352 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.439000 0.000000 0.000000 }, { 0.000000 14.440000 0.000000 }, { -3.792473 0.000000 28.160777 }] Cu 2.682162 10.205037 5.024727 0.598662 Cu 6.005425 11.454963 19.105116 0.600139 Cu 0.641102 2.985037 9.055661 0.598786 Cu 3.964365 4.234963 23.136050 0.598497 H 5.325355 11.472580 4.880263 0.088646 H 6.490140 13.374328 5.494168 0.139103 H 2.972665 0.407208 6.955712 0.123049 H 1.963980 12.929576 6.260141 0.088569 H 6.224491 0.823080 7.575249 0.103099 H 5.108417 1.934960 7.180998 0.097619 H 5.636727 2.060588 4.916872 0.095149 H 6.943623 1.169640 5.142158 0.095822 H 6.505809 3.722632 6.338991 0.109117 H 7.807396 2.823020 6.603702 0.084328 H 7.057460 3.882916 4.041071 0.098298 H 8.318518 2.928432 4.257909 0.084894 H 9.384405 4.606360 5.536409 0.082787 H 8.113956 5.562288 5.350548 0.095218 H 9.736757 4.661232 3.168087 0.112509 H 8.511012 5.683584 3.030100 0.128183 H 8.823235 8.044524 3.804521 0.142333 H -0.137826 9.757108 4.294518 0.095277 H 2.822341 7.207004 4.669057 0.082322 H 1.449825 5.440992 4.086129 0.130915 H 2.094072 12.406848 3.100502 0.090034 H 2.277515 12.873260 0.839191 0.136340 H 3.914574 9.167956 0.349194 0.154869 H 3.614875 8.853164 2.582343 0.077888 H -1.384104 11.611204 26.617566 0.120477 H -0.172430 10.570080 26.549981 0.123008 H 0.088044 13.349780 27.096300 0.085658 H 0.511412 12.640776 25.727686 0.098945 H 2.154568 11.413376 26.944231 0.103945 H 5.577757 12.275444 0.076034 0.089068 H 3.623206 13.232816 27.425781 0.093852 H 2.437949 14.220512 27.025898 0.085518 H 2.521941 13.180832 24.789932 0.092063 H 3.721428 14.175748 25.161654 0.091524 H 3.897788 11.332512 25.448894 0.124434 H 5.100869 12.353420 25.716422 0.112630 H 6.370957 13.229928 23.773328 0.133444 H 6.996928 12.931020 21.582419 0.092097 H 3.842177 10.721700 20.900929 0.079680 H 3.175779 10.889204 23.097469 0.148403 H 5.157800 9.136188 4.426874 0.458795 H 4.639571 8.277008 5.344915 0.462591 H -1.790381 10.187420 18.960651 0.088804 H -0.625597 8.285672 19.574556 0.139593 H 6.295928 6.812792 21.036100 0.122881 H 5.287244 8.730424 20.340529 0.088801 H -0.891246 6.396920 21.655638 0.103158 H -2.007319 5.285040 21.261387 0.097382 H -1.479010 5.159412 18.997260 0.095075 H -0.172114 6.050360 19.222546 0.096107 H -0.609927 3.497368 20.419379 0.108923 H 0.691659 4.396980 20.684091 0.084251 H -0.058277 3.337084 18.121460 0.098312 H 1.202782 4.291568 18.338298 0.085055 H 2.268669 2.613640 19.616797 0.082756 H 0.998219 1.657712 19.430936 0.095185 H 2.621021 2.558768 17.248476 0.112622 H 1.395275 1.536416 17.110488 0.128203 H 1.707498 13.615476 17.884909 0.142449 H 3.185437 11.902892 18.374907 0.095848 H 6.145605 0.012996 18.749445 0.082234 H 4.773088 1.779008 18.166517 0.130955 H 5.417336 9.253152 17.180890 0.090230 H 5.600779 8.786740 14.919580 0.136522 H 7.237837 12.492044 14.429582 0.154347 H 6.938138 12.806836 16.662732 0.077920 H 5.731632 10.048796 12.537178 0.120518 H 6.943307 11.089920 12.469592 0.122445 H 7.203781 8.310220 13.015911 0.085752 H 7.627148 9.019224 11.647297 0.098816 H -1.168696 10.246624 12.863843 0.103301 H -1.537979 9.384556 14.156423 0.089178 H 0.299942 8.427184 13.345392 0.094062 H -0.885314 7.439488 12.945509 0.085581 H -0.801323 8.479168 10.709543 0.091954 H 0.398165 7.484252 11.081266 0.091606 H 0.574525 10.327488 11.368506 0.124079 H 1.777606 9.306580 11.636033 0.112687 H 3.047694 8.430072 9.692939 0.133645 H 3.673664 8.728980 7.502031 0.092193 H 0.518913 10.938300 6.820540 0.079166 H -0.147484 10.770796 9.017081 0.148144 H -1.957936 12.523812 18.507263 0.458606 H -2.476165 13.382992 19.425304 0.462267 H 8.436908 4.252580 9.200126 0.088866 H 7.272124 6.154328 8.586221 0.139762 H 0.350599 7.627208 7.124677 0.122963 H 1.359283 5.709576 7.820248 0.088950 H 7.537773 8.043080 6.505139 0.103529 H 8.653846 9.154960 6.899390 0.097153 H 8.125537 9.280588 9.163517 0.094912 H 6.818641 8.389640 8.938231 0.096276 H 7.256454 10.942632 7.741398 0.108396 H 5.954868 10.043020 7.476686 0.084389 H 6.704804 11.102916 10.039317 0.097843 H 5.443745 10.148432 9.822479 0.085178 H 4.377858 11.826360 8.543980 0.082888 H 5.648308 12.782288 8.729841 0.094958 H 4.025506 11.881232 10.912301 0.112588 H 5.251252 12.903584 11.050289 0.127821 H 4.939029 0.824524 10.275868 0.142112 H 3.461090 2.537108 9.785870 0.096001 H 0.500922 -0.012996 9.411332 0.081521 H 1.873439 12.660992 9.994260 0.130696 H 1.229191 5.186848 10.979887 0.090324 H 1.045748 5.653260 13.241197 0.136473 H -0.591310 1.947956 13.731195 0.154626 H -0.291611 1.633164 11.498045 0.077122 H 0.914895 4.391204 15.623599 0.120557 H -0.296780 3.350080 15.691185 0.123276 H -0.557254 6.129780 15.144866 0.085518 H -0.980621 5.420776 16.513480 0.098979 H 7.815223 4.193376 15.296934 0.104157 H 8.184506 5.055444 14.004354 0.089101 H 6.346585 6.012816 14.815385 0.094049 H 7.531841 7.000512 15.215268 0.085508 H 7.447850 5.960832 17.451234 0.092110 H 6.248362 6.955748 17.079511 0.091515 H 6.072002 4.112512 16.792271 0.124721 H 4.868921 5.133420 16.524744 0.112693 H 3.598833 6.009928 18.467838 0.133562 H 2.972863 5.711020 20.658746 0.092076 H 6.127614 3.501700 21.340237 0.079678 H 6.794011 3.669204 19.143696 0.148639 H 8.604463 1.916188 9.653514 0.458049 H 9.122692 1.057008 8.735473 0.461518 H 1.321172 2.967420 23.280514 0.088884 H 0.156387 1.065672 22.666609 0.139634 H 3.673862 14.032792 21.205065 0.123007 H 4.682547 1.510424 21.900636 0.088896 H 0.422036 13.616920 20.585528 0.103492 H 1.538110 12.505040 20.979779 0.097490 H 1.009800 12.379412 23.243905 0.094997 H -0.297096 13.270360 23.018619 0.096137 H 0.140718 10.717368 21.821786 0.108981 H -1.160869 11.616980 21.557075 0.084471 H -0.410933 10.557084 24.119706 0.098101 H -1.671991 11.511568 23.902868 0.085160 H -2.737878 9.833640 22.624368 0.082957 H -1.467429 8.877712 22.810229 0.095183 H -3.090230 9.778768 24.992690 0.112626 H -1.864485 8.756416 25.130677 0.128082 H -2.176708 6.395476 24.356256 0.142622 H 6.784353 4.682892 23.866259 0.095979 H 3.824186 7.232996 23.491720 0.082184 H 5.196702 8.999008 24.074648 0.130927 H 4.552455 2.033152 25.060275 0.090375 H 4.369012 1.566740 27.321586 0.136596 H 2.731953 5.272044 27.811583 0.155106 H 3.031652 5.586836 25.578434 0.077718 H 8.030631 2.828796 1.543211 0.120505 H 6.818957 3.869920 1.610796 0.123373 H 6.558483 1.090220 1.064477 0.085435 H 6.135115 1.799224 2.433091 0.098938 H 4.491959 3.026624 1.216546 0.104155 H 1.068770 2.164556 28.084743 0.089233 H 3.023321 1.207184 0.734996 0.094079 H 4.208578 0.219488 1.134879 0.085469 H 4.124586 1.259168 3.370845 0.092059 H 2.925099 0.264252 2.999123 0.091377 H 2.748739 3.107488 2.711883 0.124668 H 1.545658 2.086580 2.444355 0.112498 H 0.275570 1.210072 4.387449 0.133067 H -0.350401 1.508980 6.578358 0.091851 H 2.804350 3.718300 7.259848 0.079836 H 3.470748 3.550796 5.063308 0.148622 H 1.488727 5.303812 23.733903 0.458777 H 2.006956 6.162992 22.815862 0.462311 C 4.846639 12.170032 5.311123 0.090206 C 5.561092 13.306460 5.680029 -0.180739 C 4.893836 14.338920 6.324911 0.184590 C 3.485736 14.168528 6.533300 -0.202813 C 2.899487 13.019104 6.119337 0.076192 C 5.661630 1.129208 6.747322 -0.220206 C 6.330529 1.813664 5.578650 -0.168809 C 7.111221 3.049728 5.936292 -0.172553 C 7.769575 3.634548 4.683137 -0.172590 C 8.650087 4.851840 4.919688 -0.160604 C 9.242765 5.386120 3.627108 -0.247846 C -0.245778 6.562980 3.894635 0.194243 C 9.739040 7.849584 3.965037 -0.189719 C 0.186350 8.864716 4.274806 0.090087 C 1.908620 7.381728 4.477564 0.076501 C 1.097373 6.321832 4.145266 -0.179089 C 2.474455 11.748384 2.531654 0.095312 C 2.584558 12.038628 1.171488 -0.213072 C 3.140755 11.111580 0.312585 0.192387 C 3.540830 9.858188 0.884248 -0.178053 C 3.363154 9.693572 2.219069 0.077681 C -0.496837 11.388828 26.997737 -0.250678 C 0.454215 12.515148 26.710497 -0.153497 C 1.832800 12.298548 27.248368 -0.177656 C 2.827586 13.329564 26.845669 -0.171800 C 3.300670 13.306460 25.386940 -0.158520 C 4.299084 12.190248 25.158838 -0.245290 C 4.724528 12.070396 23.697294 0.188277 C 5.843812 12.679764 23.207296 -0.191078 C 6.210910 12.499264 21.892188 0.085736 C 4.390490 11.211216 21.503569 0.074251 C 3.970246 11.320960 22.810229 -0.181606 C -2.269098 9.489968 19.391511 0.089887 C -1.554644 8.353540 19.760417 -0.180664 C -2.221900 7.321080 20.405299 0.184558 C 6.809000 7.491472 20.613689 -0.202835 C 6.222750 8.640896 20.199725 0.076362 C -1.454106 6.090792 20.827711 -0.220049 C -0.785208 5.406336 19.659038 -0.168876 C -0.004516 4.170272 20.016680 -0.172362 C 0.653839 3.585452 18.763526 -0.172689 C 1.534350 2.368160 19.000076 -0.160495 C 2.127029 1.833880 17.707497 -0.247946 C 3.077486 0.657020 17.975024 0.194203 C 2.623303 13.810416 18.045426 -0.189735 C 3.509613 12.795284 18.355194 0.090349 C 5.231884 14.278272 18.557952 0.076531 C 4.420637 0.898168 18.225655 -0.179126 C 5.797718 9.911616 16.612042 0.095956 C 5.907822 9.621372 15.251877 -0.212959 C 6.464018 10.548420 14.392973 0.192230 C 6.864093 11.801812 14.964637 -0.178314 C 6.686418 11.966428 16.299458 0.077716 C 6.618900 10.271172 12.917348 -0.250872 C 7.569952 9.144852 12.630108 -0.153676 C -1.490463 9.361452 13.167979 -0.177610 C -0.495677 8.330436 12.765280 -0.171853 C -0.022594 8.353540 11.306552 -0.158636 C 0.975821 9.469752 11.078450 -0.245299 C 1.401264 9.589604 9.616905 0.188282 C 2.520548 8.980236 9.126908 -0.191056 C 2.887647 9.160736 7.811800 0.085903 C 1.067226 10.448784 7.423181 0.074117 C 0.646983 10.339040 8.729841 -0.182001 C 8.915625 4.950032 8.769266 0.090094 C 8.201171 6.086460 8.400360 -0.180650 C 8.868427 7.118920 7.755478 0.184684 C -0.162473 6.948528 7.547088 -0.202851 C 0.423777 5.799104 7.961052 0.076515 C 8.100633 8.349208 7.333066 -0.220068 C 7.431735 9.033664 8.501739 -0.168992 C 6.651043 10.269728 8.144097 -0.172489 C 5.992688 10.854548 9.397251 -0.172578 C 5.112177 12.071840 9.160701 -0.160551 C 4.519498 12.606120 10.453280 -0.247980 C 3.569041 13.782980 10.185753 0.194270 C 4.023224 0.629584 10.115351 -0.189647 C 3.136914 1.644716 9.805583 0.090776 C 1.414643 0.161728 9.602825 0.075839 C 2.225890 13.541832 9.935122 -0.179444 C 0.848809 4.528384 11.548735 0.095875 C 0.738705 4.818628 12.908900 -0.212992 C 0.182509 3.891580 13.767804 0.192720 C -0.217566 2.638188 13.196140 -0.178131 C -0.039891 2.473572 11.861319 0.077152 C 0.027627 4.168828 15.243429 -0.250867 C -0.923425 5.295148 15.530669 -0.153363 C 8.136990 5.078548 14.992798 -0.177735 C 7.142204 6.109564 15.395497 -0.171885 C 6.669121 6.086460 16.854225 -0.158503 C 5.670706 4.970248 17.082327 -0.245382 C 5.245263 4.850396 18.543872 0.188385 C 4.125979 5.459764 19.033869 -0.191230 C 3.758880 5.279264 20.348977 0.085625 C 5.579301 3.991216 20.737596 0.074237 C 5.999544 4.100960 19.430936 -0.181456 C 1.799888 2.269968 22.849654 0.089843 C 1.085435 1.133540 22.480748 -0.180613 C 1.752691 0.101080 21.835866 0.184585 C 3.160791 0.271472 21.627477 -0.202823 C 3.747040 1.420896 22.041440 0.076334 C 0.984897 13.310792 21.413455 -0.220151 C 0.315998 12.626336 22.582127 -0.168873 C -0.464694 11.390272 22.224485 -0.172503 C -1.123048 10.805452 23.477640 -0.172714 C -2.003560 9.588160 23.241089 -0.160695 C -2.596238 9.053880 24.533669 -0.247998 C 6.892305 7.877020 24.266142 0.194321 C -3.092513 6.590416 24.195740 -0.189727 C 6.460177 5.575284 23.885971 0.090546 C 4.737907 7.058272 23.683213 0.076262 C 5.549154 8.118168 24.015511 -0.179320 C 4.172072 2.691616 25.629123 0.095887 C 4.061969 2.401372 26.989289 -0.212963 C 3.505772 3.328420 27.848192 0.192582 C 3.105697 4.581812 27.276529 -0.178005 C 3.283373 4.746428 25.941708 0.077301 C 7.143364 3.051172 1.163040 -0.250792 C 6.192312 1.924852 1.450280 -0.153458 C 4.813727 2.141452 0.912409 -0.177667 C 3.818941 1.110436 1.315108 -0.171768 C 3.345857 1.133540 2.773837 -0.158562 C 2.347443 2.249752 3.001939 -0.245273 C 1.921999 2.369604 4.463483 0.188618 C 0.802715 1.760236 4.953481 -0.191280 C 0.435617 1.940736 6.268589 0.085459 C 2.256037 3.228784 6.657208 0.074189 C 2.676281 3.119040 5.350548 -0.181265 N 3.543156 11.985200 5.517823 -0.228380 N 1.475581 8.652448 4.545994 -0.230556 N 2.871680 10.596072 3.077973 -0.231355 N 5.517311 11.746940 21.027371 -0.233805 N 6.866420 9.674800 19.598211 -0.228563 N 4.798845 13.007552 18.626383 -0.230657 N 6.194943 11.063928 17.158361 -0.231308 N 2.194047 9.913060 6.946982 -0.233769 N -0.219893 4.765200 8.562566 -0.228455 N 1.847682 1.432448 9.534394 -0.230546 N 0.451584 3.376072 11.002416 -0.231479 N 4.452480 4.526940 21.213795 -0.233679 N 3.103371 2.454800 22.642954 -0.228287 N 5.170946 5.787552 23.614783 -0.230357 N 3.774847 3.843928 25.082804 -0.231064 N 1.129216 2.693060 7.133406 -0.233889 N 9.611975 12.751964 5.079078 0.801385 N 4.776477 5.939172 2.793549 0.764091 N 4.150288 5.531964 9.001311 0.802497 N -1.453214 13.159172 11.286839 0.750118 N -2.965448 1.688036 23.081699 0.802019 N 1.870050 8.500828 25.367228 0.765129 N 2.496239 8.908036 19.159466 0.801961 N 8.099741 1.280828 16.873938 0.764976 O 4.619972 9.076984 5.095129 -0.837522 O -2.495765 12.583016 19.175518 -0.837675 O 9.142292 1.856984 8.985259 -0.837376 O 2.026555 5.363016 23.065648 -0.837364 O 0.158485 12.253784 4.559230 -0.542987 O 9.119035 12.204688 6.057383 -0.527678 O 9.037335 13.726664 4.609919 -0.525178 O 5.911904 6.314612 3.137111 -0.540351 O 4.260381 6.473452 1.796658 -0.509870 O 4.199653 5.036672 3.379293 -0.499955 O 3.164779 5.033784 9.521159 -0.546451 O 4.643228 4.984688 8.023005 -0.531206 O 4.724929 6.506664 9.470469 -0.529087 O 7.850360 13.534612 10.943278 -0.528643 O -0.937117 13.693452 12.283731 -0.496297 O -0.876390 12.256672 10.701095 -0.490512 O 6.488042 2.186216 23.601547 -0.546234 O -2.472508 2.235312 22.103394 -0.530956 O -2.390808 0.713336 23.550858 -0.528502 O 0.734623 8.125388 25.023666 -0.537121 O 2.386146 7.966548 26.364119 -0.506192 O 2.446874 9.403328 24.781484 -0.497422 O 3.481748 9.406216 18.639618 -0.546089 O 2.003299 9.455312 20.137772 -0.531194 O 1.921598 7.933336 18.690308 -0.528503 O -1.203833 0.905388 17.217499 -0.540105 O 7.583644 0.746548 15.877046 -0.510026 O 7.522917 2.183328 17.459682 -0.499782 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 2.682162 10.205037 5.024727 0.598662 83.990171 0.13382206E+04 0.38753189E+05 16.174007 12.367536 1.389325 2.329276 0.993207 44.793628 112.734413 0.493465 0.428618 -1.136143 0.039820 -0.016082 0.005499 0.043295 -0.089909 0.009696 -0.005788 0.100936 -0.199233 -0.069903 -0.067035 0.136938 20.548791 15.201903 7.989331 -1.045642 21.503986 0.234067 24.940484 0.698559 2 Cu 6.005425 11.454963 19.105116 0.600139 83.842860 0.13355866E+04 0.38656741E+05 16.155335 12.355189 1.390364 2.330030 0.993222 44.754506 112.595895 0.493736 0.428606 -1.136184 0.039277 0.015662 0.005509 0.042642 0.089967 0.009710 0.005909 0.101120 -0.198865 -0.070069 -0.066911 0.136980 20.523011 15.185102 -7.976981 -1.043428 21.476509 -0.235532 24.907422 0.703677 3 Cu 0.641102 2.985037 9.055661 0.598786 83.969311 0.13378621E+04 0.38739742E+05 16.170758 12.365561 1.388690 2.329223 0.993206 44.787181 112.709264 0.493530 0.428595 -1.136171 -0.039108 -0.015494 -0.005475 0.042420 0.090732 0.009890 0.005924 0.102070 -0.200865 -0.070627 -0.067598 0.138225 20.543592 15.196438 -7.982713 -1.045675 21.492670 -0.229197 24.941668 0.710154 4 Cu 3.964365 4.234963 23.136050 0.598497 84.009078 0.13385525E+04 0.38765351E+05 16.176852 12.369586 1.385051 2.328084 0.993186 44.793624 112.739519 0.493391 0.428653 -1.136115 -0.039111 0.015558 -0.005543 0.042455 -0.091144 0.009834 -0.005954 0.102253 -0.201609 -0.070912 -0.067835 0.138747 20.552566 15.206246 7.989967 -1.045470 21.505889 0.236291 24.945562 -0.810437 5 H 5.325355 11.472580 4.880263 0.088646 1.209241 0.90617242E+01 0.91027440E+02 1.824004 1.722133 -0.876871 2.452142 0.998497 3.498058 9.644457 0.496811 1.227309 -0.722272 0.030683 -0.031895 -0.020997 0.048986 -0.004299 -0.011410 0.013574 0.010938 -0.032025 -0.021638 0.000962 0.020676 1.854319 1.696030 -0.279251 -0.132487 2.223124 0.347594 1.643803 -0.000050 6 H 6.490140 13.374328 5.494168 0.139103 1.068249 0.78164198E+01 0.76944664E+02 1.764559 1.662131 -1.470820 2.188857 0.993023 3.725664 10.739232 0.469441 1.325422 -0.696773 0.033111 0.003485 -0.005610 0.033763 0.002113 -0.005131 0.012581 -0.007071 -0.015264 -0.015346 0.001012 0.014334 1.816001 2.468442 0.115529 -0.158400 1.596342 -0.029522 1.383217 0.000000 7 H 2.972665 0.407208 6.955712 0.123049 0.933984 0.69125779E+01 0.66899134E+02 1.699707 1.631556 -1.504576 2.170541 0.990499 3.932250 11.753221 0.438259 1.444092 -0.672712 -0.019685 0.025170 0.016229 0.035839 -0.001197 -0.004980 0.009854 0.003636 -0.028258 -0.015543 0.004309 0.011234 1.733072 1.670716 -0.371359 -0.204672 1.964985 0.265415 1.563514 0.000126 8 H 1.963980 12.929576 6.260141 0.088569 1.114878 0.84492706E+01 0.85294926E+02 1.860652 1.762946 -1.293094 2.255125 0.992794 3.988734 11.862434 0.439857 1.379400 -0.685925 -0.048274 0.002144 0.008209 0.049014 -0.004821 -0.011443 0.007752 0.016176 -0.044867 -0.020583 -0.001097 0.021680 1.908328 2.551654 0.250427 -0.105837 1.674901 -0.022849 1.498431 0.000318 9 H 6.224491 0.823080 7.575249 0.103099 1.226821 0.10007671E+02 0.10333286E+03 1.846000 1.805981 -0.813523 2.443399 0.998805 3.825297 10.786687 0.485374 1.222150 -0.721099 0.010665 -0.011131 0.025158 0.029505 -0.000998 0.004375 -0.007101 -0.005876 0.025482 -0.008478 -0.004671 0.013149 1.859497 1.847107 -0.063334 0.364105 1.716786 -0.257984 2.014599 0.000067 10 H 5.108417 1.934960 7.180998 0.097619 1.328799 0.11279857E+02 0.12119336E+03 2.013799 1.969229 -1.336314 2.209532 0.992549 4.227069 12.556491 0.442192 1.289199 -0.704562 -0.001523 0.039387 0.002158 0.039475 -0.003349 -0.001910 0.003507 -0.011701 -0.017160 -0.006924 -0.003607 0.010531 2.036002 2.050171 -0.321173 -0.265618 2.262518 0.199146 1.795318 -0.000231 11 H 5.636727 2.060588 4.916872 0.095149 0.996849 0.76592328E+01 0.75185859E+02 1.711621 1.662385 -1.111855 2.337169 0.993737 3.849817 11.164010 0.461154 1.353036 -0.691618 -0.018258 0.017811 -0.013757 0.028980 -0.001442 0.005756 -0.007539 0.002898 0.000533 -0.009134 -0.001054 0.010188 1.744567 1.953307 -0.040656 0.387201 1.476890 -0.145646 1.803504 -0.000416 12 H 6.943623 1.169640 5.142158 0.095822 1.066505 0.85311869E+01 0.85788005E+02 1.771988 1.740977 -1.134623 2.325976 0.994420 3.869816 11.252621 0.457174 1.332317 -0.696276 0.026032 -0.019247 -0.005855 0.032899 -0.002049 -0.006787 0.002262 -0.000632 -0.008786 -0.008015 0.000302 0.007712 1.788992 1.870464 -0.196950 -0.178295 1.958500 0.101402 1.538012 -0.000307 13 H 6.505809 3.722632 6.338991 0.109117 0.992420 0.77078695E+01 0.75262888E+02 1.668581 1.640844 -0.828678 2.476708 0.997404 3.600121 10.180590 0.478882 1.309879 -0.702065 -0.025366 0.021800 0.003526 0.033632 -0.003680 -0.004889 -0.000171 0.001497 -0.021882 -0.009245 0.000904 0.008342 1.682545 1.769463 -0.218718 -0.207585 1.792206 0.208581 1.485967 -0.000525 14 H 7.807396 2.823020 6.603702 0.084328 1.057932 0.82671080E+01 0.82375276E+02 1.747430 1.700681 -1.059231 2.346045 0.995188 3.912252 11.276503 0.468532 1.311968 -0.699862 0.019027 -0.009136 0.009258 0.023048 0.001177 0.003070 -0.001903 0.003034 -0.015455 -0.006684 0.001573 0.005111 1.779616 2.056194 -0.023618 0.445587 1.515344 -0.105956 1.767310 -0.000231 15 H 7.057460 3.882916 4.041071 0.098298 1.026847 0.79564214E+01 0.78985713E+02 1.753796 1.700582 -1.213613 2.290170 0.992768 3.938815 11.551141 0.452654 1.363040 -0.689160 -0.024009 0.013367 -0.012489 0.030185 0.004825 0.005431 -0.003506 0.006965 0.005889 -0.009772 0.001974 0.007797 1.793624 1.949253 -0.033528 0.429958 1.526186 -0.122261 1.905432 -0.000440 16 H 8.318518 2.928432 4.257909 0.084894 1.087616 0.88513651E+01 0.89120475E+02 1.741534 1.731342 -0.845629 2.446695 0.997119 3.773690 10.698801 0.479018 1.269950 -0.710292 0.014811 -0.019862 -0.004265 0.025141 -0.002576 -0.005582 0.001908 -0.010958 -0.017532 -0.010020 0.000343 0.009676 1.747870 1.799181 -0.199734 -0.116899 1.850758 0.143950 1.593671 -0.000381 17 H 9.384405 4.606360 5.536409 0.082787 1.001518 0.80046997E+01 0.79536322E+02 1.717070 1.700674 -1.159377 2.307296 0.992031 3.998900 11.709063 0.454943 1.354966 -0.690609 0.021297 -0.013018 0.014383 0.028808 -0.001234 0.004800 -0.007300 0.015117 0.007990 -0.012478 0.001388 0.011090 1.730080 1.949151 -0.069611 0.380650 1.524143 -0.087197 1.716945 -0.000455 18 H 8.113956 5.562288 5.350548 0.095218 1.080512 0.87999731E+01 0.88970986E+02 1.772553 1.757881 -1.078607 2.352680 0.993948 3.832031 11.087714 0.460055 1.316828 -0.699954 -0.025183 0.017803 0.005195 0.031274 -0.003705 -0.008646 -0.000048 -0.005279 -0.012865 -0.011593 0.002891 0.008702 1.779043 1.687776 -0.199459 -0.156015 1.995527 0.306136 1.653827 -0.000636 19 H 9.736757 4.661232 3.168087 0.112509 1.125504 0.89465306E+01 0.89556195E+02 1.739832 1.709285 -0.706933 2.524580 0.999409 3.470017 9.540974 0.499643 1.224631 -0.722886 0.012472 -0.020094 -0.007192 0.024719 -0.003727 -0.006692 0.001698 0.002553 -0.003360 -0.006705 -0.002162 0.008867 1.744313 1.733512 -0.187732 -0.135372 1.882763 0.279904 1.616662 -0.000440 20 H 8.511012 5.683584 3.030100 0.128183 1.166995 0.91042383E+01 0.92327602E+02 1.841844 1.768964 -0.978072 2.411549 0.996744 3.598672 10.244133 0.468590 1.288918 -0.707563 -0.027751 0.009877 -0.011382 0.031579 -0.002610 0.002431 -0.004800 0.000582 0.009487 -0.005117 -0.002310 0.007427 1.879580 2.128700 -0.040515 0.490357 1.616749 -0.085219 1.893291 -0.000550 21 H 8.823235 8.044524 3.804521 0.142333 1.069953 0.78335245E+01 0.75826375E+02 1.684040 1.606724 -0.810614 2.510847 0.999649 3.188358 8.610686 0.512019 1.235824 -0.721498 -0.034367 0.004193 -0.007766 0.035482 -0.001808 0.005048 0.000637 -0.002065 -0.050306 -0.017818 0.007176 0.010642 1.701095 2.218091 -0.096811 0.173905 1.491509 -0.003854 1.393685 -0.000673 22 H -0.137826 9.757108 4.294518 0.095277 1.262720 0.93396090E+01 0.95123524E+02 1.904296 1.765202 -1.206744 2.291154 0.995626 3.751049 10.628735 0.480679 1.251098 -0.714329 -0.023167 0.043005 -0.004572 0.049061 -0.010451 0.007415 -0.002930 0.013189 -0.038943 -0.014945 -0.005762 0.020707 1.963963 1.623875 -0.234286 -0.012632 2.762702 0.058308 1.505314 0.000052 23 H 2.822341 7.207004 4.669057 0.082322 1.168590 0.88089358E+01 0.89347603E+02 1.882610 1.772134 -1.155433 2.314027 0.994832 3.898301 11.407009 0.451695 1.336907 -0.695255 0.042757 -0.017770 0.005717 0.046654 -0.005636 0.007351 0.000206 0.010832 -0.028912 -0.012420 -0.002105 0.014526 1.924193 2.593077 -0.057450 0.123503 1.680481 0.025163 1.499020 0.000008 24 H 1.449825 5.440992 4.086129 0.130915 1.024415 0.74561663E+01 0.72963839E+02 1.762415 1.660036 -1.293607 2.271602 0.994040 3.739816 10.955751 0.451610 1.385960 -0.685011 0.011742 -0.032178 -0.006928 0.034947 0.000309 0.005532 0.006753 -0.008192 -0.032690 -0.014638 0.002689 0.011949 1.810813 1.686636 -0.338532 -0.043938 2.401714 0.076225 1.344088 -0.000107 25 H 2.094072 12.406848 3.100502 0.090034 1.258116 0.92245785E+01 0.94919416E+02 1.991636 1.820787 -1.468402 2.170040 0.991872 4.063880 12.089908 0.441667 1.347730 -0.691872 -0.023701 0.031556 0.024867 0.046646 -0.008484 -0.001040 -0.000429 -0.026936 0.015713 -0.018589 0.005288 0.013300 2.081100 1.728940 -0.269645 -0.382666 2.213547 0.528839 2.300814 0.000343 26 H 2.277515 12.873260 0.839191 0.136340 1.095722 0.82036443E+01 0.80388939E+02 1.710395 1.642790 -0.900484 2.463825 0.998792 3.292082 8.966648 0.506673 1.233641 -0.721296 -0.013592 0.029338 -0.013227 0.034935 -0.014108 -0.001985 -0.001389 -0.015289 0.021693 -0.019876 0.007440 0.012436 1.716122 1.427767 -0.161054 0.030382 2.067202 -0.205906 1.653398 0.000845 27 H 3.914574 9.167956 0.349194 0.154869 1.040610 0.75929336E+01 0.74195281E+02 1.760988 1.663586 -1.103874 2.387761 0.996729 3.409660 9.788159 0.458593 1.366822 -0.691522 0.014925 -0.031460 -0.020866 0.040594 -0.003960 -0.004903 0.002292 -0.016917 0.015301 -0.012941 0.003242 0.009699 1.790119 1.463800 -0.268030 -0.264791 1.915412 0.321563 1.991147 0.000204 28 H 3.614875 8.853164 2.582343 0.077888 1.269603 0.93711051E+01 0.96900435E+02 2.001399 1.830592 -1.497713 2.141363 0.991897 4.240535 12.685939 0.441721 1.340984 -0.692078 0.008206 -0.042150 0.006851 0.043484 -0.005764 -0.000381 -0.004050 -0.014573 0.007501 -0.010769 0.000847 0.009922 2.090970 1.561145 -0.267654 0.060729 2.675963 -0.562835 2.035801 0.000189 29 H -1.384104 11.611204 26.617566 0.120477 1.125422 0.86915660E+01 0.86507728E+02 1.752931 1.693092 -0.725500 2.521547 0.999221 3.443982 9.488982 0.497571 1.236785 -0.720016 -0.020788 0.012125 -0.010917 0.026426 -0.003570 0.003119 -0.002971 0.007734 -0.016504 -0.007128 -0.001990 0.009118 1.786382 2.094325 -0.048799 0.400066 1.417115 -0.005328 1.847704 0.000627 30 H -0.172430 10.570080 26.549981 0.123008 0.949532 0.71897473E+01 0.69546430E+02 1.670711 1.622457 -0.985994 2.408918 0.995616 3.665919 10.590837 0.461191 1.372979 -0.688334 0.018564 -0.022158 -0.011811 0.031227 -0.003627 -0.005175 0.001422 -0.007214 -0.011493 -0.008159 0.000074 0.008085 1.701368 1.446263 -0.106745 -0.084917 1.822700 0.339107 1.835142 0.000197 31 H 0.088044 13.349780 27.096300 0.085658 1.202978 0.97525893E+01 0.99840579E+02 1.816569 1.780418 -0.867763 2.436136 0.997697 3.694397 10.301929 0.490867 1.218864 -0.723107 -0.007916 0.019530 0.014805 0.025754 0.000070 -0.001404 0.003586 0.001064 -0.029807 -0.010897 0.005145 0.005752 1.821835 1.605536 -0.179710 -0.190573 2.071814 0.385604 1.788156 0.000657 32 H 0.511412 12.640776 25.727686 0.098945 1.061587 0.79780433E+01 0.78507671E+02 1.740315 1.662266 -0.883885 2.444151 0.996888 3.667044 10.381106 0.479241 1.298782 -0.704162 0.006672 -0.002586 -0.027960 0.028861 0.002010 0.001361 -0.001273 0.004094 0.012025 -0.005189 0.000706 0.004482 1.797022 1.494943 0.097938 -0.091199 1.370463 -0.095182 2.525660 0.000479 33 H 2.154568 11.413376 26.944231 0.103945 1.140916 0.92418502E+01 0.93922891E+02 1.798997 1.771132 -0.885121 2.445248 0.997003 3.659004 10.371886 0.473499 1.272841 -0.710938 0.008770 -0.022205 -0.017276 0.029469 0.001330 0.002269 0.002622 0.001233 -0.022695 -0.008461 0.002387 0.006074 1.797859 1.649801 -0.188184 -0.225568 2.104301 0.279767 1.639477 0.000189 34 H 5.577757 12.275444 0.076034 0.089068 1.316273 0.10625395E+02 0.11028796E+03 1.876124 1.816752 -0.946946 2.396245 0.997832 3.654640 10.009310 0.506577 1.164871 -0.736940 -0.000490 0.005826 0.023862 0.024568 0.001466 0.005830 0.002012 0.009800 0.024900 -0.009358 -0.002405 0.011763 1.911677 1.587081 0.077821 -0.217631 1.525097 -0.016878 2.622853 -0.000185 35 H 3.623206 13.232816 27.425781 0.093852 1.205690 0.97108372E+01 0.97819292E+02 1.720057 1.699124 -0.723527 2.504306 0.999261 3.436386 9.048164 0.545398 1.114872 -0.750652 0.020284 -0.015026 0.012172 0.028025 0.000251 0.002811 -0.007029 0.007687 0.009472 -0.009588 0.001526 0.008062 1.710033 1.919734 -0.023431 0.279883 1.455210 0.047491 1.755154 0.000477 36 H 2.437949 14.220512 27.025898 0.085518 1.144773 0.89900605E+01 0.90802405E+02 1.798372 1.739049 -0.885943 2.429017 0.996510 3.788718 10.732421 0.480705 1.261515 -0.712002 -0.021034 0.019871 -0.000211 0.028937 -0.007143 -0.005481 0.000360 -0.005356 -0.005387 -0.009393 -0.000265 0.009658 1.825209 1.562334 -0.197741 -0.178304 2.301268 0.335878 1.612025 0.000316 37 H 2.521941 13.180832 24.789932 0.092063 1.003349 0.79244837E+01 0.78155623E+02 1.691910 1.670473 -0.942886 2.408303 0.996121 3.813659 10.947757 0.470303 1.320502 -0.698501 -0.023383 -0.011381 -0.010147 0.027915 -0.002345 0.002928 0.004283 0.002655 -0.004510 -0.006909 0.003185 0.003723 1.696307 1.904477 0.103504 0.295262 1.391227 0.060469 1.793215 0.000376 38 H 3.721428 14.175748 25.161654 0.091524 1.029038 0.78643803E+01 0.77061600E+02 1.696553 1.644910 -0.793683 2.478750 0.997461 3.679585 10.372343 0.484486 1.290182 -0.705794 0.018692 0.024364 -0.001886 0.030767 0.005901 -0.002470 -0.001634 -0.002407 -0.025021 -0.008870 -0.001745 0.010615 1.717024 1.494904 0.315948 -0.132778 2.165647 -0.127310 1.490520 0.000471 39 H 3.897788 11.332512 25.448894 0.124434 1.217886 0.97625438E+01 0.10080933E+03 1.887046 1.824753 -1.185689 2.304444 0.995433 3.772824 10.859407 0.463759 1.279017 -0.708488 -0.018585 -0.020456 0.008061 0.028789 -0.002695 0.000039 -0.000836 -0.001950 0.009417 -0.004462 0.001060 0.003402 1.905987 1.768509 0.270050 -0.245828 2.245724 -0.143992 1.703728 0.000390 40 H 5.100869 12.353420 25.716422 0.112630 1.105348 0.86191195E+01 0.84655768E+02 1.654572 1.626146 -0.723951 2.514566 0.999584 3.318865 8.758099 0.542032 1.150503 -0.741393 0.016653 0.009954 0.013319 0.023533 0.002081 0.002645 0.001731 0.007574 -0.005660 -0.004162 -0.002202 0.006364 1.653560 1.933809 0.029838 0.244861 1.383385 0.099119 1.643484 0.000953 41 H 6.370957 13.229928 23.773328 0.133444 1.149584 0.87513103E+01 0.88294265E+02 1.839879 1.751460 -1.320557 2.256728 0.995366 3.673281 10.592907 0.461836 1.314494 -0.700757 0.015988 0.019901 0.021734 0.033526 0.002484 -0.003087 0.004876 0.011060 0.031324 -0.012573 0.000520 0.012053 1.863900 1.919829 0.343185 0.233674 1.886845 0.299581 1.785026 0.001018 42 H 6.996928 12.931020 21.582419 0.092097 1.046569 0.75831562E+01 0.73807993E+02 1.729884 1.629870 -0.920310 2.433021 0.997988 3.611805 10.226291 0.479033 1.313672 -0.700948 0.040119 0.023151 -0.009378 0.047259 0.013981 -0.003201 -0.000425 0.011870 0.007308 -0.016514 0.001850 0.014664 1.777664 2.180886 0.300437 -0.281659 1.567663 -0.124890 1.584443 0.000952 43 H 3.842177 10.721700 20.900929 0.079680 1.208413 0.90554151E+01 0.93031328E+02 1.938334 1.802338 -1.541455 2.107264 0.993018 4.357885 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-0.158264 1.595321 0.029486 1.382477 0.000607 49 H 6.295928 6.812792 21.036100 0.122881 0.933862 0.69115030E+01 0.66885680E+02 1.699560 1.631442 -1.504405 2.170633 0.990502 3.931813 11.751388 0.438272 1.444115 -0.672714 -0.019691 -0.025141 0.016254 0.035833 0.001195 -0.004949 -0.009841 0.003658 -0.028323 -0.015539 0.004327 0.011212 1.732895 1.670580 0.371335 -0.204637 1.964705 -0.265345 1.563398 0.000729 50 H 5.287244 8.730424 20.340529 0.088801 1.112750 0.84289811E+01 0.85040093E+02 1.858565 1.761073 -1.291954 2.255989 0.992813 3.984133 11.845776 0.439994 1.379784 -0.685868 -0.048398 -0.002145 0.008244 0.049142 0.004849 -0.011475 -0.007742 0.016213 -0.044910 -0.020600 -0.001130 0.021730 1.906159 2.548565 -0.249958 -0.105612 1.672955 0.022828 1.496958 0.000770 51 H -0.891246 6.396920 21.655638 0.103158 1.225309 0.99930079E+01 0.10315691E+03 1.845585 1.805571 -0.814397 2.443445 0.998784 3.824108 10.786582 0.484998 1.223388 -0.720824 0.010674 0.011196 0.025186 0.029557 0.000958 0.004318 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0.79619958E+01 0.79053250E+02 1.754220 1.700980 -1.213370 2.290132 0.992767 3.940005 11.554738 0.452690 1.362723 -0.689214 -0.024014 -0.013329 -0.012436 0.030149 -0.004815 0.005439 0.003489 0.006966 0.005886 -0.009756 0.001951 0.007805 1.794065 1.949748 0.033518 0.430102 1.526528 0.122294 1.905918 0.000141 58 H 1.202782 4.291568 18.338298 0.085055 1.086974 0.88446180E+01 0.89036628E+02 1.740966 1.730782 -0.845315 2.446965 0.997121 3.772444 10.694729 0.479049 1.270097 -0.710263 0.014824 0.019954 -0.004204 0.025211 0.002582 -0.005564 -0.001907 -0.010995 -0.017558 -0.010013 0.000319 0.009695 1.747306 1.798595 0.199674 -0.116843 1.850171 -0.143877 1.593151 0.000231 59 H 2.268669 2.613640 19.616797 0.082756 1.001164 0.80012394E+01 0.79495186E+02 1.716882 1.700493 -1.159989 2.307130 0.992027 3.998294 11.707676 0.454882 1.355263 -0.690555 0.021287 0.013024 0.014417 0.028820 0.001214 0.004785 0.007307 0.015119 0.008003 -0.012486 0.001415 0.011072 1.729883 1.948922 0.069612 0.380584 1.523971 0.087184 1.716755 0.000326 60 H 0.998219 1.657712 19.430936 0.095185 1.080348 0.87983153E+01 0.88950866E+02 1.772483 1.757808 -1.078994 2.352566 0.993945 3.831676 11.086816 0.460024 1.316966 -0.699929 -0.025183 -0.017801 0.005253 0.031284 0.003707 -0.008668 0.000055 -0.005272 -0.012889 -0.011617 0.002903 0.008714 1.778977 1.687710 0.199472 -0.156020 1.995455 -0.306147 1.653766 0.000237 61 H 2.621021 2.558768 17.248476 0.112622 1.125809 0.89495115E+01 0.89592633E+02 1.740034 1.709470 -0.707515 2.524297 0.999406 3.470370 9.541996 0.499664 1.224490 -0.722914 0.012491 0.020135 -0.007131 0.024745 0.003731 -0.006684 -0.001702 0.002549 -0.003338 -0.006696 -0.002167 0.008863 1.744527 1.733722 0.187759 -0.135399 1.883000 -0.279961 1.616858 0.000496 62 H 1.395275 1.536416 17.110488 0.128203 1.168372 0.91166068E+01 0.92470505E+02 1.841971 1.769089 -0.979269 2.410801 0.996731 3.599742 10.243112 0.469071 1.287352 -0.707884 -0.027749 -0.009871 -0.011314 0.031551 0.002605 0.002402 0.004795 0.000550 0.009502 -0.005110 -0.002299 0.007409 1.879696 2.128852 0.040515 0.490347 1.616857 0.085215 1.893379 0.000579 63 H 1.707498 13.615476 17.884909 0.142449 1.069362 0.78267911E+01 0.75732058E+02 1.682146 1.605015 -0.810628 2.510874 0.999649 3.186511 8.599274 0.512867 1.234257 -0.721850 -0.034387 -0.004228 -0.007670 0.035484 0.001819 0.005043 -0.000621 -0.002101 -0.050231 -0.017792 0.007145 0.010648 1.699132 2.215194 0.096699 0.173565 1.489926 0.003860 1.392276 0.001233 64 H 3.185437 11.902892 18.374907 0.095848 1.261021 0.93236894E+01 0.94919726E+02 1.902460 1.763583 -1.207356 2.291157 0.995624 3.748168 10.617816 0.480952 1.250936 -0.714361 -0.023192 -0.043060 -0.004428 0.049108 0.010430 0.007414 0.002914 0.013255 -0.038804 -0.014900 -0.005783 0.020684 1.962055 1.622386 0.234054 -0.012630 2.759740 -0.058228 1.504039 0.001043 65 H 6.145605 0.012996 18.749445 0.082234 1.167732 0.88008021E+01 0.89243804E+02 1.881750 1.771384 -1.154522 2.314573 0.994843 3.896348 11.399647 0.451769 1.337009 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1.709185 1.641660 -0.899689 2.464271 0.998801 3.290157 8.958416 0.507016 1.233185 -0.721402 -0.013599 -0.029359 -0.013165 0.034932 0.014084 -0.002000 0.001367 -0.015261 0.021634 -0.019840 0.007423 0.012417 1.714885 1.426817 0.160901 0.030373 2.065623 0.205754 1.652217 0.001031 69 H 7.237837 12.492044 14.429582 0.154347 1.043533 0.76170604E+01 0.74460489E+02 1.761228 1.663829 -1.105411 2.386544 0.996709 3.410713 9.780410 0.459734 1.362892 -0.692295 0.014853 0.031440 -0.020709 0.040471 0.003945 -0.004816 -0.002314 -0.016985 0.014919 -0.012872 0.003194 0.009678 1.790317 1.463926 0.268053 -0.264753 1.915694 -0.321516 1.991330 0.001659 70 H 6.938138 12.806836 16.662732 0.077920 1.269977 0.93743556E+01 0.96945277E+02 2.002018 1.831066 -1.498111 2.141224 0.991893 4.241485 12.690724 0.441594 1.341213 -0.692028 0.008209 0.042148 0.006924 0.043495 0.005747 -0.000348 0.004073 -0.014641 0.007440 -0.010767 0.000802 0.009965 2.091682 1.561543 0.267809 0.060793 2.677003 0.563220 2.036499 0.001010 71 H 5.731632 10.048796 12.537178 0.120518 1.125088 0.86877529E+01 0.86455403E+02 1.752178 1.692395 -0.725413 2.521651 0.999222 3.442982 9.483687 0.497845 1.236310 -0.720126 -0.020879 -0.012205 -0.010822 0.026496 0.003553 0.003097 0.002996 0.007778 -0.016629 -0.007177 -0.001954 0.009131 1.785581 2.093308 0.048937 0.399702 1.416639 0.005428 1.846794 0.000644 72 H 6.943307 11.089920 12.469592 0.122445 0.954296 0.72356868E+01 0.70097037E+02 1.675402 1.626851 -0.990221 2.406093 0.995569 3.675945 10.625233 0.460934 1.371662 -0.688552 0.018367 0.021932 -0.011603 0.030870 0.003424 -0.005106 -0.001332 -0.007210 -0.011246 -0.008050 0.000217 0.007833 1.706212 1.449887 0.107025 -0.085282 1.827938 -0.340513 1.840811 0.000701 73 H 7.203781 8.310220 13.015911 0.085752 1.202039 0.97436778E+01 0.99735650E+02 1.816471 1.780307 -0.868202 2.436263 0.997694 3.693034 10.300489 0.490547 1.219827 -0.722898 -0.007940 -0.019576 0.014864 0.025830 -0.000083 -0.001394 -0.003582 0.001077 -0.029787 -0.010889 0.005150 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1.165776 -0.108765 0.957211 0.000335 173 C 4.846639 12.170032 5.311123 0.090206 25.590699 0.33856430E+03 0.75028350E+04 7.615605 6.192475 0.269696 2.099187 0.999778 26.246511 74.078639 0.650734 0.424736 -1.055346 -0.034109 0.017629 0.023902 0.045227 -0.033101 -0.008417 -0.011362 0.021914 0.072602 -0.049674 0.022760 0.026914 8.437947 9.696974 2.248354 0.010023 10.399299 1.972570 5.217569 -0.001396 174 C 5.561092 13.306460 5.680029 -0.180739 32.066672 0.45751252E+03 0.10918091E+05 8.854366 7.214293 -0.001579 1.987335 0.997526 29.605352 86.364854 0.601654 0.426595 -1.055483 0.004767 -0.015068 -0.000841 0.015827 0.009020 0.008252 -0.010848 -0.008545 0.024984 -0.020072 0.004101 0.015972 9.852015 10.909628 2.273024 -0.304043 12.947717 2.155429 5.698701 0.002950 175 C 4.893836 14.338920 6.324911 0.184590 30.466899 0.41589281E+03 0.96719742E+04 8.772141 7.004960 -0.194257 1.962165 0.999340 25.974629 74.322369 0.595266 0.442447 -1.047960 0.018277 0.024099 0.003770 0.030480 0.017554 0.005288 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-0.001140 0.029724 9.337755 9.999692 3.787900 0.098936 10.255647 -0.127848 7.757926 -0.000747 184 C -0.245778 6.562980 3.894635 0.194243 28.733242 0.37059015E+03 0.83358048E+04 8.327229 6.519373 -0.041554 2.017374 0.999194 24.865005 68.948123 0.633145 0.430080 -1.060183 -0.021251 -0.021974 -0.002661 0.030684 0.019117 -0.012701 -0.004077 0.005606 0.050466 -0.028391 0.001587 0.026804 9.660378 11.559151 3.386776 1.178688 12.765281 1.062575 4.656703 -0.003521 185 C 9.739040 7.849584 3.965037 -0.189719 30.209246 0.41747953E+03 0.96927857E+04 8.335217 6.760719 0.344042 2.094361 0.999383 28.844967 81.766764 0.642556 0.410565 -1.070528 -0.002026 0.009806 -0.000770 0.010042 0.009165 0.000841 -0.009558 0.030257 0.014633 -0.023294 0.007669 0.015625 9.197829 10.065604 2.171463 1.238830 12.563347 1.111516 4.964537 0.002917 186 C 0.186350 8.864716 4.274806 0.090087 26.033451 0.34222150E+03 0.76196165E+04 7.778500 6.283655 0.059159 2.034097 0.999183 26.431622 75.270430 0.635816 0.432662 -1.048364 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8.383301 6.395414 0.001746 2.010467 0.999508 26.763248 76.825112 0.629314 0.432947 -1.047176 0.003815 -0.055987 -0.012196 0.057426 0.010656 0.000261 0.013406 0.036194 -0.130927 -0.047244 0.004249 0.042995 9.668180 5.112501 -1.303703 -1.658955 9.682794 -1.042348 14.209244 -0.000705 190 C 2.584558 12.038628 1.171488 -0.213072 33.477566 0.44542396E+03 0.10517317E+05 8.973019 6.996639 0.240881 2.051017 0.999316 29.689396 85.053616 0.629416 0.412132 -1.068811 -0.011083 0.005398 0.010618 0.016270 -0.006962 0.000041 -0.022537 -0.004051 -0.002024 -0.022829 -0.001623 0.024452 10.295952 5.596868 -1.239175 -2.448198 8.941973 -0.239027 16.349014 0.004328 191 C 3.140755 11.111580 0.312585 0.192387 31.614682 0.38734731E+03 0.87936786E+04 8.860151 6.641993 -0.078640 2.001308 0.999152 25.078089 69.449865 0.631697 0.427098 -1.063951 0.013591 0.008183 -0.031344 0.035130 0.018244 -0.008722 -0.009395 0.014698 0.014423 -0.022434 -0.002605 0.025040 10.784229 5.492814 -0.744216 -2.677015 8.734717 -1.964614 18.125158 -0.002815 192 C 3.540830 9.858188 0.884248 -0.178053 33.519718 0.43480976E+03 0.10204889E+05 9.002542 6.919577 0.289902 2.079868 0.999056 28.987471 82.790014 0.631984 0.412944 -1.068295 -0.000215 -0.014516 0.000964 0.014550 0.009847 -0.007009 0.009902 0.005952 -0.029282 -0.019907 0.004735 0.015172 10.382786 5.236538 -1.152943 -1.855314 9.745104 -2.316911 16.166718 0.003523 193 C 3.363154 9.693572 2.219069 0.077681 29.308864 0.34976261E+03 0.78435547E+04 8.442464 6.339699 0.007204 2.006661 0.999727 26.970026 77.513883 0.633828 0.430919 -1.047619 -0.038528 0.045145 -0.002431 0.059400 0.009177 0.008446 0.016561 0.016110 -0.167368 -0.059690 0.017318 0.042372 9.832461 5.106789 -1.313957 -2.016922 9.520917 -1.166154 14.869677 -0.000717 194 C -0.496837 11.388828 26.997737 -0.250678 30.648818 0.45265948E+03 0.10785100E+05 8.611262 7.075257 -0.156295 1.938324 0.997765 30.073529 87.969074 0.619883 0.414710 -1.061824 0.058291 0.056793 0.027273 0.085832 -0.001547 -0.012293 -0.013197 0.001353 -0.030657 -0.022654 0.006681 0.015973 9.959503 8.250820 1.892260 -1.118075 7.661251 -1.097386 13.966440 0.000773 195 C 0.454215 12.515148 26.710497 -0.153497 24.942451 0.40808076E+03 0.94897867E+04 7.488610 6.724566 0.047512 2.008529 0.999284 28.961042 84.143661 0.633844 0.415541 -1.059549 0.021805 -0.080828 0.040762 0.093114 0.028777 -0.009968 -0.001537 0.030386 -0.105296 -0.036774 -0.014329 0.051103 7.903857 9.068927 1.811112 -0.931358 6.892413 -0.554449 7.750230 0.000614 196 C 1.832800 12.298548 27.248368 -0.177656 24.732205 0.40186106E+03 0.93188659E+04 7.441282 6.672398 -0.086242 1.966111 0.998746 29.181371 84.947925 0.635770 0.415450 -1.058523 -0.016322 0.064961 -0.061492 0.090927 0.018322 0.007749 0.005075 0.051869 -0.030919 -0.027002 -0.011537 0.038540 7.840121 9.454436 1.796705 -1.614815 6.764427 -0.538857 7.301499 0.000144 197 C 2.827586 13.329564 26.845669 -0.171800 26.735099 0.41707531E+03 0.97237429E+04 7.795828 6.747915 -0.013092 1.983084 0.999369 29.099773 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0.188277 28.851679 0.38172091E+03 0.86722909E+04 8.397449 6.673233 0.029857 2.042490 0.999448 25.098280 70.535432 0.616255 0.437480 -1.052949 -0.017074 0.009434 0.030039 0.035817 -0.018807 -0.010307 0.003809 -0.012002 -0.003066 -0.021257 -0.002500 0.023757 9.515598 9.167637 1.411693 -3.287786 6.405065 1.479169 12.974093 -0.002068 201 C 5.843812 12.679764 23.207296 -0.191078 30.621756 0.44417031E+03 0.10516151E+05 8.500251 7.047002 0.192473 2.044862 0.998759 29.510031 85.603107 0.617033 0.419267 -1.060610 0.008283 0.005647 -0.014419 0.017561 -0.019681 0.006586 0.007898 -0.024603 -0.009574 -0.025741 0.000416 0.025325 9.175824 9.875533 1.986442 -2.382858 6.788665 0.953396 10.863276 0.004834 202 C 6.210910 12.499264 21.892188 0.085736 25.196022 0.34848117E+03 0.77874636E+04 7.596686 6.341610 0.313202 2.120080 0.999319 26.265156 74.721252 0.633342 0.432764 -1.049213 -0.032815 -0.034564 -0.003287 0.047774 -0.003827 0.013880 -0.012925 -0.003424 -0.114731 -0.043660 0.015154 0.028506 8.156460 8.250858 1.532041 -1.040163 6.120430 1.458508 10.098092 0.001266 203 C 4.390490 11.211216 21.503569 0.074251 26.947038 0.37160001E+03 0.85008194E+04 8.129160 6.678117 -0.258073 1.925629 0.998174 27.648194 81.517169 0.594918 0.450053 -1.031374 0.043358 0.026451 0.015008 0.052961 -0.006141 0.011351 -0.013485 -0.016597 -0.115749 -0.043091 0.009665 0.033426 8.831098 8.706417 1.387301 -1.796359 6.504026 1.342109 11.282852 0.000404 204 C 3.970246 11.320960 22.810229 -0.181606 30.957797 0.45448608E+03 0.10814240E+05 8.592454 7.148814 0.137923 2.037663 0.997386 29.205574 84.724554 0.610453 0.421676 -1.059884 -0.005644 -0.008625 -0.006292 0.012076 -0.014361 -0.003879 -0.011622 -0.003437 -0.027954 -0.020650 0.000096 0.020553 9.289319 8.611463 1.520491 -1.862957 7.014095 1.414300 12.242398 0.004737 205 C -2.269098 9.489968 19.391511 0.089887 25.594695 0.33864628E+03 0.75050835E+04 7.616107 6.193076 0.270221 2.099283 0.999779 26.250262 74.090637 0.650727 0.424715 -1.055361 -0.033958 -0.017533 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8.140047 0.000725 211 C -0.785208 5.406336 19.659038 -0.168876 29.718080 0.44021024E+03 0.10460728E+05 8.574497 7.041051 -0.173046 1.931940 0.998639 29.910088 88.617464 0.610321 0.422324 -1.052446 0.006026 -0.035870 0.090039 0.097108 -0.011309 -0.024710 0.031717 -0.015720 -0.058793 -0.044036 -0.003278 0.047314 10.146339 10.789313 -4.820291 -1.175099 12.253234 1.753979 7.396470 0.000349 212 C -0.004516 4.170272 20.016680 -0.172362 28.139016 0.43226648E+03 0.10190637E+05 8.178176 6.926573 -0.024497 1.987466 0.998236 29.246559 85.355759 0.624223 0.416214 -1.059881 -0.011415 0.032335 -0.083949 0.090682 -0.023764 -0.015444 0.024248 -0.012923 -0.076187 -0.036720 -0.011730 0.048450 9.402007 10.179509 -3.991725 -0.811532 10.757388 1.090016 7.269123 0.000562 213 C 0.653839 3.585452 18.763526 -0.172689 28.546178 0.44599015E+03 0.10628025E+05 8.360119 7.110988 -0.250639 1.912783 0.997460 29.830598 88.379843 0.604523 0.425173 -1.051141 0.004424 -0.037307 0.082279 0.090450 -0.027818 -0.021941 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24.867371 68.950672 0.633246 0.430003 -1.060252 -0.021318 0.022059 -0.002180 0.030754 -0.019106 -0.012634 0.004021 0.005550 0.050299 -0.028350 0.001663 0.026687 9.660402 11.558379 -3.387145 1.178586 12.766095 -1.062763 4.656731 -0.002050 217 C 2.623303 13.810416 18.045426 -0.189735 30.198514 0.41731078E+03 0.96873751E+04 8.331817 6.758429 0.344006 2.094372 0.999383 28.839732 81.731473 0.642830 0.410453 -1.070658 -0.002141 -0.009859 -0.000175 0.010090 -0.009088 0.000868 0.009564 0.030104 0.014767 -0.023223 0.007730 0.015493 9.193910 10.059249 -2.169964 1.237696 12.559759 -1.111103 4.962723 0.005763 218 C 3.509613 12.795284 18.355194 0.090349 26.020053 0.34202395E+03 0.76140246E+04 7.776281 6.282350 0.056459 2.033493 0.999170 26.419755 75.227695 0.635813 0.432732 -1.048335 0.040341 0.031949 -0.004736 0.051678 0.028505 -0.014421 0.015311 0.003890 0.087663 -0.048849 0.013961 0.034888 8.594511 9.842016 -1.985472 1.028323 11.245281 -0.860372 4.696236 0.000844 219 C 5.231884 14.278272 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9.663251 5.110769 1.303448 -1.658702 9.677257 1.040587 14.201727 0.000539 222 C 5.907822 9.621372 15.251877 -0.212959 33.450895 0.44500358E+03 0.10504287E+05 8.966956 6.992309 0.242835 2.051816 0.999317 29.673502 84.979014 0.629787 0.412011 -1.068954 -0.011051 -0.005428 0.010742 0.016339 0.006875 0.000049 0.022405 -0.003744 -0.002497 -0.022775 -0.001429 0.024204 10.289296 5.593441 1.237986 -2.446672 8.935086 0.238951 16.339360 0.005221 223 C 6.464018 10.548420 14.392973 0.192230 31.616086 0.38732610E+03 0.87925232E+04 8.858416 6.640227 -0.078077 2.001437 0.999153 25.077645 69.431697 0.632046 0.426894 -1.064144 0.013618 -0.008302 -0.031317 0.035144 -0.018299 -0.008644 0.009595 0.014651 0.015041 -0.022623 -0.002482 0.025106 10.783500 5.491601 0.743462 -2.676615 8.732629 1.966151 18.126270 -0.002110 224 C 6.864093 11.801812 14.964637 -0.178314 33.521635 0.43479735E+03 0.10203908E+05 9.000281 6.917774 0.290221 2.079704 0.999065 28.995273 82.793160 0.632338 0.412740 -1.068492 -0.000280 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7.490115 6.725430 0.046344 2.008164 0.999281 28.964580 84.160107 0.633766 0.415566 -1.059519 0.021704 0.080558 0.040992 0.092957 -0.028903 -0.009866 0.001753 0.030811 -0.104583 -0.036476 -0.014727 0.051203 7.905729 9.069880 -1.812240 -0.932525 6.893801 0.556272 7.753508 0.000397 228 C -1.490463 9.361452 13.167979 -0.177610 24.723637 0.40165854E+03 0.93120706E+04 7.436793 6.668718 -0.086060 1.966179 0.998751 29.170317 84.878629 0.636294 0.415202 -1.058787 -0.016269 -0.065117 -0.061170 0.090811 -0.018054 0.007866 -0.004881 0.052112 -0.031301 -0.026836 -0.011723 0.038559 7.834988 9.447794 -1.794436 -1.612811 6.760174 0.539155 7.296997 0.001226 229 C -0.495677 8.330436 12.765280 -0.171853 26.729432 0.41694374E+03 0.97191297E+04 7.793604 6.746177 -0.012324 1.983534 0.999365 29.085193 83.786611 0.641929 0.409326 -1.066720 -0.037954 0.075564 -0.064415 0.106300 0.012988 -0.018036 0.015465 0.031663 0.018372 -0.034698 0.006911 0.027786 8.508819 8.406480 -1.293274 -2.747754 7.582915 -0.209952 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-0.052157 0.016202 0.035955 9.070113 9.974108 -1.742020 0.668613 12.499157 -1.069759 4.737073 0.001232 252 C 2.225890 13.541832 9.935122 -0.179444 32.466816 0.45814844E+03 0.10943338E+05 8.944671 7.215098 -0.004318 1.980995 0.998101 29.794110 87.118566 0.601801 0.426098 -1.055186 -0.012346 0.003422 0.011874 0.017468 -0.005369 -0.008846 0.003669 -0.030741 0.055989 -0.027075 0.005276 0.021799 9.974489 12.379013 -1.951681 0.963000 12.561730 -1.194762 4.982723 0.005622 253 C 0.848809 4.528384 11.548735 0.095875 28.904835 0.35392709E+03 0.79544866E+04 8.379759 6.392990 -0.001077 2.009930 0.999498 26.745521 76.764913 0.629335 0.433038 -1.047121 -0.003628 -0.056115 0.012118 0.057523 -0.010858 0.000354 -0.013247 0.036659 -0.130892 -0.047168 0.003871 0.043297 9.664852 5.111072 1.302170 -1.659194 9.673761 1.042223 14.209722 0.000344 254 C 0.738705 4.818628 12.908900 -0.212992 33.456589 0.44507453E+03 0.10506546E+05 8.968623 6.993259 0.242061 2.051577 0.999315 29.675384 84.991152 0.629682 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4.100960 19.430936 -0.181456 30.954532 0.45441986E+03 0.10812242E+05 8.592060 7.148464 0.137855 2.037699 0.997383 29.202038 84.711906 0.610447 0.421696 -1.059874 0.005646 -0.008699 0.006245 0.012106 0.014411 -0.003824 0.011646 -0.003643 -0.027950 -0.020647 -0.000001 0.020649 9.289053 8.611102 -1.520592 -1.862817 7.013726 -1.414193 12.242330 -0.004203 269 C 1.799888 2.269968 22.849654 0.089843 25.603034 0.33878084E+03 0.75088689E+04 7.617900 6.194421 0.269940 2.099079 0.999779 26.256189 74.113185 0.650634 0.424731 -1.055343 0.033928 -0.017530 -0.024326 0.045278 -0.033186 -0.008388 -0.011292 0.022290 0.072138 -0.049713 0.022972 0.026740 8.440566 9.701047 2.249591 0.010415 10.401447 1.973155 5.219203 0.001127 270 C 1.085435 1.133540 22.480748 -0.180613 32.057018 0.45738524E+03 0.10914420E+05 8.853600 7.214135 -0.002800 1.987132 0.997513 29.597240 86.341920 0.601547 0.426695 -1.055409 -0.004902 0.015311 0.000262 0.016079 0.008967 0.008469 -0.010952 -0.008692 0.025061 -0.020234 0.004095 0.016139 9.851009 10.909015 2.272725 -0.303621 12.945406 2.155219 5.698606 -0.002806 271 C 1.752691 0.101080 21.835866 0.184585 30.456099 0.41576669E+03 0.96682471E+04 8.770050 7.004050 -0.193104 1.962608 0.999341 25.969220 74.302314 0.595289 0.442466 -1.047955 -0.018467 -0.023958 -0.004124 0.030529 0.017498 0.005283 -0.020670 -0.001224 0.005025 -0.029803 0.005020 0.024783 10.174539 11.596743 3.689446 -0.484753 13.422178 1.702862 5.504698 0.002692 272 C 3.160791 0.271472 21.627477 -0.202823 33.265851 0.50532100E+03 0.12372226E+05 9.068319 7.570276 -0.120570 1.936888 0.997608 30.805250 91.261811 0.588218 0.425292 -1.055450 0.004981 -0.000473 -0.000708 0.005053 -0.012512 -0.001643 0.001568 -0.005799 0.023387 -0.016745 0.006051 0.010694 10.036770 11.404159 1.817402 -0.693854 12.504085 2.236098 6.202066 -0.003658 273 C 3.747040 1.420896 22.041440 0.076334 27.083097 0.36929972E+03 0.84227630E+04 8.094316 6.603645 -0.085721 1.978395 0.999107 27.522181 80.637163 0.606472 0.442812 -1.037081 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0.43231978E+03 0.10192182E+05 8.178909 6.927008 -0.024453 1.987467 0.998235 29.247943 85.360306 0.624204 0.416215 -1.059883 0.011373 0.032373 0.083939 0.090681 0.023766 -0.015503 -0.024184 -0.012885 -0.076087 -0.036670 -0.011755 0.048426 9.403188 10.180267 3.992849 -0.811984 10.759530 -1.090528 7.269767 0.000527 277 C -1.123048 10.805452 23.477640 -0.172714 28.549012 0.44601947E+03 0.10629048E+05 8.361001 7.111403 -0.251126 1.912590 0.997460 29.833530 88.393956 0.604474 0.425195 -1.051112 -0.004487 -0.037206 -0.082237 0.090373 0.027932 -0.021914 -0.017516 -0.025359 -0.064695 -0.035757 -0.015556 0.051313 9.552852 10.130003 4.078631 -0.681008 10.753978 -1.367485 7.774574 0.000531 278 C -2.003560 9.588160 23.241089 -0.160695 27.203599 0.44618488E+03 0.10644857E+05 8.080478 7.116309 -0.221877 1.916608 0.997849 30.017309 89.285887 0.603191 0.425624 -1.049773 0.021545 0.032289 0.090057 0.098067 0.016051 -0.024316 -0.040067 0.015244 0.012169 -0.043743 -0.011138 0.054881 8.976698 9.315800 3.498254 -0.427767 10.186857 -0.601373 7.427436 0.000617 279 C -2.596238 9.053880 24.533669 -0.247998 29.056432 0.44584175E+03 0.10587003E+05 8.303700 7.017014 -0.148245 1.941145 0.997528 30.099305 88.020604 0.622814 0.414148 -1.061726 0.013540 0.001379 -0.080009 0.081158 0.009818 -0.018564 -0.012868 0.002968 -0.052493 -0.028417 -0.001049 0.029467 9.341529 10.004063 3.790354 0.099543 10.260190 -0.127767 7.760334 0.000594 280 C 6.892305 7.877020 24.266142 0.194321 28.745098 0.37074220E+03 0.83404549E+04 8.330683 6.521491 -0.042984 2.016867 0.999195 24.871274 68.980716 0.632900 0.430183 -1.060072 0.021265 0.022071 0.002233 0.030730 0.019096 -0.012613 -0.004033 0.005484 0.050375 -0.028345 0.001665 0.026680 9.665055 11.564905 3.389434 1.179618 12.771822 1.063519 4.658437 0.002920 281 C -3.092513 6.590416 24.195740 -0.189727 30.216986 0.41761926E+03 0.96971088E+04 8.337210 6.762211 0.343305 2.094088 0.999381 28.850320 81.793867 0.642416 0.410609 -1.070470 0.002138 -0.009904 0.000241 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1.978683 0.998058 29.827870 87.324821 0.600374 0.426761 -1.054510 -0.012633 -0.003365 0.011638 0.017503 0.005591 -0.008531 -0.003792 -0.030219 0.053560 -0.026412 0.005296 0.021116 9.998830 12.417166 1.954014 0.963963 12.587887 1.197263 4.991437 -0.003737 285 C 4.172072 2.691616 25.629123 0.095887 28.917337 0.35411015E+03 0.79597432E+04 8.382212 6.394639 -0.000771 2.009860 0.999501 26.754650 76.800201 0.629246 0.433037 -1.047107 -0.003670 0.056018 0.012182 0.057445 0.010829 0.000303 0.013237 0.036563 -0.130990 -0.047191 0.003938 0.043253 9.666845 5.112474 -1.303952 -1.659523 9.681405 -1.041241 14.206655 0.000608 286 C 4.061969 2.401372 26.989289 -0.212963 33.472583 0.44535977E+03 0.10515218E+05 8.971493 6.995641 0.242036 2.051390 0.999317 29.687235 85.039658 0.629540 0.412074 -1.068870 0.011136 -0.005493 -0.010733 0.016412 -0.006949 -0.000064 -0.022416 -0.003760 -0.002491 -0.022838 -0.001373 0.024211 10.294066 5.596104 -1.238911 -2.448189 8.940355 -0.238876 16.345739 -0.003264 287 C 3.505772 3.328420 27.848192 0.192582 31.615189 0.38733935E+03 0.87934104E+04 8.860015 6.641705 -0.078488 2.001339 0.999152 25.078123 69.448517 0.631745 0.427070 -1.063973 -0.013713 -0.008129 0.031366 0.035184 0.018202 -0.008765 -0.009381 0.014673 0.014608 -0.022413 -0.002614 0.025027 10.784311 5.492630 -0.744041 -2.677009 8.734779 -1.965773 18.125522 0.002598 288 C 3.105697 4.581812 27.276529 -0.178005 33.534146 0.43498525E+03 0.10210165E+05 9.005094 6.920860 0.289699 2.079685 0.999055 28.995651 82.821467 0.631933 0.412930 -1.068291 0.000123 0.014309 -0.000884 0.014337 0.009889 -0.007092 0.010010 0.006113 -0.028724 -0.019998 0.004857 0.015141 10.386351 5.237876 -1.152940 -1.856590 9.747016 -2.318164 16.174161 -0.004087 289 C 3.283373 4.746428 25.941708 0.077301 29.337290 0.35012418E+03 0.78539440E+04 8.447796 6.342785 0.006951 2.006250 0.999729 26.989899 77.590416 0.633682 0.430893 -1.047601 0.038422 -0.045213 0.002375 0.059381 0.009144 0.008487 0.016451 0.016045 -0.167221 -0.059607 0.017308 0.042299 9.839364 5.109805 -1.314729 -2.018807 9.526997 -1.167637 14.881290 -0.000062 290 C 7.143364 3.051172 1.163040 -0.250792 30.656698 0.45278973E+03 0.10789146E+05 8.613247 7.076685 -0.156965 1.938049 0.997758 30.079271 87.994150 0.619757 0.414758 -1.061777 -0.058359 -0.056726 -0.027385 0.085869 -0.001509 -0.012279 -0.013171 0.001478 -0.030934 -0.022664 0.006688 0.015976 9.962062 8.252629 1.893131 -1.118810 7.663128 -1.098878 13.970430 -0.000501 291 C 6.192312 1.924852 1.450280 -0.153458 24.948335 0.40819068E+03 0.94932680E+04 7.490061 6.725600 0.046882 2.008172 0.999287 28.969868 84.181693 0.633758 0.415557 -1.059507 -0.021893 0.080962 -0.040864 0.093296 0.028780 -0.010058 -0.001406 0.030299 -0.104818 -0.036683 -0.014328 0.051011 7.905520 9.070122 1.811410 -0.932677 6.894193 -0.554391 7.752244 -0.000320 292 C 4.813727 2.141452 0.912409 -0.177667 24.728615 0.40180499E+03 0.93170036E+04 7.440347 6.671933 -0.086087 1.966270 0.998740 29.174944 84.919599 0.635808 0.415451 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0.676486 2.256562 0.998546 27.313837 70.658177 0.732242 0.360961 -1.136619 0.027677 -0.006542 0.008737 0.029752 -0.126901 0.046371 -0.042710 -0.091351 0.279678 -0.182168 0.029490 0.152679 7.990157 6.303539 -1.874709 1.530586 8.223145 -2.657710 9.443788 0.029274 334 O 4.199653 5.036672 3.379293 -0.499955 33.523572 0.49285278E+03 0.11536947E+05 8.154159 6.858182 1.019693 2.393614 0.998133 26.371295 67.326244 0.731140 0.357876 -1.145436 0.020895 0.021818 -0.029747 0.042397 0.042564 -0.112266 -0.028727 -0.124096 -0.107693 -0.152856 0.026096 0.126760 8.802379 8.240954 2.739097 -2.386292 10.916249 -2.864876 7.249935 0.017194 335 O 3.164779 5.033784 9.521159 -0.546451 35.796037 0.52036926E+03 0.12394470E+05 8.602623 7.113522 0.689074 2.265750 0.997001 27.558010 71.852567 0.705181 0.364661 -1.135763 0.044452 0.003701 -0.018590 0.048325 0.019894 -0.032948 -0.110490 0.136185 -0.146625 -0.157170 0.038702 0.118469 9.482375 12.755647 3.320246 -2.988584 8.428050 -1.197673 7.263430 -0.002208 336 O 4.643228 4.984688 8.023005 -0.531206 28.978459 0.43660167E+03 0.98992951E+04 7.266596 6.332082 1.119967 2.408207 0.999684 26.427857 66.055841 0.784419 0.344381 -1.158353 -0.017362 0.005599 0.039371 0.043392 -0.090030 -0.008245 0.064961 0.011026 0.267851 -0.142786 0.015612 0.127174 7.708986 7.590048 -0.852067 -2.033062 7.238556 2.828011 8.298352 -0.004107 337 O 4.724929 6.506664 9.470469 -0.529087 29.981489 0.42253145E+03 0.95303832E+04 7.514182 6.257490 0.913340 2.338131 0.998960 26.725388 67.274443 0.781416 0.347514 -1.152308 -0.001394 -0.036043 -0.024359 0.043524 0.039224 0.110533 0.014297 -0.128098 -0.293723 -0.174935 0.039505 0.135431 8.314363 8.486394 3.273494 1.210095 10.906559 2.100295 5.550136 -0.002415 338 O 7.850360 13.534612 10.943278 -0.528643 31.070083 0.47365125E+03 0.11005250E+05 7.763795 6.719303 0.805182 2.295403 0.999274 27.027410 69.306817 0.737469 0.357455 -1.142922 0.018502 -0.040608 0.025890 0.051591 -0.020876 0.052741 -0.054988 0.186157 -0.193581 -0.120161 -0.024764 0.144925 8.243529 12.486278 -0.994012 2.166709 6.240958 -0.541459 6.003352 -0.130443 339 O -0.937117 13.693452 12.283731 -0.496297 28.921686 0.44464839E+03 0.10204966E+05 7.481878 6.575593 0.674947 2.264830 0.998509 26.680364 68.775833 0.731858 0.364657 -1.133278 -0.024154 -0.006924 -0.007411 0.026197 0.095909 0.046531 0.048153 -0.065961 0.222743 -0.139056 0.003181 0.135876 7.856743 6.202693 1.836574 1.499069 8.082182 2.600345 9.285355 -0.152412 340 O -0.876390 12.256672 10.701095 -0.490512 32.815333 0.48060475E+03 0.11183375E+05 8.067323 6.795506 1.015476 2.397664 0.998088 26.007797 66.272070 0.730524 0.360319 -1.143112 -0.020454 0.020035 0.027582 0.039756 -0.041668 -0.095472 0.033501 -0.106222 -0.098689 -0.130485 0.011986 0.118499 8.703013 8.148206 -2.695019 -2.353269 10.787647 2.819472 7.173186 -0.095066 341 O 6.488042 2.186216 23.601547 -0.546234 35.789847 0.52027094E+03 0.12391499E+05 8.601575 7.112791 0.689349 2.265813 0.997003 27.555818 71.844205 0.705229 0.364655 -1.135771 0.044484 -0.003735 -0.018660 0.048383 -0.019852 -0.032947 0.110190 0.135876 -0.146400 -0.156778 0.038533 0.118245 9.481371 12.753556 -3.319954 -2.987937 8.429101 1.197912 7.261456 0.000726 342 O -2.472508 2.235312 22.103394 -0.530956 28.957126 0.43621361E+03 0.98883151E+04 7.263418 6.329628 1.119870 2.408382 0.999684 26.416050 66.019419 0.784503 0.344420 -1.158318 -0.017344 -0.005534 0.039420 0.043420 0.089577 -0.008397 -0.064942 0.010934 0.266856 -0.142157 0.015224 0.126933 7.705409 7.586831 0.851822 -2.032009 7.235845 -2.826080 8.293550 -0.001024 343 O -2.390808 0.713336 23.550858 -0.528502 29.950335 0.42198156E+03 0.95147446E+04 7.508740 6.253062 0.913705 2.338403 0.998962 26.713002 67.228667 0.781770 0.347475 -1.152357 -0.001464 0.035871 -0.024399 0.043407 -0.039190 0.110167 -0.014373 -0.127912 -0.293083 -0.174447 0.039226 0.135222 8.308699 8.480087 -3.271124 1.208867 10.900508 -2.098523 5.545504 0.000992 344 O 0.734623 8.125388 25.023666 -0.537121 31.850190 0.48805075E+03 0.11418063E+05 7.845453 6.780786 0.813696 2.291309 0.999289 27.556492 70.765544 0.741058 0.353286 -1.146979 0.020388 0.041024 0.028496 0.053950 0.017910 0.050080 0.085902 0.207105 -0.235562 -0.159710 -0.000299 0.160009 8.335134 12.645064 1.008061 2.201149 6.298892 0.546081 6.061446 0.011267 345 O 2.386146 7.966548 26.364119 -0.506192 29.816158 0.46163399E+03 0.10687977E+05 7.581976 6.655305 0.684043 2.259050 0.998543 27.339089 70.640909 0.735257 0.359807 -1.137778 -0.027894 0.006255 -0.008462 0.029813 -0.132197 0.046691 -0.041644 -0.095489 0.290934 -0.189789 0.033998 0.155791 7.965309 6.284156 -1.868438 1.525679 8.197438 -2.648447 9.414334 0.012214 346 O 2.446874 9.403328 24.781484 -0.497422 33.485356 0.49214482E+03 0.11514783E+05 8.141630 6.848104 1.020626 2.394444 0.998110 26.372006 67.283991 0.732595 0.357338 -1.146011 -0.020797 -0.021645 0.029388 0.042008 0.042665 -0.115608 -0.027720 -0.128032 -0.108816 -0.157371 0.029043 0.128328 8.788450 8.227781 2.734203 -2.382097 10.899183 -2.859175 7.238385 0.008146 347 O 3.481748 9.406216 18.639618 -0.546089 35.803316 0.52048997E+03 0.12398229E+05 8.604436 7.114827 0.689055 2.265719 0.997002 27.558351 71.859132 0.705036 0.364710 -1.135709 -0.044448 -0.003710 0.018787 0.048398 0.019812 -0.033028 -0.110241 0.135863 -0.146750 -0.156865 0.038548 0.118317 9.484711 12.758328 3.321592 -2.988968 8.432007 -1.198227 7.263799 0.001997 348 O 2.003299 9.455312 20.137772 -0.531194 28.966948 0.43638169E+03 0.98931520E+04 7.265331 6.331040 1.119282 2.408137 0.999684 26.419090 66.032061 0.784374 0.344441 -1.158292 0.017343 -0.005475 -0.039521 0.043505 -0.089614 -0.008351 0.064967 0.010939 0.266463 -0.142152 0.015287 0.126865 7.707611 7.588716 -0.852125 -2.032653 7.237988 2.827393 8.296128 0.003612 349 O 1.921598 7.933336 18.690308 -0.528503 29.985736 0.42258133E+03 0.95319730E+04 7.515891 6.258614 0.912280 2.337865 0.998957 26.722138 67.272131 0.781189 0.347598 -1.152216 0.001441 0.035857 0.024575 0.043494 0.039215 0.110169 0.014398 -0.127905 -0.293827 -0.174572 0.039222 0.135350 8.316786 8.488756 3.274664 1.210102 10.911070 2.100764 5.550531 0.003138 350 O -1.203833 0.905388 17.217499 -0.540105 31.918715 0.48937297E+03 0.11458372E+05 7.863251 6.795592 0.807033 2.288526 0.999294 27.565692 70.851057 0.739226 0.353872 -1.146341 -0.020622 0.041202 -0.028171 0.054005 -0.018037 0.050603 -0.082453 0.205095 -0.231492 -0.155480 -0.003104 0.158584 8.354296 12.675372 -1.010445 2.206927 6.313143 -0.547222 6.074373 -0.006078 351 O 7.583644 0.746548 15.877046 -0.510026 29.839829 0.46211392E+03 0.10702676E+05 7.590121 6.662237 0.679723 2.256912 0.998586 27.336348 70.663090 0.734244 0.360182 -1.137396 0.027522 0.006520 0.009168 0.029733 0.128510 0.046724 0.042368 -0.092521 0.283547 -0.184565 0.030763 0.153802 7.973920 6.291639 1.870838 1.528700 8.206346 2.651329 9.423776 -0.005784 352 O 7.522917 2.183328 17.459682 -0.499782 33.525545 0.49290336E+03 0.11538119E+05 8.152809 6.857252 1.019901 2.393705 0.998128 26.377058 67.335039 0.731414 0.357742 -1.145574 0.020942 -0.021859 -0.029383 0.042186 -0.042545 -0.113158 0.028459 -0.125322 -0.107796 -0.154090 0.026929 0.127161 8.800593 8.240033 -2.738718 -2.385445 10.914245 2.863054 7.247501 -0.004945 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.582783 The total net atomic charge of the unit cell is -0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 71105 The rms potential error without charges in kcal/mol is= 5.72228 The rms potential error with partial charges in kcal/mol is= 0.88370 The RRMSE value at monopole order= 0.15443 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.89220 The RRMSE value at monopole order with cloud penetration is= 0.15592 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.69155 The RRMSE value at dipole order= 0.12085 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.69146 The RRMSE value at dipole order with cloud penetration= 0.12084 ****************************************************** 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.