159 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.384800 0.000000 0.000000 }, { -2.794924 17.006161 0.000000 }, { 2.794924 8.503074 14.727770 }] Co 0.900925 13.821587 0.982931 0.928518 Co 2.301034 11.664605 13.744397 0.930009 Co 3.695851 2.443529 2.266457 0.929075 Co 7.890908 23.076845 12.481491 0.928439 Co 6.490780 9.244119 11.478382 0.929184 Co 5.095980 16.277020 3.229653 0.928318 H 4.578664 9.113601 0.465398 0.116742 H 4.945919 11.070160 1.536106 0.160526 H 6.035944 11.947678 0.829173 0.178640 H 6.352888 11.253826 2.201802 0.164221 H 7.739165 14.501997 14.310974 0.170387 H 7.501038 15.325947 12.998730 0.167188 H 6.703643 15.677974 14.303610 0.163346 H 9.600591 14.320882 13.125389 0.118733 H 2.720863 14.746887 13.014930 0.123167 H 4.468255 16.236626 14.646767 0.156893 H 4.473287 17.716162 14.125404 0.157056 H 4.063271 16.547839 13.162208 0.170193 H 1.188690 10.192642 1.094273 0.110460 H 0.064288 11.098220 1.673075 0.115024 H 2.347742 19.682925 13.349251 0.126184 H 3.456214 20.593605 12.717429 0.141620 H 5.210312 19.499258 13.617296 0.122650 H 2.874036 11.419637 0.335793 0.143359 H 6.481173 5.922395 1.094273 0.122735 H 7.524241 5.098446 1.914610 0.140610 H 1.042792 5.975964 1.092801 0.117079 H 4.288819 14.032627 14.381667 0.143607 H 7.373589 4.349323 6.602459 0.116938 H 7.740846 4.298305 4.372675 0.160313 H 8.830869 3.247325 3.966188 0.179274 H 0.763016 4.782981 3.880767 0.164189 H 4.944240 22.148820 9.740947 0.170211 H 4.706111 20.600409 9.683509 0.167248 H 3.908718 21.554455 8.726204 0.164148 H 6.805664 21.212630 10.490591 0.119193 H -0.074064 20.903969 10.176889 0.123161 H 1.673331 21.572312 8.070818 0.156623 H 1.678362 20.381031 7.050183 0.157731 H 1.268344 20.131039 8.543579 0.169822 H 3.983616 4.354425 5.353544 0.110658 H 2.859215 4.402893 4.279890 0.114105 H -0.447185 18.725481 5.734994 0.127117 H 0.661286 17.722968 5.262232 0.141970 H 2.415386 19.049449 5.760031 0.122338 H 5.668961 3.084065 4.670176 0.143509 H 9.276099 6.489547 9.051687 0.122370 H 1.934369 7.611954 9.355080 0.140705 H 3.837718 6.461487 9.006031 0.116866 H 1.493895 22.444727 10.112087 0.143748 H 1.783726 12.046311 7.659913 0.116861 H 2.150978 10.140770 8.818989 0.160179 H 3.241001 10.314232 9.932408 0.178592 H 3.557947 9.472428 8.645201 0.163719 H 2.149306 14.367653 5.403619 0.171155 H 1.911177 15.092115 6.773301 0.167882 H 1.113782 13.786042 6.425726 0.164040 H 4.010732 15.484957 5.839561 0.119363 H 5.515803 15.367615 6.263721 0.122710 H 7.263194 13.209533 6.737955 0.157155 H 7.268223 12.921277 8.279952 0.157353 H 6.858208 14.339592 7.749753 0.169854 H 6.778550 10.962168 8.279952 0.110569 H 5.654147 10.008122 8.774805 0.114129 H 5.142674 12.610064 10.371296 0.127004 H 6.251144 12.701897 11.475878 0.141359 H 8.005245 12.469763 10.078213 0.121482 H 8.463893 11.005533 9.721801 0.142880 H 3.686240 13.097293 4.581809 0.122472 H 4.729310 12.798835 3.458080 0.140018 H 6.632659 13.071784 4.628938 0.116844 H 7.083762 14.541116 4.961786 0.143260 C -0.616557 9.733476 0.396177 -0.049610 C 2.554006 17.024861 14.503908 0.083822 C 1.616585 16.063163 14.175479 -0.060774 C 8.617893 16.318255 14.358103 0.159891 C 5.475838 8.973301 0.266573 -0.274495 C 6.390620 9.952855 0.634767 0.162618 C 5.885855 11.167095 1.365264 -0.512873 C 7.545477 15.371863 13.958980 -0.511173 C 1.971262 14.667808 13.626133 -0.168754 C 4.029731 16.866704 14.067966 -0.516203 C 0.402196 10.705378 0.854211 -0.156462 C 2.863408 20.494119 13.478855 -0.290788 C 1.925149 21.667544 13.525984 0.645296 C 5.620330 21.550201 13.743955 0.634018 C 5.132334 20.185456 14.299192 -0.305418 C 7.012769 5.111201 1.091328 -0.291898 C 6.064447 3.925021 1.101637 0.632976 C 1.435199 3.922471 0.997070 0.632633 C 0.948882 5.284664 0.419741 -0.294397 C 2.178367 3.979439 6.100242 -0.052497 C -0.240919 21.054474 7.459616 0.084681 C 7.206460 21.250895 8.456686 -0.059593 C 5.822968 21.281506 8.144457 0.159106 C 8.270763 4.247286 6.823376 -0.274915 C 9.185545 4.076374 5.790959 0.164658 C 8.680782 4.101884 4.374148 -0.514036 C 4.750551 21.409052 9.163618 -0.511943 C 7.561135 21.472825 9.939772 -0.169870 C 1.234806 20.756016 7.814555 -0.516331 C 3.197122 3.890157 5.029533 -0.153959 C 0.068481 18.432125 4.967677 -0.292963 C -0.869777 17.886228 3.927896 0.647032 C 2.825404 18.133668 3.920532 0.633387 C 2.337409 19.296889 4.824817 -0.305269 C 9.807695 6.892593 9.755675 -0.292127 C 8.859374 7.494610 10.777782 0.633117 C 4.230125 7.405328 10.832275 0.634374 C 3.743807 6.224251 9.941245 -0.295684 C 4.973303 11.796320 8.231351 -0.051556 C 5.348943 12.939134 7.492017 0.084494 C 4.411524 13.704412 6.823376 -0.060814 C 3.028032 13.418708 6.952980 0.160747 C 2.680900 12.288649 7.637822 -0.275238 C 3.595680 11.480005 8.302044 0.164422 C 3.090914 10.240256 8.988358 -0.512929 C 1.955617 14.237555 6.332941 -0.513663 C 4.766202 14.877837 5.889635 -0.169088 C 6.824668 13.395750 7.573019 -0.515875 C 5.992055 10.913700 8.844026 -0.155286 C 5.658339 12.092226 11.009008 -0.291829 C 4.720078 11.464698 12.001660 0.647909 C 8.415260 11.334601 11.791053 0.636443 C 7.927266 11.536125 10.331531 -0.303704 C 4.217838 13.505441 3.880767 -0.289777 C 3.269518 14.089603 2.848351 0.633324 C -1.359730 14.181436 2.898425 0.630426 C 6.538750 14.000320 4.366784 -0.293566 N 0.880970 11.853294 -0.017673 -0.066441 N -0.463118 5.182628 0.007364 -0.044699 N 3.675893 2.561126 4.471351 -0.065889 N 2.331806 5.918140 10.235800 -0.042284 N 6.470826 11.094815 10.274092 -0.066278 N 5.126750 14.408468 4.484606 -0.045389 O 2.170824 22.593529 14.310974 -0.541087 O 1.006176 21.659891 12.655573 -0.566698 O 5.174259 22.570571 14.259427 -0.515748 O 6.599676 21.471123 12.938346 -0.573650 O 6.325215 2.945467 0.324011 -0.555775 O 5.209197 3.907165 2.001504 -0.546794 O 0.952235 2.904652 0.509581 -0.517448 O 2.415382 3.976040 1.811516 -0.578516 O -0.624101 18.103057 2.733474 -0.542395 O 6.596048 17.136256 4.369729 -0.566323 O 2.379334 18.069895 2.779130 -0.516188 O 3.804748 17.475529 4.391821 -0.573095 O 9.120140 7.310943 12.014915 -0.556396 O 8.004125 8.282846 10.343313 -0.546405 O 3.747160 7.492059 11.957476 -0.517990 O 5.210309 8.083874 10.378660 -0.579129 O 4.965752 10.321884 12.411092 -0.542749 O 3.801104 12.222322 12.430238 -0.567437 O 7.969187 10.378004 12.416983 -0.517201 O 9.394605 12.071818 12.125373 -0.575149 O 3.530286 15.252825 2.388844 -0.556475 O 2.414268 13.319224 2.382953 -0.547675 O -1.842693 15.112524 2.260713 -0.516827 O -0.379547 13.449321 2.537595 -0.576974 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 Co 0.900925 13.821587 0.982931 0.928518 97.200701 0.19961121E+04 0.63462932E+05 15.863168 13.455110 0.939478 2.182241 0.994706 44.578649 115.055296 0.566435 0.340111 -1.211725 0.006420 0.133058 0.055080 0.144151 -0.017958 -0.000109 -0.134449 0.027310 0.105129 -0.138041 -0.003195 0.141235 18.609501 22.688347 0.395328 -0.108966 11.567056 3.971990 21.573099 2.809598 2 Co 2.301034 11.664605 13.744397 0.930009 95.729486 0.20138552E+04 0.64202166E+05 15.726229 13.542672 0.884732 2.165385 0.994206 44.686332 115.686805 0.562565 0.341517 -1.209848 0.000222 -0.127823 -0.050216 0.137333 0.019398 -0.004788 -0.137002 0.025407 0.095153 -0.139783 -0.003799 0.143582 18.250868 21.799820 -0.022214 -0.157956 11.594923 3.704548 21.357861 2.807986 3 Co 3.695851 2.443529 2.266457 0.929075 97.145459 0.19946404E+04 0.63401978E+05 15.854526 13.447738 0.942822 2.183210 0.994722 44.573188 115.013710 0.566765 0.339989 -1.211881 0.006162 -0.018326 -0.142609 0.143914 0.008829 0.015321 0.038318 -0.138341 -0.392914 -0.137840 -0.003056 0.140897 18.599018 22.675669 -0.294040 -0.284657 15.626396 -6.316985 17.494988 2.810137 4 Co 7.890908 23.076845 12.481491 0.928439 95.843177 0.20165446E+04 0.64309532E+05 15.737074 13.550264 0.890867 2.166764 0.994237 44.717223 115.787272 0.562496 0.341444 -1.209910 0.000384 0.020991 0.137113 0.138711 -0.014883 -0.014001 0.042199 -0.137547 -0.398121 -0.140178 -0.003389 0.143567 18.265397 21.818931 -0.128222 0.098597 15.720949 -6.086011 17.256309 2.804530 5 Co 6.490780 9.244119 11.478382 0.929184 97.087643 0.19931120E+04 0.63341241E+05 15.848687 13.442909 0.938861 2.182368 0.994781 44.557168 114.961257 0.566846 0.340006 -1.211867 0.006601 -0.114133 0.087516 0.143976 0.009056 -0.014996 0.095874 0.094502 0.308533 -0.138456 -0.003480 0.141936 18.591916 22.667222 -0.099500 0.398410 22.488563 2.346521 10.619963 2.809980 6 Co 5.095980 16.277020 3.229653 0.928318 95.885713 0.20177867E+04 0.64361714E+05 15.745091 13.557380 0.888566 2.165934 0.994305 44.719387 115.819832 0.562142 0.341592 -1.209728 -0.000630 0.107922 -0.086127 0.138077 -0.005528 0.020015 0.094475 0.099245 0.317186 -0.140089 -0.004012 0.144101 18.274530 21.829040 0.148675 0.061317 22.154836 2.376858 10.839715 2.805658 7 H 4.578664 9.113601 0.465398 0.116742 1.065814 0.77194235E+01 0.74499209E+02 1.668508 1.581402 -0.945809 2.425782 0.998898 3.366970 9.099787 0.522406 1.214873 -0.724094 -0.026643 0.002894 0.006693 0.027623 0.001883 -0.003365 0.007082 0.004463 -0.022176 -0.012139 0.005389 0.006751 1.699837 2.238602 -0.134673 -0.096119 1.582581 0.120077 1.278329 0.000022 8 H 4.945919 11.070160 1.536106 0.160526 0.978796 0.70144141E+01 0.66295798E+02 1.611775 1.532322 -0.842144 2.494671 0.999427 3.169682 8.562557 0.516264 1.255277 -0.716006 -0.011475 -0.004974 -0.001064 0.012551 0.000902 -0.001897 -0.000028 -0.001112 -0.008611 -0.003681 0.000982 0.002699 1.641778 2.189528 -0.014785 -0.117505 1.390888 0.102235 1.344916 0.000028 9 H 6.035944 11.947678 0.829173 0.178640 0.787855 0.57015806E+01 0.52124314E+02 1.493612 1.462290 -0.856112 2.508524 0.998784 3.235786 9.133481 0.476385 1.406382 -0.683166 0.004685 0.013148 -0.013744 0.019589 -0.001700 -0.003340 -0.003618 -0.003285 -0.005807 -0.006390 0.001776 0.004615 1.505475 1.315138 0.083126 -0.089459 1.763554 -0.274541 1.437733 -0.000136 10 H 6.352888 11.253826 2.201802 0.164221 1.046540 0.79589834E+01 0.77492040E+02 1.671522 1.621900 -0.993738 2.419581 0.998775 3.261457 8.887930 0.507557 1.239429 -0.719628 0.010768 -0.003324 0.011646 0.016206 -0.003860 0.004952 -0.003200 0.000294 0.016616 -0.006790 -0.002779 0.009569 1.684557 1.598605 0.035705 0.260210 1.454196 0.261958 2.000869 0.000050 11 H 7.739165 14.501997 14.310974 0.170387 0.864158 0.61160368E+01 0.56731546E+02 1.569003 1.497395 -0.949423 2.454833 0.998793 3.289299 9.260575 0.480306 1.374782 -0.689133 0.007167 -0.014447 0.009786 0.018864 -0.001481 0.001216 -0.002737 -0.005232 -0.015483 -0.005960 -0.000389 0.006348 1.607982 1.475955 -0.172852 0.102220 2.019054 -0.270005 1.328938 -0.000035 12 H 7.501038 15.325947 12.998730 0.167188 0.938995 0.69160860E+01 0.64185810E+02 1.483683 1.456818 -0.760063 2.532756 0.999969 2.944445 7.512469 0.573517 1.150751 -0.742573 0.005086 0.004320 -0.012666 0.014316 0.001389 -0.004191 -0.002344 0.001190 0.015612 -0.004177 -0.003619 0.007795 1.478336 1.319164 0.006088 0.103728 1.262889 0.108313 1.852954 0.000070 13 H 6.703643 15.677974 14.303610 0.163346 0.871141 0.59071927E+01 0.53739505E+02 1.514502 1.421181 -0.825494 2.506043 0.999645 3.136370 8.442814 0.525104 1.282179 -0.708833 -0.007344 0.007924 0.008631 0.013828 0.001071 -0.001368 0.001495 -0.003657 -0.001265 -0.003099 0.000314 0.002785 1.561498 2.120209 -0.215707 -0.193081 1.367746 0.087281 1.196538 0.000007 14 H 9.600591 14.320882 13.125389 0.118733 1.193274 0.92193583E+01 0.94061409E+02 1.875293 1.781439 -1.327454 2.245666 0.993653 3.796760 10.943812 0.465075 1.290840 -0.705252 -0.025433 -0.007540 -0.018552 0.032371 0.001977 0.002321 -0.005977 0.004513 0.019625 -0.008928 -0.000271 0.009199 1.937036 2.184341 0.241434 0.350580 1.845935 0.319569 1.780834 0.000042 15 H 2.720863 14.746887 13.014930 0.123167 1.196584 0.94479917E+01 0.96320541E+02 1.847236 1.783376 -1.034652 2.390077 0.996555 3.552997 10.009545 0.475937 1.262343 -0.714101 0.021192 0.004099 -0.023343 0.031793 -0.001079 -0.001662 -0.007881 0.006475 0.029573 -0.011390 -0.001523 0.012913 1.875278 2.085503 0.036230 -0.352881 1.705309 0.048813 1.835021 -0.000053 16 H 4.468255 16.236626 14.646767 0.156893 0.990620 0.71940623E+01 0.68586863E+02 1.626626 1.550386 -1.006069 2.405575 0.998702 3.340428 9.133323 0.512746 1.252959 -0.714646 -0.000088 -0.009537 0.012712 0.015892 -0.001677 0.004254 -0.002940 -0.001670 0.012482 -0.004937 -0.002526 0.007463 1.668248 1.608081 -0.259056 0.168628 1.992499 -0.357534 1.404165 0.000043 17 H 4.473287 17.716162 14.125404 0.157056 0.927542 0.62013437E+01 0.57351340E+02 1.594262 1.465125 -1.114610 2.362042 0.997556 3.365006 9.262403 0.510215 1.298061 -0.703620 0.000344 0.017752 0.001827 0.017850 -0.000957 -0.000056 -0.000286 -0.002066 -0.008231 -0.002764 -0.000027 0.002791 1.673880 1.497170 0.365812 -0.021213 2.334600 0.065463 1.189871 0.000090 18 H 4.063271 16.547839 13.162208 0.170193 0.930954 0.69283795E+01 0.64540779E+02 1.494853 1.475631 -0.761027 2.537790 0.999952 2.957921 7.642797 0.557890 1.178569 -0.735724 -0.005640 -0.002688 -0.014996 0.016246 0.000904 0.001621 0.002582 0.002028 0.018445 -0.004805 -0.002306 0.007111 1.482200 1.297857 0.029517 -0.037988 1.445710 0.221842 1.703031 0.000008 19 H 1.188690 10.192642 1.094273 0.110460 1.168631 0.91240899E+01 0.91671632E+02 1.781544 1.723381 -0.768587 2.505409 0.999184 3.437879 9.432460 0.499409 1.220688 -0.724351 0.023666 -0.019877 0.008331 0.032009 -0.004182 0.004548 -0.008862 -0.002213 -0.010706 -0.009973 -0.002287 0.012259 1.806810 2.092909 -0.280698 0.062913 1.835657 -0.004890 1.491863 0.000267 20 H 0.064288 11.098220 1.673075 0.115024 1.262633 0.98592651E+01 0.10168581E+03 1.912649 1.816568 -1.187105 2.307853 0.995896 3.704841 10.530452 0.473152 1.255134 -0.714449 -0.013315 0.011438 0.027206 0.032377 0.000488 0.000287 -0.002341 0.001379 0.031502 -0.006414 -0.004416 0.010831 1.964932 1.852643 -0.153503 -0.325344 1.893818 0.488674 2.148334 0.000567 21 H 2.347742 19.682925 13.349251 0.126184 1.194062 0.96228308E+01 0.98914541E+02 1.860435 1.811195 -1.104308 2.342003 0.997782 3.695196 10.578643 0.466112 1.278376 -0.709254 -0.014764 -0.019427 -0.003468 0.024646 -0.000047 0.007279 0.005940 0.004403 0.003960 -0.009217 -0.000933 0.010150 1.892181 1.801661 0.399137 0.021241 2.323127 -0.154089 1.551755 0.000798 22 H 3.456214 20.593605 12.717429 0.141620 0.953411 0.72454617E+01 0.69425274E+02 1.614884 1.583413 -0.801066 2.508786 0.999222 3.324761 9.210670 0.492607 1.297639 -0.706114 0.019086 0.004526 -0.020541 0.028402 -0.000258 -0.001635 -0.006134 0.005599 0.016708 -0.008394 -0.000117 0.008511 1.630932 1.758626 0.072634 -0.308494 1.347449 -0.180032 1.786722 -0.000034 23 H 5.210312 19.499258 13.617296 0.122650 1.137306 0.91106504E+01 0.91980092E+02 1.776434 1.744117 -1.032779 2.384984 0.997266 3.544213 9.914778 0.484539 1.252082 -0.716033 0.001850 -0.016152 -0.021606 0.027039 0.002239 0.001055 0.010346 0.010544 0.004194 -0.013353 0.003728 0.009625 1.785150 1.619734 0.033685 -0.046007 2.017272 0.234923 1.718443 0.001032 24 H 2.874036 11.419637 0.335793 0.143359 0.957491 0.72169543E+01 0.69945450E+02 1.691520 1.635437 -1.116901 2.365043 0.995613 3.581146 10.389866 0.454732 1.389776 -0.685559 0.015380 -0.005311 0.022112 0.027453 0.000867 -0.001359 -0.003506 0.015465 0.009922 -0.010306 0.003355 0.006951 1.724592 1.896878 -0.079671 0.395313 1.484152 -0.112660 1.792746 -0.000147 25 H 6.481173 5.922395 1.094273 0.122735 1.227797 0.97550124E+01 0.10093091E+03 1.914150 1.834690 -1.227114 2.282005 0.996720 3.826335 11.102742 0.457489 1.293984 -0.704899 -0.015142 0.019571 -0.003211 0.024952 -0.006536 -0.004595 0.002494 0.013242 0.008143 -0.010687 -0.000466 0.011154 1.966325 1.901419 -0.473192 0.078524 2.404119 -0.295074 1.593438 0.000941 26 H 7.524241 5.098446 1.914610 0.140610 0.999057 0.76416592E+01 0.74759012E+02 1.713029 1.660371 -1.022159 2.406424 0.996420 3.527203 10.117418 0.462782 1.352864 -0.693595 0.019034 -0.001236 0.020798 0.028220 0.000536 0.000112 -0.001285 0.005474 0.010320 -0.004713 0.001069 0.003644 1.742355 1.750487 -0.058345 0.377180 1.388309 -0.213419 2.088268 0.000076 27 H 1.042792 5.975964 1.092801 0.117079 1.202109 0.99523189E+01 0.10268055E+03 1.844683 1.826027 -1.009918 2.394527 0.997036 3.600932 10.169944 0.472521 1.256381 -0.715707 -0.001402 0.018955 0.019430 0.027181 -0.003058 0.000385 0.009362 0.006137 -0.002547 -0.011578 0.003227 0.008351 1.843884 1.619430 0.060655 0.051491 2.058618 0.193980 1.853604 0.001143 28 H 4.288819 14.032627 14.381667 0.143607 0.961980 0.73803203E+01 0.71969650E+02 1.699701 1.656606 -1.148211 2.349494 0.995608 3.612836 10.532927 0.450440 1.394423 -0.684612 0.016651 0.005915 -0.025115 0.030708 -0.003275 -0.004806 -0.003779 0.021957 0.004271 -0.013549 0.001075 0.012473 1.725830 1.751734 0.072494 -0.319563 1.600298 -0.147644 1.825459 -0.000267 29 H 7.373589 4.349323 6.602459 0.116938 1.065073 0.77120241E+01 0.74402397E+02 1.666948 1.580016 -0.903237 2.445010 0.999138 3.365346 9.090828 0.523000 1.213909 -0.724311 -0.026436 0.004393 -0.006030 0.027469 -0.003786 -0.000047 0.000476 0.017591 0.015936 -0.012244 0.005311 0.006932 1.698208 2.236126 -0.015878 0.164475 1.249489 0.071617 1.609008 0.000025 30 H 7.740846 4.298305 4.372675 0.160313 0.978071 0.70076851E+01 0.66209948E+02 1.610313 1.531083 -0.837049 2.496820 0.999425 3.168199 8.554428 0.516777 1.254453 -0.716192 -0.011695 0.001730 0.005064 0.012861 -0.002046 0.000152 0.002089 0.002685 0.002439 -0.003688 0.001026 0.002662 1.640221 2.186817 -0.094303 0.071664 1.267028 -0.031194 1.466819 0.000027 31 H 8.830869 3.247325 3.966188 0.179274 0.786253 0.56868767E+01 0.51955812E+02 1.491574 1.460412 -0.858333 2.507943 0.998790 3.231323 9.117592 0.476692 1.406398 -0.683171 0.004760 -0.018226 -0.004741 0.019425 -0.002056 0.003261 0.003536 -0.003198 -0.005101 -0.006367 0.001885 0.004482 1.503387 1.313644 -0.118787 -0.027212 1.753985 0.277686 1.442532 -0.000135 32 H 0.763016 4.782981 3.880767 0.164189 1.042543 0.79171120E+01 0.76949557E+02 1.663985 1.614967 -0.974777 2.427560 0.998817 3.254707 8.849291 0.510123 1.235355 -0.720531 0.010765 0.011790 -0.003132 0.016270 0.006232 0.000834 -0.002019 -0.008629 -0.010889 -0.006714 -0.002832 0.009546 1.676820 1.591721 0.206012 -0.159792 1.630029 -0.364935 1.808708 0.000053 33 H 4.944240 22.148820 9.740947 0.170211 0.864199 0.61153183E+01 0.56710819E+02 1.567574 1.496130 -0.931446 2.462522 0.998916 3.287748 9.248456 0.481181 1.372622 -0.689554 0.007027 0.015739 0.007521 0.018806 0.001952 0.000920 0.005951 -0.000023 0.001006 -0.005976 -0.000669 0.006645 1.606467 1.474721 0.174687 0.098430 1.733533 0.433114 1.611147 -0.000022 34 H 4.706111 20.600409 9.683509 0.167248 0.938318 0.69085677E+01 0.64088615E+02 1.481761 1.455015 -0.754455 2.534796 0.999975 2.943904 7.505661 0.574559 1.149154 -0.742947 0.004755 -0.013040 0.002586 0.014119 -0.004370 0.000781 -0.002391 -0.007287 -0.009416 -0.004277 -0.003550 0.007827 1.476402 1.317599 0.086567 -0.056957 1.609420 -0.308971 1.502186 0.000093 35 H 3.908718 21.554455 8.726204 0.164148 0.869801 0.58969427E+01 0.53633581E+02 1.514228 1.420964 -0.828829 2.504983 0.999607 3.134641 8.442617 0.524476 1.284016 -0.708439 -0.007117 0.003764 -0.010880 0.013535 -0.001622 -0.000248 0.000345 -0.000588 0.008338 -0.003038 0.000190 0.002849 1.561205 2.119776 -0.059338 0.283119 1.163626 0.030518 1.400214 0.000019 36 H 6.805664 21.212630 10.490591 0.119193 1.192587 0.92113775E+01 0.93941375E+02 1.872868 1.779316 -1.322540 2.247457 0.993653 3.793878 10.926318 0.465973 1.288881 -0.705657 -0.025119 -0.012300 0.015639 0.032043 0.001065 -0.002987 -0.002263 -0.009399 -0.023118 -0.009002 -0.000085 0.009087 1.934413 2.181200 0.182528 -0.383499 1.518694 -0.131391 2.103345 0.000057 37 H -0.074064 20.903969 10.176889 0.123161 1.197717 0.94565336E+01 0.96397464E+02 1.845520 1.781858 -1.039872 2.388000 0.996429 3.552867 9.997826 0.477229 1.259058 -0.714803 0.021044 -0.022367 0.007733 0.031670 -0.001061 0.001887 -0.004038 -0.013500 -0.030861 -0.011291 -0.001447 0.012738 1.873468 2.083255 -0.323097 0.144813 1.758775 -0.080495 1.778374 -0.000026 38 H 1.673331 21.572312 8.070818 0.156623 0.991203 0.71987166E+01 0.68633459E+02 1.626265 1.550097 -1.004337 2.405683 0.998699 3.341073 9.131377 0.513253 1.251681 -0.714921 -0.000274 0.015578 0.001900 0.015696 0.004666 -0.000841 -0.000861 -0.008609 -0.007423 -0.005180 -0.002530 0.007710 1.667849 1.607758 0.275431 0.139952 1.860320 0.433296 1.535469 0.000053 39 H 1.678362 20.381031 7.050183 0.157731 0.926478 0.61920643E+01 0.57230965E+02 1.591403 1.462777 -1.103798 2.366597 0.997620 3.360526 9.240358 0.511397 1.295842 -0.704082 0.000401 -0.007384 -0.016077 0.017696 0.000507 0.000948 0.002365 0.001610 0.002987 -0.002785 -0.000132 0.002916 1.670702 1.494488 -0.200669 -0.305197 1.416980 0.461539 2.100638 0.000088 40 H 1.268344 20.131039 8.543579 0.169822 0.931087 0.69288342E+01 0.64538795E+02 1.494139 1.474977 -0.757513 2.538906 0.999966 2.958626 7.641435 0.558475 1.177447 -0.735982 -0.005397 -0.011716 0.010072 0.016365 0.001047 -0.001621 -0.005676 -0.003575 0.001900 -0.004736 -0.002387 0.007124 1.481475 1.297305 -0.047645 -0.006514 1.446007 -0.222100 1.701113 0.000024 41 H 3.983616 4.354425 5.353544 0.110658 1.170975 0.91467788E+01 0.91962272E+02 1.784482 1.725962 -0.771889 2.504097 0.999153 3.439765 9.442731 0.498815 1.221308 -0.724215 0.023612 0.016962 0.013234 0.031943 0.005984 0.001342 0.007264 -0.005182 -0.019802 -0.010117 -0.002223 0.012339 1.809858 2.097134 0.195713 0.212328 1.584428 0.151930 1.748012 0.000274 42 H 2.859215 4.402893 4.279890 0.114105 1.264281 0.98717263E+01 0.10182787E+03 1.912947 1.816608 -1.178700 2.311031 0.995953 3.705732 10.527397 0.473666 1.253605 -0.714797 -0.013351 0.017929 -0.023705 0.032582 -0.000266 -0.000521 -0.006117 -0.012622 -0.011620 -0.006578 -0.004220 0.010798 1.965329 1.852538 -0.205239 0.296121 1.661689 -0.355120 2.381760 0.000578 43 H -0.447185 18.725481 5.734994 0.127117 1.194287 0.96257769E+01 0.98961974E+02 1.861475 1.812074 -1.108791 2.340601 0.997815 3.694767 10.581676 0.465722 1.279225 -0.709068 -0.014927 0.006620 0.018207 0.024457 0.006519 -0.003329 -0.004804 0.006051 0.010617 -0.009419 -0.000643 0.010062 1.893331 1.802775 -0.181601 -0.356736 1.879308 0.411614 1.997910 0.000787 44 H 0.661286 17.722968 5.262232 0.141970 0.954779 0.72634667E+01 0.69678898E+02 1.620216 1.588439 -0.805097 2.507955 0.999177 3.331127 9.250108 0.490140 1.302652 -0.705050 0.018936 -0.020108 0.006615 0.028402 -0.001176 0.000978 -0.001690 -0.007975 -0.023985 -0.008260 -0.000096 0.008356 1.636409 1.764802 -0.305047 0.091802 1.839280 -0.100722 1.305146 -0.000057 45 H 2.415386 19.049449 5.760031 0.122338 1.136887 0.91052091E+01 0.91897331E+02 1.774715 1.742566 -1.023735 2.388468 0.997341 3.543597 9.906589 0.485259 1.250604 -0.716354 0.002144 -0.010789 0.024964 0.027280 -0.000382 -0.002521 -0.008240 0.014001 0.014694 -0.013311 0.003737 0.009574 1.783386 1.618411 -0.056503 -0.006191 1.588397 0.011968 2.143350 0.001020 46 H 5.668961 3.084065 4.670176 0.143509 0.958804 0.72287566E+01 0.70075963E+02 1.691587 1.635580 -1.110207 2.367127 0.995680 3.582040 10.387603 0.455291 1.387751 -0.685932 0.015329 0.021692 -0.006616 0.027373 -0.001557 -0.000184 -0.003703 0.003009 -0.027185 -0.010128 0.003308 0.006820 1.724620 1.896859 0.381916 -0.128561 1.813108 -0.077152 1.463893 -0.000146 47 H 9.276099 6.489547 9.051687 0.122370 1.230771 0.97825962E+01 0.10127964E+03 1.916541 1.836668 -1.225641 2.282099 0.996782 3.830098 11.114219 0.457509 1.293119 -0.705073 -0.015120 -0.012768 -0.015135 0.024914 -0.000789 0.008037 -0.005835 0.007778 -0.009180 -0.010660 -0.000685 0.011345 1.968924 1.903889 0.305568 0.371694 2.054334 0.499942 1.948549 0.000954 48 H 1.934369 7.611954 9.355080 0.140705 1.000611 0.76574539E+01 0.74968223E+02 1.716425 1.663366 -1.025039 2.405114 0.996360 3.530629 10.138011 0.461733 1.354948 -0.693180 0.018913 0.018492 -0.009018 0.027946 -0.000142 -0.000803 -0.002752 -0.001729 -0.010101 -0.004568 0.000928 0.003640 1.745935 1.754063 0.357347 -0.138640 2.103029 -0.197206 1.380711 0.000088 49 H 3.837718 6.461487 9.006031 0.116866 1.204245 0.99741885E+01 0.10295336E+03 1.845923 1.827225 -1.009245 2.394346 0.997053 3.604744 10.180035 0.472722 1.255271 -0.715930 -0.001399 0.007646 -0.026132 0.027264 0.001728 0.002440 -0.005425 0.013075 0.018115 -0.011636 0.003189 0.008447 1.845119 1.620400 0.014254 -0.078263 1.738021 -0.008373 2.176937 0.001157 50 H 1.493895 22.444727 10.112087 0.143748 0.964241 0.74045099E+01 0.72280841E+02 1.703694 1.660346 -1.156698 2.345834 0.995493 3.620734 10.569198 0.449414 1.396151 -0.684246 0.016412 -0.024519 0.007328 0.030401 -0.002649 0.005419 -0.003859 0.008518 -0.035787 -0.013847 0.001236 0.012611 1.729954 1.755981 -0.314146 0.097364 1.901777 -0.023737 1.532106 -0.000250 51 H 1.783726 12.046311 7.659913 0.116861 1.065564 0.77177381E+01 0.74488263E+02 1.669335 1.582081 -0.951079 2.424093 0.998872 3.366363 9.102217 0.521807 1.216182 -0.723808 -0.026520 -0.007371 -0.000569 0.027531 0.001895 0.003425 -0.007488 0.005319 -0.020203 -0.012213 0.005325 0.006888 1.700733 2.240109 0.150784 -0.068689 1.458944 -0.191881 1.403148 0.000015 52 H 2.150978 10.140770 8.818989 0.160179 0.978126 0.70063614E+01 0.66178055E+02 1.608538 1.529439 -0.834631 2.497424 0.999457 3.167843 8.545354 0.517943 1.251996 -0.716719 -0.011722 0.003411 -0.003975 0.012839 0.001139 0.001691 -0.002080 0.002789 0.002667 -0.003690 0.000944 0.002745 1.638399 2.184301 0.108800 0.045834 1.442273 -0.070777 1.288623 0.000031 53 H 3.241001 10.314232 9.932408 0.178592 0.787544 0.56977986E+01 0.52073164E+02 1.492315 1.461088 -0.856206 2.508270 0.998799 3.233080 9.119851 0.477005 1.405001 -0.683438 0.004655 0.004982 0.018429 0.019650 0.003799 0.000233 -0.000110 0.003200 0.012969 -0.006289 0.001953 0.004335 1.504144 1.314108 0.035866 0.116483 1.280468 -0.003867 1.917856 -0.000129 54 H 3.557947 9.472428 8.645201 0.163719 1.044154 0.79348215E+01 0.77187571E+02 1.668139 1.618787 -0.991556 2.420630 0.998775 3.257403 8.868957 0.508420 1.238436 -0.719870 0.010793 -0.008519 -0.008683 0.016262 -0.002496 -0.005703 0.005353 -0.003087 0.005927 -0.006612 -0.003013 0.009625 1.681083 1.595366 -0.242318 -0.098893 2.086265 0.105457 1.361618 0.000061 55 H 2.149306 14.367653 5.403619 0.171155 0.862133 0.60973940E+01 0.56502946E+02 1.565058 1.493944 -0.943747 2.457503 0.998819 3.282818 9.231094 0.481530 1.372637 -0.689555 0.007225 -0.001356 -0.017159 0.018668 -0.000392 -0.001990 -0.003183 0.004879 0.015081 -0.006035 -0.000423 0.006457 1.603793 1.472546 -0.002138 -0.199887 1.264985 -0.163033 2.073848 -0.000044 56 H 1.911177 15.092115 6.773301 0.167882 0.936531 0.68921810E+01 0.63900002E+02 1.479916 1.453319 -0.750833 2.536446 0.999977 2.941393 7.497629 0.574864 1.149203 -0.742923 0.005277 0.008623 0.009957 0.014190 0.002620 0.003255 0.004820 -0.002972 0.002731 -0.004239 -0.003362 0.007601 1.474550 1.316196 -0.092415 -0.046409 1.793944 0.200351 1.313510 0.000062 57 H 1.113782 13.786042 6.425726 0.164040 0.869882 0.58971328E+01 0.53623746E+02 1.512770 1.419772 -0.822499 2.507403 0.999654 3.133826 8.433348 0.525487 1.281821 -0.708901 -0.007215 -0.011359 0.002273 0.013647 0.000350 0.001567 -0.002016 -0.003011 -0.000111 -0.002975 -0.000020 0.002995 1.559612 2.117151 0.274214 -0.089957 1.313463 -0.117493 1.248223 0.000002 58 H 4.010732 15.484957 5.839561 0.119363 1.191609 0.92030649E+01 0.93847903E+02 1.872996 1.779445 -1.329197 2.245111 0.993678 3.793093 10.928299 0.465528 1.290232 -0.705379 -0.025095 0.019705 0.002917 0.032040 -0.003040 0.000625 0.008090 0.000834 0.008443 -0.008924 -0.000171 0.009095 1.934563 2.181273 -0.423435 0.033718 2.071171 -0.187506 1.551244 0.000034 59 H 5.515803 15.367615 6.263721 0.122710 1.198597 0.94647978E+01 0.96495769E+02 1.845775 1.782103 -1.037957 2.388265 0.996464 3.554712 10.001373 0.477445 1.258304 -0.714962 0.021487 0.018007 0.015732 0.032147 0.002113 -0.000348 0.011750 -0.000888 0.009058 -0.011314 -0.001671 0.012984 1.873730 2.083509 0.286983 0.207461 1.843470 0.031731 1.694210 -0.000058 60 H 7.263194 13.209533 6.737955 0.157155 0.991085 0.71985377E+01 0.68643760E+02 1.627421 1.551090 -1.010388 2.403692 0.998720 3.341372 9.138399 0.512493 1.253317 -0.714558 -0.000196 -0.006175 -0.014546 0.015803 -0.002975 -0.003494 0.003786 -0.003302 0.007567 -0.004967 -0.002455 0.007422 1.669080 1.608806 -0.016563 -0.308995 1.242062 -0.075965 2.156373 0.000039 61 H 7.268223 12.921277 8.279952 0.157353 0.927836 0.62028300E+01 0.57356519E+02 1.593087 1.464126 -1.108336 2.364393 0.997591 3.363400 9.250966 0.511111 1.295980 -0.704050 0.000073 -0.010417 0.014342 0.017726 0.000570 -0.000730 -0.002199 0.002370 0.004065 -0.002987 0.000160 0.002828 1.672584 1.495983 -0.164371 0.327056 1.531646 -0.527864 1.990124 0.000082 62 H 6.858208 14.339592 7.749753 0.169854 0.931966 0.69375236E+01 0.64643363E+02 1.495497 1.476241 -0.757224 2.539209 0.999960 2.959580 7.646602 0.558014 1.177990 -0.735859 -0.005443 0.014638 0.005016 0.016403 -0.001899 -0.000028 0.003231 -0.007729 -0.011342 -0.004879 -0.002234 0.007113 1.482822 1.298283 0.018187 0.044582 1.831775 0.000623 1.318410 -0.000004 63 H 6.778550 10.962168 8.279952 0.110569 1.168941 0.91289355E+01 0.91750278E+02 1.783576 1.725260 -0.772281 2.504304 0.999184 3.437850 9.439897 0.498423 1.222701 -0.723912 0.023605 0.002869 -0.021435 0.032014 -0.001759 -0.005871 0.001708 0.010376 0.026642 -0.009953 -0.002252 0.012205 1.808888 2.095603 0.085818 -0.275024 1.575082 -0.146615 1.755978 0.000271 64 H 5.654147 10.008122 8.774805 0.114129 1.261313 0.98443993E+01 0.10147764E+03 1.910060 1.814198 -1.170337 2.314558 0.995974 3.703300 10.517622 0.473929 1.253751 -0.714762 -0.013388 -0.029882 -0.003873 0.032972 -0.000363 0.000373 0.008222 -0.008488 0.000017 -0.006486 -0.004127 0.010614 1.962229 1.850054 0.357938 0.029563 2.504334 -0.133935 1.532300 0.000584 65 H 5.142674 12.610064 10.371296 0.127004 1.194312 0.96285077E+01 0.99022044E+02 1.863678 1.814114 -1.120161 2.336101 0.997742 3.696183 10.596169 0.464656 1.281744 -0.708541 -0.014711 0.012457 -0.014782 0.024292 -0.006184 -0.003783 -0.001214 -0.004123 -0.020816 -0.009301 -0.000782 0.010083 1.895629 1.804863 -0.218582 0.336287 1.613539 -0.257717 2.268484 0.000781 66 H 6.251144 12.701897 11.475878 0.141359 0.956319 0.72765674E+01 0.69822313E+02 1.620531 1.588685 -0.796213 2.511025 0.999233 3.333044 9.250670 0.490747 1.300710 -0.705451 0.018943 0.015677 0.014304 0.028446 0.001541 0.000708 0.007849 0.002502 0.007279 -0.008322 -0.000143 0.008465 1.636758 1.765188 0.232172 0.218496 1.526165 0.281843 1.618922 -0.000057 67 H 8.005245 12.469763 10.078213 0.121482 1.138441 0.91188679E+01 0.92053661E+02 1.774943 1.742723 -1.020841 2.389469 0.997416 3.545905 9.908402 0.485801 1.248956 -0.716715 0.002057 0.027220 -0.003124 0.027475 -0.001941 0.001496 -0.002103 -0.004173 -0.039066 -0.013321 0.003683 0.009638 1.783619 1.618410 0.022872 0.052060 1.994922 -0.246386 1.737525 0.001017 68 H 8.463893 11.005533 9.721801 0.142880 0.959615 0.72374749E+01 0.70196163E+02 1.694088 1.637808 -1.117845 2.364069 0.995606 3.586175 10.409280 0.454370 1.389858 -0.685529 0.015272 -0.016605 -0.015564 0.027408 0.000579 0.001249 0.007101 0.008868 -0.009252 -0.010104 0.003457 0.006647 1.727254 1.899992 -0.303196 -0.267296 1.620341 0.190381 1.661430 -0.000146 69 H 3.686240 13.097293 4.581809 0.122472 1.234189 0.98197340E+01 0.10179492E+03 1.922820 1.842334 -1.238502 2.276529 0.996740 3.837124 11.154089 0.455839 1.296189 -0.704417 -0.014856 -0.006626 0.018333 0.024509 0.007338 -0.003629 0.003162 0.003255 -0.022521 -0.010751 -0.000560 0.011312 1.975582 1.909953 0.170190 -0.452504 1.546552 -0.205553 2.470242 0.000937 70 H 4.729310 12.798835 3.458080 0.140018 0.999274 0.76411281E+01 0.74741630E+02 1.712307 1.659490 -1.011738 2.410421 0.996545 3.526760 10.110511 0.463317 1.351521 -0.693868 0.019194 -0.017324 -0.011895 0.028461 -0.000584 0.000580 0.003941 0.000473 -0.004014 -0.004613 0.001023 0.003590 1.741709 1.749865 -0.297752 -0.239618 1.727669 0.410013 1.747593 0.000072 71 H 6.632659 13.071784 4.628938 0.116844 1.204446 0.99763838E+01 0.10298314E+03 1.846320 1.827591 -1.010439 2.394069 0.996960 3.604453 10.180036 0.472603 1.255499 -0.715887 -0.001547 -0.026537 0.006346 0.027329 0.001179 -0.002826 -0.003996 -0.003048 -0.030820 -0.011585 0.003309 0.008276 1.845506 1.620591 -0.075006 0.026785 2.075016 -0.186046 1.840910 0.001136 72 H 7.083762 14.541116 4.961786 0.143260 0.962972 0.73906455E+01 0.72102343E+02 1.701523 1.658279 -1.150330 2.348519 0.995600 3.616326 10.548698 0.449961 1.395289 -0.684441 0.016725 0.018740 0.017659 0.030705 0.005790 -0.000395 0.007839 0.015416 -0.014999 -0.013781 0.001334 0.012446 1.727719 1.753624 0.241044 0.223033 1.643074 0.171755 1.786461 -0.000278 73 C -0.616557 9.733476 0.396177 -0.049610 36.862768 0.45462167E+03 0.10701255E+05 9.466392 7.010304 0.198990 2.061780 0.999616 27.503815 76.588354 0.641899 0.405373 -1.082088 0.060096 0.054058 0.015168 0.082243 0.029242 0.009194 0.017938 -0.006910 -0.053169 -0.027311 -0.017159 0.044470 11.466541 12.470670 2.485523 -0.437669 16.306704 2.967543 5.622250 0.000985 74 C 2.554006 17.024861 14.503908 0.083822 35.572173 0.43036793E+03 0.10015638E+05 9.354927 6.919608 0.105246 2.034977 0.999497 26.664890 74.391815 0.630831 0.417210 -1.071842 0.083662 -0.012107 -0.022909 0.087583 -0.010744 -0.020839 -0.000210 0.070971 -0.117875 -0.043904 -0.017051 0.060954 11.254679 11.639591 1.830344 -0.755991 16.811107 2.871843 5.313339 0.000648 75 C 1.616585 16.063163 14.175479 -0.060774 38.476489 0.47030294E+03 0.11180812E+05 9.809850 7.177182 0.067379 2.015691 0.999482 27.984477 78.686056 0.627262 0.410735 -1.076978 0.030741 -0.067216 -0.012158 0.074906 -0.020742 -0.008408 0.026233 -0.046086 -0.027224 -0.026888 -0.021764 0.048652 12.057267 11.950446 0.791827 -0.181757 18.895131 2.562088 5.326226 0.001838 76 C 8.617893 16.318255 14.358103 0.159891 32.224386 0.38972510E+03 0.88662247E+04 8.833722 6.619731 -0.069461 1.987643 0.999246 25.737743 71.483477 0.638517 0.421651 -1.066766 -0.069296 -0.039905 -0.017298 0.081814 0.026027 0.011849 0.014346 -0.004205 -0.063047 -0.026572 -0.015519 0.042091 10.356465 11.836625 0.964493 0.415987 13.960495 3.074270 5.272275 0.000796 77 C 5.475838 8.973301 0.266573 -0.274495 37.096997 0.46433954E+03 0.11083395E+05 9.514395 7.100976 0.215293 2.020270 0.999905 31.044229 89.546052 0.630140 0.407222 -1.071549 -0.012613 0.007238 0.004325 0.015172 0.000944 -0.000908 0.001244 0.016260 -0.025015 -0.008727 -0.003661 0.012388 11.080598 10.778881 1.281966 0.080972 16.566402 3.993974 5.896511 0.000063 78 C 6.390620 9.952855 0.634767 0.162618 32.661206 0.39821968E+03 0.91053504E+04 8.958853 6.720263 0.039097 2.027434 0.999282 25.648626 71.336914 0.629870 0.425286 -1.064841 -0.047020 0.058680 0.028405 0.080381 -0.006781 -0.007043 0.025340 -0.051390 -0.039981 -0.026686 -0.018233 0.044919 10.508408 11.415507 0.430033 -0.942079 14.111082 3.808584 5.998635 0.000884 79 C 5.885855 11.167095 1.365264 -0.512873 27.888550 0.43652761E+03 0.10277089E+05 7.804810 6.740676 0.239813 2.041550 0.997915 31.864943 91.783562 0.666532 0.390325 -1.081151 0.022449 -0.052224 -0.039698 0.069334 -0.006595 -0.005292 0.007281 -0.014389 -0.029996 -0.013312 -0.004223 0.017535 8.518715 7.827768 -1.316380 -0.850728 10.459009 2.431234 7.269367 -0.000006 80 C 7.545477 15.371863 13.958980 -0.511173 28.112115 0.43071126E+03 0.10079343E+05 7.795280 6.665762 0.434110 2.099161 0.999347 31.517584 89.726821 0.676574 0.386852 -1.086457 0.044137 0.047882 0.026175 0.070184 0.014559 -0.003715 0.001739 -0.014067 -0.024636 -0.014643 -0.005641 0.020284 8.495175 10.210832 1.603243 1.026781 9.316542 0.791564 5.958150 0.000121 81 C 1.971262 14.667808 13.626133 -0.168754 28.708926 0.42441765E+03 0.10015503E+05 8.388875 6.972455 -0.396106 1.867912 0.996059 30.059745 89.384048 0.604251 0.429546 -1.045719 0.002667 0.006454 0.076576 0.076893 -0.008156 0.007300 -0.031461 0.025842 0.123148 -0.045669 -0.008408 0.054077 9.689117 7.758436 -1.369716 0.294440 13.625776 0.347901 7.683140 -0.001264 82 C 4.029731 16.866704 14.067966 -0.516203 28.795078 0.46440887E+03 0.11093763E+05 7.988577 7.000193 0.112709 1.988439 0.998346 32.561960 94.190792 0.648003 0.395686 -1.078468 -0.082583 0.015896 0.018436 0.086096 0.004248 -0.010193 -0.002864 0.010498 -0.015202 -0.010722 -0.004166 0.014887 8.478762 9.797667 -0.048203 -0.652618 10.078405 0.017138 5.560214 0.000172 83 C 0.402196 10.705378 0.854211 -0.156462 28.098534 0.39906959E+03 0.92838470E+04 8.276531 6.770348 -0.401046 1.868606 0.997072 29.662888 87.897460 0.611255 0.430729 -1.043830 -0.024212 0.028445 -0.084993 0.092839 -0.008308 0.009059 -0.041175 0.019689 0.043515 -0.045462 -0.000744 0.046206 9.569583 9.516239 3.362794 -0.584074 12.322806 -0.018648 6.869703 0.000830 84 C 2.863408 20.494119 13.478855 -0.290788 27.661432 0.44746488E+03 0.10669644E+05 8.063422 7.061316 -0.298689 1.885329 0.997459 30.936247 91.618084 0.614712 0.417872 -1.055933 0.049144 -0.008503 0.067155 0.083649 0.010819 0.018637 -0.027153 0.034744 0.115656 -0.050906 -0.000520 0.051426 8.868864 9.980926 -1.798295 1.548967 9.271527 -1.720730 7.354138 0.002106 85 C 1.925149 21.667544 13.525984 0.645296 21.011235 0.23705700E+03 0.48525130E+04 7.102864 5.520179 0.047853 2.085251 0.999696 21.641140 60.600064 0.620737 0.482042 -1.012573 -0.026841 0.034034 -0.014244 0.045625 0.036133 -0.069568 -0.054773 -0.002459 0.034360 -0.070139 -0.039466 0.109605 8.178301 9.133942 -2.249312 3.758791 7.479437 -0.098268 7.921525 0.001271 86 C 5.620330 21.550201 13.743955 0.634018 21.604070 0.24515582E+03 0.50551190E+04 7.221709 5.602527 -0.027390 2.056358 0.999464 21.883744 61.285828 0.618671 0.480128 -1.014683 0.028223 0.037192 -0.016750 0.049602 -0.000138 0.085471 -0.015373 0.046896 0.069593 -0.071192 -0.032915 0.104107 8.377809 9.491570 1.287605 -4.327963 7.928340 -0.776537 7.713517 -0.001361 87 C 5.132334 20.185456 14.299192 -0.305418 31.176082 0.49680667E+03 0.12123051E+05 8.688034 7.396832 -0.210429 1.899818 0.997817 31.718804 94.085744 0.607780 0.412986 -1.062275 -0.056313 0.001000 0.025661 0.061893 0.005664 -0.012678 0.011102 0.139851 -0.045935 -0.065253 -0.014150 0.079403 9.836344 12.589740 2.101926 -1.085655 9.832869 -1.246593 7.086424 0.002550 88 C 7.012769 5.111201 1.091328 -0.291898 28.061560 0.43484640E+03 0.10321354E+05 8.158607 6.958691 -0.373510 1.861491 0.997168 31.130213 92.756565 0.617952 0.417590 -1.053401 0.056353 -0.003526 -0.060437 0.082708 -0.018688 -0.011484 -0.021867 0.041210 0.085346 -0.049752 0.013283 0.036469 9.112223 10.228512 1.945333 -1.736660 9.365476 -2.052344 7.742681 0.002334 89 C 6.064447 3.925021 1.101637 0.632976 21.942689 0.24763220E+03 0.51177202E+04 7.294078 5.632308 0.070905 2.088460 0.999655 21.871096 61.268409 0.616935 0.480393 -1.014802 -0.027086 -0.041258 0.013497 0.051166 -0.032694 0.075444 -0.044690 0.008143 0.023257 -0.072691 -0.033345 0.106035 8.460228 9.482883 2.563439 -3.888144 7.856595 -0.286441 8.041206 0.002607 90 C 1.435199 3.922471 0.997070 0.632633 21.619138 0.24695266E+03 0.51046535E+04 7.254799 5.643496 -0.050651 2.051490 0.999562 21.911906 61.565010 0.612688 0.483631 -1.012210 0.027108 -0.038403 0.020401 0.051243 -0.002762 -0.087160 -0.011037 0.051926 0.072362 -0.071092 -0.035490 0.106583 8.389392 9.012132 -1.361676 4.285327 8.048847 -1.065863 8.107197 -0.000600 91 C 0.948882 5.284664 0.419741 -0.294397 29.608454 0.47449595E+03 0.11468187E+05 8.390258 7.229366 -0.280937 1.882426 0.997398 31.499203 93.567500 0.613543 0.413047 -1.060216 -0.063890 0.004866 -0.024347 0.068545 -0.011759 -0.001425 0.004858 0.113138 -0.048865 -0.050281 -0.015686 0.065967 9.367438 10.814609 -1.946682 1.307161 10.004859 -1.631390 7.282847 0.002209 92 C 2.178367 3.979439 6.100242 -0.052497 37.018931 0.45690604E+03 0.10770296E+05 9.497167 7.031518 0.191363 2.058513 0.999611 27.576945 76.888117 0.640328 0.405791 -1.081630 0.059891 -0.013497 -0.054721 0.082240 -0.006559 -0.030231 0.004190 0.031212 0.061899 -0.027413 -0.017498 0.044911 11.505121 12.511701 -1.627845 -1.942268 5.741789 3.156175 16.261874 0.000985 93 C -0.240919 21.054474 7.459616 0.084681 35.537266 0.42991908E+03 0.10002333E+05 9.347478 6.914958 0.103664 2.034786 0.999463 26.652039 74.339261 0.631201 0.417084 -1.071950 0.083852 -0.013930 0.021824 0.087758 -0.012924 0.019956 0.010413 0.088395 -0.066868 -0.044183 -0.017095 0.061279 11.244589 11.629134 -1.567548 -1.204307 5.696274 3.538730 16.408360 0.000656 94 C 7.206460 21.250895 8.456686 -0.059593 38.423931 0.46958382E+03 0.11159068E+05 9.800869 7.171404 0.068631 2.016384 0.999509 27.960040 78.592278 0.627574 0.410702 -1.077036 0.029385 0.022858 0.065462 0.075307 0.002944 0.022645 0.002430 0.005321 0.121486 -0.026519 -0.021910 0.048429 12.045408 11.939576 -0.552447 -0.594122 6.493907 4.589328 17.702742 0.001855 95 C 5.822968 21.281506 8.144457 0.159106 32.241937 0.38998942E+03 0.88737167E+04 8.836399 6.621676 -0.070684 1.987213 0.999224 25.747907 71.516998 0.638468 0.421613 -1.066793 -0.069876 0.005044 0.042877 0.082137 -0.002503 -0.029061 0.006947 0.032875 0.051370 -0.026414 -0.016219 0.042633 10.359534 11.841256 -0.122195 -1.044536 4.783783 2.226377 14.453564 0.000806 96 C 8.270763 4.247286 6.823376 -0.274915 37.107063 0.46452367E+03 0.11088712E+05 9.515769 7.102370 0.215071 2.020037 0.999905 31.049377 89.559966 0.630090 0.407221 -1.071567 -0.012619 -0.000337 -0.007799 0.014839 -0.001123 0.000066 0.000806 0.021292 -0.011324 -0.008944 -0.003648 0.012592 11.081804 10.780706 -0.571290 -1.152230 5.106341 2.624289 17.358363 0.000072 97 C 9.185545 4.076374 5.790959 0.164658 32.592610 0.39724663E+03 0.90779691E+04 8.948643 6.713643 0.039292 2.028016 0.999241 25.616111 71.237141 0.629927 0.425488 -1.064665 -0.046681 -0.004781 -0.065624 0.080675 -0.002684 0.009834 0.007034 0.004488 0.129604 -0.026783 -0.018549 0.045332 10.495050 11.403793 -1.029088 0.099556 4.723991 1.606326 15.357366 0.000878 98 C 8.680782 4.101884 4.374148 -0.514036 27.913875 0.43705997E+03 0.10291811E+05 7.809318 6.745255 0.241867 2.042023 0.997923 31.872905 91.788662 0.666298 0.390379 -1.081212 0.021557 -0.007616 0.064543 0.068473 -0.000954 0.008478 0.005272 0.009807 0.036088 -0.012883 -0.003983 0.016866 8.523803 7.832145 -0.079666 1.570869 5.962297 0.167733 11.776967 -0.000004 99 C 4.750551 21.409052 9.163618 -0.511943 28.120552 0.43087800E+03 0.10084186E+05 7.797869 6.668061 0.429858 2.098014 0.999346 31.521637 89.741555 0.676306 0.386969 -1.086379 0.045068 -0.001070 -0.054132 0.070445 -0.010023 -0.010404 0.007530 0.000704 0.025676 -0.014525 -0.005475 0.020000 8.498150 10.216130 0.087070 -1.903816 6.113188 1.059312 9.165133 0.000164 100 C 7.561135 21.472825 9.939772 -0.169870 28.705392 0.42438681E+03 0.10014793E+05 8.391071 6.974783 -0.390941 1.869589 0.996109 30.055826 89.378289 0.603803 0.429864 -1.045505 0.003167 0.063542 -0.043166 0.076882 0.010107 0.003465 -0.016534 -0.057861 -0.126896 -0.045879 -0.008488 0.054367 9.691546 7.759430 0.941512 1.040957 8.869896 2.401058 12.445311 -0.001237 101 C 1.234806 20.756016 7.814555 -0.516331 28.794683 0.46442075E+03 0.11094329E+05 7.990878 7.002896 0.105095 1.986371 0.998341 32.558495 94.187822 0.647503 0.395982 -1.078246 -0.082989 0.008674 -0.022441 0.086406 -0.010184 0.002676 0.001903 0.009314 -0.019331 -0.010375 -0.004118 0.014493 8.480870 9.801169 -0.540578 0.370912 6.676611 1.947945 8.964831 0.000188 102 C 3.197122 3.890157 5.029533 -0.153959 27.989892 0.39715858E+03 0.92272689E+04 8.251443 6.750982 -0.395465 1.871121 0.997108 29.587428 87.584085 0.612626 0.430330 -1.044190 -0.025973 -0.087771 0.017787 0.093245 0.011552 0.002528 0.006306 -0.040138 -0.131394 -0.044322 -0.001242 0.045565 9.538298 9.486845 -2.175583 -2.604518 8.222897 2.356938 10.905152 0.000841 103 C 0.068481 18.432125 4.967677 -0.292963 27.695921 0.44817464E+03 0.10690241E+05 8.065704 7.062905 -0.295249 1.885878 0.997408 30.965892 91.705907 0.615198 0.417398 -1.056288 0.049795 0.062063 -0.026280 0.083797 0.010683 -0.018322 -0.018413 -0.043903 -0.125906 -0.050975 0.000133 0.050843 8.871362 9.983973 2.237730 0.782533 9.325858 1.690566 7.304254 0.002095 104 C -0.869777 17.886228 3.927896 0.647032 21.008045 0.23701434E+03 0.48516505E+04 7.103878 5.521003 0.051214 2.086082 0.999701 21.638387 60.601769 0.620438 0.482273 -1.012404 -0.026663 -0.029010 -0.023609 0.045934 -0.078112 0.003573 0.019951 -0.061843 -0.142722 -0.069776 -0.039371 0.109147 8.179465 9.135783 4.380170 0.069074 7.895862 -0.142378 7.506751 0.001216 105 C 2.825404 18.133668 3.920532 0.633387 21.602244 0.24514162E+03 0.50545940E+04 7.219818 5.601303 -0.023505 2.057684 0.999464 21.884058 61.279001 0.618934 0.479946 -1.014811 0.027637 -0.032854 -0.024822 0.049592 0.074973 -0.042266 -0.017897 -0.010359 -0.099032 -0.071330 -0.033298 0.104627 8.375277 9.488035 -4.389943 1.048775 8.437237 0.480827 7.200559 -0.001413 106 C 2.337409 19.296889 4.824817 -0.305269 31.215607 0.49761595E+03 0.12149032E+05 8.700618 7.407685 -0.216040 1.897848 0.997854 31.748094 94.229498 0.606676 0.413525 -1.061815 -0.056304 0.020634 -0.013385 0.061441 -0.013797 0.001865 -0.025304 0.114048 -0.124587 -0.064776 -0.014861 0.079636 9.850770 12.609609 -1.995136 -1.280082 8.865625 1.817133 8.077076 0.002545 107 C 9.807695 6.892593 9.755675 -0.292127 27.994974 0.43355690E+03 0.10281966E+05 8.140231 6.943460 -0.364086 1.865036 0.997143 31.082121 92.540123 0.619354 0.417001 -1.053891 0.055461 -0.050238 0.032304 0.081506 -0.000376 0.021660 -0.016213 -0.024321 -0.113025 -0.049276 0.013525 0.035751 9.090482 10.202773 -2.462999 -0.812118 9.901603 1.722577 7.167071 0.002357 108 C 8.859374 7.494610 10.777782 0.633117 21.952645 0.24778684E+03 0.51219069E+04 7.297537 5.635038 0.073156 2.088854 0.999649 21.878254 61.301878 0.616603 0.480559 -1.014677 -0.026741 0.032237 0.028841 0.050854 0.081836 -0.009649 0.015350 -0.042656 -0.125788 -0.072997 -0.032805 0.105801 8.464293 9.488030 -4.651651 -0.275741 8.246582 0.062640 7.658266 0.002627 109 C 4.230125 7.405328 10.832275 0.634374 21.600703 0.24671206E+03 0.50985952E+04 7.251843 5.641455 -0.049583 2.052116 0.999577 21.901080 61.534251 0.612665 0.483752 -1.012115 0.027357 0.037325 0.023273 0.051800 -0.074006 0.045504 -0.021312 -0.004519 -0.094829 -0.070747 -0.035353 0.106100 8.385821 9.007037 4.389576 -0.963101 9.012756 0.507722 7.137670 -0.000586 110 C 3.743807 6.224251 9.941245 -0.295684 29.616933 0.47471361E+03 0.11475319E+05 8.391714 7.230591 -0.281308 1.882197 0.997383 31.515931 93.639656 0.613516 0.412997 -1.060196 -0.063424 -0.023942 0.007276 0.068181 0.004352 0.010069 -0.016240 0.094412 -0.108248 -0.050197 -0.016122 0.066319 9.368810 10.814825 2.103926 1.032058 9.378688 1.994012 7.912919 0.002230 111 C 4.973303 11.796320 8.231351 -0.051556 36.987431 0.45639194E+03 0.10754978E+05 9.491268 7.026909 0.193720 2.059336 0.999605 27.561879 76.830669 0.640638 0.405716 -1.081697 0.060816 -0.040734 0.039443 0.083148 -0.022701 0.020827 -0.021849 -0.001390 -0.032163 -0.027209 -0.017346 0.044555 11.498443 12.503909 -0.868323 2.380910 10.891693 -6.129884 11.099726 0.000980 112 C 5.348943 12.939134 7.492017 0.084494 35.550767 0.43008224E+03 0.10007070E+05 9.349908 6.916258 0.107946 2.036040 0.999493 26.657060 74.356574 0.631144 0.417083 -1.071952 0.083029 0.025970 0.000529 0.086997 0.023426 0.001027 -0.010066 0.088731 -0.063993 -0.043946 -0.016915 0.060861 11.248420 11.631535 -0.260580 1.961838 10.669228 -6.411330 11.444498 0.000636 113 C 4.411524 13.704412 6.823376 -0.060814 38.478751 0.47031296E+03 0.11181025E+05 9.809985 7.176853 0.069775 2.016552 0.999498 27.984737 78.684757 0.627334 0.410688 -1.077016 0.029650 0.045398 -0.052555 0.075512 0.018242 -0.014561 -0.028602 -0.041770 -0.014246 -0.027735 -0.021332 0.049067 12.058110 11.949813 -0.238649 0.776621 10.937243 -7.157661 13.287272 0.001821 114 C 3.028032 13.418708 6.952980 0.160747 32.222961 0.38968187E+03 0.88655288E+04 8.835595 6.620928 -0.069551 1.987621 0.999214 25.736440 71.495065 0.638194 0.421851 -1.066576 -0.069782 0.033944 -0.025907 0.081810 -0.023659 0.016583 -0.021828 0.007360 -0.024706 -0.026460 -0.015935 0.042394 10.358741 11.840446 -0.842156 0.626598 10.106935 -5.299657 9.128842 0.000780 115 C 2.680900 12.288649 7.637822 -0.275238 37.100305 0.46442569E+03 0.11085425E+05 9.512288 7.099352 0.213815 2.019696 0.999892 31.049188 89.546008 0.630547 0.406961 -1.071774 -0.013009 -0.007792 0.004685 0.015872 0.000172 0.001686 -0.002018 0.019323 -0.019821 -0.008590 -0.004520 0.013109 11.078012 10.779595 -0.710825 1.069756 12.017209 -6.613957 10.437230 0.000036 116 C 3.595680 11.480005 8.302044 0.164422 32.602225 0.39737150E+03 0.90816082E+04 8.951249 6.715301 0.041933 2.028761 0.999267 25.618383 71.248393 0.629759 0.425565 -1.064609 -0.046405 -0.054886 0.037510 0.081073 0.010250 -0.002632 -0.032988 -0.039065 -0.001058 -0.027236 -0.018405 0.045641 10.498638 11.407311 0.599442 0.843427 11.312279 -5.409923 8.776324 0.000875 117 C 3.090914 10.240256 8.988358 -0.512929 27.892155 0.43661306E+03 0.10278578E+05 7.804012 6.740664 0.244877 2.042991 0.997941 31.860867 91.739566 0.666699 0.390247 -1.081312 0.022195 0.059036 -0.025573 0.068058 0.007422 -0.003599 -0.012504 -0.003341 0.000070 -0.012409 -0.004363 0.016773 8.517745 7.825372 1.396459 -0.715572 10.171927 -2.597795 7.555937 0.000010 118 C 1.955617 14.237555 6.332941 -0.513663 28.158333 0.43164599E+03 0.10106511E+05 7.805534 6.675090 0.429334 2.097617 0.999347 31.545035 89.823212 0.675795 0.387095 -1.086306 0.043983 -0.046865 0.028608 0.070351 -0.004043 0.014608 -0.009550 -0.001761 0.015001 -0.015013 -0.005587 0.020600 8.506712 10.228660 -1.696828 0.879305 7.491730 -1.854131 7.799748 0.000092 119 C 4.766202 14.877837 5.889635 -0.169088 28.717549 0.42458699E+03 0.10021066E+05 8.393800 6.976689 -0.398081 1.867439 0.996041 30.067710 89.431285 0.603664 0.429896 -1.045447 0.003522 -0.069343 -0.034078 0.077345 -0.002017 -0.010812 0.048083 -0.002821 0.037483 -0.045808 -0.008372 0.054180 9.695184 7.761068 0.431071 -1.336150 9.475675 -2.750725 11.848810 -0.001288 120 C 6.824668 13.395750 7.573019 -0.515875 28.768475 0.46385080E+03 0.11076899E+05 7.983157 6.995830 0.110751 1.988161 0.998342 32.542891 94.115005 0.648238 0.395668 -1.078500 -0.083666 -0.023815 0.004947 0.087130 0.007073 0.008531 0.000691 0.015182 -0.003348 -0.010759 -0.004369 0.015128 8.472548 9.789067 0.589263 0.282792 6.700694 -1.962526 8.927883 0.000145 121 C 5.992055 10.913700 8.844026 -0.155286 28.074320 0.39864215E+03 0.92712308E+04 8.270971 6.766067 -0.398151 1.869663 0.997073 29.644875 87.825617 0.611549 0.430646 -1.043902 -0.024864 0.058930 0.067223 0.092789 -0.003194 -0.011223 0.034047 0.031114 0.079851 -0.045123 -0.000711 0.045835 9.562706 9.510082 -1.175033 3.200111 8.210710 -2.349844 10.967324 0.000850 122 C 5.658339 12.092226 11.009008 -0.291829 27.671095 0.44769788E+03 0.10676429E+05 8.061930 7.059831 -0.293958 1.886447 0.997441 30.950069 91.659823 0.615220 0.417479 -1.056197 0.050670 -0.053638 -0.040591 0.084215 -0.021442 -0.000313 0.046345 0.003080 0.017154 -0.051165 -0.000327 0.051491 8.866798 9.976690 -0.440428 -2.325678 6.343241 0.029507 10.280462 0.002090 123 C 4.720078 11.464698 12.001660 0.647909 20.983772 0.23670581E+03 0.48436085E+04 7.097802 5.516921 0.050087 2.086135 0.999697 21.622746 60.541087 0.620769 0.482187 -1.012480 -0.026946 -0.005523 0.036645 0.045820 0.042047 0.065792 0.034200 0.030787 0.141616 -0.069988 -0.039172 0.109160 8.171838 9.125844 -2.127425 -3.823086 7.721201 0.238604 7.668469 0.001255 124 C 8.415260 11.334601 11.791053 0.636443 21.547658 0.24442828E+03 0.50360974E+04 7.208208 5.593415 -0.025433 2.057713 0.999499 21.847304 61.148415 0.619341 0.479992 -1.014811 0.028607 -0.003554 0.041397 0.050445 -0.073694 -0.043209 0.032402 0.014494 -0.020864 -0.071134 -0.032562 0.103696 8.360862 9.470423 3.097221 3.269464 7.082395 0.293722 8.529770 -0.001386 125 C 7.927266 11.536125 10.331531 -0.303704 31.151756 0.49636411E+03 0.12110287E+05 8.687120 7.396814 -0.213023 1.899231 0.997818 31.704275 94.053631 0.607340 0.413352 -1.061975 -0.056520 -0.021436 -0.013010 0.061833 0.008205 0.010647 0.014439 0.095510 -0.180703 -0.065096 -0.014491 0.079587 9.834584 12.586851 -0.112294 2.360417 6.692428 -0.565150 10.224472 0.002548 126 C 4.217838 13.505441 3.880767 -0.289777 27.965381 0.43296318E+03 0.10264722E+05 8.135685 6.939503 -0.370838 1.863049 0.997155 31.062427 92.477655 0.619402 0.417097 -1.053794 0.056205 0.053711 0.026658 0.082186 0.019518 -0.009687 0.037595 0.013177 -0.000558 -0.048994 0.013040 0.035954 9.085454 10.196048 0.529639 2.535054 6.354659 0.320379 10.705654 0.002330 127 C 3.269518 14.089603 2.848351 0.633324 21.923964 0.24739850E+03 0.51116911E+04 7.290733 5.630208 0.072454 2.089062 0.999602 21.859262 61.228366 0.616958 0.480489 -1.014750 -0.028500 0.009251 -0.042742 0.052199 -0.049110 -0.065801 0.029405 0.034314 0.103285 -0.072531 -0.033333 0.105864 8.456065 9.476816 2.084711 4.161477 7.744169 0.222704 8.147210 0.002599 128 C -1.359730 14.181436 2.898425 0.630426 21.668832 0.24762375E+03 0.51220318E+04 7.265179 5.650697 -0.048546 2.051722 0.999553 21.944770 61.679744 0.612369 0.483552 -1.012245 0.026853 0.001843 -0.043440 0.051103 0.077445 0.041434 0.032901 0.013432 -0.039146 -0.071558 -0.035840 0.107398 8.402277 9.026287 -3.035649 -3.329275 7.179311 0.560412 9.001235 -0.000620 129 C 6.538750 14.000320 4.366784 -0.293566 29.574958 0.47384612E+03 0.11448841E+05 8.383358 7.223575 -0.278974 1.883053 0.997384 31.484958 93.517883 0.613880 0.412951 -1.060251 -0.063919 0.019252 0.016577 0.068782 0.006692 -0.009641 0.011266 0.085597 -0.132920 -0.049953 -0.016220 0.066174 9.359246 10.802793 -0.157972 -2.336172 6.546812 -0.361937 10.728134 0.002188 130 N 0.880970 11.853294 -0.017673 -0.066441 30.898807 0.46987839E+03 0.11082306E+05 8.638671 7.305094 -0.164457 1.988903 0.997635 26.123496 71.340185 0.609767 0.425890 -1.075538 0.006393 -0.152321 -0.111230 0.188718 0.017109 0.011698 -0.116698 0.194242 0.025167 -0.176999 0.082442 0.094557 9.996394 12.258816 2.007219 -0.174205 9.601652 -2.107066 8.128714 0.040802 131 N -0.463118 5.182628 0.007364 -0.044699 28.402219 0.42716531E+03 0.98955758E+04 8.383332 7.155584 -0.254691 1.957528 0.997659 26.170510 72.200062 0.588214 0.449496 -1.054923 0.006055 0.143325 0.096799 0.173057 -0.011438 -0.006189 -0.111805 0.207761 0.075822 -0.178636 0.086765 0.091872 9.498823 11.298001 -0.990649 -0.420762 8.661781 -2.280126 8.536686 0.043592 132 N 3.675893 2.561126 4.471351 -0.065889 30.870544 0.46943789E+03 0.11065847E+05 8.620640 7.291375 -0.156278 1.991941 0.997675 26.084601 71.141447 0.611826 0.424690 -1.076635 0.006284 -0.020634 0.187701 0.188937 0.001914 -0.020566 0.010528 0.010300 -0.526135 -0.177382 0.082869 0.094513 9.973988 12.229650 -1.149256 -1.646613 10.301123 1.684721 7.391190 0.040845 133 N 2.331806 5.918140 10.235800 -0.042284 28.333185 0.42593554E+03 0.98640973E+04 8.388558 7.160366 -0.272368 1.952943 0.997597 26.152462 72.237833 0.585915 0.451396 -1.053371 0.006270 0.012587 -0.172015 0.172589 0.000446 0.012761 -0.005069 0.004199 -0.535233 -0.179111 0.087194 0.091917 9.504807 11.305866 0.130463 1.069359 10.547560 1.194705 6.660994 0.043522 134 N 6.470826 11.094815 10.274092 -0.066278 30.864239 0.46931690E+03 0.11063923E+05 8.625850 7.295600 -0.162902 1.989988 0.997600 26.090321 71.194531 0.610908 0.425292 -1.076094 0.005756 0.172195 -0.076142 0.188366 -0.018765 0.009089 0.106216 0.212878 0.080530 -0.177199 0.082537 0.094662 9.980277 12.236423 -0.852500 1.820422 6.663270 0.415690 11.041137 0.040906 135 N 5.126750 14.408468 4.484606 -0.045389 28.407089 0.42733019E+03 0.99037499E+04 8.398118 7.168170 -0.265573 1.954344 0.997623 26.196640 72.369153 0.586119 0.450904 -1.053736 0.006450 -0.155005 0.075261 0.172431 0.010727 -0.007235 0.117100 0.198727 0.047674 -0.178641 0.086529 0.092112 9.516203 11.319667 0.862175 -0.651076 6.604786 1.084632 10.624156 0.043527 136 O 2.170824 22.593529 14.310974 -0.541087 31.430870 0.52569917E+03 0.12573305E+05 7.840657 7.095670 0.373423 2.161802 0.998928 27.607159 72.504690 0.713039 0.359154 -1.138283 -0.001477 0.018970 -0.021753 0.028900 0.068905 -0.026127 0.010689 -0.024260 0.121049 -0.095480 0.039045 0.056435 8.296178 7.235964 0.414113 2.521971 7.787726 2.163802 9.864843 0.034234 137 O 1.006176 21.659891 12.655573 -0.566698 41.525444 0.55166836E+03 0.13318458E+05 9.544245 7.234970 0.371793 2.169944 0.997303 27.558539 72.078498 0.713023 0.355817 -1.144024 0.011365 0.019020 0.014709 0.026594 0.016753 0.026933 -0.038284 0.107960 0.006171 -0.079850 0.015291 0.064558 11.551340 14.927079 -3.220425 7.243269 7.452242 -2.832986 12.274700 0.035818 138 O 5.174259 22.570571 14.259427 -0.515748 30.602418 0.50748722E+03 0.12044184E+05 7.742695 7.007786 0.220910 2.125692 0.997711 27.150392 71.280319 0.711191 0.362884 -1.134123 0.021676 0.013667 -0.012150 0.028359 -0.045405 0.038074 0.026711 0.035929 0.057622 -0.078305 0.024138 0.054167 8.189780 8.044576 -0.912629 -2.650722 8.256171 1.392181 8.268592 0.032050 139 O 6.599676 21.471123 12.938346 -0.573650 39.691149 0.53928260E+03 0.12926888E+05 9.191329 7.101290 0.630316 2.246425 0.998955 27.588437 71.558329 0.728684 0.350662 -1.149880 -0.004769 0.015925 0.019721 0.025793 -0.004426 -0.027581 -0.013815 0.107806 0.082138 -0.070224 0.007903 0.062321 11.014901 14.504820 2.395223 -6.862958 6.932574 -2.183681 11.607311 0.034683 140 O 6.325215 2.945467 0.324011 -0.555775 32.117276 0.54495123E+03 0.13128188E+05 7.909075 7.183693 0.443962 2.178007 0.999251 27.874392 73.046892 0.715962 0.355115 -1.143532 -0.005639 -0.021014 0.021977 0.030925 -0.069384 0.023441 0.024513 -0.024493 0.109582 -0.097223 0.043530 0.053693 8.340711 7.382722 -0.234155 -2.409750 7.821214 2.259909 9.818196 0.037587 141 O 5.209197 3.907165 2.001504 -0.546794 38.696541 0.50637533E+03 0.11980798E+05 9.114092 6.936303 0.434391 2.195246 0.997420 27.173744 70.644352 0.726571 0.356299 -1.142219 0.014844 -0.024812 -0.014741 0.032454 -0.016238 -0.016357 -0.039971 0.102838 0.021716 -0.078342 0.024713 0.053629 11.016703 14.543472 3.257409 -6.713055 7.175802 -2.727880 11.330835 0.034256 142 O 0.952235 2.904652 0.509581 -0.517448 30.261035 0.50856949E+03 0.12076019E+05 7.678864 7.011942 0.327321 2.159573 0.998131 27.179995 71.370819 0.711500 0.362541 -1.134418 0.020269 -0.012253 0.010965 0.026100 0.044731 -0.040471 0.030043 0.044410 0.053549 -0.081589 0.024036 0.057552 8.090112 7.668630 0.972262 2.593949 8.169401 1.304973 8.432304 0.032434 143 O 2.415382 3.976040 1.811516 -0.578516 40.258829 0.55248242E+03 0.13339008E+05 9.288651 7.207253 0.438172 2.180502 0.998276 27.865544 72.812181 0.719530 0.352576 -1.146990 -0.012271 -0.019384 -0.017363 0.028772 -0.002462 0.026992 -0.013148 0.108889 0.084221 -0.070252 0.007535 0.062717 11.005163 14.420361 -2.622277 6.340510 7.005631 -2.309889 11.589496 0.036766 144 O -0.624101 18.103057 2.733474 -0.542395 31.440674 0.52592798E+03 0.12579912E+05 7.841466 7.096451 0.375002 2.162158 0.998897 27.614876 72.523800 0.713128 0.359077 -1.138365 -0.000912 -0.028197 -0.007211 0.029119 -0.057413 -0.045775 -0.026191 -0.050991 0.037688 -0.094911 0.037973 0.056937 8.296999 7.236422 1.977039 -1.619478 7.471878 -1.981635 10.182697 0.034320 145 O 6.596048 17.136256 4.369729 -0.566323 41.456669 0.55060826E+03 0.13285736E+05 9.531920 7.226522 0.375976 2.171658 0.997370 27.537008 71.989797 0.713700 0.355670 -1.144206 0.011240 0.002765 -0.024288 0.026905 0.015040 -0.027823 -0.005527 0.032564 -0.220258 -0.079327 0.014779 0.064548 11.535576 14.907190 7.870751 -0.832157 13.502365 -0.671246 6.197172 0.035835 146 O 2.379334 18.069895 2.779130 -0.516188 30.626404 0.50800355E+03 0.12059822E+05 7.747717 7.012212 0.271115 2.141673 0.997823 27.160605 71.323295 0.710816 0.362973 -1.134024 0.021104 -0.017551 -0.006058 0.028109 0.055499 0.019943 -0.033887 0.024353 0.018950 -0.077985 0.023397 0.054587 8.195224 8.049691 -1.840924 2.117308 7.064773 -0.702289 9.471206 0.032029 147 O 3.804748 17.475529 4.391821 -0.573095 39.673668 0.53898464E+03 0.12917875E+05 9.188583 7.099210 0.630342 2.246329 0.998975 27.582033 71.534994 0.728814 0.350651 -1.149897 -0.005618 0.009543 -0.024098 0.026521 -0.021682 0.017712 -0.034236 0.024669 -0.167008 -0.070137 0.007810 0.062326 11.011551 14.499494 -7.138999 1.357265 12.326533 -0.932564 6.208625 0.034731 148 O 9.120140 7.310943 12.014915 -0.556396 32.150807 0.54565960E+03 0.13149997E+05 7.915769 7.189379 0.437840 2.176030 0.999209 27.885711 73.098353 0.715501 0.355216 -1.143410 -0.004931 0.029219 0.007947 0.030679 0.054881 0.048421 -0.030465 -0.034752 0.075573 -0.096866 0.043416 0.053450 8.348169 7.390241 -1.973066 1.409468 7.369019 -1.997318 10.285247 0.037491 149 O 8.004125 8.282846 10.343313 -0.546405 38.649642 0.50568753E+03 0.11960251E+05 9.106411 6.931236 0.432900 2.195110 0.997447 27.158406 70.587836 0.726905 0.356263 -1.142268 0.014902 -0.000888 0.029820 0.033348 -0.006599 0.022467 -0.006802 0.021428 -0.221738 -0.078226 0.024375 0.053851 11.006691 14.529769 -7.434271 0.536974 12.642307 -0.436596 5.847995 0.034234 150 O 3.747160 7.492059 11.957476 -0.517990 30.284202 0.50906853E+03 0.12091132E+05 7.683742 7.016224 0.330611 2.160430 0.998145 27.187389 71.405642 0.711137 0.362628 -1.134321 0.019947 0.015357 0.005702 0.025812 -0.057271 -0.018395 -0.035895 0.032899 0.021174 -0.081099 0.023760 0.057339 8.095519 7.673766 1.762330 -2.140597 7.241906 -0.766925 9.370886 0.032285 151 O 5.210309 8.083874 10.378660 -0.579129 40.260623 0.55255259E+03 0.13340988E+05 9.288879 7.207578 0.438268 2.180584 0.998278 27.865662 72.810825 0.719541 0.352563 -1.147013 -0.011380 -0.004771 0.025540 0.028364 0.024465 -0.011163 -0.034783 0.024167 -0.166310 -0.069639 0.007491 0.062147 11.005427 14.419534 6.802628 -0.899468 12.445414 -0.830266 6.151334 0.036774 152 O 4.965752 10.321884 12.411092 -0.542749 31.484386 0.52687537E+03 0.12608790E+05 7.850391 7.104261 0.372514 2.161019 0.998909 27.631934 72.596752 0.712491 0.359221 -1.138202 -0.000903 0.007536 0.028257 0.029259 -0.011012 0.072990 0.016175 -0.068374 -0.015591 -0.095252 0.037898 0.057354 8.306720 7.245186 -2.394231 -0.904362 11.233881 -0.182859 6.441093 0.034323 153 O 3.801104 12.222322 12.430238 -0.567437 41.479864 0.55106947E+03 0.13299145E+05 9.533252 7.227982 0.378022 2.171930 0.997287 27.553814 72.031002 0.713887 0.355516 -1.144373 0.010709 -0.021775 0.009491 0.026056 -0.030957 0.001582 0.043468 0.097144 -0.022936 -0.078990 0.015541 0.063449 11.536621 14.907882 -4.656345 -6.400400 8.606177 3.499005 11.095804 0.035897 154 O 7.969187 10.378004 12.416983 -0.517201 30.672621 0.50898201E+03 0.12089000E+05 7.755958 7.019308 0.225139 2.126270 0.997663 27.181610 71.398649 0.710396 0.363009 -1.133983 0.021168 0.003138 0.018315 0.028166 -0.010337 -0.058180 0.007290 -0.021504 -0.116820 -0.077983 0.023603 0.054380 8.204447 8.060287 2.758061 0.537784 9.487569 -0.690730 7.065483 0.032066 155 O 9.394605 12.071818 12.125373 -0.575149 39.718264 0.53981203E+03 0.12942633E+05 9.195245 7.104681 0.628604 2.245650 0.998959 27.600927 71.597015 0.728531 0.350653 -1.149898 -0.003790 -0.024636 0.003738 0.025204 0.025198 0.009769 0.047973 0.047193 -0.094322 -0.069661 0.008554 0.061107 11.019290 14.509416 4.748212 5.507503 8.552155 3.117556 9.996298 0.034724 156 O 3.530286 15.252825 2.388844 -0.556475 32.159342 0.54583790E+03 0.13155281E+05 7.916915 7.190270 0.439896 2.176561 0.999229 27.890863 73.113000 0.715503 0.355188 -1.143440 -0.005225 -0.008598 -0.029461 0.031131 0.013960 -0.071493 0.006297 -0.077386 -0.049956 -0.096807 0.043699 0.053107 8.349559 7.391708 2.208217 1.004423 11.287627 -0.263942 6.369342 0.037527 157 O 2.414268 13.319224 2.382953 -0.547675 38.723809 0.50685326E+03 0.11994946E+05 9.118060 6.939449 0.439626 2.196585 0.997451 27.185068 70.682374 0.726425 0.356286 -1.142229 0.014571 0.024995 -0.014580 0.032399 0.022457 -0.005794 0.046564 0.090913 -0.014658 -0.078080 0.024281 0.053800 11.021551 14.549595 4.187676 6.180399 7.933908 3.165053 10.581151 0.034263 158 O -1.842693 15.112524 2.260713 -0.516827 30.249717 0.50831875E+03 0.12068860E+05 7.677590 7.010824 0.323189 2.158366 0.998109 27.172852 71.353954 0.711447 0.362605 -1.134342 0.019380 -0.003514 -0.015636 0.025148 0.012628 0.058111 0.006414 -0.019074 -0.133774 -0.080731 0.023882 0.056848 8.088660 7.667181 -2.731666 -0.454825 9.494761 -0.538883 7.104038 0.032316 159 O -0.379547 13.449321 2.537595 -0.576974 40.190715 0.55132711E+03 0.13303923E+05 9.278097 7.199478 0.437839 2.180797 0.998257 27.838773 72.718530 0.719966 0.352553 -1.147029 -0.012947 0.025898 -0.007977 0.030033 -0.022834 -0.016138 0.048550 0.047737 -0.098137 -0.070285 0.006748 0.063537 10.992227 14.402796 -4.175041 -5.433628 8.434571 3.136621 10.139315 0.036725 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 17.996431 The total net atomic charge of the unit cell is -0.000007 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 62319 The rms potential error without charges in kcal/mol is= 9.54834 The rms potential error with partial charges in kcal/mol is= 2.08596 The RRMSE value at monopole order= 0.21846 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.07403 The RRMSE value at monopole order with cloud penetration is= 0.21721 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32331 The RRMSE value at dipole order= 0.03386 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33899 The RRMSE value at dipole order with cloud penetration= 0.03550 ****************************************************** 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.