306 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.678800 0.000000 0.000000 }, { 4.839403 16.719511 0.000000 }, { 4.839412 5.954706 30.459771 }] Zn 8.451439 10.387623 14.870765 1.014953 Zn 10.743572 8.890922 16.377000 0.936503 Zn 3.612032 0.949485 0.359121 1.014657 Zn 10.743577 8.400892 29.312656 0.936571 Zn 10.906176 12.286594 15.589006 1.014952 Zn 8.614043 13.783295 14.082771 0.936500 Zn 15.745583 21.724732 30.100650 1.014659 Zn 8.614038 14.273325 1.147115 0.936568 Si 11.922741 18.901665 11.944799 0.655586 Si 11.922736 9.154954 3.285086 0.655843 Si 7.434874 3.772552 18.514972 0.655587 Si 7.434879 13.519263 27.174685 0.655842 Si 4.827795 8.645907 22.844828 0.663052 Si 4.851020 14.028310 7.614943 0.663051 H 6.719028 5.034082 11.510747 0.099387 H 7.423645 7.019346 12.497644 0.118882 H 9.973042 4.901977 14.846092 0.109262 H 9.159054 2.924202 13.923161 0.097791 H 9.943039 16.754593 12.144311 0.093244 H 7.744983 16.545366 12.793104 0.100085 H 16.261360 18.347037 13.627702 0.099252 H 2.838798 3.715791 13.850058 0.105190 H 5.051371 3.913291 13.243908 0.093408 H 8.491215 3.666551 9.741035 0.086383 H 8.369262 3.807628 7.477874 0.104206 H 7.127471 2.252400 6.296035 0.105377 H 10.926403 17.243656 7.496150 0.100661 H 10.716374 17.391689 9.792816 0.090714 H 11.965909 17.012381 14.215575 0.093871 H 13.228024 15.149961 14.849138 0.115191 H 5.816966 15.600194 11.550345 0.111452 H 14.148477 17.361382 10.843678 0.100754 H 14.397224 10.229306 20.313621 0.101012 H 6.010543 10.395025 18.415978 0.120598 H 8.732222 7.911778 20.030345 0.107890 H 7.413970 7.709277 21.927989 0.093792 H 11.944616 8.237799 21.586840 0.088853 H 10.659271 6.496043 20.819253 0.101487 H 11.373566 4.358875 21.142127 0.097906 H 8.499934 20.647336 22.323966 0.101384 H 4.968137 5.733115 23.091552 0.090251 H 11.558425 6.303027 3.719138 0.098895 H 2.584241 4.317762 2.732241 0.118397 H 5.133637 6.435131 0.383793 0.109414 H 4.319650 8.412906 1.306724 0.097851 H 9.943034 11.302027 3.085575 0.093431 H 7.744979 11.511254 2.436782 0.100447 H 6.582554 9.709583 1.602184 0.099298 H 7.678194 7.621317 1.379828 0.104673 H 9.890768 7.423817 1.985977 0.091754 H 3.651815 7.670557 5.488851 0.086287 H 3.529862 7.529481 7.752012 0.104490 H 11.966873 9.084709 8.933851 0.106934 H 10.926402 10.812964 7.733736 0.100147 H 10.716371 10.664930 5.437069 0.089314 H 11.965903 11.044238 1.014310 0.093863 H 13.228018 12.906659 0.380747 0.114678 H 5.816962 12.456425 3.679540 0.111285 H 4.469673 10.695238 4.386207 0.100150 H 4.718425 7.062508 25.376035 0.100814 H 6.010546 6.896790 27.273679 0.120131 H 8.732224 9.380037 25.659311 0.108250 H 7.413971 9.582538 23.761667 0.093733 H 11.944617 9.054016 24.102817 0.088404 H 10.659273 10.795772 24.870403 0.102062 H 11.373569 12.932940 24.547529 0.099503 H 13.339333 13.363990 23.365690 0.101037 H 14.646938 11.558700 22.598104 0.091146 H 12.638587 17.640135 18.949024 0.099387 H 11.933970 15.654871 17.962127 0.118882 H 9.384573 17.772240 15.613679 0.109262 H 10.198561 19.750015 16.536610 0.097791 H 9.414576 5.919624 18.315460 0.093244 H 11.612632 6.128851 17.666667 0.100085 H 3.096255 4.327180 16.832069 0.099252 H 16.518817 18.958426 16.609713 0.105190 H 14.306244 18.760926 17.215863 0.093408 H 10.866400 19.007666 20.718736 0.086382 H 10.988353 18.866589 22.981897 0.104205 H 12.230144 20.421817 24.163736 0.105376 H 8.431212 5.430561 22.963621 0.100661 H 8.641241 5.282528 20.666955 0.090714 H 7.391706 5.661836 16.244196 0.093871 H 6.129591 7.524256 15.610633 0.115191 H 13.540649 7.074023 18.909426 0.111453 H 5.209138 5.312835 19.616093 0.100755 H 4.960391 12.444911 10.146150 0.101013 H 13.347072 12.279192 12.043793 0.120598 H 10.625393 14.762439 10.429426 0.107890 H 11.943645 14.964940 8.531782 0.093792 H 7.412999 14.436418 8.872931 0.088853 H 8.698344 16.178174 9.640518 0.101486 H 7.984049 18.315342 9.317644 0.097906 H 10.857681 2.026881 8.135805 0.101383 H 14.389478 16.941102 7.368219 0.090251 H 7.799190 16.371190 26.740633 0.098896 H 16.773374 18.356455 27.727530 0.118398 H 14.223978 16.239086 30.075978 0.109414 H 15.037965 14.261311 29.153047 0.097851 H 9.414581 11.372190 27.374196 0.093431 H 11.612636 11.162963 28.022989 0.100447 H 12.775061 12.964634 28.857587 0.099298 H 11.679421 15.052900 29.079943 0.104674 H 9.466847 15.250400 28.473794 0.091754 H 15.705800 15.003660 24.970920 0.086288 H 15.827753 15.144736 22.707759 0.104492 H 7.390742 13.589508 21.525920 0.106936 H 8.431213 11.861253 22.726035 0.100147 H 8.641244 12.009287 25.022702 0.089314 H 7.391712 11.629979 29.445461 0.093864 H 6.129597 9.767558 30.079024 0.114680 H 13.540653 10.217792 26.780231 0.111286 H 14.887942 11.978979 26.073564 0.100151 H 14.639190 15.611709 5.083736 0.100813 H 13.347069 15.777427 3.186092 0.120131 H 10.625391 13.294180 4.800460 0.108250 H 11.943644 13.091679 6.698104 0.093733 H 7.412998 13.620201 6.356954 0.088404 H 8.698342 11.878445 5.589368 0.102063 H 7.984046 9.741277 5.912242 0.099503 H 6.018282 9.310227 7.094081 0.101036 H 4.710677 11.115517 7.861667 0.091146 C 7.837897 3.750539 12.628621 -0.188437 C 7.359765 5.000501 12.211322 -0.081451 C 7.789504 6.190524 12.783966 -0.105603 C 8.764159 6.155704 13.786092 -0.030142 C 9.288750 4.932860 14.188161 -0.098214 C 8.809649 3.752722 13.621610 -0.077041 C 9.174541 7.431610 14.461081 0.617715 C 10.166619 18.742540 12.589023 -0.211742 C 9.485232 17.513734 12.488506 -0.076430 C 8.177626 17.385715 12.875345 -0.074407 C 7.492367 18.440805 13.371839 -0.083901 C 3.305316 2.965752 13.502816 -0.094819 C 4.614857 3.078095 13.128161 -0.080524 C 7.093597 2.261698 10.063908 -0.206786 C 7.890162 3.087945 9.287184 -0.076235 C 7.878547 3.136806 7.937816 -0.091769 C 7.167154 2.224177 7.246380 -0.082186 C 11.335817 17.966165 7.959138 -0.095450 C 11.254515 18.024652 9.335920 -0.083736 C 12.917334 17.391769 12.459874 -0.189093 C 12.674397 16.716559 13.655115 -0.073815 C 13.439990 15.621264 14.051092 -0.106099 C 14.502721 15.229038 13.278023 -0.007832 C 14.765017 15.880025 12.088874 -0.092932 C 13.970387 16.938870 11.674926 -0.071654 C 5.745343 14.126415 13.729742 0.566467 C 5.921499 8.966175 21.361437 -0.196123 C 5.539186 9.751820 20.270978 -0.073001 C 6.311554 9.855248 19.140006 -0.094414 C 7.506886 9.199065 19.033397 -0.018003 C 7.913396 8.389566 20.088219 -0.103995 C 7.124574 8.276691 21.221322 -0.082687 C 8.362491 9.298691 17.821403 0.598193 C 13.434184 7.178395 22.436667 -0.210484 C 12.242723 7.349190 21.745231 -0.069828 C 11.473258 6.323462 21.279196 -0.088325 C 11.888479 5.083125 21.477185 -0.072192 C 13.060582 4.822045 22.168621 -0.098610 C 4.154150 5.901275 22.634656 -0.078889 C 2.998495 7.586570 2.601264 -0.189663 C 2.520362 6.336607 3.018563 -0.079733 C 2.950100 5.146585 2.445920 -0.105796 C 3.924755 5.181404 1.443793 -0.029168 C 4.449346 6.404249 1.041724 -0.098487 C 3.970246 7.584386 1.608276 -0.076939 C 4.335135 3.905499 0.768805 0.617605 C 10.166614 9.314080 2.640862 -0.211505 C 9.485227 10.542885 2.741379 -0.076895 C 8.177621 10.670904 2.354540 -0.075956 C 7.492361 9.615814 1.858046 -0.082820 C 8.144712 8.371357 1.727069 -0.094061 C 9.454254 8.259013 2.101724 -0.078877 C 11.932996 9.075410 5.165977 -0.206896 C 3.050761 8.249164 5.942701 -0.076550 C 12.717947 8.200302 7.292069 -0.091481 C 12.006556 9.112932 7.983506 -0.084753 C 11.335815 10.090455 7.270747 -0.094149 C 11.254513 10.031968 5.893966 -0.082211 C 12.917329 10.664850 2.770012 -0.189588 C 12.674391 11.340060 1.574770 -0.073662 C 3.761184 12.435356 1.178793 -0.106056 C 4.823917 12.827582 1.951862 -0.006862 C 5.086213 12.176594 3.141012 -0.093195 C 4.291583 11.117750 3.554960 -0.070874 C 5.745339 13.930204 1.500144 0.565199 C 5.921500 8.325639 24.328219 -0.197587 C 5.539188 7.539994 25.418679 -0.073281 C 6.311556 7.436567 26.549650 -0.092390 C 7.506888 8.092750 26.656259 -0.016436 C 7.913398 8.902248 25.601438 -0.107330 C 7.124575 9.015124 24.468334 -0.079969 C 8.362495 7.993124 27.868254 0.597142 C 13.434185 10.113420 23.252989 -0.210202 C 12.242724 9.942624 23.944426 -0.069253 C 11.473260 10.968352 24.410460 -0.088996 C 11.888481 12.208689 24.212472 -0.074101 C 13.060583 12.469770 23.521035 -0.097710 C 13.832951 11.390540 23.055001 -0.080338 C 11.519718 18.923678 17.831150 -0.188438 C 11.997850 17.673716 18.248449 -0.081450 C 11.568111 16.483693 17.675805 -0.105603 C 10.593456 16.518513 16.673679 -0.030142 C 10.068865 17.741357 16.271610 -0.098214 C 10.547966 18.921495 16.838161 -0.077041 C 10.183074 15.242607 15.998690 0.617714 C 9.190996 3.931677 17.870748 -0.211742 C 9.872383 5.160483 17.971265 -0.076430 C 11.179989 5.288502 17.584426 -0.074407 C 11.865248 4.233412 17.087932 -0.083901 C 16.052299 19.708465 16.956955 -0.094820 C 14.742758 19.596122 17.331610 -0.080523 C 12.264018 20.412519 20.395863 -0.206787 C 11.467453 19.586272 21.172587 -0.076235 C 11.479068 19.537411 22.521955 -0.091770 C 12.190461 20.450040 23.213391 -0.082186 C 8.021798 4.708052 22.500633 -0.095450 C 8.103100 4.649565 21.123851 -0.083736 C 6.440281 5.282448 17.999897 -0.189096 C 6.683218 5.957658 16.804656 -0.073814 C 5.917625 7.052953 16.408679 -0.106097 C 4.854894 7.445179 17.181748 -0.007837 C 4.592598 6.794192 18.370897 -0.092932 C 5.387228 5.735347 18.784845 -0.071652 C 13.612272 8.547802 16.730029 0.566478 C 13.436116 13.708042 9.098334 -0.196123 C 13.818429 12.922397 10.188793 -0.073000 C 13.046061 12.818969 11.319765 -0.094413 C 11.850729 13.475152 11.426374 -0.018003 C 11.444219 14.284651 10.371552 -0.103995 C 12.233041 14.397526 9.238449 -0.082687 C 10.995124 13.375526 12.638368 0.598192 C 5.923431 15.495822 8.023104 -0.210483 C 7.114892 15.325027 8.714540 -0.069827 C 7.884357 16.350755 9.180575 -0.088325 C 7.469136 17.591092 8.982586 -0.072192 C 6.297033 17.852172 8.291150 -0.098609 C 15.203465 16.772942 7.825115 -0.078889 C 16.359120 15.087647 27.858507 -0.189663 C 16.837253 16.337610 27.441208 -0.079733 C 16.407515 17.527632 28.013851 -0.105795 C 15.432860 17.492813 29.015978 -0.029167 C 14.908269 16.269968 29.418047 -0.098487 C 15.387369 15.089831 28.851495 -0.076939 C 15.022480 18.768718 29.690966 0.617605 C 9.191001 13.360137 27.818909 -0.211505 C 9.872388 12.131332 27.718392 -0.076895 C 11.179994 12.003313 28.105231 -0.075956 C 11.865254 13.058403 28.601725 -0.082821 C 11.212903 14.302860 28.732702 -0.094061 C 9.903361 14.415204 28.358047 -0.078876 C 7.424619 13.598807 25.293794 -0.206896 C 16.306854 14.425053 24.517070 -0.076550 C 6.639668 14.473915 23.167702 -0.091481 C 7.351059 13.561285 22.476265 -0.084753 C 8.021800 12.583762 23.189024 -0.094149 C 8.103102 12.642249 24.565805 -0.082211 C 6.440286 12.009367 27.689759 -0.189589 C 6.683224 11.334157 28.885001 -0.073660 C 15.596431 10.238861 29.280978 -0.106056 C 14.533698 9.846635 28.507909 -0.006863 C 14.271402 10.497623 27.318759 -0.093195 C 15.066032 11.556467 26.904811 -0.070874 C 13.612276 8.744013 28.959627 0.565206 C 13.436115 14.348578 6.131552 -0.197587 C 13.818427 15.134223 5.041092 -0.073281 C 13.046059 15.237650 3.910121 -0.092390 C 11.850727 14.581467 3.803512 -0.016436 C 11.444217 13.771969 4.858333 -0.107330 C 12.233040 13.659093 5.991437 -0.079969 C 10.995120 14.681093 2.591517 0.597142 C 5.923430 12.560797 7.206782 -0.210202 C 7.114891 12.731593 6.515345 -0.069253 C 7.884355 11.705865 6.049311 -0.088996 C 7.469134 10.465528 6.247299 -0.074101 C 6.297032 10.204447 6.938736 -0.097709 C 5.524664 11.283677 7.404770 -0.080338 O 8.427338 8.433375 14.277713 -0.566516 O 10.201462 7.386073 15.186023 -0.515776 O 6.931964 14.195956 13.248173 -0.532248 O 5.359159 13.254829 14.517431 -0.410614 O 10.585711 10.322427 15.094035 -0.750892 O 9.490071 8.706518 17.850644 -0.547415 O 7.941463 9.979346 16.847299 -0.558852 O 3.587932 2.903733 0.952172 -0.565148 O 5.362056 3.951035 0.043862 -0.516331 O 6.931960 13.860664 1.981713 -0.532431 O 5.359154 14.801790 0.712454 -0.409917 O 5.746304 1.014681 0.135851 -0.751266 O 9.490075 8.585297 27.839012 -0.547448 O 7.941467 7.312469 28.842357 -0.558694 O 10.930277 14.240842 16.182058 -0.566516 O 9.156153 15.288144 15.273748 -0.515776 O 12.425651 8.478261 17.211598 -0.532248 O 4.319656 9.419388 15.942340 -0.410620 O 8.771904 12.351790 15.365736 -0.750884 O 9.867544 13.967699 12.609127 -0.547415 O 11.416152 12.694871 13.612472 -0.558850 O 15.769683 19.770484 29.507599 -0.565148 O 13.995559 18.723182 30.415909 -0.516330 O 12.425655 8.813553 28.478058 -0.532433 O 13.998461 7.872427 29.747317 -0.409930 O 13.611311 21.659536 30.323920 -0.751264 O 9.867540 14.088920 2.620759 -0.547448 O 11.416148 15.361748 1.617414 -0.558694 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 Zn 8.451439 10.387623 14.870765 1.014953 86.531120 0.16801324E+04 0.52358972E+05 16.677205 13.898957 0.091645 1.902621 0.999004 44.858434 123.600168 0.455834 0.431174 -1.115895 -0.086383 -0.002448 -0.022941 0.089411 0.025069 0.012606 0.061032 0.248455 0.033748 -0.153936 0.029351 0.124586 20.548485 13.373191 2.679251 -0.855740 33.261012 -3.942779 15.011252 0.018844 2 Zn 10.743572 8.890922 16.377000 0.936503 91.867070 0.17985659E+04 0.56960297E+05 17.031844 14.168450 0.021866 1.873934 0.998516 46.291985 128.198138 0.462073 0.418552 -1.125244 0.031624 -0.051033 -0.006979 0.060442 -0.020695 -0.034965 -0.046858 -0.057107 0.214836 -0.086758 -0.010127 0.096884 20.494701 25.785319 -1.535196 1.685845 19.615693 -3.110071 16.083090 0.058026 3 Zn 3.612032 0.949485 0.359121 1.014657 86.559599 0.16810074E+04 0.52393299E+05 16.680761 13.902619 0.063525 1.895815 0.999016 44.868583 123.638308 0.455769 0.431176 -1.115889 -0.085526 0.002339 0.023304 0.088675 -0.024992 -0.012425 0.060526 0.251158 0.032895 -0.154702 0.028842 0.125860 20.551995 13.376729 -2.680128 0.856152 33.263921 -3.946580 15.015337 0.018802 4 Zn 10.743577 8.400892 29.312656 0.936571 91.849972 0.17979710E+04 0.56935520E+05 17.028071 14.164649 0.019115 1.873223 0.998524 46.287780 128.170798 0.462216 0.418466 -1.125326 0.031851 0.050629 0.006800 0.060200 0.020434 0.035927 -0.046919 -0.057185 0.215149 -0.087166 -0.010140 0.097307 20.490721 25.781627 1.534827 -1.683288 19.610656 -3.109382 16.079880 0.058004 5 Zn 10.906176 12.286594 15.589006 1.014952 86.531452 0.16801388E+04 0.52359220E+05 16.677244 13.898979 0.091648 1.902621 0.999004 44.858520 123.600456 0.455833 0.431173 -1.115896 0.086382 0.002451 0.022939 0.089409 0.025073 0.012605 0.061033 0.248458 0.033743 -0.153938 0.029350 0.124588 20.548548 13.373208 2.679260 -0.855741 33.261168 -3.942792 15.011269 0.018843 6 Zn 8.614043 13.783295 14.082771 0.936500 91.866739 0.17985601E+04 0.56960060E+05 17.031803 14.168426 0.021881 1.873939 0.998516 46.291907 128.197822 0.462074 0.418552 -1.125244 -0.031623 0.051031 0.006980 0.060440 -0.020693 -0.034966 -0.046860 -0.057111 0.214833 -0.086758 -0.010128 0.096886 20.494635 25.785219 -1.535170 1.685838 19.615631 -3.110047 16.083055 0.058028 7 Zn 15.745583 21.724732 30.100650 1.014659 86.559359 0.16810019E+04 0.52393079E+05 16.680726 13.902592 0.063530 1.895817 0.999016 44.868535 123.638090 0.455770 0.431176 -1.115889 0.085527 -0.002339 -0.023304 0.088675 -0.024992 -0.012427 0.060525 0.251158 0.032893 -0.154701 0.028841 0.125861 20.551948 13.376702 -2.680121 0.856149 33.263841 -3.946565 15.015301 0.018800 8 Zn 8.614038 14.273325 1.147115 0.936568 91.849909 0.17979699E+04 0.56935485E+05 17.028072 14.164652 0.019118 1.873224 0.998524 46.287752 128.170756 0.462216 0.418466 -1.125325 -0.031850 -0.050629 -0.006801 0.060199 0.020434 0.035928 -0.046920 -0.057188 0.215148 -0.087167 -0.010140 0.097307 20.490721 25.781614 1.534819 -1.683285 19.610665 -3.109384 16.079883 0.057998 9 Si 11.922741 18.901665 11.944799 0.655586 118.944136 0.24242935E+04 0.85192833E+05 19.163176 15.286657 0.250841 1.837737 0.997021 54.867445 176.176445 0.482189 0.361469 -1.133467 -0.005579 -0.006227 -0.002358 0.008687 0.008213 0.011366 0.015497 -0.031975 -0.026139 -0.022181 -0.008411 0.030593 22.938302 23.106119 0.063282 -0.592195 22.930027 4.128963 22.778761 0.000730 10 Si 11.922736 9.154954 3.285086 0.655843 118.995203 0.24255641E+04 0.85255443E+05 19.175872 15.296896 0.248177 1.836727 0.997032 54.890076 176.313557 0.481694 0.361764 -1.133146 -0.005053 0.006786 0.002682 0.008876 -0.008788 -0.012461 0.014950 -0.033491 -0.026496 -0.023467 -0.007808 0.031276 22.953421 23.122216 -0.062971 0.593317 22.945430 4.134226 22.792617 0.000707 11 Si 7.434874 3.772552 18.514972 0.655587 118.944273 0.24242956E+04 0.85192927E+05 19.163193 15.286667 0.250840 1.837736 0.997021 54.867491 176.176639 0.482188 0.361469 -1.133467 0.005579 0.006228 0.002358 0.008688 0.008212 0.011365 0.015496 -0.031976 -0.026140 -0.022181 -0.008411 0.030592 22.938327 23.106148 0.063280 -0.592191 22.930059 4.128963 22.778775 0.000729 12 Si 7.434879 13.519263 27.174685 0.655842 118.995392 0.24255681E+04 0.85255622E+05 19.175894 15.296911 0.248176 1.836727 0.997032 54.890143 176.313833 0.481694 0.361764 -1.133146 0.005053 -0.006787 -0.002682 0.008876 -0.008787 -0.012460 0.014950 -0.033492 -0.026496 -0.023467 -0.007808 0.031275 22.953448 23.122248 -0.062969 0.593313 22.945460 4.134230 22.792636 0.000706 13 Si 4.827795 8.645907 22.844828 0.663052 122.291913 0.23269314E+04 0.81069926E+05 19.857302 15.251730 0.220672 1.830595 0.997211 54.676017 175.741475 0.468969 0.374875 -1.121364 0.003461 0.000343 0.000776 0.003564 -0.000318 0.000367 -0.015823 -0.008369 -0.027920 -0.018475 0.000458 0.018017 25.338369 23.099823 -0.002025 -0.002342 20.807796 8.426641 32.107489 -0.000035 14 Si 4.851020 14.028310 7.614943 0.663051 122.291910 0.23269317E+04 0.81069942E+05 19.857301 15.251731 0.220672 1.830595 0.997211 54.676017 175.741478 0.468969 0.374874 -1.121364 -0.003462 -0.000343 -0.000777 0.003564 -0.000318 0.000367 -0.015823 -0.008369 -0.027919 -0.018474 0.000458 0.018017 25.338365 23.099819 -0.002026 -0.002343 20.807798 8.426636 32.107477 -0.000031 15 H 6.719028 5.034082 11.510747 0.099387 1.300866 0.98165735E+01 0.99821986E+02 1.858602 1.749075 -0.949078 2.415775 0.997785 3.475003 9.397441 0.515409 1.168660 -0.736885 -0.027510 0.004028 -0.030259 0.041093 -0.003909 0.017041 -0.003714 -0.009970 -0.012087 -0.020549 0.003966 0.016583 1.894488 1.903371 0.068694 0.504133 1.639340 0.084128 2.140754 0.000093 16 H 7.423645 7.019346 12.497644 0.118882 1.193262 0.87417233E+01 0.85873602E+02 1.714844 1.619898 -1.035771 2.384319 0.997963 3.271317 8.538733 0.553904 1.125665 -0.747967 -0.018547 0.034138 -0.013870 0.041253 -0.007322 0.014343 -0.006890 -0.006328 -0.010934 -0.016883 -0.002189 0.019071 1.748158 1.466900 -0.224565 0.138317 2.226736 -0.184115 1.550839 0.000071 17 H 9.973042 4.901977 14.846092 0.109262 1.132440 0.84746338E+01 0.85459547E+02 1.858990 1.748477 -1.474606 2.170454 0.991756 3.987165 11.781241 0.448989 1.352790 -0.690528 0.027614 -0.002457 0.026095 0.038073 -0.002374 0.009074 -0.000475 -0.000603 -0.005336 -0.009881 0.000765 0.009116 1.907778 2.056156 -0.051484 0.560174 1.601818 0.064912 2.065360 0.000117 18 H 9.159054 2.924202 13.923161 0.097791 1.058296 0.79220747E+01 0.78282124E+02 1.762804 1.681113 -1.169595 2.311011 0.995583 3.792519 10.968865 0.463336 1.337785 -0.694845 0.014936 -0.032217 0.014031 0.038182 -0.005032 0.009480 -0.005098 -0.008144 -0.018552 -0.013468 -0.000365 0.013833 1.790952 1.654490 -0.315289 0.135340 2.222408 -0.074538 1.495957 0.000148 19 H 9.943039 16.754593 12.144311 0.093244 1.036090 0.75477388E+01 0.74216936E+02 1.781326 1.672520 -1.254353 2.266801 0.993529 3.968483 11.721267 0.448191 1.389815 -0.683325 0.015923 -0.032421 -0.009955 0.037467 -0.000872 -0.008058 0.006587 -0.003847 -0.030249 -0.015333 0.004101 0.011232 1.851531 1.888720 -0.395876 -0.219369 2.013632 0.310227 1.652240 0.000046 20 H 7.744983 16.545366 12.793104 0.100085 1.039735 0.74384103E+01 0.72838658E+02 1.782419 1.658052 -1.218894 2.285168 0.994077 3.918613 11.530843 0.451312 1.385950 -0.684147 -0.014253 -0.032916 -0.001536 0.035902 -0.000330 -0.007641 0.007592 -0.004879 -0.029977 -0.015616 0.004056 0.011560 1.844248 1.913193 0.489054 0.080926 2.193602 0.110751 1.425948 0.000223 21 H 16.261360 18.347037 13.627702 0.099252 1.116124 0.79928842E+01 0.78825423E+02 1.804334 1.670878 -0.977328 2.401793 0.997191 3.679682 10.486869 0.474161 1.309837 -0.701467 -0.036565 -0.006163 0.010402 0.038512 0.002495 -0.010958 0.002491 0.006267 -0.046615 -0.019905 0.004829 0.015076 1.890236 2.708677 0.000983 -0.257498 1.486176 0.098842 1.475854 0.000021 22 H 2.838798 3.715791 13.850058 0.105190 1.190870 0.85633430E+01 0.84876917E+02 1.806287 1.673038 -0.897804 2.442368 0.998478 3.469667 9.525723 0.504151 1.225743 -0.721960 -0.017453 0.032137 0.012518 0.038654 0.000997 -0.007289 0.007852 -0.008699 -0.058933 -0.023251 0.007305 0.015946 1.880487 1.966271 -0.528364 -0.303566 2.053685 0.385198 1.621505 0.000020 23 H 5.051371 3.913291 13.243908 0.093408 1.227087 0.92125693E+01 0.93026808E+02 1.833541 1.728222 -1.085824 2.339678 0.997288 3.646642 10.116333 0.498918 1.215764 -0.723192 0.013124 0.033160 0.008317 0.036620 -0.000749 -0.004300 0.008844 -0.012875 -0.031394 -0.014656 -0.000401 0.015057 1.866288 1.921902 0.499267 -0.003919 2.210257 0.140917 1.466704 0.000020 24 H 8.491215 3.666551 9.741035 0.086383 1.347529 0.10385571E+02 0.10729191E+03 1.908977 1.803749 -1.094550 2.338820 0.997512 3.617401 9.916195 0.504680 1.174771 -0.734651 0.028765 0.020692 0.015085 0.038511 0.017627 0.003296 -0.001757 0.004719 0.004312 -0.019098 0.001919 0.017180 1.930969 1.840571 0.382608 0.287166 1.958569 0.372486 1.993766 0.000025 25 H 8.369262 3.807628 7.477874 0.104206 1.166613 0.81870336E+01 0.78575348E+02 1.645000 1.532111 -0.797760 2.485676 0.999465 3.172513 8.003344 0.593555 1.075190 -0.761814 0.016871 0.025553 -0.017888 0.035462 0.017360 0.001850 -0.002860 -0.009579 0.033368 -0.023864 0.010672 0.013192 1.690150 1.526399 0.339282 -0.245804 1.881951 -0.417848 1.662100 0.000000 26 H 7.127471 2.252400 6.296035 0.105377 1.201838 0.84891753E+01 0.82383620E+02 1.695571 1.574386 -0.789468 2.491521 0.999456 3.197572 8.165328 0.576424 1.094935 -0.756819 -0.003245 0.003487 -0.038008 0.038306 0.015269 0.002138 -0.002249 -0.012018 0.042666 -0.023762 0.009217 0.014545 1.749139 1.350233 0.005661 0.071252 1.410655 -0.079421 2.486530 -0.000014 27 H 10.926403 17.243656 7.496150 0.100661 1.245120 0.92846984E+01 0.93707409E+02 1.851102 1.737215 -0.789171 2.488312 0.999424 3.482805 9.582085 0.497886 1.218907 -0.724505 -0.012919 -0.030472 -0.020030 0.038687 0.014877 0.000359 0.003732 -0.019747 0.035985 -0.023912 0.008499 0.015412 1.893017 1.729514 0.348949 0.217899 2.105392 0.419344 1.844146 0.000003 28 H 10.716374 17.391689 9.792816 0.090714 0.995940 0.71971540E+01 0.69874516E+02 1.730837 1.630586 -1.169128 2.308308 0.993842 3.895021 11.400040 0.455397 1.385344 -0.684449 -0.019788 -0.022896 0.016782 0.034604 0.011889 -0.002951 -0.000300 -0.007956 0.011781 -0.014766 0.003640 0.011126 1.772812 1.862381 0.378402 -0.254471 1.747115 -0.225193 1.708940 0.000009 29 H 11.965909 17.012381 14.215575 0.093871 1.076365 0.78830109E+01 0.78189031E+02 1.809412 1.694877 -1.293519 2.243972 0.994132 3.990816 11.754069 0.451894 1.366519 -0.687723 -0.026925 0.010566 0.021852 0.036251 -0.004666 -0.006525 -0.002343 -0.002900 -0.003453 -0.009661 0.003116 0.006545 1.887911 2.170072 -0.323623 -0.530113 1.598797 0.204106 1.894863 -0.000030 30 H 13.228024 15.149961 14.849138 0.115191 1.241428 0.96499403E+01 0.99454660E+02 1.912245 1.819945 -1.294597 2.262031 0.993646 3.773927 10.886647 0.461724 1.287132 -0.706681 -0.010594 -0.020789 0.031715 0.039373 -0.004199 -0.004256 -0.009061 0.001500 0.022964 -0.012789 0.000095 0.012694 1.933428 1.752181 0.078032 -0.311786 1.809193 -0.374017 2.238910 0.000487 31 H 5.816966 15.600194 11.550345 0.111452 1.042918 0.77748441E+01 0.76907304E+02 1.782792 1.693959 -1.277869 2.267569 0.993769 3.866635 11.400492 0.447389 1.384029 -0.685029 0.027871 -0.009812 -0.021799 0.036719 -0.008230 -0.009409 -0.003006 0.004300 0.007421 -0.014115 0.002050 0.012065 1.835126 2.129590 -0.206559 -0.366713 1.529447 0.147362 1.846341 0.000096 32 H 14.148477 17.361382 10.843678 0.100754 1.076433 0.82190616E+01 0.82059138E+02 1.787984 1.717162 -1.230152 2.281598 0.995079 3.855133 11.248608 0.456005 1.345339 -0.693092 0.007701 0.013824 -0.033321 0.036887 -0.005841 -0.006558 -0.005372 -0.005322 0.015254 -0.012913 0.003740 0.009173 1.798196 1.563504 -0.030927 -0.144744 1.592854 -0.317878 2.238231 0.000200 33 H 14.397224 10.229306 20.313621 0.101012 1.241031 0.93895876E+01 0.94815065E+02 1.831870 1.735312 -0.929593 2.425004 0.998432 3.458776 9.447471 0.504354 1.202651 -0.728608 -0.034881 0.019912 -0.002127 0.040221 -0.012731 -0.000392 -0.010364 0.009938 0.000985 -0.018214 0.002354 0.015860 1.870828 2.216652 -0.427574 -0.197082 1.703708 0.127564 1.692124 0.000034 34 H 6.010543 10.395025 18.415978 0.120598 1.231039 0.93262871E+01 0.94216877E+02 1.837178 1.741373 -1.051074 2.382318 0.997059 3.439663 9.462813 0.497256 1.219287 -0.724568 -0.014153 0.024782 -0.030953 0.042102 -0.012236 0.001564 -0.011913 0.001808 -0.006226 -0.016377 -0.001659 0.018036 1.875838 1.631150 -0.151802 0.156292 1.792465 -0.417502 2.203898 0.000018 35 H 8.732222 7.911778 20.030345 0.107890 1.072364 0.76821394E+01 0.75102412E+02 1.759750 1.639755 -1.149891 2.323351 0.996095 3.687761 10.504673 0.477340 1.312523 -0.700278 0.032984 -0.017976 -0.001624 0.037599 -0.010360 0.002249 -0.005135 0.012147 -0.004539 -0.012362 -0.001740 0.014102 1.831241 2.244273 -0.471786 -0.133827 1.683662 0.032511 1.565786 0.000022 36 H 7.413970 7.709277 21.927989 0.093792 1.126429 0.85688648E+01 0.86299782E+02 1.831006 1.743483 -1.219561 2.282924 0.994542 3.888414 11.331669 0.457168 1.330282 -0.696236 0.013368 -0.023422 0.025968 0.037438 -0.009904 0.000017 -0.009924 0.013693 -0.002011 -0.016735 0.002558 0.014177 1.859855 1.584619 -0.183472 0.109246 1.798238 -0.306644 2.196708 0.000056 37 H 11.944616 8.237799 21.586840 0.088853 1.251808 0.97015311E+01 0.99149167E+02 1.857950 1.775193 -1.017629 2.371278 0.997815 3.642537 10.135835 0.492011 1.218098 -0.723501 -0.014139 0.034175 -0.009927 0.038293 -0.005709 0.010886 -0.005819 -0.005684 -0.032067 -0.017047 0.000727 0.016319 1.865899 1.696187 -0.197098 0.085115 2.334685 0.088521 1.566824 0.000006 38 H 10.659271 6.496043 20.819253 0.101487 1.027893 0.69390201E+01 0.66154209E+02 1.719478 1.563388 -0.879698 2.449439 0.998081 3.581060 10.083510 0.486385 1.320891 -0.698951 -0.028683 0.007107 -0.017831 0.034513 -0.003481 0.010426 -0.002127 -0.000685 -0.034248 -0.016416 0.003616 0.012800 1.828014 2.460379 -0.059963 0.527205 1.404460 0.000139 1.619204 0.000004 39 H 11.373566 4.358875 21.142127 0.097906 1.303054 0.97185071E+01 0.99071749E+02 1.900311 1.770474 -0.895713 2.440603 0.998387 3.509372 9.658894 0.496758 1.209514 -0.726934 -0.019572 -0.029577 -0.015599 0.038745 0.001651 0.013430 0.003971 -0.018672 -0.041423 -0.022854 0.005320 0.017534 1.956504 2.084186 0.529826 0.326162 2.117398 0.322998 1.667928 0.000012 40 H 8.499934 20.647336 22.323966 0.101384 1.240010 0.92372571E+01 0.92336019E+02 1.778153 1.680543 -0.979152 2.397263 0.998092 3.426583 9.130037 0.534430 1.146535 -0.741838 0.008684 -0.037039 0.005384 0.038422 0.001910 0.013383 0.001492 -0.020546 -0.040407 -0.022779 0.005272 0.017507 1.788793 1.631417 -0.303390 0.070777 2.300373 -0.161243 1.434588 0.000003 41 H 4.968137 5.733115 23.091552 0.090251 1.257628 0.96181715E+01 0.99349659E+02 1.940111 1.822941 -1.365471 2.211816 0.993210 3.981548 11.614171 0.457665 1.295639 -0.703358 0.030028 -0.004755 0.015076 0.033935 0.000560 0.009226 -0.002549 -0.002126 -0.017675 -0.012378 0.004145 0.008233 1.989102 2.445951 -0.141604 0.511237 1.666160 0.033319 1.855194 0.000003 42 H 11.558425 6.303027 3.719138 0.098895 1.303040 0.98380874E+01 0.10012225E+03 1.863404 1.753188 -0.957676 2.412694 0.997641 3.476228 9.412788 0.513699 1.171595 -0.736227 -0.027423 -0.004247 0.030307 0.041092 0.003628 -0.017126 -0.003703 -0.010418 -0.011610 -0.020701 0.004256 0.016445 1.899541 1.908509 -0.068957 -0.506541 1.643164 0.084503 2.146949 0.000074 43 H 2.584241 4.317762 2.732241 0.118397 1.190445 0.87146623E+01 0.85517787E+02 1.709778 1.615504 -1.021903 2.389834 0.998092 3.269345 8.521398 0.555780 1.123044 -0.748610 -0.019081 -0.034500 0.014192 0.041902 0.007231 -0.014063 -0.006947 -0.005852 -0.010204 -0.016420 -0.002436 0.018856 1.742814 1.463021 0.223431 -0.137605 2.218856 -0.183168 1.546565 0.000023 44 H 5.133637 6.435131 0.383793 0.109414 1.133672 0.84923863E+01 0.85763676E+02 1.867704 1.756003 -1.488629 2.164970 0.991646 4.000875 11.866636 0.445431 1.361608 -0.688762 0.027385 0.002427 -0.025486 0.037488 0.002346 -0.009252 -0.000673 -0.000515 -0.005227 -0.009991 0.000634 0.009357 1.917029 2.066602 0.051891 -0.564691 1.608649 0.065334 2.075837 0.000109 45 H 4.319650 8.412906 1.306724 0.097851 1.056482 0.79032849E+01 0.78027195E+02 1.758806 1.677623 -1.158882 2.315630 0.995734 3.784416 10.930089 0.464575 1.335403 -0.695359 0.015287 0.032372 -0.013824 0.038376 0.004728 -0.009544 -0.005064 -0.008229 -0.018846 -0.013608 -0.000032 0.013640 1.786736 1.650804 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0.92826453E+01 0.93697529E+02 1.852445 1.738390 -0.802296 2.483248 0.999343 3.482515 9.587195 0.497045 1.220827 -0.724096 -0.013325 0.030597 0.020051 0.038933 -0.014628 -0.000259 0.003672 -0.019475 0.036225 -0.023674 0.008467 0.015207 1.894431 1.730650 -0.349346 -0.218174 2.107067 0.419875 1.845576 0.000016 55 H 10.716371 10.664930 5.437069 0.089314 1.001039 0.72432390E+01 0.70444834E+02 1.737478 1.636307 -1.173470 2.304898 0.993785 3.910462 11.460858 0.454320 1.386208 -0.684239 -0.019814 0.023523 -0.017162 0.035220 -0.011914 0.002912 -0.000108 -0.007579 0.011576 -0.014715 0.003675 0.011041 1.779814 1.869939 -0.381030 0.256229 1.754065 -0.226772 1.715440 -0.000001 56 H 11.965903 11.044238 1.014310 0.093863 1.077671 0.78918552E+01 0.78273522E+02 1.808370 1.693861 -1.289906 2.244375 0.994147 3.988190 11.733758 0.452963 1.363350 -0.688344 -0.026821 -0.010733 -0.021526 0.036027 0.004693 0.006535 -0.002284 -0.002614 -0.003617 -0.009617 0.002969 0.006648 1.886809 2.168921 0.323548 0.529969 1.597812 0.204118 1.893695 -0.000045 57 H 13.228018 12.906659 0.380747 0.114678 1.246008 0.96964586E+01 0.10007525E+03 1.918552 1.825555 -1.299408 2.259533 0.993510 3.783208 10.928595 0.460452 1.288867 -0.706295 -0.010416 0.020802 -0.032017 0.039577 0.004382 0.004426 -0.009100 0.001612 0.023012 -0.013048 0.000304 0.012744 1.939910 1.757775 -0.078484 0.313590 1.814939 -0.376001 2.247016 0.000459 58 H 5.816962 12.456425 3.679540 0.111285 1.042046 0.77662919E+01 0.76789460E+02 1.780710 1.692213 -1.273802 2.269318 0.993928 3.863052 11.381597 0.448013 1.382698 -0.685302 0.028133 0.009798 0.022332 0.037231 0.008293 0.009195 -0.003113 0.004160 0.007744 -0.014120 0.002284 0.011835 1.832870 2.126591 0.206096 0.365692 1.527989 0.146951 1.844028 0.000084 59 H 4.469673 10.695238 4.386207 0.100150 1.078895 0.82453595E+01 0.82415130E+02 1.793179 1.721845 -1.243021 2.276422 0.994882 3.864508 11.294738 0.454463 1.348372 -0.692470 0.008016 -0.014091 0.033440 0.037162 0.005951 0.006223 -0.005294 -0.005652 0.015070 -0.012789 0.003863 0.008926 1.803505 1.567679 0.031135 0.145450 1.597198 -0.319380 2.245638 0.000189 60 H 4.718425 7.062508 25.376035 0.100814 1.240703 0.93869942E+01 0.94776560E+02 1.830999 1.734660 -0.930006 2.424799 0.998405 3.458652 9.444640 0.504659 1.202080 -0.728739 -0.034870 -0.020115 0.002102 0.040311 0.012532 0.000257 -0.010392 0.009771 -0.000450 -0.017919 0.002019 0.015900 1.869857 2.215183 0.427084 0.196845 1.702930 0.127466 1.691458 -0.000003 61 H 6.010546 6.896790 27.273679 0.120131 1.234564 0.93565719E+01 0.94583559E+02 1.839225 1.742997 -1.053816 2.380545 0.997083 3.443631 9.471569 0.497622 1.217609 -0.724939 -0.014991 -0.024632 0.031017 0.042350 0.012085 -0.001204 -0.012070 0.001580 -0.006364 -0.016540 -0.001320 0.017860 1.878023 1.632586 0.152259 -0.156903 1.794489 -0.418761 2.206993 -0.000032 62 H 8.732224 9.380037 25.659311 0.108250 1.069500 0.76598809E+01 0.74845681E+02 1.758253 1.638697 -1.100907 2.346922 0.996406 3.685169 10.501501 0.476820 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0.66048343E+02 1.718079 1.562150 -0.885249 2.447146 0.998029 3.578236 10.072255 0.486724 1.320442 -0.699042 -0.028673 -0.007118 0.017810 0.034496 0.003210 -0.010447 -0.001977 -0.001008 -0.033708 -0.016332 0.003897 0.012436 1.826484 2.458212 0.059833 -0.526617 1.403386 0.000140 1.617854 -0.000007 66 H 11.373569 12.932940 24.547529 0.099503 1.298034 0.96744669E+01 0.98518406E+02 1.895952 1.766860 -0.898272 2.440350 0.998438 3.502879 9.638325 0.497058 1.210065 -0.726796 -0.019202 0.028606 0.015823 0.037913 -0.002151 -0.013615 0.003716 -0.019066 -0.042192 -0.023167 0.005221 0.017947 1.951816 2.079047 -0.527506 -0.324791 2.111982 0.321624 1.664421 -0.000010 67 H 13.339333 13.363990 23.365690 0.101037 1.239518 0.92305148E+01 0.92237796E+02 1.776406 1.678901 -0.971275 2.400239 0.998186 3.426186 9.122935 0.535264 1.145131 -0.742178 0.009145 0.036914 -0.004805 0.038333 -0.002062 -0.013772 0.001164 -0.020605 -0.040785 -0.023218 0.005633 0.017585 1.787054 1.629840 0.303034 -0.070653 2.297997 -0.161050 1.433326 0.000004 68 H 14.646938 11.558700 22.598104 0.091146 1.252735 0.95712417E+01 0.98727619E+02 1.933723 1.817454 -1.287102 2.246496 0.993857 3.972145 11.572389 0.458824 1.294165 -0.703676 0.029534 0.004872 -0.014588 0.033299 -0.000449 -0.009531 -0.002865 -0.001523 -0.017352 -0.012575 0.003774 0.008801 1.982331 2.436496 0.140823 -0.508297 1.661236 0.033214 1.849260 0.000008 69 H 12.638587 17.640135 18.949024 0.099387 1.300868 0.98165920E+01 0.99822225E+02 1.858604 1.749077 -0.949079 2.415774 0.997785 3.475006 9.397453 0.515408 1.168660 -0.736885 0.027510 -0.004028 0.030259 0.041093 -0.003909 0.017041 -0.003714 -0.009970 -0.012087 -0.020549 0.003966 0.016583 1.894490 1.903373 0.068694 0.504134 1.639342 0.084128 2.140757 0.000091 70 H 11.933970 15.654871 17.962127 0.118882 1.193263 0.87417362E+01 0.85873767E+02 1.714845 1.619899 -1.035772 2.384319 0.997963 3.271319 8.538742 0.553903 1.125666 -0.747967 0.018547 -0.034138 0.013870 0.041253 -0.007322 0.014343 -0.006890 -0.006328 -0.010934 -0.016883 -0.002189 0.019071 1.748160 1.466901 -0.224566 0.138317 2.226739 -0.184115 1.550840 0.000068 71 H 9.384573 17.772240 15.613679 0.109262 1.132440 0.84746326E+01 0.85459533E+02 1.858990 1.748477 -1.474606 2.170455 0.991756 3.987165 11.781241 0.448989 1.352790 -0.690528 -0.027614 0.002457 -0.026095 0.038073 -0.002374 0.009074 -0.000475 -0.000603 -0.005336 -0.009881 0.000765 0.009116 1.907778 2.056156 -0.051484 0.560174 1.601818 0.064912 2.065360 0.000117 72 H 10.198561 19.750015 16.536610 0.097791 1.058299 0.79220992E+01 0.78282424E+02 1.762806 1.681115 -1.169598 2.311008 0.995583 3.792525 10.968885 0.463336 1.337784 -0.694845 -0.014936 0.032217 -0.014031 0.038182 -0.005032 0.009480 -0.005098 -0.008143 -0.018551 -0.013468 -0.000365 0.013833 1.790954 1.654492 -0.315289 0.135340 2.222411 -0.074538 1.495959 0.000148 73 H 9.414576 5.919624 18.315460 0.093244 1.036091 0.75477521E+01 0.74217098E+02 1.781327 1.672521 -1.254353 2.266801 0.993529 3.968487 11.721281 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24.244818 0.25966688E+03 0.54294863E+04 7.770476 5.733255 -0.038657 2.039848 0.999536 22.565619 63.546215 0.617087 0.474698 -1.018019 -0.038832 0.004209 -0.047870 0.061784 -0.034972 -0.042404 0.039554 -0.094740 -0.138301 -0.079796 -0.020501 0.100297 9.500443 10.191416 1.171660 3.818587 6.175759 -2.031670 12.134154 -0.000239 273 C 5.923430 12.560797 7.206782 -0.210202 40.592548 0.59528727E+03 0.15137354E+05 10.370721 8.245195 -0.353564 1.857792 0.998056 31.800257 95.042239 0.562440 0.428259 -1.056890 0.042080 -0.060907 -0.029768 0.079791 -0.005653 0.014028 0.005555 0.016899 0.046805 -0.020863 -0.003248 0.024110 11.888382 13.269466 -2.094573 -4.452843 13.627995 2.582536 8.767686 0.000085 274 C 7.114891 12.731593 6.515345 -0.069253 31.107713 0.40939414E+03 0.95188713E+04 8.637224 6.775916 0.118739 2.014647 0.999808 28.931265 83.788535 0.626378 0.420558 -1.057386 -0.023673 -0.046203 0.004053 0.052073 0.032375 0.014135 -0.022289 -0.031597 0.008803 -0.048782 0.009695 0.039087 9.842770 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O 10.585711 10.322427 15.094035 -0.750892 48.844991 0.89630701E+03 0.24343638E+05 10.521711 9.092467 0.282258 2.049819 0.998069 33.227959 91.115696 0.651988 0.345890 -1.156243 0.066296 -0.047765 -0.117392 0.143030 -0.084361 -0.083277 0.042459 0.020866 -0.139487 -0.100054 -0.050356 0.150410 12.596132 8.948143 1.045334 -0.174986 19.960929 -4.473831 8.879325 0.423491 284 O 9.490071 8.706518 17.850644 -0.547415 34.342737 0.50797917E+03 0.12039279E+05 8.357330 6.940999 0.467500 2.213974 0.996716 27.091361 70.701650 0.726645 0.355655 -1.141689 -0.020974 -0.001409 0.000230 0.021023 -0.026116 -0.003987 0.032324 0.040916 -0.180606 -0.073155 0.007153 0.066002 9.615639 13.905901 -2.662870 -3.487590 6.842437 0.198107 8.098580 0.007740 285 O 7.941463 9.979346 16.847299 -0.558852 37.827135 0.56942498E+03 0.13898066E+05 9.018137 7.425387 0.265082 2.134412 0.996340 27.896238 74.083299 0.691123 0.363106 -1.134831 0.000337 0.009550 0.028055 0.029638 0.025416 0.050711 -0.015359 -0.114661 0.034938 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-1.143026 -0.035482 -0.003405 -0.001216 0.035666 -0.032035 0.018049 0.017385 0.120603 -0.005375 -0.073761 0.002060 0.071701 11.196843 20.603425 2.067725 -0.557101 6.736883 -0.784966 6.250221 0.073405 289 O 5.359154 14.801790 0.712454 -0.409917 25.175420 0.36462999E+03 0.79398922E+04 6.673478 5.813649 0.919858 2.364099 0.999658 25.290252 62.887200 0.809221 0.347597 -1.150350 0.005232 -0.017899 0.012745 0.022588 -0.032618 -0.001724 0.000230 -0.002642 0.023695 -0.036620 0.007836 0.028784 7.210491 6.129296 -0.876332 0.607140 8.777210 -3.277044 6.724966 0.221510 290 O 5.746304 1.014681 0.135851 -0.751266 48.859095 0.89662664E+03 0.24354361E+05 10.523076 9.093554 0.281761 2.049573 0.998087 33.235816 91.139480 0.652010 0.345849 -1.156284 0.066652 0.047258 0.117300 0.142951 0.083566 0.083656 0.042979 0.020129 -0.139715 -0.100336 -0.049864 0.150200 12.597770 8.949235 -1.045106 0.175118 19.963497 -4.475204 8.880576 0.423568 291 O 9.490075 8.585297 27.839012 -0.547448 34.375866 0.50852658E+03 0.12056247E+05 8.365449 6.946947 0.465701 2.213637 0.996647 27.096297 70.740605 0.725942 0.355882 -1.141437 -0.020718 0.002093 -0.000246 0.020825 0.025536 0.004511 0.032555 0.041038 -0.179429 -0.072952 0.007412 0.065540 9.625927 13.921366 2.665443 3.493319 6.848482 0.198231 8.107932 0.007704 292 O 7.941467 7.312469 28.842357 -0.558694 37.837627 0.56960249E+03 0.13903869E+05 9.020767 7.427346 0.264446 2.134132 0.996315 27.899618 74.102942 0.690901 0.363184 -1.134738 0.000791 -0.009730 -0.027643 0.029317 -0.025647 -0.051067 -0.015097 -0.114919 0.035074 -0.095173 0.037381 0.057792 10.558895 7.077372 -0.265538 1.247172 9.461827 -5.544399 15.137486 0.010279 293 O 10.930277 14.240842 16.182058 -0.566516 34.266797 0.49819423E+03 0.11727770E+05 8.319782 6.819728 0.571483 2.236425 0.998165 27.251550 70.440561 0.743229 0.350080 -1.148390 -0.025176 0.029585 -0.013444 0.041108 -0.034164 -0.045975 -0.026948 -0.006773 -0.057672 -0.074686 0.026750 0.047936 9.676199 6.565848 -1.624582 0.245202 16.358816 1.112129 6.103935 0.003839 294 O 9.156153 15.288144 15.273748 -0.515776 30.429813 0.46540263E+03 0.10797535E+05 7.695978 6.653734 0.417899 2.207488 0.996695 26.492873 68.533082 0.740077 0.356725 -1.140188 0.011231 -0.007918 0.013410 0.019200 0.029136 0.011604 -0.021255 0.076284 0.079015 -0.067256 0.029399 0.037858 8.438807 9.401974 1.680969 3.628945 7.971996 1.847674 7.942450 0.025043 295 O 12.425651 8.478261 17.211598 -0.532248 38.642312 0.50501048E+03 0.11945201E+05 9.098830 6.911128 0.458990 2.211212 0.996916 26.962293 70.176144 0.730103 0.354674 -1.143071 0.035633 -0.003078 -0.001348 0.035792 0.032204 -0.018321 0.017024 0.120623 -0.005350 -0.073702 0.001801 0.071900 11.190790 20.590739 -2.065894 0.556648 6.734050 -0.784554 6.247580 0.073607 296 O 4.319656 9.419388 15.942340 -0.410620 25.161469 0.36438915E+03 0.79330656E+04 6.669498 5.810350 0.918761 2.363741 0.999667 25.291612 62.877272 0.809767 0.347433 -1.150526 -0.004432 -0.017500 0.012160 0.021766 0.032083 0.001872 0.000483 -0.003074 0.023033 -0.035983 0.007572 0.028411 7.206137 6.125120 0.875770 -0.606588 8.771923 -3.274855 6.721370 0.221796 297 O 8.771904 12.351790 15.365736 -0.750884 48.844422 0.89629482E+03 0.24343217E+05 10.521616 9.092395 0.282285 2.049830 0.998069 33.227806 91.115011 0.651992 0.345889 -1.156245 -0.066296 0.047763 0.117389 0.143026 -0.084356 -0.083270 0.042452 0.020865 -0.139498 -0.100050 -0.050350 0.150400 12.596004 8.948064 1.045319 -0.174983 19.960703 -4.473773 8.879245 0.423500 298 O 9.867544 13.967699 12.609127 -0.547415 34.342656 0.50797792E+03 0.12039241E+05 8.357315 6.940989 0.467504 2.213976 0.996716 27.091340 70.701556 0.726646 0.355655 -1.141689 0.020974 0.001409 -0.000230 0.021022 -0.026116 -0.003987 0.032324 0.040916 -0.180606 -0.073155 0.007153 0.066002 9.615620 13.905866 -2.662864 -3.487581 6.842427 0.198107 8.098566 0.007742 299 O 11.416152 12.694871 13.612472 -0.558850 37.826871 0.56942001E+03 0.13897910E+05 9.018087 7.425348 0.265105 2.134420 0.996340 27.896142 74.082891 0.691126 0.363105 -1.134832 -0.000336 -0.009549 -0.028055 0.029637 0.025416 0.050711 -0.015359 -0.114657 0.034936 -0.094759 0.037021 0.057738 10.555813 7.075477 0.265784 -1.247809 9.458098 -5.541728 15.133864 0.010386 300 O 15.769683 19.770484 29.507599 -0.565148 34.199896 0.49703272E+03 0.11693181E+05 8.308056 6.810929 0.576308 2.238196 0.998201 27.226419 70.345561 0.743874 0.349993 -1.148503 -0.025905 -0.030003 0.013154 0.041765 0.034812 0.046216 -0.026181 -0.007633 -0.058551 -0.074870 0.026061 0.048809 9.661451 6.557592 1.623549 -0.244133 16.331406 1.108967 6.095354 0.003786 301 O 13.995559 18.723182 30.415909 -0.516330 30.416570 0.46514807E+03 0.10789750E+05 7.692273 6.650825 0.411482 2.205555 0.996647 26.489460 68.509936 0.740449 0.356608 -1.140324 0.010200 0.007388 -0.012505 0.017748 -0.030074 -0.010652 -0.020549 0.074076 0.079069 -0.066553 0.029953 0.036599 8.434542 9.396544 -1.680519 -3.626406 7.968827 1.847237 7.938255 0.025053 302 O 12.425655 8.813553 28.478058 -0.532433 38.667905 0.50536826E+03 0.11955943E+05 9.103216 6.913912 0.455875 2.210224 0.996828 26.970601 70.207582 0.729893 0.354708 -1.143027 0.035482 0.003401 0.001219 0.035665 -0.032031 0.018045 0.017399 0.120613 -0.005368 -0.073770 0.002071 0.071700 11.196847 20.603436 2.067731 -0.557103 6.736884 -0.784965 6.250220 0.073392 303 O 13.998461 7.872427 29.747317 -0.409930 25.175671 0.36463466E+03 0.79400086E+04 6.673450 5.813625 0.919916 2.364113 0.999658 25.290741 62.888194 0.809237 0.347590 -1.150358 -0.005232 0.017892 -0.012742 0.022580 -0.032649 -0.001726 0.000234 -0.002717 0.023797 -0.036669 0.007869 0.028800 7.210458 6.129267 -0.876327 0.607137 8.777170 -3.277026 6.724936 0.221484 304 O 13.611311 21.659536 30.323920 -0.751264 48.858996 0.89662422E+03 0.24354282E+05 10.523073 9.093552 0.281765 2.049575 0.998087 33.235735 91.139276 0.652009 0.345850 -1.156283 -0.066654 -0.047258 -0.117299 0.142952 0.083566 0.083661 0.042979 0.020131 -0.139717 -0.100340 -0.049863 0.150203 12.597768 8.949232 -1.045107 0.175118 19.963496 -4.475204 8.880575 0.423566 305 O 9.867540 14.088920 2.620759 -0.547448 34.375828 0.50852595E+03 0.12056229E+05 8.365444 6.946944 0.465700 2.213638 0.996647 27.096279 70.740548 0.725942 0.355882 -1.141437 0.020718 -0.002093 0.000246 0.020824 0.025536 0.004511 0.032555 0.041039 -0.179429 -0.072951 0.007411 0.065540 9.625920 13.921355 2.665440 3.493316 6.848478 0.198230 8.107927 0.007702 306 O 11.416148 15.361748 1.617414 -0.558694 37.837527 0.56960067E+03 0.13903813E+05 9.020750 7.427333 0.264455 2.134135 0.996315 27.899579 74.102789 0.690901 0.363184 -1.134739 -0.000790 0.009730 0.027643 0.029316 -0.025647 -0.051067 -0.015097 -0.114916 0.035072 -0.095172 0.037381 0.057791 10.558873 7.077358 -0.265536 1.247167 9.461808 -5.544385 15.137452 0.010280 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.739679 The total net atomic charge of the unit cell is -0.000005 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= 189494 The rms potential error without charges in kcal/mol is= 3.97261 The rms potential error with partial charges in kcal/mol is= 1.13928 The RRMSE value at monopole order= 0.28678 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.13754 The RRMSE value at monopole order with cloud penetration is= 0.28635 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.50268 The RRMSE value at dipole order= 0.12654 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.49488 The RRMSE value at dipole order with cloud penetration= 0.12457 ****************************************************** 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.