170 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.618700 0.000000 0.000000 }, { -0.145246 13.892641 0.000000 }, { -0.137464 -2.417423 17.063562 }] Sm 7.276920 12.475108 0.243668 2.128690 Sm 2.059070 -0.999890 16.819894 2.129998 H 6.845641 9.430443 7.108680 0.125243 H 5.668054 9.298113 9.297935 0.125644 H 4.351814 5.407679 12.596321 0.140783 H 4.407263 2.913720 12.441043 0.129615 H 7.198439 -0.567672 9.518055 0.124016 H 8.834073 -0.366326 7.635944 0.128298 H 0.743923 3.633671 4.446764 0.131242 H 0.252782 6.038016 4.293192 0.142474 H 3.564958 8.366386 10.265439 0.116690 H 2.714789 9.980177 11.710723 0.098896 H 3.749946 10.371368 13.783945 0.121874 H 6.395067 7.406255 13.002434 0.127755 H 4.339500 0.148105 9.466864 0.112916 H 2.852502 -1.258582 10.599885 0.101260 H 3.007910 -1.497291 12.922236 0.116627 H 6.137312 1.077373 12.978545 0.130663 H 1.746291 0.923073 7.105267 0.110560 H 3.130110 -0.309396 5.665103 0.101018 H 2.348999 13.229094 3.438308 0.120345 H 8.635768 1.286806 4.125969 0.124448 H -0.020319 9.250480 6.613837 0.106630 H 0.234519 11.095290 5.202680 0.103995 H 8.866915 11.116411 3.102156 0.104845 H 7.377472 7.413668 3.781285 0.123468 H 2.490349 2.044775 9.954882 0.125038 H 3.667936 2.177105 7.765627 0.125658 H 4.984176 6.067539 4.467241 0.141075 H 4.928727 8.561498 4.622519 0.130224 H 2.137551 12.042890 7.545507 0.124019 H 0.501917 11.841544 9.427618 0.128164 H 8.592067 7.841547 12.616798 0.131302 H 9.083208 5.437202 12.770370 0.142219 H 5.771032 3.108832 6.798123 0.116711 H 6.621201 1.495041 5.352839 0.098943 H 5.586044 1.103850 3.279617 0.121916 H 2.940923 4.068963 4.061128 0.127726 H 4.996490 11.327113 7.596698 0.112819 H 6.483488 12.733800 6.463677 0.101238 H 6.328080 12.972509 4.141326 0.116660 H 3.198678 10.397845 4.085017 0.130844 H 7.589699 10.552145 9.958295 0.110662 H 6.205880 11.784614 11.398459 0.101063 H 6.986991 -1.753876 13.625254 0.120404 H 0.700222 10.188412 12.937593 0.124477 H 9.356309 2.224738 10.449725 0.107152 H 9.101471 0.379928 11.860882 0.104528 H 0.469075 0.358807 13.961406 0.105184 H 1.958518 4.061550 13.282277 0.123653 C 7.333727 7.351354 7.427769 0.170126 C 6.773225 8.668781 7.670071 -0.190061 C 6.125007 8.591072 8.855989 -0.191304 C 6.257899 7.225148 9.328649 0.172438 C 5.698339 6.755847 10.523099 0.053399 C 5.639641 5.402071 10.900203 0.175418 C 4.833628 4.893760 11.958144 -0.178251 C 4.880427 3.520448 11.884771 -0.176473 C 5.771517 3.167234 10.818298 0.164742 C 6.104527 1.868425 10.405360 0.034495 C 6.998606 1.570840 9.367896 0.152972 C 7.459778 0.231249 9.076109 -0.197308 C 8.345712 0.339993 8.043763 -0.202715 C 8.391177 1.738526 7.693960 0.156296 C 9.097628 2.245269 6.588241 0.032087 C 9.098184 3.585398 6.170184 0.164421 C 0.184888 4.125184 5.037164 -0.182645 C -0.080087 5.441548 4.953552 -0.164530 C 8.661873 5.785156 6.038795 0.182728 C 8.122737 7.050271 6.316931 0.055898 C 5.092217 7.748857 11.466714 0.074320 C 3.980569 8.509536 11.108379 -0.122824 C 3.474672 9.470177 11.966676 -0.093691 C 4.079954 9.693149 13.207197 -0.090351 C 5.162627 8.918876 13.592833 0.007894 C 5.661031 7.943679 12.729417 -0.150171 C 5.835956 9.204482 14.891371 0.588703 C 5.377514 0.745011 11.115716 0.073424 C 4.402707 0.050687 10.409455 -0.141880 C 3.519142 -0.785182 11.082784 -0.084662 C 3.611343 -0.926449 12.462373 -0.094610 C 4.587125 -0.233237 13.168633 -0.008701 C 5.470687 0.602910 12.495305 -0.153926 C 4.710548 -0.421469 14.654187 0.611372 C 0.262532 1.306132 5.735063 0.077689 C 1.481315 0.777028 6.204311 -0.141610 C 2.304259 0.035891 5.346014 -0.084136 C 1.918130 -0.197525 4.032120 -0.092661 C 0.676684 0.260060 3.596999 -0.004127 C 9.482341 0.991352 4.436526 -0.157132 C 0.239283 -0.049941 2.196080 0.673490 C 8.404967 8.157890 5.363078 0.074329 C 9.179404 9.254653 5.760659 -0.130117 C 9.340506 10.349821 4.914306 -0.085746 C 8.761709 10.359823 3.666959 -0.092464 C 8.021312 9.263063 3.230132 -0.013932 C 7.865869 8.170854 4.085017 -0.153385 C 7.403367 9.268725 1.856516 0.617893 C 2.002263 4.123864 9.635793 0.169991 C 2.562765 2.806437 9.393491 -0.190625 C 3.210983 2.884146 8.207573 -0.191015 C 3.078091 4.250070 7.734913 0.172545 C 3.637651 4.719371 6.540463 0.053230 C 3.696349 6.073147 6.163359 0.175199 C 4.502362 6.581458 5.105418 -0.177913 C 4.455563 7.954770 5.178791 -0.175609 C 3.564473 8.307984 6.245264 0.164771 C 3.231463 9.606793 6.658202 0.034708 C 2.337384 9.904378 7.695666 0.153237 C 1.876212 11.243969 7.987453 -0.196985 C 0.990278 11.135225 9.019799 -0.202774 C 0.944813 9.736692 9.369602 0.156292 C 0.238362 9.229949 10.475321 0.031968 C 0.237806 7.889820 10.893378 0.164451 C 9.151102 7.350034 12.026398 -0.182321 C -0.202623 6.033670 12.110010 -0.165346 C 0.674117 5.690062 11.024767 0.182368 C 1.213253 4.424947 10.746631 0.054640 C 4.243773 3.726361 5.596848 0.074412 C 5.355421 2.965682 5.955183 -0.122671 C 5.861318 2.005041 5.096886 -0.093584 C 5.256036 1.782069 3.856365 -0.090133 C 4.173363 2.556342 3.470729 0.007739 C 3.674959 3.531539 4.334145 -0.150018 C 3.500034 2.270736 2.172191 0.589074 C 3.958476 10.730207 5.947846 0.073368 C 4.933283 11.424531 6.654107 -0.141963 C 5.816848 12.260400 5.980778 -0.084644 C 5.724647 12.401667 4.601189 -0.094094 C 4.748865 11.708455 3.894929 -0.008282 C 3.865303 10.872308 4.568257 -0.153608 C 4.625442 11.896687 2.409375 0.611439 C 9.073458 10.169086 11.328499 0.077739 C 7.854675 10.698190 10.859251 -0.141503 C 7.031731 11.439327 11.717548 -0.084182 C 7.417860 11.672743 13.031442 -0.092864 C 8.659306 11.215158 13.466563 -0.004292 C -0.146351 10.483866 12.627036 -0.157208 C 9.096707 11.525159 14.867482 0.673432 C 0.931023 3.317328 11.700484 0.075472 C 0.156586 2.220565 11.302903 -0.128343 C -0.004516 1.125397 12.149256 -0.084828 C 0.574281 1.115395 13.396603 -0.091409 C 1.314678 2.212155 13.833430 -0.016080 C 1.470121 3.304364 12.978545 -0.153553 C 1.932623 2.206493 15.207046 0.616104 N 6.992826 6.474289 8.431106 -0.234595 N 6.211959 4.344831 10.243256 -0.245637 N 7.582034 2.477309 8.519837 -0.262975 N 8.425482 4.638595 6.767409 -0.237512 N 2.343164 5.000929 8.632456 -0.234626 N 3.124031 7.130387 6.820306 -0.245164 N 1.753956 8.997909 8.543725 -0.262626 N 0.910508 6.836623 10.296153 -0.237578 O 5.317517 10.050266 15.677830 -0.643460 O 6.917357 8.621644 15.200562 -0.643325 O 3.768299 -1.003532 15.252094 -0.686216 O 5.746168 0.000883 15.232642 -0.460246 O 8.515297 13.553845 1.999167 -0.675665 O 1.125012 -0.028681 1.281132 -0.723520 O 6.960286 8.196733 1.382149 -0.437440 O 7.397373 10.343039 1.206394 -0.702036 O 4.018473 1.424952 1.385732 -0.643526 O 2.418633 2.853574 1.863000 -0.644635 O 5.567691 12.478750 1.811468 -0.684736 O 3.589822 11.474335 1.830920 -0.457894 O 0.820693 -2.078627 15.064395 -0.676471 O 8.210978 11.503899 15.782430 -0.722975 O 2.375704 3.278485 15.681413 -0.411483 O 1.938617 1.132179 15.857168 -0.696384 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 Sm 7.276920 12.475108 0.243668 2.128690 139.688536 0.28357758E+04 0.94677091E+05 17.648437 14.094288 2.407877 2.461546 0.999655 78.397898 182.621633 0.698373 0.262691 -1.343791 -0.032196 0.024282 0.021620 0.045756 -0.129889 -0.061496 0.016756 -0.113957 -0.409898 -0.162786 -0.053911 0.216697 22.368287 16.681875 3.613372 -1.591513 14.594658 -3.896122 35.828327 -0.000609 2 Sm 2.059070 -0.999890 16.819894 2.129998 139.319046 0.28277138E+04 0.94338208E+05 17.614799 14.071925 2.408818 2.462258 0.999661 78.349587 182.425587 0.699119 0.262605 -1.343938 0.032116 -0.025269 -0.021644 0.046243 -0.131881 -0.060629 0.014942 -0.117312 -0.412775 -0.163766 -0.055289 0.219056 22.320756 16.657736 3.606054 -1.590766 14.554747 -3.873038 35.749786 0.000420 3 H 6.845641 9.430443 7.108680 0.125243 1.012651 0.75658519E+01 0.74260130E+02 1.737590 1.665697 -1.311011 2.252379 0.995342 3.806970 11.145777 0.453777 1.375199 -0.686789 -0.000373 0.030598 -0.020915 0.037065 -0.000583 -0.003088 -0.004796 -0.021252 0.011011 -0.013133 0.001415 0.011718 1.766256 1.520504 -0.026057 -0.050168 2.050704 -0.436905 1.727559 0.000319 4 H 5.668054 9.298113 9.297935 0.125644 0.992662 0.73673803E+01 0.71712035E+02 1.710972 1.642034 -1.126460 2.345261 0.996512 3.675674 10.657737 0.458506 1.372405 -0.688299 -0.017153 0.030923 0.013538 0.037864 -0.006692 -0.005617 0.003879 -0.023943 -0.017012 -0.013671 -0.004056 0.017727 1.740318 1.661693 -0.264067 -0.191545 1.908706 0.277052 1.650555 0.000387 5 H 4.351814 5.407679 12.596321 0.140783 1.048835 0.77458126E+01 0.75147698E+02 1.689095 1.620001 -0.910331 2.461580 0.999207 3.278444 9.012476 0.496892 1.270560 -0.712882 -0.020672 0.017110 0.032919 0.042471 -0.005495 -0.014219 0.004910 -0.003540 0.018356 -0.014850 -0.003635 0.018485 1.689793 1.596533 -0.162859 -0.282687 1.807781 0.319866 1.665064 0.000796 6 H 4.407263 2.913720 12.441043 0.129615 1.045212 0.76588848E+01 0.75089148E+02 1.757934 1.663631 -1.118188 2.352598 0.996860 3.627401 10.470339 0.461015 1.355126 -0.692202 -0.020405 -0.020553 0.027507 0.039943 0.005631 -0.010313 -0.002948 -0.008660 0.015210 -0.013626 0.000066 0.013560 1.793370 1.705271 0.279997 -0.297398 2.019624 -0.393681 1.655216 0.000684 7 H 7.198439 -0.567672 9.518055 0.124016 1.006214 0.71380120E+01 0.68948434E+02 1.723754 1.611811 -1.271169 2.272787 0.995815 3.715044 10.738897 0.464597 1.364842 -0.689088 -0.007309 -0.033732 0.012046 0.036556 0.003824 -0.008460 0.000796 -0.024892 -0.018743 -0.016753 0.000597 0.016155 1.787425 1.511035 0.155636 -0.112051 2.227810 -0.412456 1.623429 0.000302 8 H 8.834073 -0.366326 7.635944 0.128298 1.025704 0.73488901E+01 0.71201701E+02 1.724513 1.620065 -1.098837 2.358084 0.997259 3.590624 10.252205 0.472023 1.339290 -0.695291 0.017294 -0.032053 -0.012974 0.038663 -0.005216 -0.007526 0.002756 -0.015680 -0.016170 -0.012928 -0.000559 0.013488 1.787705 1.766605 -0.383303 -0.196615 2.048272 0.255798 1.548239 0.000290 9 H 0.743923 3.633671 4.446764 0.131242 1.061804 0.76346490E+01 0.74788622E+02 1.772976 1.656560 -1.282202 2.278256 0.994993 3.662135 10.564480 0.463877 1.347896 -0.693162 0.022479 -0.014186 -0.029059 0.039382 -0.005099 -0.011642 -0.001089 -0.007844 0.011787 -0.015011 0.002957 0.012053 1.828057 1.921168 -0.358101 -0.412383 1.858948 0.349239 1.704055 0.000725 10 H 0.252782 6.038016 4.293192 0.142474 1.057645 0.77375189E+01 0.74488938E+02 1.655610 1.586761 -0.841553 2.495234 0.999596 3.142371 8.397762 0.521391 1.220261 -0.725514 0.017753 0.020014 -0.032266 0.041914 0.002715 -0.014009 -0.006850 -0.008759 0.018647 -0.016340 -0.001752 0.018092 1.650714 1.479667 0.109052 -0.186451 1.824436 -0.367184 1.648039 0.000746 11 H 3.564958 8.366386 10.265439 0.116690 1.011890 0.76497705E+01 0.75856573E+02 1.785130 1.709645 -1.493225 2.168879 0.991429 4.027314 12.144611 0.431089 1.432830 -0.674710 -0.017212 -0.008976 -0.032908 0.038207 -0.007909 -0.001041 0.007504 -0.008578 0.015898 -0.012228 -0.000760 0.012989 1.804799 1.843070 0.002796 0.402246 1.483768 0.130682 2.087558 0.000083 12 H 2.714789 9.980177 11.710723 0.098896 1.015705 0.72049165E+01 0.69983101E+02 1.756878 1.633009 -1.206572 2.295288 0.993452 3.869326 11.335124 0.454321 1.387967 -0.683985 -0.029721 0.020907 -0.008838 0.037397 -0.015108 0.003389 0.005754 -0.001281 0.005395 -0.018108 0.003597 0.014511 1.839116 2.289237 -0.454368 0.246716 1.761339 -0.065762 1.466771 0.000016 13 H 3.749946 10.371368 13.783945 0.121874 1.097232 0.80693519E+01 0.80314429E+02 1.829145 1.715243 -1.264188 2.284693 0.993990 3.747132 10.969680 0.450098 1.367237 -0.689274 -0.012998 0.027312 0.027673 0.040996 -0.007115 -0.000632 0.007363 0.001729 -0.005835 -0.010121 -0.000596 0.010717 1.881757 1.664161 -0.313743 -0.129719 2.098575 0.426473 1.882536 0.000014 14 H 6.395067 7.406255 13.002434 0.127755 1.106019 0.85502487E+01 0.85720154E+02 1.793859 1.731541 -1.244789 2.296738 0.994728 3.626073 10.405509 0.464605 1.314977 -0.701067 0.029557 -0.024232 0.018615 0.042512 -0.012671 0.006002 -0.003525 0.000170 -0.005854 -0.012055 -0.004116 0.016171 1.798006 2.059941 -0.338353 0.141368 1.741013 0.030526 1.593065 0.000052 15 H 4.339500 0.148105 9.466864 0.112916 0.969454 0.71757660E+01 0.68887224E+02 1.643504 1.587601 -0.904082 2.447690 0.998212 3.510627 9.872514 0.484384 1.317182 -0.700460 -0.007028 0.004012 -0.038624 0.039463 0.008158 0.005788 -0.003422 0.005415 0.037396 -0.016172 0.001804 0.014369 1.651317 1.449155 0.003483 0.119001 1.477392 -0.115584 2.027403 0.000028 16 H 2.852502 -1.258582 10.599885 0.101260 1.022263 0.72334847E+01 0.69661238E+02 1.701659 1.588930 -1.048326 2.363541 0.997148 3.673820 10.387040 0.485925 1.308859 -0.700758 -0.027674 -0.017107 -0.016381 0.036426 0.011994 0.001322 -0.007188 0.006712 0.022095 -0.017853 0.005740 0.012113 1.769105 1.925499 0.442188 0.393559 1.767811 0.265698 1.614003 0.000098 17 H 3.007910 -1.497291 12.922236 0.116627 0.971396 0.70259379E+01 0.67880108E+02 1.714492 1.621578 -1.229185 2.298241 0.993877 3.766510 11.038002 0.451716 1.403469 -0.681452 -0.026496 -0.025119 0.018918 0.041120 0.013737 0.001426 -0.005093 0.000859 -0.008199 -0.014284 -0.001190 0.015474 1.765892 1.819965 0.336032 -0.260081 1.849151 -0.249208 1.628562 0.000082 18 H 6.137312 1.077373 12.978545 0.130663 1.201273 0.96391186E+01 0.99422268E+02 1.889609 1.836411 -1.277975 2.283314 0.994442 3.668334 10.623559 0.452612 1.312000 -0.702551 0.028017 0.022184 0.023016 0.042507 0.012390 0.004240 0.006518 0.004784 -0.013177 -0.011502 -0.005865 0.017368 1.887621 2.044776 0.298875 0.250906 1.836433 0.051053 1.781654 0.000650 19 H 1.746291 0.923073 7.105267 0.110560 0.996666 0.74336602E+01 0.72253048E+02 1.691219 1.627542 -1.079119 2.357742 0.996980 3.673935 10.517857 0.471585 1.336266 -0.695460 0.012600 0.002224 0.036560 0.038734 -0.011137 0.005940 -0.002464 0.014609 0.030591 -0.018433 0.002744 0.015689 1.711533 1.572861 0.057267 0.274370 1.523560 0.204915 2.038178 -0.000021 20 H 3.130110 -0.309396 5.665103 0.101018 1.110009 0.81682963E+01 0.81740672E+02 1.851113 1.728976 -1.309389 2.246089 0.992630 3.961637 11.719401 0.445986 1.372391 -0.686997 0.033848 -0.011399 0.011799 0.037615 -0.010103 0.004962 0.006498 0.014341 0.029085 -0.019465 0.007151 0.012314 1.941494 2.408670 -0.477586 0.278721 1.824593 -0.137758 1.591218 -0.000008 21 H 2.348999 13.229094 3.438308 0.120345 0.987974 0.72635856E+01 0.71080337E+02 1.758719 1.666908 -1.404692 2.214638 0.992487 3.932645 11.770122 0.436319 1.434510 -0.674702 0.023503 -0.015560 -0.027582 0.039437 -0.001648 -0.000877 0.006956 0.012466 0.007965 -0.011155 0.003940 0.007215 1.805638 1.934800 -0.376808 -0.326868 1.685944 0.242741 1.796171 0.000016 22 H 8.635768 1.286806 4.125969 0.124448 1.087599 0.81406682E+01 0.80787000E+02 1.792315 1.702896 -1.096577 2.364916 0.996039 3.598013 10.342857 0.462037 1.335819 -0.696859 -0.034570 0.010927 -0.017988 0.040472 -0.005832 0.006599 -0.001324 0.015520 0.006479 -0.010852 -0.001970 0.012822 1.835320 2.377152 -0.252980 0.163149 1.560868 0.050748 1.567939 0.000014 23 H -0.020319 9.250480 6.613837 0.106630 1.021793 0.76415967E+01 0.75712689E+02 1.792307 1.704002 -1.483767 2.167809 0.991200 4.065096 12.230978 0.433844 1.424911 -0.676025 0.018132 -0.002396 0.033520 0.038186 0.004931 0.005963 -0.003432 -0.013357 0.019203 -0.013764 0.004672 0.009093 1.819755 1.834571 0.092228 0.502224 1.480890 -0.007581 2.143802 -0.000017 24 H 0.234519 11.095290 5.202680 0.103995 1.032374 0.74706287E+01 0.72813608E+02 1.741726 1.638125 -1.116313 2.340706 0.995544 3.730443 10.747907 0.466533 1.347002 -0.693011 0.019091 0.029663 0.009206 0.036457 0.007195 0.007269 -0.001956 -0.013109 0.005863 -0.014158 0.005096 0.009062 1.795830 1.788621 0.488984 0.213642 2.114901 0.161765 1.483968 -0.000016 25 H 8.866915 11.116411 3.102156 0.104845 1.184913 0.88006048E+01 0.89380961E+02 1.903298 1.772424 -1.332419 2.232020 0.993984 3.954222 11.637277 0.450526 1.338609 -0.693954 0.008861 0.029014 -0.018726 0.035650 0.010027 -0.004559 -0.002271 -0.010352 -0.010046 -0.010725 -0.003321 0.014046 1.965629 1.554227 0.170493 -0.003762 2.339217 -0.594521 2.003442 0.000006 26 H 7.377472 7.413668 3.781285 0.123468 1.235741 0.98995420E+01 0.10262532E+03 1.910271 1.847913 -1.279345 2.277013 0.993821 3.714062 10.726445 0.456759 1.293538 -0.706184 -0.019323 -0.032004 -0.015085 0.040313 0.011119 0.003210 0.001852 -0.011188 -0.027738 -0.010706 -0.006764 0.017470 1.896693 1.826617 0.360938 0.137655 2.139259 0.072134 1.724204 0.000038 27 H 2.490349 2.044775 9.954882 0.125038 1.013325 0.75720527E+01 0.74333800E+02 1.738098 1.666166 -1.310588 2.252378 0.995348 3.808214 11.149197 0.453815 1.374847 -0.686855 0.000409 -0.030588 0.020837 0.037013 -0.000568 -0.003121 -0.004770 -0.021216 0.010903 -0.013110 0.001422 0.011688 1.766777 1.520934 -0.026110 -0.050131 2.051404 -0.437058 1.727992 0.000318 28 H 3.667936 2.177105 7.765627 0.125658 0.992572 0.73664195E+01 0.71700151E+02 1.710861 1.641922 -1.126275 2.345366 0.996515 3.675352 10.656521 0.458524 1.372398 -0.688302 0.017155 -0.030927 -0.013547 0.037872 -0.006696 -0.005613 0.003882 -0.023937 -0.017024 -0.013666 -0.004064 0.017729 1.740207 1.661588 -0.264055 -0.191524 1.908610 0.277049 1.650423 0.000387 29 H 4.984176 6.067539 4.467241 0.141075 1.047501 0.77341233E+01 0.75013541E+02 1.688398 1.619361 -0.909158 2.462467 0.999215 3.277149 9.010642 0.496672 1.271474 -0.712682 0.020770 -0.017024 -0.032988 0.042537 -0.005494 -0.014201 0.004902 -0.003520 0.018223 -0.014825 -0.003626 0.018451 1.689078 1.595976 -0.162733 -0.282606 1.806880 0.319592 1.664378 0.000803 30 H 4.928727 8.561498 4.622519 0.130224 1.041495 0.76251534E+01 0.74680900E+02 1.754411 1.660491 -1.116358 2.354109 0.996872 3.620953 10.448549 0.461200 1.355987 -0.692047 0.020532 0.020532 -0.027679 0.040115 0.005654 -0.010342 -0.002996 -0.008620 0.015285 -0.013639 0.000006 0.013633 1.789693 1.701957 0.279135 -0.296574 2.015060 -0.392476 1.652063 0.000720 31 H 2.137551 12.042890 7.545507 0.124019 1.006174 0.71376226E+01 0.68943919E+02 1.723731 1.611786 -1.270988 2.272881 0.995817 3.714941 10.738635 0.464591 1.364874 -0.689082 0.007273 0.033709 -0.012097 0.036545 0.003832 -0.008442 0.000786 -0.024882 -0.018737 -0.016732 0.000580 0.016152 1.787400 1.511024 0.155664 -0.112043 2.227770 -0.412451 1.623407 0.000302 32 H 0.501917 11.841544 9.427618 0.128164 1.026312 0.73542647E+01 0.71265395E+02 1.725013 1.620513 -1.099187 2.357771 0.997257 3.591743 10.255576 0.472030 1.339051 -0.695335 -0.017311 0.032017 0.012924 0.038624 -0.005205 -0.007517 0.002757 -0.015683 -0.016150 -0.012918 -0.000560 0.013478 1.788235 1.767124 -0.383466 -0.196692 2.048910 0.255893 1.548671 0.000291 33 H 8.592067 7.841547 12.616798 0.131302 1.061520 0.76320791E+01 0.74758480E+02 1.772806 1.656393 -1.282232 2.278303 0.994993 3.661766 10.563676 0.463845 1.348079 -0.693127 -0.022490 0.014188 0.029065 0.039394 -0.005084 -0.011618 -0.001092 -0.007873 0.011749 -0.014992 0.002974 0.012018 1.827900 1.920980 -0.358055 -0.412364 1.858731 0.349220 1.703988 0.000722 34 H 9.083208 5.437202 12.770370 0.142219 1.058447 0.77450536E+01 0.74578367E+02 1.656226 1.587345 -0.842145 2.494692 0.999590 3.144376 8.403611 0.521396 1.219972 -0.725569 -0.017862 -0.019918 0.032212 0.041874 0.002689 -0.014053 -0.006802 -0.008785 0.018653 -0.016389 -0.001697 0.018085 1.651313 1.480219 0.109092 -0.186567 1.825037 -0.367251 1.648684 0.000728 35 H 5.771032 3.108832 6.798123 0.116711 1.011627 0.76472555E+01 0.75824938E+02 1.784803 1.709356 -1.492784 2.169122 0.991434 4.026494 12.141360 0.431131 1.432817 -0.674715 0.017223 0.008987 0.032907 0.038213 -0.007902 -0.001040 0.007495 -0.008578 0.015929 -0.012225 -0.000755 0.012980 1.804433 1.842683 0.002808 0.402100 1.483510 0.130649 2.087105 0.000080 36 H 6.621201 1.495041 5.352839 0.098943 1.015476 0.72029151E+01 0.69958552E+02 1.756607 1.632781 -1.206408 2.295413 0.993455 3.868647 11.332589 0.454355 1.387966 -0.683987 0.029737 -0.020911 0.008837 0.037413 -0.015123 0.003401 0.005746 -0.001266 0.005401 -0.018123 0.003604 0.014519 1.838802 2.288811 -0.454269 0.246611 1.761071 -0.065740 1.466526 0.000013 37 H 5.586044 1.103850 3.279617 0.121916 1.097088 0.80679275E+01 0.80297133E+02 1.829033 1.715129 -1.264301 2.284684 0.993988 3.746835 10.968787 0.450096 1.367297 -0.689263 0.013016 -0.027305 -0.027688 0.041007 -0.007119 -0.000630 0.007357 0.001777 -0.005735 -0.010126 -0.000579 0.010704 1.881651 1.664065 -0.313734 -0.129744 2.098480 0.426491 1.882409 0.000020 38 H 2.940923 4.068963 4.061128 0.127726 1.106337 0.85525772E+01 0.85742618E+02 1.793613 1.731309 -1.244754 2.296747 0.994725 3.625533 10.401244 0.464861 1.314267 -0.701216 -0.029561 0.024225 -0.018603 0.042506 -0.012656 0.006024 -0.003513 0.000181 -0.005820 -0.012054 -0.004105 0.016158 1.797748 2.059653 -0.338323 0.141308 1.740835 0.030499 1.592755 0.000058 39 H 4.996490 11.327113 7.596698 0.112819 0.969829 0.71793720E+01 0.68930210E+02 1.643866 1.587948 -0.904332 2.447477 0.998209 3.511546 9.875563 0.484357 1.317096 -0.700475 0.007048 -0.004027 0.038603 0.039448 0.008164 0.005787 -0.003415 0.005434 0.037414 -0.016180 0.001806 0.014374 1.651672 1.449455 0.003495 0.119037 1.477697 -0.115621 2.027863 0.000028 40 H 6.483488 12.733800 6.463677 0.101238 1.022181 0.72329054E+01 0.69654323E+02 1.701583 1.588882 -1.047717 2.363831 0.997152 3.673674 10.386556 0.485925 1.308886 -0.700754 0.027716 0.017064 0.016369 0.036432 0.012017 0.001325 -0.007163 0.006700 0.022121 -0.017866 0.005760 0.012107 1.769010 1.925398 0.442159 0.393488 1.767743 0.265673 1.613890 0.000101 41 H 6.328080 12.972509 4.141326 0.116660 0.970951 0.70217364E+01 0.67827865E+02 1.713857 1.621015 -1.228124 2.298793 0.993892 3.764991 11.031803 0.451837 1.403334 -0.681484 0.026582 0.025020 -0.018943 0.041127 0.013719 0.001395 -0.005076 0.000817 -0.008271 -0.014237 -0.001235 0.015471 1.765214 1.819284 0.335845 -0.259994 1.848410 -0.249077 1.627948 0.000088 42 H 3.198678 10.397845 4.085017 0.130844 1.199579 0.96215137E+01 0.99194553E+02 1.887917 1.834823 -1.276000 2.284451 0.994468 3.664761 10.610470 0.452778 1.312127 -0.702539 -0.028014 -0.022228 -0.023053 0.042548 0.012367 0.004248 0.006543 0.004800 -0.013043 -0.011512 -0.005835 0.017346 1.885907 2.042979 0.298531 0.250676 1.834720 0.051116 1.780022 0.000660 43 H 7.589699 10.552145 9.958295 0.110662 0.996199 0.74292232E+01 0.72199325E+02 1.690746 1.627105 -1.078838 2.357976 0.996984 3.672794 10.513905 0.471626 1.336346 -0.695448 -0.012597 -0.002233 -0.036584 0.038756 -0.011135 0.005927 -0.002476 0.014607 0.030648 -0.018439 0.002750 0.015689 1.711057 1.572430 0.057237 0.274258 1.523138 0.204800 2.037602 -0.000020 44 H 6.205880 11.784614 11.398459 0.101063 1.109411 0.81627582E+01 0.81670570E+02 1.850429 1.728383 -1.308569 2.246544 0.992639 3.960153 11.713568 0.446070 1.372379 -0.687006 -0.033881 0.011381 -0.011795 0.037638 -0.010123 0.004955 0.006500 0.014355 0.029093 -0.019484 0.007172 0.012312 1.940750 2.407618 -0.477313 0.278571 1.823930 -0.137698 1.590702 -0.000006 45 H 6.986991 -1.753876 13.625254 0.120404 0.987571 0.72599869E+01 0.71037073E+02 1.758341 1.666576 -1.404699 2.214708 0.992483 3.931993 11.767912 0.436326 1.434649 -0.674678 -0.023577 0.015525 0.027607 0.039485 -0.001700 -0.000886 0.006965 0.012499 0.007988 -0.011183 0.003927 0.007255 1.805247 1.934337 -0.376686 -0.326715 1.685613 0.242616 1.795793 0.000016 46 H 0.700222 10.188412 12.937593 0.124477 1.087335 0.81382510E+01 0.80757595E+02 1.792101 1.702706 -1.096146 2.365158 0.996045 3.597566 10.341467 0.462034 1.335918 -0.696841 0.034559 -0.010953 0.018005 0.040478 -0.005823 0.006598 -0.001312 0.015536 0.006568 -0.010869 -0.001948 0.012817 1.835102 2.376840 -0.252909 0.163126 1.560671 0.050733 1.567794 0.000015 47 H 9.356309 2.224738 10.449725 0.107152 1.019438 0.76197174E+01 0.75443136E+02 1.789853 1.701835 -1.482906 2.168719 0.991222 4.058792 12.208441 0.434008 1.425369 -0.675959 -0.018137 0.002422 -0.033563 0.038227 0.004827 0.005902 -0.003395 -0.013283 0.019174 -0.013634 0.004584 0.009050 1.817144 1.831901 0.091992 0.501129 1.478973 -0.007546 2.140558 -0.000027 48 H 9.101471 0.379928 11.860882 0.104528 1.030475 0.74536576E+01 0.72608754E+02 1.739909 1.636535 -1.115957 2.341348 0.995558 3.725765 10.732408 0.466631 1.347450 -0.692936 -0.019167 -0.029692 -0.009309 0.036546 0.007175 0.007242 -0.001894 -0.013030 0.005769 -0.014079 0.005019 0.009060 1.793870 1.786675 0.488218 0.213204 2.112532 0.161466 1.482404 0.000215 49 H 0.469075 0.358807 13.961406 0.105184 1.181839 0.87714442E+01 0.89008761E+02 1.900147 1.769627 -1.328063 2.234505 0.994017 3.946605 11.608986 0.450839 1.338824 -0.693943 -0.008941 -0.029182 0.018747 0.035819 0.010009 -0.004560 -0.002318 -0.010284 -0.009500 -0.010735 -0.003228 0.013963 1.962328 1.551867 0.170008 -0.003836 2.335034 -0.593251 2.000083 0.000103 50 H 1.958518 4.061550 13.282277 0.123653 1.230781 0.98463699E+01 0.10192384E+03 1.904985 1.842912 -1.268344 2.282780 0.993930 3.700422 10.674764 0.457449 1.293493 -0.706280 0.019374 0.032195 0.014978 0.040451 0.011198 0.003424 0.002110 -0.011205 -0.026404 -0.010589 -0.006828 0.017417 1.891456 1.821790 0.359644 0.137038 2.133348 0.072217 1.719232 0.000914 51 C 7.333727 7.351354 7.427769 0.170126 33.683246 0.39757428E+03 0.91953639E+04 9.401682 6.874288 -0.214146 1.948104 0.999523 26.661305 77.526718 0.594138 0.445726 -1.040004 -0.012059 -0.015165 0.035971 0.040858 0.002966 0.008783 0.015438 0.039064 -0.033618 -0.028339 0.000112 0.028227 10.899412 9.887733 -2.318134 -6.185501 9.431144 1.260904 13.379357 -0.000092 52 C 6.773225 8.668781 7.670071 -0.190061 32.904488 0.51009983E+03 0.12539204E+05 8.995031 7.601557 -0.003509 1.953000 0.999364 31.525970 94.086384 0.586557 0.424797 -1.054028 -0.008627 -0.009246 0.001481 0.012732 0.006898 0.019067 0.001339 0.008981 -0.063275 -0.029357 0.003709 0.025648 9.626639 7.465306 -1.410834 -2.584647 10.940186 -1.443981 10.474426 0.004144 53 C 6.125007 8.591072 8.855989 -0.191304 32.720372 0.50772541E+03 0.12453789E+05 8.931848 7.564024 0.070526 1.979476 0.999259 31.292468 92.983120 0.590915 0.422579 -1.056467 -0.008693 -0.011384 -0.011031 0.018079 0.007072 0.017003 0.011137 0.004629 -0.076997 -0.033373 0.005408 0.027965 9.528720 7.297289 -1.384485 -2.807671 10.766875 -0.050864 10.521995 0.004056 54 C 6.257899 7.225148 9.328649 0.172438 33.333774 0.39723428E+03 0.91815366E+04 9.334443 6.875381 -0.118955 1.981033 0.999531 26.523909 76.992578 0.593826 0.446250 -1.040152 0.010306 -0.014160 -0.034787 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8.829002 7.310831 -0.150660 1.938799 0.997885 29.575015 87.711149 0.583001 0.438385 -1.043710 0.010659 -0.022495 -0.006324 0.025684 0.017254 -0.018648 0.005263 -0.028579 -0.038296 -0.033651 0.004567 0.029084 9.659377 11.138423 -2.365949 1.569790 6.726534 1.171544 11.113174 0.000213 137 C 8.659306 11.215158 13.466563 -0.004292 36.243620 0.43670843E+03 0.10222167E+05 9.542792 6.984201 0.078893 2.042356 0.999246 26.846955 75.641030 0.624714 0.418864 -1.068505 -0.011909 -0.019717 -0.045703 0.051180 0.014509 -0.010725 -0.005619 0.004675 -0.062846 -0.024137 -0.003894 0.028031 11.566753 11.209925 -2.144071 1.084616 7.574768 3.650925 15.915566 -0.000017 138 C -0.146351 10.483866 12.627036 -0.157208 34.392409 0.45554225E+03 0.10864194E+05 9.232690 7.155735 0.154165 2.022727 0.999461 29.914876 87.367365 0.609293 0.421513 -1.058178 -0.022653 0.003708 0.013658 0.026710 0.013138 0.015452 -0.027522 0.003723 -0.075649 -0.046585 0.018648 0.027937 10.688520 10.219783 -2.586138 -1.005706 8.654465 4.771302 13.191312 0.000580 139 C 9.096707 11.525159 14.867482 0.673432 23.430662 0.23773583E+03 0.48896379E+04 7.683810 5.579609 -0.296038 1.972503 0.998959 21.947908 62.425422 0.606429 0.491071 -1.003815 0.016720 0.025808 0.064414 0.071377 -0.075849 -0.009698 -0.018080 -0.142142 -0.252413 -0.093103 -0.053614 0.146718 9.167261 10.033924 1.994632 0.050495 4.976582 1.055761 12.491277 -0.000028 140 C 0.931023 3.317328 11.700484 0.075472 34.296324 0.42665717E+03 0.99726472E+04 9.320659 6.997772 -0.230415 1.942500 0.998769 26.773433 76.469681 0.608840 0.430399 -1.056620 0.001713 0.010684 -0.007429 0.013125 -0.010629 -0.011469 -0.018523 -0.021933 -0.003130 -0.028056 0.003149 0.024907 10.972642 7.262613 2.588014 1.099627 13.685060 -4.252893 11.970252 -0.000721 141 C 0.156586 2.220565 11.302903 -0.128343 33.233662 0.47392167E+03 0.11437238E+05 9.126896 7.372747 -0.039200 1.963600 0.998320 30.103925 89.009988 0.590076 0.430114 -1.050787 -0.004337 -0.002799 0.029170 0.029623 -0.022377 0.000416 0.004603 0.029851 0.051288 -0.035789 0.016038 0.019750 10.138392 8.264103 3.243640 1.835986 12.466029 -2.516058 9.685045 0.000900 142 C -0.004516 1.125397 12.149256 -0.084828 30.984422 0.42641034E+03 0.99918895E+04 8.577420 6.898322 0.230045 2.054123 0.999767 28.837477 83.185474 0.624591 0.418495 -1.061238 0.009502 0.028119 0.014207 0.032906 0.008464 -0.002435 0.001532 -0.013714 -0.029546 -0.011366 -0.004457 0.015822 9.455919 7.357617 2.117973 2.439147 10.726753 -2.328030 10.283388 0.001791 143 C 0.574281 1.115395 13.396603 -0.091409 30.899207 0.43525053E+03 0.10286918E+05 8.671881 7.058901 -0.051836 1.961919 0.999438 29.424978 86.211088 0.603662 0.429305 -1.050862 -0.007350 0.020940 -0.012013 0.025235 -0.012704 -0.032656 -0.004460 0.006166 -0.053054 -0.041191 0.005788 0.035402 9.339443 7.168638 1.956466 2.806107 9.855932 -1.627296 10.993757 0.002572 144 C 1.314678 2.212155 13.833430 -0.016080 35.897083 0.43892641E+03 0.10266562E+05 9.406234 6.950907 0.082333 2.031713 0.999289 27.141870 75.946427 0.634381 0.412784 -1.074564 -0.026306 0.008897 -0.041257 0.049733 -0.010084 -0.014241 -0.002163 -0.004905 -0.025355 -0.020687 0.003430 0.017257 11.138617 7.049904 1.439295 3.243100 10.769399 -3.675036 15.596550 0.010276 145 C 1.470121 3.304364 12.978545 -0.153553 34.517070 0.46431407E+03 0.11146721E+05 9.299354 7.260861 -0.023509 1.961259 0.999105 30.387392 89.575171 0.599205 0.425790 -1.053579 -0.013706 -0.022233 0.009921 0.027939 -0.000302 -0.020152 0.033005 0.024655 -0.093208 -0.054711 0.016111 0.038600 10.495348 6.610203 0.984926 2.025379 11.151684 -4.743981 13.724158 0.001552 146 C 1.932623 2.206493 15.207046 0.616104 23.242903 0.25238887E+03 0.52368815E+04 7.537375 5.694596 -0.220650 1.996401 0.998797 22.001586 61.602745 0.612656 0.481822 -1.014826 0.019997 -0.035332 0.075375 0.085613 -0.034802 -0.054088 0.006326 0.140821 -0.076861 -0.067354 -0.045217 0.112571 8.521899 5.051575 0.360881 2.436804 8.767919 -1.788357 11.746201 -0.005283 147 N 6.992826 6.474289 8.431106 -0.234595 37.086505 0.58306630E+03 0.14483106E+05 9.306680 7.875712 0.210854 2.074325 0.999465 28.801072 80.151231 0.618115 0.398927 -1.095622 -0.036801 0.149545 -0.011202 0.154413 0.044822 -0.016643 0.011864 0.189270 0.217996 -0.142129 0.057203 0.084927 9.903687 8.490964 -0.469426 -4.290942 9.140609 -0.569674 12.079488 0.114020 148 N 6.211959 4.344831 10.243256 -0.245637 41.036267 0.58971314E+03 0.14692644E+05 9.996175 7.913978 0.158840 2.051694 0.999513 29.080087 81.101989 0.617258 0.398272 -1.095858 -0.111834 -0.011743 0.114327 0.160360 -0.017087 0.088895 0.007340 -0.118809 -0.140036 -0.131783 0.046244 0.085539 11.869768 7.610525 -0.658540 -1.552474 21.031894 0.293573 6.966885 0.162225 149 N 7.582034 2.477309 8.519837 -0.262975 41.008543 0.60598459E+03 0.15229670E+05 10.032124 8.076450 0.026485 2.012339 0.998559 29.417445 82.906071 0.603763 0.403655 -1.090139 0.026119 -0.153329 0.005382 0.155631 0.033448 -0.017741 0.003991 0.194698 0.232055 -0.141827 0.052814 0.089013 11.205954 11.191362 -0.192852 -5.102937 9.844692 -0.862228 12.581808 0.092312 150 N 8.425482 4.638595 6.767409 -0.237512 41.331596 0.59080493E+03 0.14724173E+05 10.063003 7.930253 0.141390 2.049151 0.999386 28.940326 80.679641 0.615684 0.399173 -1.095424 0.105549 0.011550 -0.117682 0.158503 -0.011681 0.089137 0.011657 -0.091873 -0.193604 -0.133061 0.053391 0.079670 12.000290 8.096910 -2.756079 -1.437071 20.781640 -0.310027 7.122321 0.158011 151 N 2.343164 5.000929 8.632456 -0.234626 37.087636 0.58311031E+03 0.14484616E+05 9.307201 7.876329 0.210258 2.074166 0.999463 28.801868 80.157179 0.618047 0.398959 -1.095589 0.036689 -0.149510 0.011316 0.154361 0.044773 -0.016756 0.011825 0.189235 0.218154 -0.142117 0.057067 0.085050 9.903866 8.491656 -0.469958 -4.290882 9.141069 -0.568836 12.078872 0.114570 152 N 3.124031 7.130387 6.820306 -0.245164 41.019883 0.58944866E+03 0.14684376E+05 9.993718 7.912381 0.159003 2.051835 0.999513 29.073042 81.077125 0.617301 0.398290 -1.095848 0.111571 0.011671 -0.114196 0.160078 -0.017132 0.088717 0.007299 -0.118704 -0.139761 -0.131557 0.046093 0.085464 11.866369 7.608908 -0.659123 -1.551716 21.025345 0.293522 6.964854 0.164095 153 N 1.753956 8.997909 8.543725 -0.262626 40.994120 0.60574415E+03 0.15222068E+05 10.029881 8.074912 0.026579 2.012463 0.998559 29.410813 82.882276 0.603815 0.403662 -1.090139 -0.026364 0.153206 -0.005489 0.155555 0.033441 -0.017666 0.004003 0.194623 0.232043 -0.141787 0.052859 0.088928 11.203279 11.188726 -0.192972 -5.100563 9.841774 -0.862034 12.579338 0.093211 154 N 0.910508 6.836623 10.296153 -0.237578 41.338657 0.59093785E+03 0.14728578E+05 10.064697 7.931629 0.140250 2.048792 0.999381 28.943461 80.696106 0.615563 0.399222 -1.095371 -0.105601 -0.011714 0.117653 0.158528 -0.011718 0.089108 0.011634 -0.092091 -0.193767 -0.133096 0.053285 0.079812 12.001931 8.098473 -2.756581 -1.437552 20.783744 -0.308832 7.123577 0.158397 155 O 5.317517 10.050266 15.677830 -0.643460 38.748648 0.61943828E+03 0.15442846E+05 9.154317 7.763458 0.389206 2.148450 0.996538 29.334883 78.776548 0.673338 0.364875 -1.133268 -0.065135 -0.014396 -0.057130 0.087827 0.007954 -0.059319 0.013063 -0.108489 -0.061038 -0.094019 0.027620 0.066398 10.459499 7.554845 -1.702145 -1.017920 8.493044 3.759564 15.330608 0.001243 156 O 6.917357 8.621644 15.200562 -0.643325 31.722647 0.53642060E+03 0.12874930E+05 7.822081 7.089645 0.697023 2.240742 0.998892 28.897782 75.648613 0.726260 0.351378 -1.146282 -0.033716 -0.061892 -0.052390 0.087819 -0.012424 -0.007754 -0.065251 0.038923 -0.224296 -0.109411 0.046630 0.062781 8.175137 8.815681 -1.490333 2.110226 6.016700 -0.224637 9.693030 0.002845 157 O 3.768299 -1.003532 15.252094 -0.686216 49.948816 0.73622139E+03 0.19162952E+05 10.878057 8.500229 0.133756 2.053379 0.996308 30.383331 83.352593 0.639393 0.368031 -1.130903 0.103667 0.003778 -0.056358 0.118057 -0.002823 -0.026475 -0.005356 -0.054620 -0.164374 -0.065783 0.010767 0.055015 13.077662 14.578170 2.175080 -7.498016 8.281811 -2.681201 16.373005 0.027849 158 O 5.746168 0.000883 15.232642 -0.460246 24.757650 0.38530440E+03 0.85111309E+04 6.571437 5.972109 0.923696 2.358287 0.999360 25.939064 65.078210 0.798804 0.347122 -1.150126 -0.028036 -0.010844 0.012151 0.032423 -0.006906 0.012062 0.017067 0.010753 -0.173999 -0.063210 0.025303 0.037908 6.686826 8.130920 0.770448 1.755130 4.821251 0.453003 7.108307 0.162403 159 O 8.515297 13.553845 1.999167 -0.675665 42.849162 0.61163984E+03 0.15190835E+05 9.701640 7.660134 0.391078 2.143013 0.997250 29.487335 78.877182 0.685507 0.359756 -1.137979 0.037348 0.051504 0.057323 0.085636 -0.024193 0.005651 -0.018895 -0.029663 -0.276085 -0.094388 0.017796 0.076593 11.040824 15.860677 3.972568 2.813467 7.504231 1.379995 9.757563 0.000487 160 O 1.125012 -0.028681 1.281132 -0.723520 47.552858 0.71209548E+03 0.18407949E+05 10.517382 8.329977 0.146991 2.038797 0.997572 31.215691 85.747913 0.648423 0.365410 -1.131281 -0.016658 -0.096397 0.074651 0.123056 -0.048877 -0.065947 -0.021969 -0.064000 -0.137225 -0.109704 0.026787 0.082916 12.617987 12.257461 2.116499 -6.138811 6.954547 -2.071836 18.641953 0.000188 161 O 6.960286 8.196733 1.382149 -0.437440 23.209999 0.34829477E+03 0.74942980E+04 6.234641 5.622126 0.823518 2.325143 0.999597 25.507872 62.955669 0.836443 0.340318 -1.156990 0.007060 0.039840 -0.016979 0.043879 0.007208 -0.020770 0.007259 -0.021274 -0.108084 -0.045565 0.014687 0.030878 6.205252 4.598161 1.368258 0.948754 7.464887 1.721609 6.552707 -0.001759 162 O 7.397373 10.343039 1.206394 -0.702036 44.913454 0.65715803E+03 0.16639989E+05 10.037930 7.970543 0.305326 2.096312 0.998212 30.505058 82.767300 0.667245 0.362524 -1.134222 -0.025508 -0.136311 0.031857 0.142290 -0.034400 -0.037823 -0.009408 0.050071 -0.086313 -0.058098 -0.008615 0.066713 11.468521 6.221324 -0.920487 1.065270 13.797937 -7.023826 14.386302 0.001992 163 O 4.018473 1.424952 1.385732 -0.643526 38.762454 0.61967724E+03 0.15450357E+05 9.156738 7.765197 0.388112 2.148051 0.996532 29.338790 78.792071 0.673228 0.364897 -1.133246 0.065574 0.014009 0.057456 0.088303 0.008042 -0.059562 0.013203 -0.108069 -0.061423 -0.094176 0.027880 0.066296 10.462475 7.556817 -1.701962 -1.019431 8.495776 3.762530 15.334833 0.002124 164 O 2.418633 2.853574 1.863000 -0.644635 31.698035 0.53591038E+03 0.12858806E+05 7.814102 7.082965 0.698101 2.240649 0.998907 28.908172 75.648675 0.727157 0.351050 -1.146623 0.033455 0.061484 0.053643 0.088188 -0.012390 -0.007859 -0.065067 0.039200 -0.225468 -0.109565 0.046652 0.062913 8.165439 8.807943 -1.488644 2.106047 6.012081 -0.222622 9.676292 0.003550 165 O 5.567691 12.478750 1.811468 -0.684736 49.877790 0.73512202E+03 0.19127247E+05 10.868604 8.494566 0.132756 2.053418 0.996316 30.359308 83.272079 0.639527 0.368090 -1.130854 -0.102559 -0.004836 0.056170 0.117033 -0.002623 -0.026388 -0.005409 -0.054685 -0.164749 -0.065822 0.010720 0.055103 13.064213 14.564114 2.169328 -7.488848 8.275520 -2.675340 16.353006 0.027564 166 O 3.589822 11.474335 1.830920 -0.457894 24.690169 0.38401724E+03 0.84755136E+04 6.559727 5.962363 0.927126 2.360141 0.999360 25.901488 64.954124 0.799417 0.347150 -1.150115 0.028545 0.010218 -0.011936 0.032584 -0.006549 0.011267 0.016429 0.011536 -0.171384 -0.061954 0.024494 0.037459 6.674413 8.116703 0.768496 1.750966 4.813026 0.452235 7.093509 0.165807 167 O 0.820693 -2.078627 15.064395 -0.676471 42.845143 0.61160698E+03 0.15189201E+05 9.698937 7.658323 0.395079 2.144090 0.997272 29.493329 78.880689 0.685831 0.359605 -1.138144 -0.037485 -0.052486 -0.057444 0.086369 -0.024279 0.005605 -0.018891 -0.030073 -0.276368 -0.094475 0.017662 0.076813 11.037556 15.856929 3.970240 2.812018 7.500221 1.378385 9.755519 0.000429 168 O 8.210978 11.503899 15.782430 -0.722975 47.519955 0.71142351E+03 0.18386044E+05 10.512477 8.325854 0.146475 2.038779 0.997575 31.203224 85.700154 0.648613 0.365393 -1.131306 0.016387 0.095591 -0.074329 0.122193 -0.049188 -0.066015 -0.022199 -0.063952 -0.137551 -0.109996 0.026799 0.083196 12.612940 12.250251 2.115215 -6.136142 6.952383 -2.072741 18.636186 0.000012 169 O 2.375704 3.278485 15.681413 -0.411483 22.436408 0.33383587E+03 0.71054406E+04 6.092439 5.501548 0.848124 2.341064 0.999603 25.079459 61.505739 0.846409 0.339991 -1.157595 -0.007977 -0.041470 0.015456 0.044970 0.005386 -0.013027 -0.002697 -0.030294 -0.075368 -0.031079 0.001963 0.029117 6.062826 4.505061 1.330734 0.919549 7.289840 1.674857 6.393577 0.229485 170 O 1.938617 1.132179 15.857168 -0.696384 44.493832 0.65037312E+03 0.16424021E+05 9.975924 7.929526 0.304012 2.098163 0.998175 30.365213 82.252884 0.669000 0.362546 -1.134309 0.024005 0.132694 -0.032043 0.138603 -0.033174 -0.038841 -0.010059 0.049479 -0.091391 -0.059343 -0.007439 0.066782 11.392963 6.190763 -0.917015 1.059008 13.689584 -6.966189 14.298541 0.035882 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.929170 The total net atomic charge of the unit cell is -0.000000 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= 46678 The rms potential error without charges in kcal/mol is= 8.40776 The rms potential error with partial charges in kcal/mol is= 1.14882 The RRMSE value at monopole order= 0.13664 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.15243 The RRMSE value at monopole order with cloud penetration is= 0.13707 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.47482 The RRMSE value at dipole order= 0.05647 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.46716 The RRMSE value at dipole order with cloud penetration= 0.05556 ****************************************************** 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.