363 1.626233 -0.000010 138 H 27.734470 20.602898 4.492249 0.148859 1.096522 0.79752649E+01 0.77132805E+02 1.675062 1.594432 -0.928913 2.459080 0.998855 3.133968 8.314102 0.529802 1.195358 -0.731419 0.024061 -0.036933 -0.019148 0.048058 -0.010035 -0.000256 0.015503 -0.002740 -0.031584 -0.020722 0.000160 0.020562 1.693034 1.731996 -0.110803 0.007260 1.818361 0.353008 1.528745 -0.000013 139 H 5.545062 19.217413 5.574718 0.141076 1.097778 0.80024522E+01 0.77738021E+02 1.688622 1.600307 -1.138212 2.354262 0.996774 3.300670 8.878385 0.525389 1.200093 -0.728098 -0.000674 0.026964 0.031192 0.041237 -0.002283 -0.003151 0.011612 -0.007695 0.011704 -0.008839 -0.006424 0.015263 1.731456 1.736215 -0.146271 -0.006150 1.713374 0.402330 1.744778 0.000217 140 H 7.886157 16.734057 3.364676 0.137326 1.126791 0.84157146E+01 0.82646237E+02 1.707351 1.633042 -1.182057 2.330863 0.996423 3.326501 8.946351 0.524855 1.188324 -0.731148 0.040399 -0.015285 -0.011025 0.044579 -0.008970 -0.004765 0.001448 0.013953 -0.023131 -0.009099 -0.007131 0.016230 1.741477 2.023847 -0.196963 -0.018781 1.611277 0.223119 1.589306 0.000465 141 H 3.902889 16.993835 2.606948 0.146975 1.386228 0.10710404E+02 0.11245392E+03 2.025240 1.894358 -1.401597 2.236636 0.993226 3.556202 10.104117 0.464288 1.256462 -0.716298 -0.031652 -0.016325 -0.022987 0.042388 0.015053 0.005273 0.006127 0.012990 0.013989 -0.018952 0.000474 0.018478 2.092827 2.361948 0.075486 0.354279 1.892933 0.363102 2.023600 0.000242 142 H 21.972955 19.436989 3.179754 0.137523 1.148317 0.86056723E+01 0.84909613E+02 1.723732 1.647351 -1.180271 2.331017 0.996415 3.333368 8.960018 0.524947 1.182548 -0.732686 -0.036465 -0.018315 -0.018527 0.044815 0.008593 0.008658 0.003152 0.011602 -0.012711 -0.009428 -0.007084 0.016512 1.758017 2.010905 0.172263 0.088727 1.572824 0.243999 1.690321 0.000542 143 H 23.683165 21.818289 6.016727 0.147840 1.325177 0.10253437E+02 0.10641139E+03 1.960510 1.850436 -1.355805 2.259414 0.993930 3.489876 9.834783 0.471278 1.252305 -0.717413 -0.006285 0.022436 0.037009 0.043733 -0.008287 0.001553 0.009514 -0.000370 0.042646 -0.017414 -0.000554 0.017968 2.014170 1.990784 0.004440 -0.166723 1.868940 0.478572 2.182786 0.000206 144 H 25.968596 20.166843 3.062487 0.142034 1.114673 0.82012954E+01 0.80064539E+02 1.700538 1.616079 -1.145408 2.351220 0.996771 3.292119 8.842819 0.525381 1.194192 -0.729865 0.034722 -0.006442 -0.021457 0.041322 -0.001019 -0.007984 0.000144 0.018655 -0.011765 -0.007648 -0.007107 0.014754 1.743971 2.087511 0.030504 -0.164972 1.463438 0.219236 1.680966 0.000224 145 C 20.882801 13.891336 7.996744 0.607727 22.961191 0.24811272E+03 0.51160421E+04 7.545872 5.598117 -0.027948 2.056048 0.999538 21.885171 60.690536 0.627126 0.473659 -1.021196 -0.004390 -0.049674 -0.025279 0.055909 0.032242 -0.067108 -0.057298 0.121943 0.034745 -0.097068 -0.026149 0.123217 9.750808 5.683286 -0.123903 1.416413 15.174256 4.673769 8.394882 -0.000315 146 C 20.933521 15.228576 8.698094 0.005974 39.964819 0.40979566E+03 0.93910230E+04 10.062773 6.646903 0.054909 2.028308 0.999216 26.378747 72.277205 0.661086 0.404299 -1.083725 0.004500 0.033825 0.028690 0.044582 -0.000841 0.008600 -0.007162 0.015831 0.004200 -0.012973 -0.001505 0.014478 14.099332 6.833269 -0.499806 3.037413 21.707967 5.701967 13.756760 0.014464 147 C 21.572143 15.351660 9.926697 -0.178748 36.897634 0.44674742E+03 0.10577045E+05 9.641827 7.067218 -0.002390 1.966410 0.999472 30.002229 86.616951 0.617075 0.419243 -1.062172 -0.012154 -0.010679 -0.025612 0.030294 -0.013198 -0.024000 -0.033196 0.027518 -0.028186 -0.052319 0.018763 0.033556 12.087270 6.932059 0.570941 4.266078 13.447469 4.734729 15.882283 -0.000598 148 C 21.651624 16.600142 10.510328 0.161114 40.699236 0.39990946E+03 0.91530980E+04 10.410673 6.735349 0.015417 2.017615 0.999519 25.899365 72.055398 0.629086 0.425392 -1.064841 0.009049 0.005483 0.037664 0.039122 -0.000581 0.047910 0.003527 -0.014584 0.079055 -0.050506 -0.005875 0.056381 15.155267 8.499229 -0.875920 7.237401 13.013069 1.283990 23.953502 0.001211 149 C 21.113824 17.730488 9.885653 -0.160448 38.745824 0.45749308E+03 0.10955856E+05 10.137693 7.248039 -0.250156 1.889874 0.998870 30.522196 90.222615 0.593959 0.430614 -1.049327 -0.011298 0.001648 -0.015245 0.019046 0.019461 -0.060383 0.006024 0.041727 -0.084041 -0.068502 -0.005317 0.073819 13.175363 8.657046 -2.931403 6.262666 13.279859 -3.436444 17.589182 -0.000830 150 C 20.492830 17.589466 8.663816 0.004606 39.502946 0.40235647E+03 0.91767511E+04 9.969699 6.571758 0.114788 2.049767 0.999222 26.205802 71.590348 0.667183 0.402516 -1.085119 0.011979 -0.029648 0.023714 0.039811 0.006435 -0.001993 0.013095 0.011310 0.013561 -0.018165 0.004997 0.013168 14.011053 8.093134 -4.235893 4.710850 20.114827 -4.067924 13.825200 0.013962 151 C 20.384896 16.335417 8.087401 -0.120539 35.620432 0.42653547E+03 0.99886720E+04 9.472769 6.933953 -0.086354 1.945027 0.999459 29.306006 84.321055 0.618751 0.422705 -1.059315 0.004968 0.005341 0.016729 0.018250 0.015944 -0.013938 -0.001084 0.083191 0.050878 -0.053058 0.009671 0.043386 11.949735 6.479945 -2.400045 2.022407 20.280549 0.490871 9.088709 0.000541 152 C 23.596557 15.991825 15.096391 0.090605 45.372376 0.39555656E+03 0.90505694E+04 11.142406 6.653028 -0.159354 1.960717 0.999212 26.352529 73.885155 0.637937 0.419625 -1.065903 -0.004335 0.003701 0.013562 0.014712 -0.009869 0.005344 -0.005063 -0.017508 0.005040 -0.014571 -0.001147 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-2.388706 10.450341 0.057459 575 O 11.793640 7.869735 6.428516 -0.535676 31.202387 0.47213436E+03 0.10984352E+05 7.860874 6.665253 0.418441 2.176376 0.999177 27.244256 70.391798 0.746102 0.352857 -1.144211 0.008127 -0.004683 -0.019612 0.021739 -0.006314 0.002115 0.006193 0.106847 0.113248 -0.073029 0.034152 0.038877 9.192559 7.639501 -2.035832 -3.021387 9.519600 3.616653 10.418576 0.060430 576 O 12.896464 9.194915 4.989283 -0.529004 30.975111 0.47054324E+03 0.10941798E+05 7.840770 6.665300 0.405033 2.174176 0.999203 27.148449 70.204013 0.743954 0.354055 -1.142855 0.001155 -0.022408 -0.000217 0.022438 0.009695 0.047076 -0.017915 -0.014510 -0.102751 -0.068619 0.028645 0.039974 9.222921 6.455740 -1.112319 -0.796008 14.380152 2.649540 6.832872 0.063033 577 O 33.413743 37.054597 14.095107 -0.526800 30.303048 0.45666547E+03 0.10543445E+05 7.707812 6.559600 0.406649 2.176028 0.999191 27.049303 69.774378 0.750817 0.353336 -1.143053 -0.015041 -0.011731 0.000494 0.019081 0.017367 -0.032634 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27.027027 69.558163 0.749442 0.352224 -1.145627 0.021252 -0.000220 -0.007974 0.022700 -0.013691 0.019922 0.038457 0.022271 -0.101268 -0.063599 0.028934 0.034665 9.245270 14.562965 2.135299 -1.801881 6.221670 -0.694474 6.951175 0.064917 581 O 9.604391 9.549636 6.486248 -0.521601 30.772025 0.46208035E+03 0.10693016E+05 7.799592 6.601386 0.420991 2.183329 0.999213 26.918124 69.368833 0.748410 0.353658 -1.143534 -0.012759 0.003796 -0.018321 0.022647 -0.028114 0.005677 0.009802 -0.087906 0.091582 -0.068125 0.025769 0.042356 9.222652 10.760050 -1.457112 4.350205 6.459724 -1.833689 10.448183 0.061135 582 O 10.592480 10.714928 4.850366 -0.533250 30.768842 0.47074801E+03 0.10947297E+05 7.797665 6.662804 0.399644 2.171505 0.999151 27.209717 70.355290 0.744785 0.353636 -1.143241 -0.021175 -0.010779 -0.001834 0.023831 0.014903 -0.029881 0.033829 -0.001924 -0.111584 -0.066255 0.030772 0.035483 9.122972 14.631840 0.555697 1.916818 5.871140 -0.145440 6.865936 0.063874 583 O 5.603812 12.396377 1.388267 -0.538061 31.789015 0.47926232E+03 0.11187883E+05 7.961103 6.712872 0.411753 2.173322 0.999216 27.287131 70.536123 0.744144 0.352594 -1.144849 0.014394 -0.014488 0.010155 0.022808 -0.037050 0.033494 0.038514 0.002885 -0.005324 -0.072805 0.033790 0.039015 9.436725 8.052157 -1.895962 2.806339 8.890428 -4.229627 11.367589 0.059350 584 O 7.825846 12.746459 1.370677 -0.521972 30.415711 0.45866594E+03 0.10594184E+05 7.731571 6.566757 0.421880 2.181767 0.999243 26.972550 69.440812 0.752139 0.352563 -1.144438 -0.010455 -0.017592 0.008621 0.022206 0.027108 -0.040105 0.022690 -0.043220 0.006652 -0.066557 0.030734 0.035822 9.114768 6.780458 1.063666 -1.198573 9.463695 -4.526465 11.100151 0.065068 585 O 25.902717 15.830709 1.363912 -0.514057 29.209789 0.43964521E+03 0.10045824E+05 7.499816 6.419059 0.468501 2.202464 0.999263 26.656716 68.212499 0.762696 0.351457 -1.145573 -0.000442 -0.018101 0.007073 0.019439 0.023232 -0.038247 0.026643 -0.034202 -0.006915 -0.063036 0.026164 0.036872 8.750940 6.782407 1.349236 -1.209730 9.830005 -4.182139 9.640408 0.064736 586 O 23.681611 15.502894 1.382855 -0.530926 30.826700 0.46829169E+03 0.10882881E+05 7.815762 6.658221 0.386049 2.168022 0.999139 27.170772 70.377549 0.742416 0.355002 -1.141411 0.010809 -0.011925 0.014907 0.021938 -0.034605 0.025940 0.044514 0.005841 0.022956 -0.071177 0.025358 0.045820 9.143904 7.844320 -2.085569 2.388725 9.136920 -3.989839 10.450473 0.057458 587 O 23.056277 11.793626 6.428516 -0.535722 31.207644 0.47221357E+03 0.10986683E+05 7.861825 6.665858 0.418253 2.176286 0.999178 27.245710 70.397695 0.746059 0.352862 -1.144204 0.004691 0.008130 -0.019624 0.021753 0.006323 -0.006198 0.002134 -0.106826 0.113200 -0.073013 0.034135 0.038878 9.193904 9.521138 2.036414 -3.617762 7.640326 -3.022032 10.420248 0.060429 588 O 21.731101 12.896448 4.989283 -0.528963 30.973144 0.47051393E+03 0.10940954E+05 7.840464 6.665115 0.405017 2.174187 0.999202 27.147804 70.201994 0.743959 0.354058 -1.142852 0.022380 0.001153 -0.000224 0.022411 -0.009704 0.017908 0.047056 0.014509 -0.102794 -0.068609 0.028655 0.039955 9.222501 14.379061 1.112338 -2.649386 6.455632 -0.796150 6.832809 0.063027 589 O 28.438347 24.797386 14.095107 -0.526866 30.307542 0.45672951E+03 0.10545300E+05 7.708610 6.560085 0.406093 2.175845 0.999188 27.050214 69.778129 0.750784 0.353339 -1.143050 0.015095 0.011740 0.000476 0.019129 0.017343 0.032630 -0.042808 0.000737 -0.078080 -0.069950 0.028934 0.041016 8.957716 13.935479 1.545661 -2.166328 6.229651 0.103435 6.708019 0.062265 590 O 29.287577 26.267298 15.543812 -0.536578 31.490607 0.47567290E+03 0.11093756E+05 7.932594 6.703550 0.383966 2.165184 0.999152 27.278199 70.698827 0.741316 0.354269 -1.142410 0.010256 -0.004693 -0.019680 0.022683 -0.039872 -0.000922 -0.009085 -0.075986 0.095663 -0.071210 0.026880 0.044329 9.413651 11.495057 -1.652775 -4.511138 6.865463 1.868991 9.880432 0.060091 591 O 34.062862 26.994368 15.696711 -0.520345 30.449629 0.45966814E+03 0.10631482E+05 7.753018 6.593327 0.388513 2.171991 0.999168 26.967363 69.652323 0.746725 0.354647 -1.141855 -0.007064 -0.008971 -0.018633 0.021853 -0.003559 0.012237 -0.010170 -0.108480 0.080426 -0.069250 0.022372 0.046878 9.089458 9.562239 2.453958 3.379838 7.453039 2.775145 10.253095 0.059661 592 O 35.388040 26.235136 14.050455 -0.528715 30.970396 0.46861372E+03 0.10873520E+05 7.818469 6.634438 0.474097 2.198105 0.999266 27.027228 69.559723 0.749422 0.352229 -1.145620 -0.021225 0.000221 -0.007962 0.022671 -0.013670 -0.019934 -0.038436 0.022310 -0.101316 -0.063593 0.028914 0.034679 9.246007 14.564552 2.136007 1.802112 6.222133 0.694659 6.951337 0.064916 593 O 21.321655 21.376356 6.486248 -0.521675 30.773928 0.46213217E+03 0.10694508E+05 7.799919 6.601788 0.421032 2.183328 0.999206 26.919242 69.372524 0.748382 0.353662 -1.143532 0.012813 -0.003837 -0.018346 0.022704 -0.028062 -0.005656 -0.009840 -0.087976 0.091593 -0.068126 0.025726 0.042400 9.222918 10.760045 -1.457201 -4.350031 6.460159 1.833741 10.448549 0.061142 594 O 20.333568 20.211066 4.850366 -0.533289 30.769150 0.47076726E+03 0.10947827E+05 7.797637 6.662891 0.400049 2.171619 0.999153 27.210274 70.356374 0.744790 0.353631 -1.143248 0.021227 0.010761 -0.001843 0.023870 0.014914 0.029897 -0.033829 -0.002029 -0.111477 -0.066248 0.030731 0.035517 9.122843 14.631294 0.555439 -1.916542 5.871251 0.145535 6.865983 0.063882 595 O 25.322240 18.529621 1.388267 -0.538062 31.788950 0.47926175E+03 0.11187871E+05 7.961104 6.712882 0.411764 2.173328 0.999216 27.287110 70.536172 0.744140 0.352595 -1.144847 -0.014394 0.014491 0.010153 0.022809 -0.037048 -0.033498 -0.038515 0.002863 -0.005329 -0.072807 0.033789 0.039018 9.436702 8.052147 -1.895945 -2.806310 8.890411 4.229587 11.367547 0.059350 596 O 23.100207 18.179539 1.370677 -0.521975 30.414942 0.45865217E+03 0.10593777E+05 7.731397 6.566626 0.421860 2.181762 0.999242 26.972389 69.439895 0.752153 0.352559 -1.144442 0.010446 0.017593 0.008624 0.022204 0.027102 0.040101 -0.022692 -0.043234 0.006664 -0.066553 0.030725 0.035829 9.114524 6.780331 1.063650 1.198554 9.463426 4.526280 11.099816 0.065069 597 O 5.023336 15.095289 1.363912 -0.514068 29.209542 0.43964190E+03 0.10045734E+05 7.499759 6.419024 0.468454 2.202445 0.999263 26.656918 68.213049 0.762699 0.351455 -1.145573 0.000435 0.018106 0.007068 0.019441 0.023234 0.038235 -0.026641 -0.034218 -0.006919 -0.063029 0.026157 0.036872 8.750837 6.782364 1.349210 1.209709 9.829861 4.182035 9.640285 0.064736 598 O 7.244442 15.423105 1.382855 -0.530934 30.827061 0.46829991E+03 0.10883137E+05 7.815872 6.658322 0.386027 2.168013 0.999139 27.170988 70.378690 0.742402 0.355007 -1.141406 -0.010809 0.011930 0.014904 0.021938 -0.034604 -0.025946 -0.044519 0.005816 0.022953 -0.071182 0.025352 0.045829 9.144015 7.844419 -2.085585 -2.388737 9.137028 3.989862 10.450598 0.057458 599 O 7.869769 19.132366 6.428516 -0.535710 31.204144 0.47216630E+03 0.10985283E+05 7.861155 6.665475 0.418430 2.176357 0.999182 27.245022 70.394410 0.746090 0.352857 -1.144211 -0.004702 -0.008127 -0.019628 0.021758 0.006293 0.006205 -0.002128 -0.106879 0.113296 -0.073052 0.034150 0.038902 9.192861 9.519679 2.035611 3.616982 7.639467 3.021391 10.419436 0.060428 600 O 9.194947 18.029546 4.989283 -0.529002 30.975858 0.47055711E+03 0.10942214E+05 7.840936 6.665435 0.405034 2.174176 0.999203 27.148615 70.204997 0.743939 0.354059 -1.142851 -0.022407 -0.001146 -0.000219 0.022438 -0.009698 -0.017913 -0.047082 0.014516 -0.102748 -0.068625 0.028648 0.039977 9.223101 14.380475 1.112335 2.649538 6.455828 0.795998 6.832998 0.063030 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 23.599220 The total net atomic charge of the unit cell is -0.000008 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= 4446644 The rms potential error without charges in kcal/mol is= 7.18574 The rms potential error with partial charges in kcal/mol is= 1.70648 The RRMSE value at monopole order= 0.23748 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.70644 The RRMSE value at monopole order with cloud penetration is= 0.23748 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.53295 The RRMSE value at dipole order= 0.07417 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.52117 The RRMSE value at dipole order with cloud penetration= 0.07253 ****************************************************** 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.