210 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.864200 0.000000 0.000000 }, { -3.288033 23.833059 0.000000 }, { 3.288033 11.916522 20.640039 }] Cu 7.177012 7.104274 10.635193 0.784741 Cu 0.600897 17.574733 9.169957 0.786535 Cu 3.888974 11.070575 0.834890 0.785664 Cu 2.687188 28.645307 10.004846 0.784781 Cu 9.263303 18.174848 11.470082 0.786533 Cu 5.975226 24.679006 19.805149 0.785645 H 6.264768 26.347443 9.110513 0.111173 H 8.390503 25.485878 8.749313 0.112754 H 3.195330 5.395802 8.309680 0.114810 H 10.959442 6.232342 8.850449 0.116931 H 0.747723 25.782600 8.000079 0.097759 H 1.274474 27.183984 7.591406 0.121262 H 1.065346 26.633440 10.464500 0.226427 H 3.134858 25.736126 8.708032 0.119423 H 3.289722 25.864824 10.243651 0.126980 H 1.200480 24.577838 11.428390 0.113892 H 0.394571 22.361363 11.696710 0.121206 H 1.938326 21.492650 8.061999 0.109882 H 2.699846 23.673375 7.810191 0.118032 H 2.976679 18.549265 13.907258 0.111652 H 5.102412 18.667238 14.833996 0.113270 H 6.483404 16.415015 11.812294 0.111876 H 4.383318 16.465065 10.817444 0.116229 H 7.323828 17.870022 14.951644 0.098315 H 7.850578 16.815410 13.942346 0.119527 H 7.641463 19.578853 12.982585 0.226804 H 9.710966 18.506365 14.637916 0.120378 H 9.865838 19.771901 13.758650 0.125741 H 7.776602 21.441406 14.280843 0.113122 H 6.970694 22.782015 16.066206 0.121151 H 8.514431 20.068621 18.635891 0.110416 H 9.275950 18.760186 16.873232 0.118582 H 9.552813 26.602454 18.262307 0.111359 H 1.814351 27.346045 17.696769 0.114164 H -0.092705 13.938764 0.518065 0.114139 H 7.671404 13.052174 0.972146 0.116429 H 4.035768 27.846539 18.328355 0.099845 H 4.562512 27.499768 19.746325 0.120692 H 4.353392 25.286869 17.832994 0.226969 H 6.422904 27.256671 17.934130 0.119616 H 6.577772 25.862438 17.277777 0.124823 H 4.488538 25.479918 15.570845 0.112238 H 3.682639 26.355783 13.517162 0.122267 H 5.226389 29.937892 14.582188 0.110722 H 5.987899 29.065601 16.596655 0.118981 H 3.599432 9.402138 11.529526 0.111171 H 1.473697 10.263703 11.890726 0.112751 H 6.668870 30.353779 12.330359 0.114812 H -1.095242 29.517239 11.789590 0.116935 H 9.116477 9.966981 12.639960 0.097763 H 8.589726 8.565597 13.048633 0.121269 H 8.798854 9.116141 10.175539 0.226435 H 6.729342 10.013455 11.932007 0.119430 H 6.574478 9.884757 10.396388 0.126988 H 8.663720 11.171743 9.211649 0.113890 H 9.469629 13.388218 8.943329 0.121206 H 7.925874 14.256931 12.578040 0.109884 H 7.164354 12.076206 12.829848 0.118030 H 6.887521 17.200316 6.732781 0.111650 H 4.761788 17.082343 5.806043 0.113268 H 3.380796 19.334566 8.827745 0.111877 H 5.480882 19.284516 9.822595 0.116231 H 2.540372 17.879559 5.688395 0.098314 H 2.013622 18.934171 6.697693 0.119528 H 2.222737 16.170728 7.657454 0.226805 H 0.153234 17.243216 6.002123 0.120379 H -0.001638 15.977680 6.881389 0.125742 H 2.087598 14.308175 6.359196 0.113119 H 2.893506 12.967566 4.573833 0.121150 H 1.349769 15.680960 2.004148 0.110419 H 0.588250 16.989395 3.766807 0.118580 H 0.311387 9.147127 2.377732 0.111355 H 8.049849 8.403536 2.943270 0.114161 H 9.956905 21.810817 20.121974 0.114139 H 2.192796 22.697407 19.667893 0.116433 H 5.828432 7.903042 2.311684 0.099845 H 5.301688 8.249813 0.893714 0.120691 H 5.510808 10.462712 2.807045 0.226971 H 3.441296 8.492910 2.705909 0.119616 H 3.286428 9.887143 3.362262 0.124822 H 5.375662 10.269663 5.069194 0.112233 H 6.181561 9.393798 7.122877 0.122267 H 4.637811 5.811689 6.057851 0.110724 H 3.876301 6.683980 4.043384 0.118980 C 5.443083 28.842765 9.436626 0.589368 C 6.784615 28.288646 9.058913 -0.018711 C 7.004584 26.937312 9.001121 -0.108031 C 8.255365 26.426093 8.722480 -0.170519 C -0.553364 27.269783 8.503696 0.122342 C -0.792076 28.617543 8.509888 -0.139625 C 11.097540 5.292128 8.802977 -0.098517 C 0.830583 26.690640 8.268400 -0.137135 C 2.678143 25.693226 9.537762 -0.170597 C 2.099112 24.281117 9.638898 0.125394 C 1.394805 23.934346 10.759652 -0.173469 C 0.854245 22.611611 10.904133 -0.103313 C 1.070272 21.725021 9.876259 -0.026358 C 1.754851 22.125417 8.749313 -0.097146 C 2.270751 23.408827 8.615152 -0.163596 C 0.604680 20.302188 10.020739 0.589554 C 2.154995 17.584027 11.583190 0.587597 C 3.496525 17.533977 12.251927 -0.018441 C 3.716494 18.159594 13.451113 -0.109190 C 4.967274 18.173894 14.033163 -0.170775 C 6.022744 17.562576 13.411897 0.122594 C 5.784032 16.894059 12.241607 -0.136429 C 4.521416 16.894060 11.655430 -0.096689 C 7.406690 17.648375 14.031099 -0.137068 C 9.254256 19.246382 14.260203 -0.169015 C 8.675226 20.040022 15.432557 0.124529 C 7.970924 21.184009 15.172493 -0.173140 C 7.430364 21.970500 16.245775 -0.103122 C 7.646387 21.523629 17.527521 -0.023803 C 8.330960 20.347468 17.744242 -0.099613 C 8.846859 19.589577 16.699856 -0.164712 C 7.180795 22.360169 18.687491 0.587642 C 8.731118 25.072371 20.260262 0.587733 C 10.072651 25.676539 19.969238 -0.015451 C 10.292626 26.402256 18.827844 -0.109970 C 1.679208 26.899175 18.524435 -0.172710 C 2.734675 26.666803 19.364485 0.124892 C 2.495958 25.987560 20.528583 -0.139088 C 7.809506 13.563394 0.181632 -0.098901 C 4.118624 27.160147 18.980580 -0.138705 C 5.966192 26.559555 17.482113 -0.166421 C 5.387167 27.178023 16.208623 0.123891 C 4.682864 26.380807 15.347933 -0.170798 C 4.142310 26.917052 14.130171 -0.105243 C 4.358338 28.250511 13.876298 -0.024664 C 5.042913 29.026277 14.786524 -0.098596 C 5.558807 28.500758 15.965070 -0.165875 C 3.892752 28.836805 12.571848 0.590927 C 4.421117 6.906816 11.203413 0.589370 C 3.079585 7.460935 11.581126 -0.018710 C 2.859616 8.812269 11.638918 -0.108030 C 1.608835 9.323488 11.917559 -0.170520 C 10.417564 8.479798 12.136343 0.122343 C 10.656276 7.132038 12.130151 -0.139621 C -1.233340 30.457453 11.837062 -0.098518 C 9.033617 9.058941 12.371639 -0.137138 C 7.186057 10.056355 11.102277 -0.170599 C 7.765088 11.468464 11.001141 0.125394 C 8.469395 11.815235 9.880387 -0.173468 C 9.009955 13.137970 9.735906 -0.103310 C 8.793928 14.024560 10.763780 -0.026355 C 8.109349 13.624164 11.890726 -0.097147 C 7.593449 12.340754 12.024887 -0.163595 C 9.259520 15.447393 10.619300 0.589554 C 7.709205 18.165554 9.056849 0.587597 C 6.367675 18.215604 8.388112 -0.018441 C 6.147706 17.589987 7.188926 -0.109190 C 4.896926 17.575687 6.606876 -0.170775 C 3.841456 18.187005 7.228142 0.122595 C 4.080168 18.855522 8.398432 -0.136428 C 5.342784 18.855521 8.984609 -0.096691 C 2.457510 18.101206 6.608940 -0.137067 C 0.609944 16.503199 6.379836 -0.169014 C 1.188974 15.709559 5.207482 0.124529 C 1.893276 14.565572 5.467546 -0.173138 C 2.433836 13.779081 4.394264 -0.103123 C 2.217813 14.225952 3.112518 -0.023803 C 1.533240 15.402113 2.895797 -0.099610 C 1.017341 16.160004 3.940183 -0.164710 C 2.683405 13.389412 1.952548 0.587643 C 1.133082 10.677210 0.379777 0.587733 C -0.208451 10.073042 0.670801 -0.015451 C -0.428426 9.347325 1.812195 -0.109972 C 8.184992 8.850406 2.115604 -0.172708 C 7.129525 9.082778 1.275554 0.124891 C 7.368242 9.762021 0.111456 -0.139088 C 2.054694 22.186187 20.458407 -0.098900 C 5.745576 8.589434 1.659459 -0.138703 C 3.898008 9.190026 3.157926 -0.166420 C 4.477033 8.571558 4.431416 0.123889 C 5.181336 9.368774 5.292106 -0.170797 C 5.721890 8.832529 6.509868 -0.105242 C 5.505862 7.499070 6.763741 -0.024663 C 4.821287 6.723304 5.853515 -0.098597 C 4.305393 7.248823 4.674969 -0.165873 C 5.971448 6.912776 8.068191 0.590928 N 1.642404 26.751414 9.525378 -0.292347 N 8.218516 18.706563 13.349977 -0.292581 N 4.930448 26.041185 18.404723 -0.295156 N 8.221796 8.998167 11.114661 -0.292343 N 1.645684 17.043018 7.290062 -0.292585 N 4.933752 9.708396 2.235316 -0.295160 O 8.707443 6.203742 9.832915 -0.539988 O 4.452717 28.074148 9.360258 -0.522048 O -0.022686 20.019766 11.083701 -0.537048 O 0.919349 19.504972 9.127025 -0.523531 O 2.131324 17.330205 10.350980 -0.540175 O 1.164628 17.902198 12.287015 -0.521927 O 6.553434 23.421932 18.400595 -0.536566 O 7.495459 21.984798 19.824757 -0.522537 O 5.419408 12.215634 0.456145 -0.540047 O 7.740755 25.522816 19.632805 -0.522122 O 3.265390 28.057464 11.795782 -0.537915 O 4.207422 30.009392 12.328295 -0.523846 O 1.156757 29.545839 10.807124 -0.539980 O 5.411483 7.675433 11.279781 -0.522059 O 9.886886 15.729815 9.556338 -0.537056 O 8.944851 16.244609 11.513014 -0.523524 O 7.732876 18.419376 10.289059 -0.540168 O 8.699572 17.847383 8.353024 -0.521936 O 3.310766 12.327649 2.239444 -0.536558 O 2.368741 13.764783 0.815282 -0.522540 O 4.444792 23.533947 20.183894 -0.540053 O 2.123445 10.226765 1.007234 -0.522115 O 6.598810 7.692117 8.844257 -0.537925 O 5.656778 5.740189 8.311744 -0.523838 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 7.177012 7.104274 10.635193 0.784741 67.984019 0.11775868E+04 0.33033703E+05 14.247254 11.762625 1.332661 2.334163 0.994369 41.998189 104.084527 0.495559 0.440602 -1.128159 0.035488 0.071628 0.020983 0.082645 -0.148747 -0.035408 -0.069561 0.161668 0.294120 -0.236452 0.112832 0.123619 18.498701 21.793915 -2.365560 1.675516 17.322410 -2.992306 16.379777 0.703986 2 Cu 0.600897 17.574733 9.169957 0.786535 67.829601 0.11744617E+04 0.32919271E+05 14.215270 11.737582 1.340186 2.337072 0.994442 41.937370 103.841213 0.496758 0.439896 -1.128780 0.035259 -0.017879 -0.071839 0.081998 0.043512 0.147518 -0.064105 -0.067350 -0.400271 -0.237271 0.113491 0.123780 18.454418 21.743517 2.627129 1.212257 19.162254 1.895108 14.457483 0.704019 3 Cu 3.888974 11.070575 0.834890 0.785664 67.874969 0.11754984E+04 0.32956004E+05 14.221829 11.743230 1.341332 2.337270 0.994466 41.958960 103.910974 0.496603 0.439931 -1.128743 0.034574 -0.054850 0.051118 0.082565 0.105148 -0.111453 0.133469 0.051233 -0.035950 -0.236705 0.112546 0.124159 18.462498 21.753793 -0.265688 -2.878348 13.999323 1.085396 19.634379 0.704874 4 Cu 2.687188 28.645307 10.004846 0.784781 67.982555 0.11775615E+04 0.33032718E+05 14.246824 11.762307 1.332782 2.334208 0.994369 41.997698 104.081900 0.495579 0.440588 -1.128172 -0.035484 -0.071620 -0.020981 0.082636 -0.148731 -0.035403 -0.069554 0.161648 0.294090 -0.236426 0.112819 0.123607 18.498082 21.793143 -2.365452 1.675430 17.321856 -2.992186 16.379247 -0.704216 5 Cu 9.263303 18.174848 11.470082 0.786533 67.829863 0.11744686E+04 0.32919510E+05 14.215303 11.737615 1.340182 2.337070 0.994442 41.937491 103.841577 0.496758 0.439896 -1.128780 -0.035259 0.017879 0.071838 0.081997 0.043512 0.147518 -0.064105 -0.067350 -0.400271 -0.237271 0.113491 0.123780 18.454452 21.743549 2.627128 1.212247 19.162286 1.895121 14.457522 -0.704329 6 Cu 5.975226 24.679006 19.805149 0.785645 67.875689 0.11755114E+04 0.32956500E+05 14.222021 11.743373 1.341297 2.337256 0.994466 41.959217 103.912224 0.496594 0.439937 -1.128738 -0.034577 0.054854 -0.051123 0.082572 0.105158 -0.111462 0.133481 0.051238 -0.035953 -0.236726 0.112557 0.124169 18.462772 21.754136 -0.265693 -2.878406 13.999510 1.085417 19.634672 -0.705231 7 H 6.264768 26.347443 9.110513 0.111173 1.173563 0.83916034E+01 0.82164037E+02 1.739846 1.618258 -0.941679 2.422904 0.998576 3.353798 8.939930 0.534549 1.170259 -0.735618 -0.031469 -0.025234 0.002003 0.040387 0.008715 -0.004876 0.000333 -0.008999 -0.054042 -0.019172 0.000216 0.018956 1.819528 2.328070 0.434111 -0.144347 1.816761 -0.063189 1.313752 -0.000205 8 H 8.390503 25.485878 8.749313 0.112754 1.308292 0.97379062E+01 0.98892177E+02 1.877858 1.752896 -0.933403 2.428133 0.998579 3.406168 9.226296 0.509720 1.183255 -0.734089 0.001673 -0.035842 0.003547 0.036056 0.002490 -0.005355 -0.001312 -0.004430 -0.065151 -0.022655 0.008121 0.014534 1.953522 1.761862 -0.247855 -0.013426 2.717153 -0.028817 1.381552 0.000095 9 H 3.195330 5.395802 8.309680 0.114810 1.108567 0.79076652E+01 0.78159406E+02 1.826808 1.683945 -1.222261 2.296519 0.994589 3.756084 10.889967 0.460823 1.344741 -0.693454 0.026404 0.027355 -0.002599 0.038108 0.000958 -0.005819 -0.000432 -0.015922 -0.048278 -0.017968 0.001884 0.016085 1.956461 2.403179 0.554723 -0.264169 1.935273 -0.220471 1.530931 -0.000065 10 H 10.959442 6.232342 8.850449 0.116931 1.225673 0.94333182E+01 0.95557593E+02 1.833121 1.753446 -1.014146 2.395672 0.997824 3.436561 9.463002 0.494714 1.222226 -0.724229 -0.005046 0.040166 0.004615 0.040744 0.002406 -0.002561 -0.002897 -0.017296 -0.053330 -0.018315 0.000160 0.018155 1.864464 1.762054 -0.186062 -0.069140 2.365610 0.024687 1.465729 0.000181 11 H 0.747723 25.782600 8.000079 0.097759 1.239631 0.94843605E+01 0.96160372E+02 1.839009 1.744745 -0.955077 2.410524 0.997612 3.557627 9.786119 0.501916 1.203614 -0.727345 -0.002392 -0.025767 -0.005461 0.026447 0.003022 0.003943 0.002572 0.003584 0.008626 -0.004968 -0.002227 0.007196 1.918664 1.664352 -0.112205 0.051042 2.602333 0.127986 1.489306 0.000023 12 H 1.274474 27.183984 7.591406 0.121262 1.092399 0.81035601E+01 0.78981697E+02 1.703527 1.624465 -0.756717 2.526397 0.999444 3.258774 8.785324 0.514611 1.221170 -0.724807 0.015617 0.019602 -0.021123 0.032776 0.002655 0.000356 -0.004983 0.007204 0.022676 -0.009631 0.000542 0.009089 1.770855 1.672134 0.221501 -0.257341 1.877392 -0.414980 1.763039 0.000011 13 H 1.065346 26.633440 10.464500 0.226427 1.437883 0.12947913E+02 0.14352315E+03 2.142510 2.133530 -1.383071 2.244303 0.993156 3.689846 11.014107 0.419136 1.318344 -0.702941 -0.017137 -0.000210 0.050976 0.053780 -0.014184 -0.005211 0.000471 0.017466 0.058020 -0.026427 0.005369 0.021059 2.174220 2.114801 -0.072123 -0.193687 2.199828 -0.046961 2.208031 0.000096 14 H 3.134858 25.736126 8.708032 0.119423 1.146547 0.89648254E+01 0.89841791E+02 1.779830 1.723713 -0.940309 2.444409 0.997385 3.386133 9.334848 0.491757 1.242852 -0.719768 0.010990 0.004056 -0.029046 0.031319 -0.007788 -0.003338 -0.004528 -0.000996 0.016246 -0.012250 0.004714 0.007536 1.831778 1.856049 0.120752 -0.267527 1.791179 -0.070804 1.848106 -0.000016 15 H 3.289722 25.864824 10.243651 0.126980 1.172185 0.87114034E+01 0.87238557E+02 1.845453 1.728725 -0.993851 2.417889 0.997261 3.468260 9.760988 0.475435 1.286456 -0.709008 0.022345 0.008126 0.025678 0.034996 -0.006493 0.007572 0.001460 0.013083 0.005829 -0.011734 -0.000765 0.012499 1.943491 2.087455 0.304269 0.486099 1.838422 0.189437 1.904596 0.000054 16 H 1.200480 24.577838 11.428390 0.113892 1.192384 0.88482398E+01 0.87572440E+02 1.747774 1.656972 -0.889234 2.448728 0.998893 3.314177 8.810174 0.531852 1.163603 -0.738500 -0.009226 0.021195 0.027118 0.035633 0.008093 -0.015440 0.007240 -0.013882 0.017022 -0.023475 0.007823 0.015651 1.800766 1.421259 -0.029893 -0.095765 2.186983 0.358919 1.794057 0.000100 17 H 0.394571 22.361363 11.696710 0.121206 1.128062 0.81606042E+01 0.79515848E+02 1.707941 1.607820 -1.004525 2.403615 0.998339 3.323093 8.898344 0.529165 1.187910 -0.731310 -0.018540 -0.010697 0.036016 0.041896 0.002238 -0.011545 0.002933 -0.007189 0.036072 -0.015415 -0.001782 0.017197 1.746479 1.575777 0.215299 -0.391018 1.723028 -0.228734 1.940633 -0.000238 18 H 1.938326 21.492650 8.061999 0.109882 1.230735 0.88669200E+01 0.88199016E+02 1.810295 1.672648 -1.006959 2.393090 0.997721 3.445821 9.318927 0.520412 1.183226 -0.732122 0.011678 -0.025328 -0.029947 0.040923 0.002042 -0.012558 0.007164 -0.010963 0.033865 -0.018100 -0.000599 0.018699 1.920057 1.476965 -0.131425 -0.159684 2.463548 0.529502 1.819659 0.000184 19 H 2.699846 23.673375 7.810191 0.118032 1.157996 0.85237334E+01 0.82881534E+02 1.660668 1.585615 -0.869795 2.461533 0.999146 3.172367 8.134054 0.569483 1.106107 -0.754186 0.014052 0.007947 -0.032205 0.036025 0.006575 -0.009907 0.002929 -0.020943 0.028011 -0.020598 0.007695 0.012903 1.667443 1.505414 0.131354 -0.316312 1.689014 -0.163442 1.807901 -0.000068 20 H 2.976679 18.549265 13.907258 0.111652 1.173289 0.83911304E+01 0.82180377E+02 1.741870 1.620032 -0.953138 2.418605 0.998460 3.352903 8.946552 0.533213 1.172892 -0.735007 -0.031597 0.014353 0.020963 0.040544 -0.008439 -0.004731 0.013308 0.014588 0.017617 -0.018927 0.000458 0.018469 1.821747 2.331140 -0.342593 -0.304187 1.495862 0.249855 1.638239 -0.000206 21 H 5.102412 18.667238 14.833996 0.113270 1.306731 0.97235346E+01 0.98713386E+02 1.876750 1.751908 -0.938172 2.426556 0.998532 3.403448 9.218497 0.509712 1.183667 -0.733998 0.001814 0.020620 0.029034 0.035658 -0.005717 0.000539 0.015566 0.020312 0.009883 -0.022411 0.008064 0.014347 1.952358 1.760850 0.112245 0.221237 1.739406 0.592211 2.356816 0.000094 22 H 6.483404 16.415015 11.812294 0.111876 1.113887 0.79498485E+01 0.78627732E+02 1.827360 1.684411 -1.201018 2.304110 0.994840 3.760771 10.883052 0.462723 1.338346 -0.694751 0.027500 -0.016330 -0.022947 0.039363 -0.005576 0.002347 0.014160 0.007523 0.022180 -0.018007 0.001998 0.016009 1.957042 2.403995 -0.506511 -0.348558 1.823518 0.285474 1.643613 -0.000066 23 H 4.383318 16.465065 10.817444 0.116229 1.231924 0.94944715E+01 0.96345641E+02 1.840599 1.760091 -1.020925 2.392801 0.997760 3.444583 9.497613 0.493303 1.223575 -0.723931 -0.004486 -0.016336 -0.037443 0.041098 -0.003027 -0.000915 0.016841 0.007213 0.018498 -0.018494 0.000381 0.018113 1.872247 1.768958 0.033422 0.197028 1.675776 0.380116 2.172008 0.000177 24 H 7.323828 17.870022 14.951644 0.098315 1.236833 0.94576534E+01 0.95819942E+02 1.835962 1.742100 -0.950676 2.412682 0.997715 3.553649 9.770934 0.502388 1.203356 -0.727400 -0.002587 0.007859 0.024783 0.026128 0.002024 -0.004298 -0.003811 0.001265 0.001191 -0.004678 -0.002265 0.006943 1.915320 1.661877 0.100073 0.071534 1.654074 0.416573 2.430007 0.000021 25 H 7.850578 16.815410 13.942346 0.119527 1.093957 0.81135758E+01 0.79048247E+02 1.699265 1.620717 -0.742249 2.530306 0.999555 3.263259 8.775548 0.517837 1.214041 -0.726379 0.015947 -0.028910 -0.006853 0.033720 -0.000939 -0.002008 -0.004187 -0.008233 -0.024437 -0.009648 0.000427 0.009221 1.766192 1.667958 -0.332104 -0.062793 2.144622 0.255807 1.485996 0.000009 26 H 7.641463 19.578853 12.982585 0.226804 1.435591 0.12922108E+02 0.14317396E+03 2.140912 2.131996 -1.387987 2.242934 0.993101 3.686187 11.002834 0.419087 1.319079 -0.702802 -0.016991 0.044130 -0.025249 0.053606 0.002705 0.014866 -0.016421 -0.010371 -0.025828 -0.026380 0.005540 0.020840 2.172586 2.113307 -0.131378 0.159049 2.244852 0.020012 2.159601 0.000096 27 H 9.710966 18.506365 14.637916 0.120378 1.147388 0.89725668E+01 0.89941708E+02 1.780838 1.724529 -0.946052 2.441692 0.997235 3.386127 9.336984 0.491593 1.242956 -0.719729 0.010989 -0.026515 0.011161 0.030796 0.001266 0.008517 -0.000934 -0.010678 -0.012779 -0.012388 0.004770 0.007618 1.832841 1.857069 -0.292669 0.029383 1.896556 0.010547 1.744899 -0.000018 28 H 9.865838 19.771901 13.758650 0.125741 1.176046 0.87424699E+01 0.87586390E+02 1.845408 1.728521 -0.982125 2.421225 0.997323 3.473337 9.762309 0.477042 1.281583 -0.710015 0.022497 0.018468 -0.020047 0.035342 0.009574 0.001393 -0.004868 0.007738 -0.011951 -0.011473 -0.001005 0.012478 1.943468 2.087507 0.269191 -0.506831 1.723984 -0.123744 2.018914 0.000054 29 H 7.776602 21.441406 14.280843 0.113122 1.192083 0.88439929E+01 0.87502362E+02 1.745775 1.655210 -0.882899 2.451084 0.998964 3.314960 8.805077 0.532900 1.161687 -0.738953 -0.009486 0.013254 -0.032518 0.036374 -0.017380 0.000631 -0.004117 -0.008654 0.031264 -0.023246 0.007841 0.015405 1.798628 1.419890 -0.067853 0.073634 1.579763 -0.009301 2.396231 0.000099 30 H 6.970694 22.782015 16.066206 0.121151 1.129775 0.81756257E+01 0.79696129E+02 1.709241 1.608934 -1.000309 2.405123 0.998367 3.326014 8.907068 0.529179 1.187372 -0.731418 -0.018789 0.036430 -0.008739 0.041911 -0.011175 0.004071 -0.007487 -0.016053 0.011677 -0.015707 -0.001541 0.017248 1.747866 1.576925 -0.446844 0.009054 2.086138 0.020202 1.580535 -0.000236 31 H 8.514431 20.068621 18.635891 0.110416 1.228595 0.88494936E+01 0.87997198E+02 1.809633 1.672114 -1.010888 2.391877 0.997715 3.443382 9.315943 0.519890 1.184798 -0.731756 0.011759 -0.013091 0.036949 0.040925 -0.011735 0.004608 -0.008565 -0.013170 0.025993 -0.017794 -0.000824 0.018619 1.919344 1.476592 -0.072545 0.193464 1.521712 0.014181 2.759730 0.000184 32 H 9.275950 18.760186 16.873232 0.118582 1.154732 0.84936769E+01 0.82513513E+02 1.657168 1.582506 -0.870241 2.461745 0.999185 3.168583 8.119705 0.570230 1.105672 -0.754286 0.013675 -0.031714 0.009109 0.035718 -0.011927 -0.000558 -0.002910 -0.021437 0.027622 -0.020736 0.007718 0.013018 1.663899 1.502427 -0.338331 0.044209 1.915188 0.030179 1.574081 -0.000073 33 H 9.552813 26.602454 18.262307 0.111359 1.175376 0.84100149E+01 0.82426486E+02 1.745462 1.623043 -0.963879 2.414395 0.998424 3.355907 8.963167 0.532036 1.174613 -0.734605 -0.031390 0.011432 -0.022950 0.040530 0.000335 0.009965 -0.013749 0.014105 0.015004 -0.019196 0.000622 0.018575 1.825736 2.337051 -0.092455 0.450421 1.388674 -0.187187 1.751484 -0.000202 34 H 1.814351 27.346045 17.696769 0.114164 1.304666 0.97078977E+01 0.98545601E+02 1.877769 1.752903 -0.950089 2.422752 0.998489 3.399153 9.215788 0.508361 1.186922 -0.733267 0.001897 0.014760 -0.031811 0.035120 0.003086 0.004890 -0.014331 0.022572 0.016930 -0.022453 0.007767 0.014686 1.953409 1.762024 0.135558 -0.207893 1.690425 -0.563675 2.407779 0.000100 35 H -0.092705 13.938764 0.518065 0.114139 1.111095 0.79293583E+01 0.78418779E+02 1.828591 1.685490 -1.222645 2.296231 0.994607 3.760163 10.900952 0.460976 1.343524 -0.693688 0.026624 -0.011673 0.024997 0.038340 0.004867 0.003737 -0.013579 0.008547 0.025460 -0.018072 0.002011 0.016061 1.958463 2.405861 -0.048619 0.613380 1.442299 -0.064923 2.027229 -0.000065 36 H 7.671404 13.052174 0.972146 0.116429 1.228791 0.94630339E+01 0.95931539E+02 1.835940 1.755934 -1.014556 2.395077 0.997866 3.441347 9.478988 0.494491 1.221848 -0.724304 -0.004751 -0.024046 0.032972 0.041085 0.001089 0.003347 -0.013915 0.011938 0.033270 -0.018452 0.000365 0.018087 1.867414 1.764675 0.153321 -0.126942 1.714588 -0.403131 2.122978 0.000181 37 H 4.035768 27.846539 18.328355 0.099845 1.233192 0.94251315E+01 0.95431155E+02 1.834451 1.740747 -0.956083 2.410804 0.997655 3.548081 9.760245 0.501751 1.205633 -0.726881 -0.002685 0.016930 -0.019007 0.025595 -0.004510 0.000485 0.001378 -0.003289 -0.012195 -0.004816 -0.002084 0.006900 1.913700 1.660614 0.011791 -0.122060 1.873527 -0.543484 2.206961 0.000025 38 H 4.562512 27.499768 19.746325 0.120692 1.093041 0.81096953E+01 0.79046864E+02 1.703115 1.624210 -0.757494 2.525433 0.999486 3.261027 8.788215 0.515128 1.219862 -0.725089 0.015898 0.008304 0.028117 0.033351 -0.001232 0.001931 0.008978 0.000072 0.000904 -0.009457 0.000388 0.009069 1.770343 1.671868 0.112070 0.320049 1.432130 0.157869 2.207031 0.000013 39 H 4.353392 25.286869 17.832994 0.226969 1.431056 0.12871544E+02 0.14248948E+03 2.137416 2.128695 -1.382125 2.245619 0.993243 3.681935 10.989251 0.419109 1.320162 -0.702582 -0.016976 -0.044091 -0.025533 0.053705 0.011483 -0.009665 0.016008 -0.011122 -0.027641 -0.026243 0.005401 0.020842 2.169015 2.109984 0.202673 0.033956 2.159811 0.026664 2.237248 0.000096 40 H 6.422904 27.256671 17.934130 0.119616 1.145839 0.89532009E+01 0.89662055E+02 1.775751 1.719820 -0.934591 2.446327 0.997433 3.384695 9.316003 0.493693 1.238850 -0.720622 0.011143 0.023301 0.017653 0.031285 0.006585 -0.005177 0.005452 -0.002570 0.010554 -0.012055 0.004677 0.007378 1.827435 1.851336 0.171009 0.237486 1.768937 0.060444 1.862034 -0.000015 41 H 6.577772 25.862438 17.277777 0.124823 1.178448 0.87658936E+01 0.87908164E+02 1.850806 1.733150 -0.993393 2.416614 0.997244 3.477663 9.789618 0.475298 1.285012 -0.709312 0.022454 -0.027140 -0.006012 0.035734 -0.003463 -0.009245 0.003355 0.005365 -0.019710 -0.011631 -0.001027 0.012659 1.949511 2.094490 -0.576318 0.020497 2.058570 -0.066455 1.695472 0.000055 42 H 4.488538 25.479918 15.570845 0.112238 1.195656 0.88743342E+01 0.87864661E+02 1.747926 1.656956 -0.881213 2.451280 0.999000 3.320323 8.818143 0.533224 1.160159 -0.739306 -0.009001 -0.034931 0.004901 0.036404 0.009364 0.014682 -0.002981 -0.020995 -0.005897 -0.023367 0.007720 0.015647 1.800998 1.421244 0.098017 0.021910 2.203891 -0.349907 1.777857 0.000101 43 H 3.682639 26.355783 13.517162 0.122267 1.123991 0.81256271E+01 0.79088872E+02 1.703534 1.604133 -0.995323 2.407745 0.998391 3.318098 8.879697 0.529898 1.187559 -0.731375 -0.018763 -0.025685 -0.026966 0.041701 0.009128 0.007497 0.004659 -0.020738 -0.003541 -0.015498 -0.001719 0.017217 1.741810 1.571857 0.229767 0.380032 1.683822 0.207300 1.969752 -0.000237 44 H 5.226389 29.937892 14.582188 0.110722 1.230433 0.88649811E+01 0.88199025E+02 1.812312 1.674232 -1.020333 2.388063 0.997612 3.445044 9.326172 0.519201 1.185727 -0.731536 0.011418 0.038153 -0.006851 0.040410 0.009965 0.008043 0.001429 -0.025538 -0.010710 -0.018045 -0.000695 0.018740 1.922452 1.478371 0.204417 -0.034046 2.442761 -0.544775 1.846226 0.000188 45 H 5.987899 29.065601 16.596655 0.118981 1.152297 0.84720949E+01 0.82251743E+02 1.654806 1.580484 -0.862094 2.465213 0.999194 3.165648 8.109688 0.570599 1.105658 -0.754287 0.013753 0.023520 0.022638 0.035423 0.005422 0.010650 0.000287 -0.026254 0.013210 -0.020729 0.007628 0.013101 1.661481 1.500428 0.206836 0.270085 1.630930 0.132068 1.853084 -0.000061 46 H 3.599432 9.402138 11.529526 0.111171 1.173577 0.83917371E+01 0.82165865E+02 1.739878 1.618286 -0.941686 2.422901 0.998576 3.353826 8.940101 0.534536 1.170280 -0.735613 0.031469 0.025234 -0.002003 0.040387 0.008715 -0.004876 0.000333 -0.008999 -0.054042 -0.019172 0.000216 0.018956 1.819563 2.328122 0.434123 -0.144351 1.816794 -0.063191 1.313772 0.000203 47 H 1.473697 10.263703 11.890726 0.112751 1.308320 0.97381861E+01 0.98895957E+02 1.877905 1.752938 -0.933407 2.428131 0.998578 3.406205 9.226509 0.509706 1.183277 -0.734084 -0.001672 0.035842 -0.003548 0.036056 0.002490 -0.005355 -0.001312 -0.004431 -0.065153 -0.022656 0.008121 0.014534 1.953573 1.761907 -0.247866 -0.013427 2.717233 -0.028818 1.381580 -0.000101 48 H 6.668870 30.353779 12.330359 0.114812 1.108562 0.79076228E+01 0.78158866E+02 1.826802 1.683939 -1.222257 2.296522 0.994589 3.756071 10.889914 0.460825 1.344739 -0.693454 -0.026404 -0.027355 0.002599 0.038109 0.000958 -0.005818 -0.000432 -0.015922 -0.048278 -0.017968 0.001884 0.016085 1.956454 2.403170 0.554720 -0.264167 1.935267 -0.220470 1.530926 0.000064 49 H -1.095242 29.517239 11.789590 0.116935 1.225658 0.94331551E+01 0.95555377E+02 1.833092 1.753420 -1.014138 2.395676 0.997825 3.436530 9.462840 0.494723 1.222211 -0.724232 0.005046 -0.040166 -0.004615 0.040744 0.002406 -0.002561 -0.002898 -0.017297 -0.053329 -0.018315 0.000160 0.018155 1.864435 1.762026 -0.186057 -0.069138 2.365568 0.024686 1.465709 -0.000184 50 H 9.116477 9.966981 12.639960 0.097763 1.239643 0.94844920E+01 0.96162168E+02 1.839030 1.744765 -0.955081 2.410521 0.997612 3.557654 9.786260 0.501909 1.203624 -0.727342 0.002392 0.025766 0.005460 0.026447 0.003022 0.003943 0.002572 0.003585 0.008625 -0.004968 -0.002227 0.007195 1.918686 1.664372 -0.112207 0.051042 2.602366 0.127988 1.489321 -0.000024 51 H 8.589726 8.565597 13.048633 0.121269 1.092398 0.81035640E+01 0.78981828E+02 1.703533 1.624471 -0.756715 2.526399 0.999444 3.258776 8.785365 0.514607 1.221178 -0.724805 -0.015616 -0.019602 0.021122 0.032776 0.002655 0.000356 -0.004983 0.007204 0.022675 -0.009631 0.000542 0.009089 1.770862 1.672141 0.221502 -0.257342 1.877400 -0.414982 1.763045 -0.000011 52 H 8.798854 9.116141 10.175539 0.226435 1.437860 0.12947661E+02 0.14351979E+03 2.142492 2.133512 -1.383042 2.244316 0.993156 3.689836 11.014088 0.419136 1.318348 -0.702940 0.017136 0.000209 -0.050976 0.053779 -0.014184 -0.005211 0.000471 0.017465 0.058018 -0.026427 0.005369 0.021058 2.174201 2.114783 -0.072122 -0.193684 2.199809 -0.046961 2.208012 -0.000100 53 H 6.729342 10.013455 11.932007 0.119430 1.146542 0.89647963E+01 0.89841521E+02 1.779832 1.723715 -0.940302 2.444412 0.997385 3.386137 9.334892 0.491754 1.242859 -0.719766 -0.010990 -0.004056 0.029045 0.031319 -0.007788 -0.003338 -0.004528 -0.000997 0.016244 -0.012250 0.004714 0.007536 1.831780 1.856052 0.120752 -0.267526 1.791182 -0.070804 1.848106 0.000017 54 H 6.574478 9.884757 10.396388 0.126988 1.172169 0.87112751E+01 0.87237056E+02 1.845445 1.728719 -0.993842 2.417896 0.997261 3.468249 9.760983 0.475432 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0.88198900E+02 1.810294 1.672647 -1.006958 2.393091 0.997721 3.445822 9.318934 0.520412 1.183226 -0.732122 -0.011678 0.025328 0.029947 0.040923 0.002042 -0.012558 0.007164 -0.010963 0.033865 -0.018100 -0.000599 0.018699 1.920056 1.476965 -0.131425 -0.159684 2.463546 0.529501 1.819658 -0.000190 58 H 7.164354 12.076206 12.829848 0.118030 1.158034 0.85240941E+01 0.82886088E+02 1.660721 1.585663 -0.869803 2.461528 0.999146 3.172408 8.134265 0.569466 1.106126 -0.754181 -0.014052 -0.007947 0.032205 0.036025 0.006574 -0.009907 0.002929 -0.020943 0.028010 -0.020598 0.007695 0.012903 1.667497 1.505460 0.131361 -0.316329 1.689069 -0.163450 1.807961 0.000066 59 H 6.887521 17.200316 6.732781 0.111650 1.173296 0.83912003E+01 0.82181369E+02 1.741891 1.620050 -0.953139 2.418605 0.998460 3.352918 8.946657 0.533204 1.172907 -0.735003 0.031597 -0.014352 -0.020963 0.040544 -0.008439 -0.004731 0.013307 0.014589 0.017617 -0.018927 0.000458 0.018469 1.821769 2.331173 -0.342599 -0.304192 1.495878 0.249859 1.638257 0.000199 60 H 4.761788 17.082343 5.806043 0.113268 1.306750 0.97237237E+01 0.98715934E+02 1.876782 1.751935 -0.938176 2.426554 0.998532 3.403474 9.218642 0.509702 1.183681 -0.733995 -0.001814 -0.020621 -0.029034 0.035658 -0.005717 0.000540 0.015566 0.020312 0.009883 -0.022411 0.008064 0.014347 1.952392 1.760880 0.112248 0.221243 1.739435 0.592226 2.356861 -0.000101 61 H 3.380796 19.334566 8.827745 0.111877 1.113884 0.79498176E+01 0.78627351E+02 1.827356 1.684408 -1.201016 2.304111 0.994840 3.760763 10.883024 0.462723 1.338346 -0.694751 -0.027500 0.016330 0.022947 0.039363 -0.005576 0.002347 0.014160 0.007523 0.022179 -0.018007 0.001998 0.016009 1.957038 2.403990 -0.506510 -0.348558 1.823514 0.285474 1.643610 0.000062 62 H 5.480882 19.284516 9.822595 0.116231 1.231922 0.94944424E+01 0.96345178E+02 1.840588 1.760081 -1.020924 2.392800 0.997760 3.444576 9.497555 0.493308 1.223566 -0.723933 0.004486 0.016336 0.037443 0.041097 -0.003027 -0.000915 0.016841 0.007213 0.018497 -0.018494 0.000381 0.018113 1.872236 1.768947 0.033422 0.197026 1.675767 0.380113 2.171994 -0.000186 63 H 2.540372 17.879559 5.688395 0.098314 1.236843 0.94577604E+01 0.95821362E+02 1.835978 1.742114 -0.950680 2.412680 0.997715 3.553669 9.771028 0.502384 1.203362 -0.727398 0.002587 -0.007859 -0.024783 0.026128 0.002024 -0.004298 -0.003811 0.001265 0.001190 -0.004678 -0.002265 0.006943 1.915336 1.661891 0.100074 0.071535 1.654087 0.416579 2.430030 -0.000026 64 H 2.013622 18.934171 6.697693 0.119528 1.093959 0.81135974E+01 0.79048554E+02 1.699272 1.620722 -0.742248 2.530307 0.999555 3.263262 8.775577 0.517834 1.214046 -0.726378 -0.015947 0.028910 0.006854 0.033720 -0.000939 -0.002008 -0.004187 -0.008233 -0.024437 -0.009648 0.000427 0.009221 1.766199 1.667965 -0.332106 -0.062794 2.144631 0.255809 1.486001 -0.000016 65 H 2.222737 16.170728 7.657454 0.226805 1.435580 0.12921994E+02 0.14317246E+03 2.140905 2.131990 -1.387977 2.242938 0.993101 3.686187 11.002844 0.419087 1.319082 -0.702802 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1.655247 -0.882902 2.451083 0.998964 3.314995 8.805282 0.532884 1.161710 -0.738947 0.009486 -0.013254 0.032518 0.036374 -0.017380 0.000630 -0.004117 -0.008654 0.031265 -0.023246 0.007841 0.015405 1.798673 1.419920 -0.067856 0.073636 1.579799 -0.009300 2.396300 -0.000105 69 H 2.893506 12.967566 4.573833 0.121150 1.129783 0.81757140E+01 0.79697387E+02 1.709266 1.608957 -1.000304 2.405125 0.998367 3.326039 8.907224 0.529168 1.187393 -0.731413 0.018789 -0.036430 0.008739 0.041911 -0.011175 0.004072 -0.007487 -0.016053 0.011677 -0.015708 -0.001541 0.017248 1.747893 1.576948 -0.446854 0.009053 2.086172 0.020204 1.580558 0.000236 70 H 1.349769 15.680960 2.004148 0.110419 1.228590 0.88494548E+01 0.87996710E+02 1.809627 1.672109 -1.010887 2.391878 0.997715 3.443376 9.315919 0.519891 1.184797 -0.731756 -0.011759 0.013091 -0.036949 0.040925 -0.011735 0.004608 -0.008565 -0.013170 0.025993 -0.017794 -0.000825 0.018619 1.919338 1.476587 -0.072545 0.193463 1.521707 0.014181 2.759719 -0.000187 71 H 0.588250 16.989395 3.766807 0.118580 1.154751 0.84938638E+01 0.82515873E+02 1.657196 1.582531 -0.870246 2.461743 0.999185 3.168604 8.119815 0.570221 1.105683 -0.754284 -0.013675 0.031714 -0.009109 0.035718 -0.011927 -0.000558 -0.002910 -0.021437 0.027622 -0.020736 0.007718 0.013018 1.663927 1.502451 -0.338340 0.044210 1.915224 0.030179 1.574107 0.000065 72 H 0.311387 9.147127 2.377732 0.111355 1.175390 0.84101534E+01 0.82428392E+02 1.745496 1.623073 -0.963878 2.414396 0.998424 3.355936 8.963349 0.532022 1.174637 -0.734599 0.031389 -0.011432 0.022950 0.040530 0.000335 0.009965 -0.013749 0.014105 0.015003 -0.019197 0.000622 0.018575 1.825774 2.337107 -0.092457 0.450434 1.388697 -0.187192 1.751518 0.000201 73 H 8.049849 8.403536 2.943270 0.114161 1.304696 0.97081956E+01 0.98549676E+02 1.877826 1.752953 -0.950085 2.422755 0.998489 3.399185 9.216014 0.508342 1.186952 -0.733260 -0.001897 -0.014760 0.031811 0.035120 0.003086 0.004890 -0.014331 0.022572 0.016930 -0.022453 0.007767 0.014686 1.953471 1.762077 0.135566 -0.207904 1.690474 -0.563702 2.407862 -0.000102 74 H 9.956905 21.810817 20.121974 0.114139 1.111097 0.79293760E+01 0.78418968E+02 1.828591 1.685489 -1.222647 2.296230 0.994607 3.760163 10.900940 0.460978 1.343520 -0.693689 -0.026624 0.011672 -0.024997 0.038340 0.004867 0.003738 -0.013579 0.008547 0.025460 -0.018072 0.002011 0.016061 1.958463 2.405860 -0.048619 0.613380 1.442299 -0.064923 2.027230 0.000064 75 H 2.192796 22.697407 19.667893 0.116433 1.228775 0.94628659E+01 0.95929272E+02 1.835912 1.755908 -1.014551 2.395081 0.997866 3.441317 9.478833 0.494499 1.221834 -0.724307 0.004751 0.024046 -0.032972 0.041085 0.001089 0.003347 -0.013915 0.011938 0.033272 -0.018452 0.000365 0.018087 1.867385 1.764647 0.153318 -0.126939 1.714563 -0.403121 2.122943 -0.000183 76 H 5.828432 7.903042 2.311684 0.099845 1.233195 0.94251699E+01 0.95431759E+02 1.834465 1.740759 -0.956081 2.410805 0.997655 3.548088 9.760315 0.501745 1.205645 -0.726879 0.002685 -0.016930 0.019007 0.025595 -0.004510 0.000485 0.001378 -0.003289 -0.012195 -0.004816 -0.002084 0.006900 1.913715 1.660626 0.011791 -0.122061 1.873540 -0.543489 2.206979 -0.000027 77 H 5.301688 8.249813 0.893714 0.120691 1.093048 0.81097658E+01 0.79047809E+02 1.703131 1.624224 -0.757493 2.525434 0.999486 3.261038 8.788290 0.515122 1.219873 -0.725087 -0.015898 -0.008305 -0.028117 0.033351 -0.001232 0.001931 0.008978 0.000072 0.000905 -0.009457 0.000387 0.009070 1.770361 1.671884 0.112071 0.320054 1.432141 0.157872 2.207056 -0.000014 78 H 5.510808 10.462712 2.807045 0.226971 1.431045 0.12871439E+02 0.14248821E+03 2.137417 2.128695 -1.382126 2.245620 0.993243 3.681935 10.989293 0.419105 1.320174 -0.702579 0.016977 0.044091 0.025533 0.053705 0.011483 -0.009665 0.016008 -0.011122 -0.027641 -0.026243 0.005401 0.020842 2.169015 2.109984 0.202672 0.033956 2.159811 0.026664 2.237249 -0.000099 79 H 3.441296 8.492910 2.705909 0.119616 1.145841 0.89532384E+01 0.89662639E+02 1.775764 1.719831 -0.934590 2.446328 0.997433 3.384706 9.316083 0.493687 1.238862 -0.720620 -0.011143 -0.023301 -0.017653 0.031285 0.006585 -0.005177 0.005452 -0.002569 0.010554 -0.012055 0.004677 0.007378 1.827449 1.851350 0.171011 0.237488 1.768949 0.060444 1.862047 0.000015 80 H 3.286428 9.887143 3.362262 0.124822 1.178449 0.87659082E+01 0.87908471E+02 1.850818 1.733160 -0.993390 2.416615 0.997244 3.477677 9.789712 0.475292 1.285025 -0.709309 -0.022454 0.027140 0.006012 0.035734 -0.003463 -0.009245 0.003355 0.005365 -0.019711 -0.011631 -0.001027 0.012659 1.949524 2.094505 -0.576325 0.020498 2.058584 -0.066456 1.695483 -0.000054 81 H 5.375662 10.269663 5.069194 0.112233 1.195681 0.88745831E+01 0.87867979E+02 1.747973 1.656998 -0.881216 2.451278 0.999000 3.320362 8.818367 0.533207 1.160185 -0.739300 0.009001 0.034931 -0.004901 0.036404 0.009363 0.014682 -0.002981 -0.020995 -0.005896 -0.023367 0.007721 0.015646 1.801047 1.421277 0.098021 0.021912 2.203957 -0.349922 1.777906 -0.000103 82 H 6.181561 9.393798 7.122877 0.122267 1.124000 0.81257218E+01 0.79090211E+02 1.703561 1.604156 -0.995325 2.407744 0.998391 3.318123 8.879856 0.529886 1.187580 -0.731370 0.018763 0.025685 0.026966 0.041701 0.009128 0.007497 0.004659 -0.020738 -0.003541 -0.015498 -0.001719 0.017217 1.741838 1.571881 0.229772 0.380041 1.683847 0.207304 1.969787 0.000236 83 H 4.637811 5.811689 6.057851 0.110724 1.230425 0.88649122E+01 0.88198177E+02 1.812304 1.674227 -1.020323 2.388069 0.997612 3.445032 9.326134 0.519201 1.185729 -0.731535 -0.011419 -0.038153 0.006850 0.040410 0.009965 0.008043 0.001429 -0.025538 -0.010710 -0.018045 -0.000696 0.018740 1.922444 1.478366 0.204415 -0.034045 2.442748 -0.544771 1.846218 -0.000189 84 H 3.876301 6.683980 4.043384 0.118980 1.152331 0.84724320E+01 0.82256042E+02 1.654861 1.580534 -0.862090 2.465214 0.999194 3.165677 8.109880 0.570579 1.105683 -0.754281 -0.013753 -0.023520 -0.022638 0.035423 0.005422 0.010650 0.000287 -0.026254 0.013210 -0.020729 0.007629 0.013101 1.661537 1.500476 0.206847 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-0.521936 37.942193 0.52664004E+03 0.12610422E+05 9.081233 7.118567 0.197781 2.110624 0.998283 27.453026 72.309786 0.708905 0.360830 -1.136149 -0.002070 0.005066 0.020016 0.020751 -0.003413 -0.043603 -0.007597 -0.004831 -0.182638 -0.079312 0.033466 0.045846 11.625503 20.405990 -2.594457 -2.123190 6.568396 1.294329 7.902121 0.053637 205 O 3.310766 12.327649 2.239444 -0.536558 36.993520 0.54844179E+03 0.13257612E+05 8.882013 7.255953 0.269560 2.126992 0.998629 27.749070 73.279652 0.703853 0.359989 -1.137559 -0.010557 0.011692 -0.018168 0.024047 -0.004999 -0.012152 -0.003288 -0.013384 -0.221823 -0.075463 0.030135 0.045328 10.415640 9.097242 -4.966849 -1.489657 12.801244 2.469248 9.348432 0.054265 206 O 2.368741 13.764783 0.815282 -0.522540 37.892861 0.54628867E+03 0.13223667E+05 9.110150 7.307698 0.113732 2.085980 0.997284 27.604827 73.511604 0.690250 0.366581 -1.129748 0.010059 -0.013208 0.007656 0.018282 0.053657 0.012211 -0.018851 0.072223 0.086523 -0.083554 0.033090 0.050464 11.672983 7.774911 -1.132293 0.638504 6.894128 1.952580 20.349909 -0.046211 207 O 4.444792 23.533947 20.183894 -0.540053 36.726739 0.57721931E+03 0.14152807E+05 8.844130 7.486647 0.159421 2.086993 0.998425 28.122347 75.140999 0.686024 0.364137 -1.132701 0.007772 -0.016261 0.009231 0.020249 0.012042 -0.032593 0.011629 -0.108569 0.080110 -0.079664 0.031808 0.047856 10.087995 11.428390 2.712236 -2.111415 9.928411 -3.653498 8.907185 -0.049819 208 O 2.123445 10.226765 1.007234 -0.522115 37.909096 0.52611270E+03 0.12594350E+05 9.075243 7.114446 0.200255 2.111635 0.998268 27.443751 72.270040 0.709209 0.360774 -1.136220 -0.002474 0.014860 -0.012776 0.019753 -0.035455 0.024133 0.044467 0.059063 0.004661 -0.078723 0.032827 0.045896 11.617229 20.390031 -0.541833 3.306789 6.443859 -1.224180 8.017797 0.053684 209 O 6.598810 7.692117 8.844257 -0.537925 37.012951 0.54877890E+03 0.13267566E+05 8.884202 7.257307 0.264311 2.125385 0.998603 27.758230 73.304622 0.703927 0.359902 -1.137647 -0.010243 -0.020748 -0.000465 0.023143 -0.007854 0.009875 0.052006 0.072058 0.034882 -0.074920 0.030146 0.044775 10.419189 9.099591 1.193193 5.048496 8.076124 0.259121 14.081853 0.054290 210 O 5.656778 5.740189 8.311744 -0.523838 37.965745 0.54752807E+03 0.13261787E+05 9.122867 7.316797 0.108552 2.084194 0.997355 27.631668 73.616633 0.689674 0.366663 -1.129633 0.009774 0.011588 0.008770 0.017513 -0.016799 -0.052337 -0.024349 -0.001742 -0.136370 -0.082211 0.031320 0.050891 11.691629 7.785703 1.119512 0.664062 15.318060 -6.816516 11.971124 -0.046149 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.002763 The total net atomic charge of the unit cell is 0.000004 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 548542 The rms potential error without charges in kcal/mol is= 2.77406 The rms potential error with partial charges in kcal/mol is= 0.68699 The RRMSE value at monopole order= 0.24765 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.68655 The RRMSE value at monopole order with cloud penetration is= 0.24749 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.33354 The RRMSE value at dipole order= 0.12023 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.32083 The RRMSE value at dipole order with cloud penetration= 0.11565 ****************************************************** 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.