100 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.838500 0.000000 0.000000 }, { 3.835036 10.376910 0.000000 }, { 0.968533 5.372526 12.390484 }] Co 9.643024 4.525538 9.881163 0.894767 Co 8.386247 0.649640 0.177680 1.023425 Co 4.999045 11.223898 2.509321 0.894750 Co 6.255822 15.099796 12.212804 1.023373 H 10.927227 6.462687 10.788394 0.402760 H 9.346066 8.340388 1.288610 0.130693 H 8.121211 4.480466 1.552528 0.130578 H 11.778003 10.946427 11.094439 0.122088 H 7.275743 7.871753 4.144617 0.121362 H 8.539731 8.349917 3.292152 0.104734 H 11.199364 9.847699 2.864680 0.095869 H 9.760794 10.339599 4.578284 0.120643 H 4.913574 3.358295 2.676345 0.128865 H 6.395032 2.782137 0.983804 0.099129 H 8.212380 11.722878 5.698384 0.111364 H 3.390869 3.488812 4.267283 0.128267 H 6.660169 11.804211 7.331449 0.133976 H 5.199305 12.471790 9.100810 0.107975 H 10.463165 5.438307 7.179046 0.088979 H 2.006643 4.907476 5.464203 0.138422 H 3.714842 9.286749 1.602090 0.402758 H 5.296003 7.409048 11.101874 0.130698 H 6.520858 11.268970 10.837956 0.130584 H 2.864066 4.803009 1.296045 0.122097 H 7.366326 7.877683 8.245867 0.121351 H 6.102338 7.399519 9.098332 0.104730 H 3.442705 5.901737 9.525804 0.095873 H 4.881275 5.409837 7.812200 0.120651 H 9.728495 12.391141 9.714139 0.128867 H 8.247037 12.967299 11.406680 0.099133 H 6.429689 4.026558 6.692100 0.111367 H 11.251200 12.260624 8.123201 0.128269 H 7.981900 3.945225 5.059035 0.133979 H 9.442764 3.277646 3.289674 0.107978 H 4.178904 10.311129 5.211438 0.088997 H 12.635426 10.841960 6.926281 0.138426 C 12.023169 13.533034 11.699095 0.604310 C 11.187225 12.469338 12.323575 0.005563 C 9.379406 7.443371 0.978848 -0.249124 C 8.585728 6.465863 1.572352 0.266891 C 8.657625 5.144629 1.136207 -0.238820 C 9.510956 4.791918 0.095407 0.011364 C 11.237602 11.163044 11.845303 -0.169087 C 7.625617 7.975354 3.225243 -0.155650 C 6.744349 8.970259 2.475619 0.640831 C 10.548047 8.715295 12.065853 0.597500 C 10.695493 10.651748 2.818835 0.085798 C 9.837329 10.940439 3.846006 -0.207381 C 5.249675 1.715108 3.828660 0.158569 C 5.409756 2.549780 2.735819 -0.181157 C 6.298293 2.198047 1.725994 0.100529 C 8.166147 12.320531 4.961150 -0.124387 C 3.465107 2.907909 5.014429 -0.146721 C 2.567007 3.153872 6.203915 0.160691 C 6.214056 12.642724 7.300473 -0.194503 C 5.337176 13.043891 8.354903 0.093082 C 1.087055 4.609317 7.222413 0.083712 C 1.906108 4.304487 6.191525 -0.194453 C 2.618900 2.216402 0.691389 0.604312 C 3.454844 3.280098 0.066909 0.005572 C 5.262663 8.306065 11.411636 -0.249121 C 6.056341 9.283573 10.818132 0.266899 C 5.984444 10.604807 11.254277 -0.238815 C 5.131113 10.957518 12.295077 0.011371 C 3.404467 4.586392 0.545181 -0.169083 C 7.016452 7.774082 9.165241 -0.155647 C 7.897720 6.779177 9.914865 0.640829 C 4.094022 7.034141 0.324631 0.597501 C 3.946576 5.097688 9.571649 0.085796 C 4.804740 4.808997 8.544478 -0.207382 C 9.392394 14.034328 8.561824 0.158574 C 9.232313 13.199656 9.654665 -0.181152 C 8.343776 13.551389 10.664490 0.100532 C 6.475922 3.428905 7.429334 -0.124390 C 11.176962 12.841527 7.376055 -0.146714 C 12.075062 12.595564 6.186569 0.160689 C 8.428013 3.106712 5.090011 -0.194501 C 9.304893 2.705545 4.035581 0.093083 C 3.716514 11.140119 5.168071 0.083704 C 12.735961 11.444949 6.198959 -0.194450 N 7.026339 1.067369 1.753253 -0.230814 N 0.873747 3.849566 8.294190 -0.258351 N 7.615730 14.682067 10.637231 -0.230807 N 13.768322 11.899870 4.096294 -0.258346 O 12.551845 13.305132 10.572800 -0.544129 O 12.157093 14.603700 12.347117 -0.589462 O 7.705510 6.680098 2.616870 -0.199940 O 6.298228 9.902162 3.212853 -0.586740 O 6.542484 8.791989 1.267547 -0.541844 O 9.160587 2.516515 0.531552 -0.599817 O 10.973556 8.418183 10.925929 -0.568865 O 10.784017 5.607624 11.032487 -0.911558 O 2.090224 2.444304 1.817684 -0.544121 O 2.484976 1.145736 0.043367 -0.589440 O 6.936559 9.069338 9.773614 -0.199937 O 8.343841 5.847274 9.177631 -0.586740 O 8.099585 6.957447 11.122937 -0.541850 O 5.481482 13.232921 11.858932 -0.599791 O 3.668513 7.331253 1.464555 -0.568839 O 3.858052 10.141812 1.357997 -0.911550 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 9.643024 4.525538 9.881163 0.894767 98.831621 0.23175237E+04 0.76930092E+05 16.308909 14.719812 0.514171 2.027690 0.996971 47.022923 126.389871 0.526287 0.350600 -1.195582 -0.002990 0.023441 0.070785 0.074626 0.024995 0.096401 -0.063265 -0.028836 -0.145179 -0.143834 0.052719 0.091115 18.095447 18.872863 -0.870919 -2.784968 15.935980 3.023378 19.477498 2.737878 2 Co 8.386247 0.649640 0.177680 1.023425 76.555872 0.15040787E+04 0.45143353E+05 15.030114 12.886889 0.708092 2.113098 0.994137 44.348055 116.097155 0.492863 0.414054 -1.138488 0.060096 -0.018900 -0.019248 0.065873 -0.081813 0.043171 -0.016300 -0.094342 -0.391138 -0.142169 -0.021855 0.164025 17.512092 18.957601 1.083131 0.123372 19.359686 2.191891 14.218988 2.915206 3 Co 4.999045 11.223898 2.509321 0.894750 98.832303 0.23175427E+04 0.76930964E+05 16.309087 14.719961 0.514147 2.027680 0.996971 47.023152 126.391156 0.526279 0.350604 -1.195577 0.002984 -0.023445 -0.070792 0.074634 0.025002 0.096400 -0.063264 -0.028830 -0.145161 -0.143832 0.052722 0.091110 18.095657 18.873081 -0.870972 -2.785004 15.936180 3.023436 19.477710 2.737889 4 Co 6.255822 15.099796 12.212804 1.023373 76.556519 0.15040967E+04 0.45144106E+05 15.030281 12.887032 0.708116 2.113096 0.994137 44.348811 116.100054 0.492855 0.414058 -1.138483 -0.060094 0.018906 0.019256 0.065876 -0.081804 0.043196 -0.016275 -0.094401 -0.391364 -0.142253 -0.021812 0.164065 17.512284 18.957818 1.083133 0.123381 19.359872 2.191919 14.219163 2.914760 5 H 10.927227 6.462687 10.788394 0.402760 0.571986 0.39567895E+01 0.34234053E+02 1.362126 1.342474 -1.828921 2.134616 0.996161 3.083273 9.530073 0.414467 1.708049 -0.627615 0.007814 0.014027 -0.008220 0.018038 0.001075 0.000528 -0.002715 0.015319 0.025890 -0.012408 0.003400 0.009008 1.382691 1.282548 0.029474 -0.003172 1.681134 0.030940 1.184390 0.002009 6 H 9.346066 8.340388 1.288610 0.130693 1.016068 0.76578101E+01 0.75556856E+02 1.759727 1.686276 -1.423814 2.207278 0.992593 3.851010 11.386131 0.445813 1.392464 -0.683139 -0.001699 0.036620 0.003988 0.036875 -0.004211 -0.005654 0.001458 -0.020856 -0.017990 -0.012607 -0.001963 0.014570 1.794635 1.549774 0.018931 -0.129250 2.252175 0.299466 1.581955 -0.000130 7 H 8.121211 4.480466 1.552528 0.130578 1.033165 0.75032913E+01 0.73817543E+02 1.796799 1.680832 -1.405936 2.217685 0.992927 3.869736 11.506965 0.440930 1.411979 -0.679276 -0.019425 -0.022935 0.011982 0.032356 0.005222 -0.005115 -0.002110 0.004430 0.003399 -0.006463 -0.002463 0.008926 1.868695 1.743066 0.420186 -0.218217 2.232604 -0.313162 1.630417 -0.000053 8 H 11.778003 10.946427 11.094439 0.122088 1.222771 0.99007861E+01 0.10327749E+03 1.931743 1.874466 -1.493247 2.171489 0.992439 3.900614 11.530595 0.441218 1.330812 -0.696868 0.024156 -0.009447 -0.031142 0.040529 -0.002340 -0.014751 0.002545 0.006101 0.019400 -0.011990 -0.006749 0.018738 1.931644 1.944092 -0.059841 -0.356598 1.840786 0.029058 2.010053 0.000123 9 H 7.275743 7.871753 4.144617 0.121362 1.183115 0.88404132E+01 0.87200513E+02 1.723032 1.638479 -0.929428 2.431524 0.998639 3.284355 8.626970 0.545280 1.138781 -0.744835 -0.017318 -0.004957 0.030166 0.035135 0.004223 -0.006415 -0.001244 -0.006718 0.008226 -0.009287 0.001072 0.008216 1.744399 1.503741 -0.003134 -0.296934 1.484284 -0.113994 2.245172 0.000305 10 H 8.539731 8.349917 3.292152 0.104734 1.246333 0.10120489E+02 0.10453747E+03 1.848403 1.801953 -1.172370 2.297272 0.996146 3.765210 10.535573 0.492854 1.203142 -0.725686 0.032269 0.005364 -0.000566 0.032717 -0.002195 0.001851 0.002425 0.010097 -0.022231 -0.008618 -0.000701 0.009319 1.848790 2.224774 0.310987 0.042610 1.736301 0.104675 1.585296 -0.000036 11 H 11.199364 9.847699 2.864680 0.095869 1.245488 0.94281691E+01 0.96134775E+02 1.901079 1.787590 -0.923342 2.436931 0.997584 3.573906 10.092186 0.472621 1.270983 -0.712389 0.026651 -0.043653 0.001108 0.051158 -0.015290 -0.006445 -0.009658 -0.015615 -0.006784 -0.021876 0.002308 0.019568 1.945042 1.959441 -0.490945 -0.065859 2.295237 0.120941 1.580449 0.000177 12 H 9.760794 10.339599 4.578284 0.120643 1.140869 0.87643656E+01 0.86946379E+02 1.727176 1.675482 -0.894069 2.453955 0.998863 3.341832 9.032641 0.514025 1.201131 -0.729205 -0.004118 -0.021098 0.027039 0.034542 -0.009637 -0.008678 -0.010412 -0.009991 0.013931 -0.020029 0.005912 0.014118 1.718746 1.483484 0.039693 -0.062139 1.743054 -0.284726 1.929701 0.000353 13 H 4.913574 3.358295 2.676345 0.128865 1.081911 0.83110782E+01 0.82974328E+02 1.787484 1.724401 -1.129937 2.350137 0.995850 3.627433 10.486759 0.457266 1.341685 -0.695526 -0.020509 0.031534 -0.001577 0.037650 -0.008177 -0.009405 -0.001783 -0.014214 -0.010985 -0.016071 0.003002 0.013070 1.793642 1.797403 -0.388780 0.003900 1.958812 -0.120189 1.624713 0.000274 14 H 6.395032 2.782137 0.983804 0.099129 1.017500 0.74396495E+01 0.72832151E+02 1.758003 1.659768 -1.271748 2.271087 0.993674 3.862679 11.353757 0.450570 1.388588 -0.684026 0.004769 0.032325 -0.038696 0.050646 -0.004344 -0.009733 -0.010766 -0.021311 -0.001445 -0.019437 0.001980 0.017457 1.800854 1.548221 0.072011 -0.094207 1.770230 -0.465010 2.084110 0.000192 15 H 8.212380 11.722878 5.698384 0.111364 1.126373 0.89546056E+01 0.90370602E+02 1.788452 1.749748 -1.012521 2.396106 0.997169 3.587933 10.165243 0.473358 1.282141 -0.708998 -0.003351 -0.020791 0.028588 0.035507 -0.007729 -0.005208 -0.009906 -0.008340 0.017665 -0.016171 0.002407 0.013765 1.788474 1.617589 -0.082870 -0.114277 1.638185 -0.210299 2.109648 0.000007 16 H 3.390869 3.488812 4.267283 0.128267 1.042676 0.80031993E+01 0.78931433E+02 1.732346 1.680019 -1.063488 2.385147 0.996863 3.520318 10.024179 0.469595 1.322502 -0.699969 -0.000681 0.017371 -0.034124 0.038297 -0.007167 -0.004653 -0.008935 -0.004639 0.008776 -0.014078 0.003039 0.011039 1.748409 1.556899 -0.105647 -0.090055 1.567749 -0.247688 2.120579 -0.000052 17 H 6.660169 11.804211 7.331449 0.133976 1.004981 0.76359329E+01 0.74095118E+02 1.660292 1.622461 -0.881784 2.471881 0.999045 3.364463 9.363882 0.488271 1.292759 -0.707142 0.018456 -0.033828 0.000902 0.038545 -0.009559 -0.007451 -0.003782 -0.014540 -0.001960 -0.016180 0.003843 0.012337 1.646078 1.588784 -0.279744 -0.061525 1.828800 -0.022908 1.520650 0.000266 18 H 5.199305 12.471790 9.100810 0.107975 1.120198 0.81563949E+01 0.81301401E+02 1.848191 1.718642 -1.217914 2.302669 0.994795 3.755197 10.958509 0.452483 1.358013 -0.691269 -0.007317 -0.031120 0.038987 0.050418 -0.004335 -0.008476 -0.008754 -0.013007 -0.006724 -0.015931 0.003170 0.012761 1.912597 1.537579 0.052447 -0.149589 1.807002 -0.566416 2.393210 0.000358 19 H 10.463165 5.438307 7.179046 0.088979 1.237891 0.92197438E+01 0.92127333E+02 1.785794 1.685048 -0.930927 2.423914 0.998204 3.398445 9.056652 0.530762 1.154880 -0.740413 -0.021661 0.042870 -0.007102 0.048554 -0.009109 -0.004229 -0.010241 -0.022136 -0.000277 -0.017825 -0.000571 0.018396 1.807908 1.755482 -0.491640 -0.060438 2.135448 0.045910 1.532795 0.000359 20 H 2.006643 4.907476 5.464203 0.138422 1.004268 0.71934536E+01 0.67613235E+02 1.562577 1.499087 -0.818723 2.507011 0.999595 3.043009 7.886994 0.556242 1.171515 -0.737142 0.003913 0.020991 -0.028619 0.035707 -0.007411 -0.007321 -0.008727 -0.013024 0.012897 -0.017162 0.004103 0.013059 1.570748 1.331990 -0.002292 -0.095187 1.554155 -0.333361 1.826100 0.000279 21 H 3.714842 9.286749 1.602090 0.402758 0.572002 0.39569239E+01 0.34235455E+02 1.362140 1.342488 -1.828929 2.134605 0.996162 3.083309 9.530171 0.414470 1.708027 -0.627618 -0.007813 -0.014026 0.008221 0.018038 0.001076 0.000528 -0.002715 0.015319 0.025886 -0.012407 0.003400 0.009007 1.382706 1.282561 0.029474 -0.003172 1.681156 0.030940 1.184401 0.002008 22 H 5.296003 7.409048 11.101874 0.130698 1.016069 0.76578090E+01 0.75556795E+02 1.759722 1.686271 -1.423811 2.207278 0.992593 3.851000 11.386074 0.445816 1.392456 -0.683140 0.001700 -0.036619 -0.003988 0.036875 -0.004211 -0.005654 0.001457 -0.020857 -0.017991 -0.012607 -0.001963 0.014570 1.794629 1.549769 0.018930 -0.129249 2.252168 0.299465 1.581951 -0.000131 23 H 6.520858 11.268970 10.837956 0.130584 1.033160 0.75032379E+01 0.73816847E+02 1.796788 1.680823 -1.405924 2.217692 0.992927 3.869711 11.506857 0.440933 1.411973 -0.679277 0.019426 0.022934 -0.011982 0.032356 0.005222 -0.005115 -0.002110 0.004430 0.003400 -0.006463 -0.002463 0.008926 1.868683 1.743055 0.420183 -0.218215 2.232587 -0.313159 1.630407 -0.000053 24 H 2.864066 4.803009 1.296045 0.122097 1.222770 0.99007783E+01 0.10327739E+03 1.931740 1.874463 -1.493249 2.171489 0.992439 3.900611 11.530584 0.441219 1.330809 -0.696868 -0.024156 0.009447 0.031142 0.040529 -0.002340 -0.014751 0.002545 0.006101 0.019400 -0.011990 -0.006749 0.018738 1.931640 1.944089 -0.059841 -0.356596 1.840783 0.029058 2.010049 0.000122 25 H 7.366326 7.877683 8.245867 0.121351 1.183105 0.88403092E+01 0.87199241E+02 1.723027 1.638474 -0.929430 2.431526 0.998639 3.284329 8.626893 0.545278 1.138789 -0.744833 0.017319 0.004958 -0.030167 0.035136 0.004222 -0.006415 -0.001244 -0.006717 0.008226 -0.009287 0.001071 0.008215 1.744395 1.503737 -0.003133 -0.296934 1.484280 -0.113994 2.245168 0.000306 26 H 6.102338 7.399519 9.098332 0.104730 1.246337 0.10120513E+02 0.10453764E+03 1.848397 1.801947 -1.172361 2.297274 0.996146 3.765204 10.535506 0.492859 1.203131 -0.725689 -0.032268 -0.005364 0.000565 0.032716 -0.002196 0.001851 0.002425 0.010097 -0.022230 -0.008618 -0.000701 0.009319 1.848784 2.224769 0.310987 0.042610 1.736294 0.104674 1.585290 -0.000036 27 H 3.442705 5.901737 9.525804 0.095873 1.245492 0.94282045E+01 0.96135270E+02 1.901086 1.787595 -0.923358 2.436925 0.997584 3.573911 10.092222 0.472619 1.270986 -0.712388 -0.026652 0.043653 -0.001109 0.051158 -0.015291 -0.006445 -0.009659 -0.015615 -0.006785 -0.021877 0.002308 0.019569 1.945049 1.959448 -0.490948 -0.065859 2.295245 0.120942 1.580454 0.000177 28 H 4.881275 5.409837 7.812200 0.120651 1.140853 0.87641995E+01 0.86944253E+02 1.727152 1.675460 -0.894061 2.453960 0.998863 3.341804 9.032518 0.514032 1.201123 -0.729207 0.004118 0.021098 -0.027039 0.034542 -0.009637 -0.008677 -0.010413 -0.009991 0.013930 -0.020030 0.005911 0.014118 1.718722 1.483466 0.039692 -0.062137 1.743029 -0.284719 1.929672 0.000353 29 H 9.728495 12.391141 9.714139 0.128867 1.081898 0.83109453E+01 0.82972663E+02 1.787470 1.724388 -1.129936 2.350140 0.995851 3.627400 10.486639 0.457268 1.341686 -0.695526 0.020510 -0.031534 0.001577 0.037650 -0.008177 -0.009405 -0.001783 -0.014215 -0.010986 -0.016071 0.003001 0.013070 1.793628 1.797388 -0.388776 0.003901 1.958797 -0.120188 1.624700 0.000274 30 H 8.247037 12.967299 11.406680 0.099133 1.017489 0.74395518E+01 0.72830969E+02 1.757992 1.659759 -1.271750 2.271089 0.993674 3.862653 11.353670 0.450570 1.388591 -0.684025 -0.004769 -0.032324 0.038697 0.050646 -0.004344 -0.009734 -0.010766 -0.021310 -0.001445 -0.019437 0.001981 0.017456 1.800842 1.548213 0.072010 -0.094205 1.770219 -0.465006 2.084096 0.000191 31 H 6.429689 4.026558 6.692100 0.111367 1.126378 0.89546557E+01 0.90371190E+02 1.788452 1.749748 -1.012525 2.396102 0.997169 3.587941 10.165254 0.473360 1.282135 -0.709000 0.003352 0.020791 -0.028587 0.035506 -0.007729 -0.005208 -0.009906 -0.008340 0.017664 -0.016171 0.002407 0.013764 1.788474 1.617589 -0.082870 -0.114277 1.638185 -0.210299 2.109648 0.000008 32 H 11.251200 12.260624 8.123201 0.128269 1.042669 0.80031284E+01 0.78930534E+02 1.732337 1.680010 -1.063480 2.385152 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5.211438 0.088997 1.237878 0.92196210E+01 0.92125670E+02 1.785764 1.685022 -0.930912 2.423918 0.998205 3.398437 9.056568 0.530773 1.154860 -0.740417 0.021660 -0.042868 0.007102 0.048552 -0.009108 -0.004229 -0.010241 -0.022137 -0.000277 -0.017825 -0.000571 0.018396 1.807877 1.755452 -0.491625 -0.060437 2.135405 0.045909 1.532773 0.000356 36 H 12.635426 10.841960 6.926281 0.138426 1.004269 0.71934551E+01 0.67613235E+02 1.562574 1.499085 -0.818717 2.507013 0.999595 3.043012 7.886994 0.556245 1.171510 -0.737143 -0.003913 -0.020991 0.028619 0.035707 -0.007411 -0.007321 -0.008728 -0.013024 0.012898 -0.017162 0.004103 0.013059 1.570746 1.331988 -0.002292 -0.095187 1.554152 -0.333360 1.826097 0.000279 37 C 12.023169 13.533034 11.699095 0.604310 22.463531 0.25305000E+03 0.52863819E+04 7.493661 5.732084 -0.215468 1.987959 0.999076 22.738451 65.176176 0.602149 0.486912 -1.005970 0.044661 0.041158 -0.019059 0.063654 -0.071563 0.045611 -0.001128 0.072712 -0.042586 -0.082098 -0.019124 0.101222 8.816294 7.832513 3.682209 -2.132268 10.856919 -0.219456 7.759451 0.000660 38 C 11.187225 12.469338 12.323575 0.005563 37.298135 0.44818183E+03 0.10594413E+05 9.782418 7.107138 -0.161432 1.956531 0.998877 27.544479 78.847372 0.613080 0.422636 -1.062546 -0.025173 -0.030863 0.044709 0.059876 -0.005818 0.005986 0.011533 0.004358 0.005923 -0.016335 0.004969 0.011366 11.961748 10.770717 4.146167 -3.845355 16.714990 -1.124420 8.399537 0.004205 39 C 9.379406 7.443371 0.978848 -0.249124 36.188850 0.52351258E+03 0.12956592E+05 9.583436 7.724258 -0.176332 1.896478 0.998985 32.118247 96.274693 0.579062 0.427383 -1.052112 0.023119 0.008038 -0.035392 0.043031 -0.021644 0.024919 0.011881 -0.019617 -0.057110 -0.044214 0.010598 0.033616 10.535286 10.456664 1.772102 -4.406329 12.105912 -0.149605 9.043281 0.000250 40 C 8.585728 6.465863 1.572352 0.266891 30.501442 0.36358473E+03 0.81660682E+04 8.604927 6.485727 -0.026539 2.007304 0.999560 25.208022 70.600324 0.628573 0.433853 -1.054403 -0.047048 0.013645 0.029991 0.057439 -0.013057 -0.026965 0.022653 0.005481 0.012435 -0.027701 -0.015401 0.043102 9.811682 7.969068 -0.034963 -3.493253 13.315418 1.219391 8.150559 0.000334 41 C 8.657625 5.144629 1.136207 -0.238820 37.941490 0.51623519E+03 0.12706448E+05 9.849953 7.618713 -0.014649 1.948521 0.999562 31.642403 93.973067 0.590177 0.421645 -1.057784 0.006673 -0.016254 -0.025527 0.030989 0.009778 0.018328 -0.031574 0.060164 -0.001141 -0.053940 0.014669 0.039271 11.181951 8.128728 0.184858 -2.866747 17.089698 1.342182 8.327427 0.000409 42 C 9.510956 4.791918 0.095407 0.011364 38.194193 0.45060029E+03 0.10641923E+05 9.918457 7.100140 0.005695 2.006291 0.999316 27.383999 77.778011 0.618164 0.419540 -1.066901 -0.002542 0.046470 0.022976 0.051902 0.004674 0.009610 -0.010619 0.029886 0.036289 -0.025671 0.004727 0.020945 12.351864 8.387326 2.267994 -2.698008 20.938460 0.033416 7.729805 0.003507 43 C 11.237602 11.163044 11.845303 -0.169087 37.423007 0.50272099E+03 0.12347993E+05 9.932129 7.630201 -0.222679 1.888087 0.998937 31.549269 94.997950 0.574197 0.434286 -1.045241 -0.006458 0.000901 0.028120 0.028867 -0.013839 0.005574 0.001398 0.057872 0.056109 -0.041539 0.015287 0.026252 11.776327 8.802356 3.323448 -2.366098 18.930536 -1.351887 7.596088 0.001456 44 C 7.625617 7.975354 3.225243 -0.155650 27.519279 0.40029708E+03 0.92007161E+04 7.825107 6.559139 0.019148 2.000728 0.998717 28.473051 80.421271 0.661187 0.403035 -1.075026 -0.004863 -0.100090 -0.044867 0.109794 0.017012 -0.026110 0.044824 -0.017689 -0.002099 -0.059516 0.009702 0.049815 8.500824 7.843072 -2.435819 0.050144 9.855262 0.510429 7.804138 0.006125 45 C 6.744349 8.970259 2.475619 0.640831 20.358734 0.23934003E+03 0.49172734E+04 6.976461 5.583170 -0.043215 2.060109 0.999603 21.748503 61.267614 0.610407 0.488402 -1.007973 -0.032258 0.030285 -0.012717 0.046038 0.078962 -0.034146 -0.014134 0.043213 -0.149513 -0.066552 -0.048017 0.114569 7.708260 6.562834 -3.092761 0.998021 8.425048 1.102544 8.136899 -0.000713 46 C 10.548047 8.715295 12.065853 0.597500 22.057755 0.25900659E+03 0.54427816E+04 7.444571 5.828893 -0.227194 1.985017 0.998802 22.892537 65.827096 0.592520 0.491918 -1.003328 -0.002260 -0.066754 0.000846 0.066798 -0.011912 0.043165 -0.007087 0.143868 -0.100667 -0.057287 -0.046277 0.103563 8.663180 5.287083 0.904660 -1.179626 13.846917 0.453065 6.855539 0.000387 47 C 10.695493 10.651748 2.818835 0.085798 25.320415 0.34500491E+03 0.76983197E+04 7.616356 6.293384 0.130254 2.055474 0.999568 26.499000 75.581570 0.637619 0.430501 -1.049519 -0.010621 0.037691 -0.040232 0.056143 -0.001086 0.036833 0.006828 -0.002404 -0.066188 -0.046926 0.012534 0.034392 8.235765 7.845403 -1.888719 -2.957481 7.757029 0.107608 9.104864 -0.009132 48 C 9.837329 10.940439 3.846006 -0.207381 31.662878 0.46280229E+03 0.11061403E+05 8.689721 7.182282 0.139583 2.011681 0.999320 30.220447 87.845190 0.613099 0.417985 -1.062288 -0.003461 -0.001335 -0.010346 0.010991 0.012438 0.005937 -0.020766 0.009619 0.059049 -0.031582 0.002123 0.029459 9.443947 9.693230 -2.855403 -3.551144 8.633485 0.932642 10.005125 0.001479 49 C 5.249675 1.715108 3.828660 0.158569 31.918672 0.39248128E+03 0.89978135E+04 9.020466 6.765137 -0.204118 1.959796 0.999402 25.849193 73.477464 0.610974 0.437286 -1.050857 -0.022232 -0.000239 0.000642 0.022243 -0.009186 -0.007459 0.007522 0.010027 0.022929 -0.014694 -0.002833 0.017526 10.808843 11.118038 -2.966343 -5.755346 8.063029 0.850981 13.245463 -0.013067 50 C 5.409756 2.549780 2.735819 -0.181157 30.967493 0.45863952E+03 0.10949341E+05 8.611077 7.179560 0.085806 2.006918 0.998956 29.799842 86.887851 0.608743 0.421459 -1.058914 -0.011612 -0.010927 -0.010082 0.018865 0.000156 0.003666 0.017301 -0.018819 -0.067525 -0.028963 0.002147 0.026816 9.365572 9.013484 -1.628979 -3.476008 7.468645 -1.244722 11.614587 0.001358 51 C 6.298293 2.198047 1.725994 0.100529 26.185990 0.36165477E+03 0.81724150E+04 7.874766 6.509627 -0.020737 2.011558 0.999209 26.563819 76.457982 0.616880 0.439389 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0.91912635E+04 9.050486 6.833743 -0.218342 1.953845 0.999372 25.953289 73.856135 0.606725 0.438575 -1.050372 0.007020 -0.011819 -0.006202 0.015081 -0.007557 -0.009303 0.002043 0.011602 0.029489 -0.014700 -0.002234 0.016935 10.998032 10.759002 -3.016666 -5.982119 7.950907 1.526037 14.284186 -0.013666 55 C 6.214056 12.642724 7.300473 -0.194503 32.363689 0.50501561E+03 0.12314567E+05 8.858074 7.532692 0.085553 2.001428 0.998981 30.399239 88.733841 0.596163 0.421334 -1.062071 0.003273 0.005388 -0.000651 0.006338 -0.023170 0.001075 0.003469 -0.024049 -0.033294 -0.021290 -0.010500 0.031789 9.688059 8.553936 -1.463485 -3.856455 7.417690 -0.190570 13.092552 0.001715 56 C 5.337176 13.043891 8.354903 0.093082 26.111509 0.37068305E+03 0.84326509E+04 7.894829 6.604532 0.006062 2.018945 0.998123 26.910909 77.849922 0.610144 0.441278 -1.041620 -0.012345 0.053203 -0.011748 0.055865 0.018796 0.022227 -0.012158 0.000320 -0.016062 -0.035970 0.011179 0.024791 8.609563 7.376170 -1.634158 -2.817299 7.513054 -0.637822 10.939464 -0.004927 57 C 1.087055 4.609317 7.222413 0.083712 25.802864 0.33544925E+03 0.74200274E+04 7.657318 6.178334 0.113424 2.042517 0.999799 26.429443 74.636895 0.648904 0.426724 -1.053633 0.006842 -0.048534 0.028851 0.056875 0.000193 0.032323 -0.005714 -0.032285 -0.083862 -0.050152 0.018935 0.031217 8.451849 7.441055 -1.999559 -3.235842 7.105452 0.160351 10.809039 -0.009251 58 C 1.906108 4.304487 6.191525 -0.194453 30.120150 0.41308189E+03 0.95895352E+04 8.363692 6.764117 0.167079 2.030916 0.999716 29.153518 83.321565 0.635225 0.415353 -1.064735 -0.006061 0.005212 -0.002801 0.008470 0.017603 0.002440 -0.013125 -0.005210 0.044291 -0.027840 0.005142 0.022698 9.249317 8.737271 -2.763015 -3.732924 7.977230 0.884092 11.033450 0.001075 59 C 2.618900 2.216402 0.691389 0.604312 22.463519 0.25304995E+03 0.52863788E+04 7.493653 5.732081 -0.215465 1.987961 0.999076 22.738404 65.175957 0.602150 0.486911 -1.005971 -0.044665 -0.041159 0.019059 0.063657 -0.071560 0.045611 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25.207917 70.599835 0.628576 0.433852 -1.054404 0.047049 -0.013644 -0.029990 0.057438 -0.013056 -0.026965 0.022652 0.005482 0.012429 -0.027701 -0.015399 0.043100 9.811618 7.969015 -0.034953 -3.493221 13.315329 1.219372 8.150510 0.000335 63 C 5.984444 10.604807 11.254277 -0.238815 37.941277 0.51623259E+03 0.12706362E+05 9.849903 7.618686 -0.014629 1.948529 0.999562 31.642292 93.972521 0.590180 0.421644 -1.057785 -0.006671 0.016253 0.025528 0.030989 0.009778 0.018329 -0.031573 0.060171 -0.001141 -0.053942 0.014667 0.039274 11.181882 8.128687 0.184862 -2.866728 17.089572 1.342165 8.327387 0.000407 64 C 5.131113 10.957518 12.295077 0.011371 38.194168 0.45060014E+03 0.10641918E+05 9.918451 7.100137 0.005704 2.006294 0.999316 27.383993 77.777984 0.618165 0.419540 -1.066901 0.002541 -0.046470 -0.022977 0.051902 0.004674 0.009612 -0.010618 0.029892 0.036282 -0.025672 0.004726 0.020946 12.351853 8.387316 2.267997 -2.698000 20.938446 0.033410 7.729795 0.003506 65 C 3.404467 4.586392 0.545181 -0.169083 37.423038 0.50272149E+03 0.12348010E+05 9.932141 7.630210 -0.222696 1.888083 0.998937 31.549280 94.998036 0.574195 0.434287 -1.045241 0.006455 -0.000901 -0.028123 0.028869 -0.013839 0.005576 0.001396 0.057874 0.056103 -0.041539 0.015285 0.026254 11.776343 8.802363 3.323454 -2.366094 18.930577 -1.351894 7.596090 0.001454 66 C 7.016452 7.774082 9.165241 -0.155647 27.518841 0.40028983E+03 0.92004995E+04 7.825005 6.559066 0.019176 2.000742 0.998717 28.472717 80.419869 0.661193 0.403033 -1.075028 0.004865 0.100091 0.044865 0.109794 0.017013 -0.026108 0.044825 -0.017688 -0.002105 -0.059517 0.009702 0.049815 8.500702 7.842966 -2.435749 0.050142 9.855092 0.510412 7.804049 0.006126 67 C 7.897720 6.779177 9.914865 0.640829 20.358456 0.23933638E+03 0.49171797E+04 6.976413 5.583140 -0.043201 2.060118 0.999603 21.748276 61.266855 0.610407 0.488404 -1.007971 0.032261 -0.030282 0.012720 0.046039 0.078966 -0.034148 -0.014135 0.043214 -0.149512 -0.066555 -0.048018 0.114573 7.708201 6.562776 -3.092720 0.998012 8.424972 1.102540 8.136855 -0.000709 68 C 4.094022 7.034141 0.324631 0.597501 22.057955 0.25900950E+03 0.54428580E+04 7.444610 5.828921 -0.227199 1.985014 0.998802 22.892676 65.827586 0.592520 0.491917 -1.003328 0.002260 0.066754 -0.000845 0.066798 -0.011910 0.043163 -0.007087 0.143872 -0.100676 -0.057288 -0.046277 0.103565 8.663225 5.287109 0.904671 -1.179629 13.847001 0.453063 6.855566 0.000386 69 C 3.946576 5.097688 9.571649 0.085796 25.320635 0.34500850E+03 0.76984157E+04 7.616374 6.293395 0.130261 2.055473 0.999568 26.499161 75.581976 0.637622 0.430498 -1.049521 0.010619 -0.037693 0.040231 0.056143 -0.001089 0.036834 0.006826 -0.002401 -0.066193 -0.046927 0.012534 0.034393 8.235786 7.845424 -1.888727 -2.957490 7.757046 0.107610 9.104887 -0.009125 70 C 4.804740 4.808997 8.544478 -0.207382 31.663090 0.46280601E+03 0.11061512E+05 8.689752 7.182308 0.139581 2.011678 0.999320 30.220563 87.845534 0.613099 0.417985 -1.062288 0.003462 0.001334 0.010345 0.010990 0.012437 0.005937 -0.020768 0.009620 0.059049 -0.031583 0.002122 0.029461 9.443983 9.693280 -2.855422 -3.551168 8.633507 0.932666 10.005162 0.001475 71 C 9.392394 14.034328 8.561824 0.158574 31.918700 0.39248157E+03 0.89978194E+04 9.020459 6.765131 -0.204112 1.959798 0.999402 25.849201 73.477417 0.610975 0.437285 -1.050858 0.022232 0.000240 -0.000639 0.022242 -0.009188 -0.007460 0.007520 0.010024 0.022927 -0.014694 -0.002833 0.017527 10.808835 11.118031 -2.966339 -5.755347 8.063013 0.850987 13.245461 -0.013057 72 C 9.232313 13.199656 9.654665 -0.181152 30.967325 0.45863664E+03 0.10949250E+05 8.611031 7.179527 0.085818 2.006924 0.998956 29.799719 86.887258 0.608746 0.421458 -1.058915 0.011616 0.010928 0.010081 0.018867 0.000156 0.003666 0.017302 -0.018821 -0.067522 -0.028963 0.002146 0.026818 9.365519 9.013429 -1.628967 -3.475983 7.468601 -1.244715 11.614525 0.001355 73 C 8.343776 13.551389 10.664490 0.100532 26.185990 0.36165506E+03 0.81724230E+04 7.874772 6.509636 -0.020742 2.011557 0.999209 26.563802 76.457938 0.616879 0.439390 -1.043285 -0.009704 0.052121 -0.009938 0.053940 0.033434 0.028088 -0.000750 -0.013589 -0.042186 -0.045025 -0.001599 0.046625 8.563027 8.363554 -2.025425 -2.779794 7.975719 -0.965388 9.349808 -0.006936 74 C 6.475922 3.428905 7.429334 -0.124390 36.809187 0.44424732E+03 0.10546692E+05 9.804721 7.123481 -0.043147 1.963849 0.998878 29.694427 87.014873 0.602315 0.428342 -1.052120 -0.005916 0.018288 0.025058 0.031581 0.021365 0.004655 -0.008703 -0.022011 0.022511 -0.029753 0.007576 0.022177 12.055796 14.044012 -4.579569 -6.854571 8.187308 2.942186 13.936069 -0.007666 75 C 11.176962 12.841527 7.376055 -0.146714 37.629672 0.44920196E+03 0.10672787E+05 9.917158 7.129286 0.110158 2.013795 0.999119 29.646245 86.348181 0.607559 0.424308 -1.056701 0.025973 -0.006764 -0.006410 0.027594 0.017457 -0.001165 0.000568 -0.019592 0.018274 -0.023121 0.006148 0.016973 12.375802 13.988060 -4.756572 -7.017428 8.306842 3.068507 14.832504 -0.007407 76 C 12.075062 12.595564 6.186569 0.160689 31.933582 0.39930611E+03 0.91912929E+04 9.050495 6.833751 -0.218338 1.953845 0.999372 25.953327 73.856262 0.606725 0.438575 -1.050372 -0.007019 0.011818 0.006199 0.015079 -0.007558 -0.009304 0.002043 0.011602 0.029488 -0.014701 -0.002235 0.016936 10.998043 10.759017 -3.016673 -5.982126 7.950915 1.526044 14.284197 -0.013667 77 C 8.428013 3.106712 5.090011 -0.194501 32.363705 0.50501613E+03 0.12314582E+05 8.858072 7.532693 0.085556 2.001429 0.998981 30.399263 88.733901 0.596163 0.421334 -1.062071 -0.003272 -0.005390 0.000652 0.006339 -0.023171 0.001075 0.003468 -0.024053 -0.033293 -0.021290 -0.010500 0.031790 9.688053 8.553933 -1.463488 -3.856446 7.417694 -0.190571 13.092532 0.001717 78 C 9.304893 2.705545 4.035581 0.093083 26.111471 0.37068247E+03 0.84326333E+04 7.894817 6.604525 0.006067 2.018947 0.998123 26.910875 77.849767 0.610144 0.441278 -1.041621 0.012344 -0.053204 0.011747 0.055866 0.018796 0.022228 -0.012158 0.000320 -0.016059 -0.035971 0.011179 0.024791 8.609548 7.376160 -1.634160 -2.817289 7.513050 -0.637822 10.939434 -0.004932 79 C 3.716514 11.140119 5.168071 0.083704 25.803302 0.33545637E+03 0.74202271E+04 7.657414 6.178411 0.113409 2.042507 0.999799 26.429746 74.638051 0.648897 0.426726 -1.053632 -0.006843 0.048535 -0.028853 0.056877 0.000192 0.032323 -0.005713 -0.032284 -0.083864 -0.050152 0.018936 0.031217 8.451958 7.441151 -1.999572 -3.235903 7.105512 0.160362 10.809211 -0.009258 80 C 12.735961 11.444949 6.198959 -0.194450 30.120222 0.41308288E+03 0.95895647E+04 8.363702 6.764124 0.167074 2.030914 0.999716 29.153580 83.321798 0.635224 0.415353 -1.064735 0.006060 -0.005211 0.002799 0.008468 0.017604 0.002440 -0.013127 -0.005210 0.044296 -0.027842 0.005141 0.022701 9.249328 8.737279 -2.763013 -3.732929 7.977234 0.884090 11.033471 0.001074 81 N 7.026339 1.067369 1.753253 -0.230814 34.490214 0.52973048E+03 0.12861204E+05 8.862908 7.479112 -0.033023 2.014702 0.998678 27.964597 77.228989 0.637093 0.395983 -1.096393 -0.112282 0.032180 0.115520 0.164279 0.017260 0.067385 -0.039025 -0.064844 -0.111068 -0.104685 0.037455 0.067229 9.613181 8.894050 -2.202656 -2.761431 9.803964 -0.867734 10.141529 0.029296 82 N 0.873747 3.849566 8.294190 -0.258351 34.965826 0.54195645E+03 0.13241448E+05 8.912313 7.526965 0.085647 2.044720 0.998004 28.489069 79.085090 0.639482 0.392019 -1.098479 0.105739 -0.053345 -0.117258 0.166661 0.008386 0.045719 -0.045036 -0.076512 -0.035012 -0.079383 0.007625 0.071758 9.824879 8.287291 -2.189876 -3.166435 8.606467 -0.013303 12.580880 0.029698 83 N 7.615730 14.682067 10.637231 -0.230807 34.490181 0.52972986E+03 0.12861173E+05 8.862857 7.479072 -0.032931 2.014729 0.998678 27.964611 77.228739 0.637100 0.395979 -1.096397 0.112287 -0.032189 -0.115521 0.164285 0.017265 0.067387 -0.039034 -0.064846 -0.111048 -0.104690 0.037455 0.067235 9.613122 8.893991 -2.202635 -2.761409 9.803899 -0.867740 10.141474 0.029277 84 N 13.768322 11.899870 4.096294 -0.258346 34.965771 0.54195507E+03 0.13241408E+05 8.912304 7.526955 0.085640 2.044718 0.998004 28.489051 79.085055 0.639482 0.392019 -1.098479 -0.105742 0.053344 0.117259 0.166663 0.008385 0.045720 -0.045036 -0.076514 -0.035010 -0.079383 0.007625 0.071758 9.824872 8.287290 -2.189878 -3.166439 8.606459 -0.013293 12.580867 0.029692 85 O 12.551845 13.305132 10.572800 -0.544129 33.879309 0.57178028E+03 0.13965463E+05 8.287294 7.416362 0.288059 2.145514 0.995411 27.665175 73.418484 0.695178 0.360731 -1.137060 0.000766 -0.010921 0.038726 0.040243 -0.017946 -0.011121 -0.014045 0.039342 0.075961 -0.043570 0.012455 0.031115 8.839135 8.548031 1.432758 -3.072372 6.993913 -0.914513 10.975460 0.047180 86 O 12.157093 14.603700 12.347117 -0.589462 43.304674 0.65658217E+03 0.16621044E+05 9.907893 8.010117 0.101616 2.063199 0.996323 28.983982 78.618819 0.660263 0.366454 -1.131218 -0.012506 -0.035393 0.005204 0.037897 -0.035193 0.058454 0.023519 0.047394 -0.105811 -0.085136 0.006972 0.078164 11.674508 8.800908 4.492569 0.705763 18.148402 4.116541 8.074213 0.033408 87 O 7.705510 6.680098 2.616870 -0.199940 24.314495 0.32128315E+03 0.67703376E+04 6.615229 5.463463 0.479628 2.268589 0.999195 22.536051 54.920928 0.834266 0.348401 -1.151007 0.078030 0.176941 -0.052423 0.200363 -0.054278 -0.085970 0.134574 -0.116674 0.033946 -0.130105 -0.073695 0.203800 7.183743 5.832180 -1.910275 -2.287759 8.681658 2.454489 7.037391 0.001694 88 O 6.298228 9.902162 3.212853 -0.586740 35.186573 0.55197326E+03 0.13342326E+05 8.403505 7.202914 0.482020 2.194198 0.997086 28.024500 73.606542 0.718891 0.352476 -1.145465 0.009951 -0.014821 -0.033051 0.037564 -0.002054 -0.025875 0.030313 -0.001725 -0.168504 -0.071742 0.025908 0.045834 9.189446 8.290709 -3.967719 -1.014200 11.510776 3.194815 7.766852 0.042556 89 O 6.542484 8.791989 1.267547 -0.541844 36.442055 0.61407881E+03 0.15275670E+05 8.763546 7.771442 0.102791 2.083386 0.996260 27.942574 74.949860 0.667605 0.368817 -1.130253 0.002054 -0.013595 0.008935 0.016397 0.069052 -0.007374 0.004438 0.054609 0.078731 -0.087912 0.026407 0.061505 9.215953 8.071555 -1.132660 2.840841 6.957466 0.673110 12.618839 0.033096 90 O 9.160587 2.516515 0.531552 -0.599817 44.624760 0.71294575E+03 0.18431344E+05 10.143626 8.385661 -0.071193 2.009340 0.994691 29.324232 80.496984 0.640555 0.369870 -1.128105 0.023536 0.024689 -0.040959 0.053302 -0.000119 0.011780 -0.039349 0.037304 -0.080640 -0.057828 0.020612 0.037215 11.887047 9.076108 3.928394 -1.213228 17.953393 -2.881861 8.631640 0.045528 91 O 10.973556 8.418183 10.925929 -0.568865 27.351271 0.47262171E+03 0.10991879E+05 7.051168 6.658966 0.715381 2.274026 0.998269 27.486870 70.866239 0.748543 0.351829 -1.145739 -0.008131 -0.019573 0.038603 0.044039 -0.024876 0.014921 0.047722 0.109317 0.040400 -0.090640 0.036339 0.054301 7.109361 5.760603 -0.261286 -1.044581 7.872647 1.515635 7.694831 0.008144 92 O 10.784017 5.607624 11.032487 -0.911558 46.942741 0.99210999E+03 0.27980549E+05 10.384706 9.710607 -0.429367 1.823459 0.998447 35.286599 102.643761 0.609320 0.356422 -1.133576 0.023206 -0.025580 0.005169 0.034922 0.037430 0.008877 -0.027932 -0.058224 0.051020 -0.061462 0.008565 0.052896 11.271595 12.510628 -0.086842 1.789600 11.769458 1.610517 9.534699 0.121815 93 O 2.090224 2.444304 1.817684 -0.544121 33.879083 0.57177568E+03 0.13965320E+05 8.287251 7.416328 0.288065 2.145518 0.995411 27.665077 73.418108 0.695180 0.360731 -1.137061 -0.000771 0.010920 -0.038728 0.040245 -0.017948 -0.011119 -0.014045 0.039346 0.075963 -0.043572 0.012458 0.031114 8.839085 8.547983 1.432747 -3.072345 6.993881 -0.914508 10.975392 0.047169 94 O 2.484976 1.145736 0.043367 -0.589440 43.303918 0.65656836E+03 0.16620606E+05 9.907785 8.010038 0.101580 2.063194 0.996322 28.983672 78.617759 0.660266 0.366455 -1.131218 0.012492 0.035398 -0.005195 0.037895 -0.035187 0.058450 0.023515 0.047405 -0.105828 -0.085130 0.006965 0.078165 11.674371 8.800802 4.492500 0.705757 18.148180 4.116492 8.074132 0.033409 95 O 6.936559 9.069338 9.773614 -0.199937 24.314026 0.32127629E+03 0.67701533E+04 6.615134 5.463397 0.479669 2.268606 0.999195 22.535877 54.920247 0.834273 0.348400 -1.151009 -0.078025 -0.176941 0.052423 0.200360 -0.054277 -0.085972 0.134574 -0.116669 0.033946 -0.130107 -0.073693 0.203799 7.183631 5.832093 -1.910228 -2.287714 8.681507 2.454440 7.037292 0.001694 96 O 8.343841 5.847274 9.177631 -0.586740 35.185972 0.55196240E+03 0.13341996E+05 8.403418 7.202851 0.482028 2.194206 0.997086 28.024214 73.605572 0.718893 0.352477 -1.145465 -0.009947 0.014818 0.033044 0.037556 -0.002051 -0.025878 0.030312 -0.001729 -0.168505 -0.071744 0.025911 0.045833 9.189340 8.290610 -3.967651 -1.014185 11.510628 3.194773 7.766781 0.042565 97 O 8.099585 6.957447 11.122937 -0.541850 36.442018 0.61407856E+03 0.15275666E+05 8.763559 7.771457 0.102717 2.083366 0.996259 27.942516 74.949767 0.667602 0.368818 -1.130251 -0.002059 0.013599 -0.008948 0.016408 0.069047 -0.007378 0.004438 0.054607 0.078708 -0.087903 0.026399 0.061504 9.215966 8.071563 -1.132660 2.840838 6.957481 0.673114 12.618855 0.033106 98 O 5.481482 13.232921 11.858932 -0.599791 44.624457 0.71294009E+03 0.18431171E+05 10.143604 8.385646 -0.071243 2.009326 0.994691 29.324107 80.496728 0.640553 0.369872 -1.128103 -0.023522 -0.024688 0.040962 0.053298 -0.000111 0.011783 -0.039354 0.037322 -0.080657 -0.057840 0.020619 0.037221 11.887014 9.076089 3.928386 -1.213225 17.953330 -2.881856 8.631624 0.045524 99 O 3.668513 7.331253 1.464555 -0.568839 27.351183 0.47261977E+03 0.10991821E+05 7.051140 6.658942 0.715396 2.274029 0.998269 27.486878 70.866181 0.748546 0.351827 -1.145740 0.008126 0.019574 -0.038608 0.044043 -0.024878 0.014922 0.047722 0.109327 0.040392 -0.090644 0.036337 0.054307 7.109330 5.760582 -0.261285 -1.044574 7.872612 1.515627 7.694796 0.008141 100 O 3.858052 10.141812 1.357997 -0.911550 46.942359 0.99209940E+03 0.27980184E+05 10.384663 9.710567 -0.429414 1.823449 0.998447 35.286447 102.643292 0.609320 0.356423 -1.133575 -0.023188 0.025588 -0.005161 0.034915 0.037433 0.008869 -0.027938 -0.058221 0.050996 -0.061458 0.008554 0.052904 11.271549 12.510566 -0.086839 1.789589 11.769426 1.610507 9.534654 0.121798 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 11.999747 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= 7441 The rms potential error without charges in kcal/mol is= 7.03278 The rms potential error with partial charges in kcal/mol is= 0.60742 The RRMSE value at monopole order= 0.08637 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.60576 The RRMSE value at monopole order with cloud penetration is= 0.08613 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.29572 The RRMSE value at dipole order= 0.04205 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.30216 The RRMSE value at dipole order with cloud penetration= 0.04296 ****************************************************** 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.