292 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.780200 0.000000 0.000000 }, { 0.000000 22.027800 0.000000 }, { 0.000000 -6.354457 23.557203 }] Zn 3.591608 13.188977 13.269772 0.814445 Zn 3.559876 13.534189 9.853742 0.738590 Zn 0.201508 -0.692862 22.066032 0.814445 Zn 0.169776 5.316382 1.924859 0.738590 Zn 3.188592 2.484366 10.287431 0.814445 Zn 3.220324 2.139154 13.703461 0.738590 Zn 6.578692 16.366205 1.491171 0.814445 Zn 6.610424 10.356961 21.632344 0.738590 H 2.095760 9.288061 14.311001 0.112002 H 5.735371 10.663427 12.160228 0.118599 H 0.575639 16.111725 14.157879 0.114320 H 3.638933 -3.553285 13.123718 0.103828 H 4.010488 12.694520 18.937635 0.116399 H 4.169145 11.078697 15.373431 0.093411 H 5.889960 10.417507 16.730326 0.125966 H 2.235432 13.384853 17.627855 0.115281 H 1.177721 9.501148 16.975320 0.115536 H 6.191001 14.283712 14.287444 0.096974 H 2.981254 8.834156 18.263899 0.115178 H 1.170263 13.695004 15.604291 0.128020 H 0.543094 -0.372968 12.219121 0.139241 H 5.102779 -2.236596 15.053053 0.130700 H 3.695887 -0.396047 15.064831 0.098128 H 5.945557 17.939523 14.233262 0.112286 H 5.821480 1.358290 12.268591 0.102315 H 2.208989 -1.727942 13.053046 0.110715 H 0.231883 5.350804 14.289799 0.127057 H 5.958440 3.314715 14.325135 0.090054 H 4.608502 8.689689 12.544211 0.104457 H 0.953296 7.319957 14.706762 0.112251 H 2.517488 4.943004 13.425250 0.091600 H 3.470784 7.069407 13.389914 0.120002 H 3.661308 14.058256 11.660815 0.228900 H 5.485860 3.208053 21.024804 0.112002 H 2.345271 1.832688 23.175576 0.118599 H 3.965739 -3.615610 21.177925 0.114320 H 0.248833 -5.978401 22.212087 0.103828 H 0.620388 -0.198405 16.398169 0.116398 H 0.779045 1.417418 19.962374 0.093411 H 2.499860 2.078607 18.605479 0.125966 H 5.625532 -0.888739 17.707949 0.115281 H 4.567821 2.994966 18.360484 0.115536 H 2.800901 -1.787598 21.048361 0.096974 H 6.371354 3.661958 17.071905 0.115178 H 4.560363 -1.198889 19.731513 0.128020 H 3.933194 12.869082 23.116683 0.139241 H 1.712679 14.732711 20.282752 0.130700 H 0.305787 12.892161 20.270973 0.098128 H 2.555457 -5.443408 21.102542 0.112286 H 2.431380 11.137825 23.067213 0.102315 H 5.599089 14.224056 22.282758 0.110715 H 3.621983 7.145310 21.046005 0.127057 H 2.568340 9.181400 21.010669 0.090054 H 1.218402 3.806426 22.791594 0.104457 H 4.343396 5.176157 20.629043 0.112251 H 5.907588 7.553111 21.910555 0.091600 H 0.080684 5.426708 21.945890 0.120002 H 0.271208 4.792316 0.117786 0.228900 H 4.684440 6.385282 9.246202 0.112002 H 1.044829 5.009916 11.396975 0.118599 H 6.204561 -0.438382 9.399324 0.114320 H 3.141267 -2.801172 10.433485 0.103828 H 2.769712 2.978823 4.619568 0.116399 H 2.611055 4.594646 8.183772 0.093411 H 0.890240 5.255836 6.826877 0.125966 H 4.544768 2.288490 5.929348 0.115281 H 5.602479 6.172195 6.581883 0.115536 H 0.589199 1.389631 9.269759 0.096974 H 3.798946 6.839187 5.293304 0.115178 H 5.609937 1.978339 7.952912 0.128020 H 6.237106 16.046311 11.338082 0.139241 H 1.677421 17.909939 8.504150 0.130700 H 3.084313 16.069390 8.492372 0.098128 H 0.834643 -2.266180 9.323941 0.112286 H 0.958720 14.315053 11.288612 0.102315 H 4.571211 17.401285 10.504157 0.110715 H 6.548317 10.322539 9.267404 0.127057 H 0.821760 12.358628 9.232068 0.090054 H 2.171698 6.983654 11.012992 0.104456 H 5.826904 8.353386 8.850441 0.112251 H 4.262712 10.730339 10.131953 0.091600 H 3.309416 8.603936 10.167289 0.120002 H 3.118892 1.615087 11.896388 0.228900 H 1.294340 12.465290 2.532399 0.112002 H 4.434929 13.840655 0.381627 0.118599 H 2.814461 19.288953 2.379278 0.114320 H 6.531367 -0.376056 1.345116 0.103828 H 6.159812 15.871748 7.159034 0.116398 H 6.001155 14.255925 3.594829 0.093411 H 4.280340 13.594736 4.951724 0.125966 H 1.154668 16.562082 5.849254 0.115281 H 2.212379 12.678377 5.196719 0.115536 H 3.979299 17.460941 2.508842 0.096974 H 0.408846 12.011385 6.485298 0.115178 H 2.219837 16.872232 3.825690 0.128020 H 2.847006 2.804261 0.440520 0.139241 H 5.067521 0.940632 3.274451 0.130700 H 6.474413 2.781182 3.286230 0.098128 H 4.224743 21.116751 2.454661 0.112286 H 4.348820 4.535518 0.489990 0.102315 H 1.181111 1.449287 1.274445 0.110715 H 3.158217 8.528033 2.511198 0.127057 H 4.211860 6.491943 2.546534 0.090054 H 5.561798 11.866917 0.765609 0.104456 H 2.436804 10.497186 2.928160 0.112251 H 0.872612 8.120232 1.646648 0.091600 H 6.699516 10.246635 1.611313 0.120002 H 6.508992 10.881027 23.439417 0.228900 C 3.161607 15.904035 13.547747 0.561972 C 0.652933 10.174270 13.189678 -0.017336 C 1.379093 11.463916 12.916414 0.558118 C 1.226538 9.167845 13.948220 -0.115787 C 6.148285 9.976407 12.673775 -0.098883 C 2.253060 17.100907 13.618419 -0.021337 C 4.751564 10.234980 19.660842 0.562752 C 0.918717 16.972930 13.945864 -0.097342 C 2.717504 18.352852 13.321598 -0.109513 C 3.652494 10.696135 18.751534 -0.026986 C 3.434171 12.050127 18.541874 -0.101923 C 0.353926 11.966194 16.313363 0.120081 C 4.954292 11.614184 15.413478 0.097065 C 5.974712 11.214962 16.223846 -0.190174 C 1.503848 11.524442 17.142577 0.065053 C 2.381206 12.457142 17.759775 -0.148513 C 1.747936 10.151853 17.364014 -0.129978 C 6.137437 13.477785 14.784501 0.104741 C 2.812427 9.762163 18.139046 -0.099493 C 0.402066 13.136853 15.566600 -0.177324 C 6.397797 -1.539060 13.634909 0.123526 C 6.578150 -0.414446 12.805696 -0.158246 C 5.282454 -1.505986 14.475901 -0.191934 C 4.434929 -0.402690 14.468834 0.089698 C 0.534280 -2.703060 13.630198 0.061333 C 0.071870 18.057248 13.976489 -0.131778 C 5.679774 0.620436 12.848099 0.102242 C 1.866589 -2.578853 13.300397 -0.135524 C 6.081839 5.301879 14.103697 -0.176861 C 5.373308 6.472025 13.799810 0.114302 C 5.445179 4.089333 14.131966 0.111159 C 6.054041 7.768278 13.649043 0.065388 C 5.481114 8.804568 12.902280 -0.131785 C 0.545806 7.994438 14.174369 -0.145331 C 3.444342 5.033781 13.611352 0.116013 C 4.014556 6.310547 13.573660 -0.202431 C 6.551707 -3.407921 21.788057 0.561972 C 4.043033 2.321844 22.146127 -0.017336 C 4.769193 1.032198 22.419390 0.558118 C 4.616638 3.328270 21.387585 -0.115787 C 2.758185 2.519707 22.662029 -0.098883 C 5.643160 -4.604792 21.717385 -0.021337 C 1.361464 2.261134 15.674963 0.562752 C 4.308817 -4.476815 21.389940 -0.097342 C 6.107604 -5.856737 22.014206 -0.109513 C 0.262394 1.799980 16.584271 -0.026986 C 0.044071 0.445988 16.793930 -0.101923 C 3.744026 0.529921 19.022441 0.120081 C 1.564192 0.881931 19.922327 0.097065 C 2.584612 1.281152 19.111959 -0.190174 C 4.893948 0.971673 18.193228 0.065053 C 5.771306 0.038972 17.576029 -0.148512 C 5.138036 2.344261 17.971790 -0.129978 C 2.747337 -0.981671 20.551304 0.104741 C 6.202527 2.733951 17.196758 -0.099493 C 3.792166 -0.640739 19.769205 -0.177323 C 3.007697 14.035175 21.700895 0.123526 C 3.188050 12.910561 22.530109 -0.158246 C 1.892354 14.002101 20.859903 -0.191934 C 1.044829 12.898805 20.866970 0.089698 C 3.924380 15.199175 21.705607 0.061333 C 3.461970 -5.561133 21.359316 -0.131778 C 2.289674 11.875678 22.487706 0.102242 C 5.256689 15.074968 22.035408 -0.135524 C 2.691739 7.194235 21.232107 -0.176861 C 1.983209 6.024090 21.535995 0.114302 C 2.055079 8.406781 21.203838 0.111159 C 2.663941 4.727836 21.686761 0.065388 C 2.091014 3.691547 22.433524 -0.131785 C 3.935906 4.501677 21.161435 -0.145331 C 0.054242 7.462333 21.724453 0.116013 C 0.624456 6.185568 21.762144 -0.202431 C 3.618593 -0.230692 10.009456 0.561972 C 6.127267 5.499073 10.367525 -0.017336 C 5.401107 4.209427 10.640789 0.558118 C 5.553662 6.505498 9.608983 -0.115787 C 0.631915 5.696936 10.883428 -0.098883 C 4.527140 -1.427564 9.938784 -0.021337 C 2.028636 5.438363 3.896361 0.562752 C 5.861483 -1.299587 9.611339 -0.097342 C 4.062696 -2.679509 10.235605 -0.109513 C 3.127706 4.977208 4.805669 -0.026986 C 3.346029 3.623216 5.015329 -0.101923 C 6.426274 3.707149 7.243840 0.120081 C 1.825908 4.059159 8.143725 0.097065 C 0.805488 4.458381 7.333357 -0.190174 C 5.276352 4.148901 6.414626 0.065053 C 4.398994 3.216201 5.797428 -0.148513 C 5.032264 5.521490 6.193189 -0.129978 C 0.642763 2.195558 8.772702 0.104741 C 3.967773 5.911180 5.418157 -0.099493 C 6.378134 2.536490 7.990603 -0.177323 C 0.382403 17.212403 9.922294 0.123526 C 0.202050 16.087789 10.751507 -0.158246 C 1.497746 17.179329 9.081302 -0.191934 C 2.345271 16.076033 9.088369 0.089698 C 6.245920 18.376403 9.927005 0.061333 C 6.708330 -2.383905 9.580714 -0.131778 C 1.100426 15.052907 10.709104 0.102242 C 4.913611 18.252196 10.256806 -0.135524 C 0.698361 10.371464 9.453506 -0.176861 C 1.406891 9.201318 9.757393 0.114302 C 1.335021 11.584010 9.425237 0.111159 C 0.726159 7.905065 9.908160 0.065388 C 1.299086 6.868775 10.654923 -0.131785 C 6.234394 7.678905 9.382834 -0.145331 C 3.335858 10.639562 9.945851 0.116013 C 2.765644 9.362796 9.983543 -0.202431 C 0.228493 19.081264 1.769146 0.561972 C 2.737167 13.351499 1.411076 -0.017336 C 2.011007 14.641145 1.137813 0.558118 C 2.163562 12.345073 2.169618 -0.115787 C 4.022015 13.153636 0.895174 -0.098883 C 1.137040 20.278135 1.839818 -0.021337 C 5.418736 13.412209 7.882240 0.562752 C 2.471383 20.150158 2.167263 -0.097342 C 0.672596 21.530080 1.542997 -0.109513 C 6.517806 13.873363 6.972932 -0.026986 C 6.736129 15.227355 6.763273 -0.101923 C 3.036174 15.143422 4.534762 0.120082 C 5.216008 14.791412 3.634876 0.097065 C 4.195588 14.392191 4.445244 -0.190174 C 1.886252 14.701670 5.363975 0.065053 C 1.008894 15.634371 5.981174 -0.148512 C 1.642164 13.329082 5.585413 -0.129978 C 4.032863 16.655014 3.005899 0.104741 C 0.577673 12.939392 6.360445 -0.099493 C 2.988034 16.314082 3.787998 -0.177324 C 3.772503 1.638168 1.856308 0.123526 C 3.592150 2.762782 1.027094 -0.158246 C 4.887846 1.671242 2.697300 -0.191934 C 5.735371 2.774538 2.690233 0.089698 C 2.855820 0.474168 1.851596 0.061333 C 3.318230 21.234476 2.197887 -0.131778 C 4.490526 3.797665 1.069497 0.102242 C 1.523511 0.598375 1.521795 -0.135524 C 4.088461 8.479108 2.325096 -0.176861 C 4.796992 9.649253 2.021208 0.114302 C 4.725121 7.266562 2.353365 0.111159 C 4.116259 10.945507 1.870442 0.065389 C 4.689186 11.981796 1.123679 -0.131785 C 2.844294 11.171666 2.395768 -0.145331 C 6.725958 8.211010 1.832750 0.116013 C 6.155744 9.487775 1.795059 -0.202431 N 5.016670 12.727740 14.674253 -0.224332 N 4.614604 0.648681 13.657995 -0.239522 N 4.141346 3.945054 13.899221 -0.219748 N 1.626570 -0.231626 20.661552 -0.224332 N 1.224504 11.847433 21.677809 -0.239522 N 0.751246 8.551061 21.436584 -0.219748 N 1.763530 2.945603 8.882950 -0.224332 N 2.165596 15.024662 9.899208 -0.239522 N 2.638854 11.728289 9.657982 -0.219748 N 5.153630 15.904969 2.895651 -0.224332 N 5.555696 3.825910 1.879394 -0.239522 N 6.028954 7.122282 2.120619 -0.219748 O 2.531727 11.552864 13.457995 -0.573806 O 2.583256 14.782060 13.708172 -0.568142 O 4.464762 13.282857 11.534313 -0.669929 O 5.430262 11.115280 20.268146 -0.552284 O 0.835999 12.347227 12.235376 -0.541262 O 4.935986 9.007649 19.809252 -0.577794 O 4.365093 16.036163 13.319243 -0.554402 O 5.921827 0.943251 21.877810 -0.573806 O 5.973356 -2.285946 21.627633 -0.568142 O 1.074662 5.567714 0.244288 -0.669929 O 2.040162 1.380834 15.067658 -0.552284 O 4.226099 0.148888 23.100429 -0.541262 O 1.545886 3.488466 15.526552 -0.577794 O 0.974993 -3.540048 22.016562 -0.554402 O 4.248473 4.120479 10.099208 -0.573806 O 4.196944 0.891283 9.849031 -0.568142 O 2.315438 2.390486 12.022890 -0.669929 O 1.349938 4.558063 3.289057 -0.552284 O 5.944201 3.326116 11.321827 -0.541262 O 1.844214 6.665694 3.747951 -0.577794 O 2.415107 -0.362820 10.237960 -0.554402 O 0.858373 14.730092 1.679393 -0.573806 O 0.806844 17.959289 1.929570 -0.568142 O 5.705538 10.105629 23.312915 -0.669929 O 4.740038 14.292509 8.489545 -0.552284 O 2.554101 15.524455 0.456774 -0.541262 O 5.234314 12.184877 8.030651 -0.577794 O 5.805207 19.213391 1.540641 -0.554402 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 3.591608 13.188977 13.269772 0.814445 90.381840 0.20205891E+04 0.65763449E+05 16.599555 14.786967 0.187920 1.906582 0.997969 48.343112 134.927997 0.463754 0.405799 -1.136013 -0.018000 -0.013146 -0.031952 0.038958 0.004137 -0.097030 0.008656 0.020930 -0.127279 -0.109981 0.011466 0.098516 18.556255 17.288267 -0.252811 2.528844 19.938074 -2.402089 18.442424 0.000001 2 Zn 3.559876 13.534189 9.853742 0.738590 92.755912 0.21017303E+04 0.68907521E+05 16.678438 14.908328 0.385523 1.961042 0.997109 49.225946 136.768822 0.471090 0.396563 -1.145447 0.120883 0.001208 -0.004896 0.120988 -0.015132 0.031863 -0.024006 0.085396 0.052720 -0.059315 -0.005506 0.064822 18.617412 17.656858 0.091199 -3.192739 18.289477 -1.094708 19.905902 -0.000001 3 Zn 0.201508 -0.692862 22.066032 0.814445 90.381856 0.20205890E+04 0.65763446E+05 16.599557 14.786967 0.187920 1.906582 0.997969 48.343111 134.927994 0.463754 0.405799 -1.136013 -0.018000 0.013146 0.031952 0.038958 -0.004137 0.097030 0.008656 0.020930 -0.127279 -0.109981 0.011466 0.098516 18.556259 17.288279 0.252809 -2.528854 19.938074 -2.402092 18.442425 0.000001 4 Zn 0.169776 5.316382 1.924859 0.738590 92.755910 0.21017303E+04 0.68907518E+05 16.678438 14.908327 0.385523 1.961042 0.997109 49.225947 136.768824 0.471091 0.396563 -1.145447 0.120883 -0.001208 0.004896 0.120988 0.015132 -0.031863 -0.024006 0.085396 0.052720 -0.059315 -0.005506 0.064822 18.617411 17.656856 -0.091193 3.192734 18.289474 -1.094707 19.905903 -0.000001 5 Zn 3.188592 2.484366 10.287431 0.814445 90.381838 0.20205890E+04 0.65763445E+05 16.599555 14.786967 0.187920 1.906582 0.997969 48.343111 134.927993 0.463754 0.405799 -1.136013 0.018000 0.013146 0.031952 0.038958 0.004137 -0.097030 0.008656 0.020930 -0.127279 -0.109981 0.011466 0.098516 18.556255 17.288266 -0.252812 2.528844 19.938074 -2.402089 18.442423 0.000001 6 Zn 3.220324 2.139154 13.703461 0.738590 92.755914 0.21017304E+04 0.68907523E+05 16.678438 14.908328 0.385523 1.961042 0.997109 49.225947 136.768824 0.471090 0.396563 -1.145447 -0.120883 -0.001208 0.004896 0.120988 -0.015132 0.031863 -0.024006 0.085396 0.052720 -0.059315 -0.005506 0.064822 18.617412 17.656858 0.091199 -3.192739 18.289476 -1.094709 19.905902 -0.000001 7 Zn 6.578692 16.366205 1.491171 0.814445 90.381855 0.20205890E+04 0.65763446E+05 16.599557 14.786967 0.187920 1.906582 0.997969 48.343111 134.927994 0.463754 0.405799 -1.136013 0.018000 -0.013146 -0.031952 0.038958 -0.004137 0.097030 0.008656 0.020930 -0.127279 -0.109981 0.011466 0.098516 18.556259 17.288279 0.252808 -2.528854 19.938073 -2.402092 18.442425 0.000001 8 Zn 6.610424 10.356961 21.632344 0.738590 92.755913 0.21017303E+04 0.68907520E+05 16.678438 14.908327 0.385523 1.961042 0.997109 49.225948 136.768827 0.471091 0.396563 -1.145447 -0.120883 0.001208 -0.004896 0.120988 0.015132 -0.031863 -0.024006 0.085396 0.052720 -0.059315 -0.005506 0.064822 18.617411 17.656856 -0.091193 3.192734 18.289475 -1.094707 19.905903 -0.000001 9 H 2.095760 9.288061 14.311001 0.112002 1.097763 0.81979610E+01 0.81617103E+02 1.805026 1.709548 -1.175508 2.316105 0.995722 3.727327 10.782963 0.460196 1.336867 -0.695709 0.034938 0.004518 0.015423 0.038457 -0.001441 0.012180 -0.007811 0.014209 -0.021506 -0.016570 -0.001437 0.018008 1.857858 2.322574 0.212420 0.337463 1.614659 0.106175 1.636341 -0.000007 10 H 5.735371 10.663427 12.160228 0.118599 0.918862 0.67357881E+01 0.64497338E+02 1.662081 1.596033 -1.223254 2.301771 0.993982 3.757834 11.020819 0.451051 1.418165 -0.678595 -0.019301 0.031110 -0.020017 0.041726 -0.004456 0.009856 -0.009662 -0.002963 -0.011842 -0.013586 -0.002470 0.016056 1.685974 1.624429 -0.212285 0.218593 1.826819 -0.287513 1.606674 -0.000003 11 H 0.575639 16.111725 14.157879 0.114320 1.069267 0.74936916E+01 0.73139352E+02 1.794560 1.647602 -1.147318 2.336951 0.994805 3.679904 10.630808 0.461967 1.358439 -0.691125 -0.016884 -0.035515 0.006598 0.039874 0.005684 -0.004067 -0.005348 -0.005757 -0.028043 -0.011386 -0.001658 0.013044 1.873899 1.625939 0.282417 -0.104864 2.556289 -0.261446 1.439471 0.000010 12 H 3.638933 -3.553285 13.123718 0.103828 1.060517 0.78316665E+01 0.77805857E+02 1.813347 1.706378 -1.449019 2.181045 0.991691 4.028088 12.000410 0.442202 1.394208 -0.682059 0.035312 0.004061 -0.009677 0.036838 0.003520 -0.003311 -0.004334 0.012069 -0.031158 -0.012212 -0.000794 0.013006 1.860138 2.520646 0.105421 -0.189024 1.603668 -0.000016 1.456098 0.000008 13 H 4.010488 12.694520 18.937635 0.116399 1.173385 0.89994631E+01 0.90810888E+02 1.827622 1.747678 -1.066828 2.370930 0.997009 3.558082 10.034449 0.476922 1.272734 -0.711290 0.024787 0.029647 0.013481 0.040928 0.009761 0.007160 -0.000245 -0.017831 -0.035477 -0.016721 -0.002652 0.019373 1.861640 1.926205 0.313536 0.349333 1.819801 0.320180 1.838913 0.000009 14 H 4.169145 11.078697 15.373431 0.093411 1.152853 0.84905662E+01 0.85529701E+02 1.882046 1.750450 -1.264447 2.271046 0.993283 3.900313 11.461199 0.449295 1.353300 -0.691518 -0.035883 -0.029285 -0.000186 0.046316 0.009206 0.003764 -0.009687 -0.007515 -0.028683 -0.016882 0.000587 0.016295 1.953963 2.531480 0.492657 0.130786 1.699074 0.039079 1.631335 -0.000004 15 H 5.889960 10.417507 16.730326 0.125966 1.082639 0.84337077E+01 0.84511493E+02 1.791045 1.739640 -1.090683 2.368976 0.996078 3.632747 10.523243 0.454231 1.345649 -0.694981 -0.003520 -0.030836 0.019218 0.036504 0.007715 0.007436 -0.011087 -0.009598 -0.013328 -0.018180 0.003827 0.014352 1.788927 1.654583 0.036587 -0.021401 1.862144 -0.389213 1.850053 -0.000006 16 H 2.235432 13.384853 17.627855 0.115281 1.065315 0.81241350E+01 0.79119782E+02 1.651615 1.613618 -0.840520 2.477723 0.999180 3.292993 8.832923 0.523290 1.201865 -0.728737 -0.001421 0.038613 -0.003832 0.038828 0.002150 0.007988 -0.000045 -0.015445 -0.038330 -0.016914 0.002464 0.014450 1.635728 1.422722 -0.135829 0.127551 1.919992 -0.105496 1.564469 0.000015 17 H 1.177721 9.501148 16.975320 0.115536 1.099610 0.82044455E+01 0.80658893E+02 1.728048 1.650944 -1.007820 2.399267 0.997563 3.442576 9.491448 0.500099 1.245795 -0.717209 -0.020813 -0.030912 -0.011420 0.038977 0.001950 0.008030 -0.000763 -0.015855 -0.036209 -0.016573 0.002372 0.014201 1.756801 1.819758 0.280884 0.370928 1.702487 0.271457 1.748159 -0.000009 18 H 6.191001 14.283712 14.287444 0.096974 1.112183 0.77629281E+01 0.76519011E+02 1.846757 1.679050 -1.199965 2.304947 0.994291 3.794760 11.054727 0.456278 1.361861 -0.689966 0.009351 0.038558 -0.027217 0.048113 0.008780 0.000133 -0.008612 -0.011577 -0.003411 -0.012035 -0.002764 0.014800 1.941364 1.564883 0.052019 0.038016 2.454845 -0.633072 1.804364 0.000006 19 H 2.981254 8.834156 18.263899 0.115178 1.192534 0.91382818E+01 0.91547846E+02 1.765904 1.697774 -1.133523 2.334868 0.996682 3.449416 9.349236 0.516887 1.182842 -0.732486 0.004886 -0.041585 0.001856 0.041912 0.004527 0.006085 0.005733 -0.024507 -0.033364 -0.015531 -0.004579 0.020110 1.767278 1.505862 -0.144255 0.109113 2.168748 -0.203536 1.627223 -0.000014 20 H 1.170263 13.695004 15.604291 0.128020 1.125127 0.84440842E+01 0.84403479E+02 1.809921 1.717211 -1.290650 2.273707 0.994160 3.655022 10.477678 0.467921 1.309562 -0.701693 0.029888 0.019509 -0.002671 0.035791 0.006502 0.007497 -0.001559 0.000931 -0.025539 -0.012981 0.001096 0.011885 1.835937 2.097272 0.410401 0.080025 1.794478 -0.128156 1.616061 0.000009 21 H 0.543094 -0.372968 12.219121 0.139241 0.880020 0.63141329E+01 0.59624864E+02 1.631176 1.558652 -1.291227 2.285349 0.993722 3.653629 10.719603 0.449548 1.442833 -0.674154 0.028377 0.003692 -0.024664 0.037779 -0.005174 -0.007746 -0.007532 -0.000964 -0.003114 -0.013811 0.005689 0.008123 1.661585 1.920418 -0.063625 -0.385461 1.436446 -0.013937 1.627892 0.000005 22 H 5.102779 -2.236596 15.053053 0.130700 1.097259 0.83818462E+01 0.82579345E+02 1.712542 1.661998 -0.899967 2.460254 0.998857 3.316833 9.059074 0.503062 1.235813 -0.720964 -0.007793 -0.029060 0.022782 0.037739 -0.001496 -0.009631 -0.012366 -0.003645 0.000399 -0.016292 0.000923 0.015369 1.704656 1.482882 0.022884 -0.095244 1.962245 -0.213442 1.668841 0.000017 23 H 3.695887 -0.396047 15.064831 0.098128 1.236557 0.91878547E+01 0.93493000E+02 1.909628 1.775479 -1.175807 2.313710 0.995592 3.718555 10.642116 0.467835 1.286614 -0.707090 -0.036138 -0.003908 0.032789 0.048953 0.001841 -0.014581 -0.014640 -0.003219 0.005933 -0.019332 -0.002806 0.022138 1.984089 2.352728 -0.174893 -0.578831 1.599868 0.132102 1.999670 0.000007 24 H 5.945557 17.939523 14.233262 0.112286 1.228869 0.91859204E+01 0.93139319E+02 1.868839 1.750739 -1.271121 2.267477 0.995002 3.689937 10.420584 0.482775 1.251271 -0.714547 -0.035087 -0.010020 0.010121 0.037868 -0.002406 -0.010881 -0.006541 0.004079 -0.024375 -0.016575 0.004466 0.012109 1.906828 2.518805 0.011455 -0.217521 1.729716 0.032232 1.471961 0.000014 25 H 5.821480 1.358290 12.268591 0.102315 1.032752 0.72172492E+01 0.70360208E+02 1.796355 1.647338 -1.294701 2.253706 0.993612 3.951602 11.720625 0.445580 1.410019 -0.679093 0.019565 0.032710 -0.029338 0.048098 0.002082 -0.014845 -0.001652 0.005536 -0.002665 -0.013825 -0.002697 0.016522 1.884510 1.467874 0.035414 -0.074796 2.346795 -0.575034 1.838860 0.000002 26 H 2.208989 -1.727942 13.053046 0.110715 0.983885 0.72457795E+01 0.70462826E+02 1.718897 1.639252 -1.218669 2.296907 0.994068 3.806259 11.148261 0.452891 1.390714 -0.683810 0.012775 0.032417 -0.013388 0.037327 0.001914 -0.007051 -0.004475 -0.008272 -0.044073 -0.017588 0.004281 0.013308 1.745770 1.675196 0.213294 -0.071450 2.168654 -0.134122 1.393460 0.000006 27 H 0.231883 5.350804 14.289799 0.127057 1.025247 0.75274976E+01 0.73654914E+02 1.744737 1.653367 -1.294611 2.269925 0.993874 3.733879 10.849782 0.459659 1.361818 -0.689731 0.035836 -0.000283 0.007909 0.036700 0.001887 0.003772 0.003140 0.010695 -0.034091 -0.012596 0.000459 0.012137 1.776438 2.271833 0.076556 0.157866 1.637398 -0.054006 1.420083 -0.000006 28 H 5.958440 3.314715 14.325135 0.090054 1.043278 0.74490592E+01 0.73030874E+02 1.795571 1.664817 -1.292723 2.257055 0.992765 3.936144 11.621526 0.447753 1.395284 -0.682422 0.031640 -0.034992 0.003918 0.047338 -0.007763 -0.000853 -0.001098 -0.000484 -0.042525 -0.014315 -0.000540 0.014855 1.868299 1.746841 -0.447173 0.203814 2.283828 -0.287327 1.574227 -0.000001 29 H 4.608502 8.689689 12.544211 0.104457 0.975801 0.71299755E+01 0.68889531E+02 1.696699 1.615600 -1.122191 2.340074 0.995164 3.742009 10.837889 0.461775 1.372811 -0.687705 -0.032828 -0.000232 -0.012969 0.035297 0.001870 0.008223 -0.006533 0.003783 -0.025149 -0.014758 0.004783 0.009975 1.737927 2.202861 0.183872 0.308985 1.524603 0.004880 1.486315 -0.000007 30 H 0.953296 7.319957 14.706762 0.112251 1.111785 0.83305572E+01 0.82194564E+02 1.743039 1.666839 -0.831127 2.480430 0.999003 3.429055 9.464808 0.496355 1.250674 -0.716658 0.017513 -0.026007 0.024381 0.039718 0.000416 0.010686 -0.010529 -0.000158 -0.008591 -0.016051 0.001849 0.014202 1.752235 1.614999 -0.144626 0.193494 2.019199 -0.261556 1.622507 -0.000013 31 H 2.517488 4.943004 13.425250 0.091600 1.015133 0.70658169E+01 0.68097863E+02 1.742557 1.606490 -1.120521 2.340989 0.995202 3.749278 10.836086 0.463992 1.369698 -0.688274 -0.049133 -0.004485 -0.010233 0.050388 0.000430 0.007930 -0.000394 0.011811 -0.042852 -0.016432 0.001243 0.015189 1.817560 2.535627 0.103306 0.195809 1.489849 -0.021291 1.427203 -0.000005 32 H 3.470784 7.069407 13.389914 0.120002 0.988287 0.71531657E+01 0.69055961E+02 1.697554 1.607977 -1.206933 2.305111 0.994764 3.693791 10.636432 0.468070 1.355478 -0.691030 -0.017829 0.028432 -0.004232 0.033826 -0.001909 0.002947 0.000492 -0.004122 -0.034375 -0.012048 0.003488 0.008560 1.723802 1.829061 -0.338908 0.085062 1.996591 -0.115687 1.345755 -0.000007 33 H 3.661308 14.058256 11.660815 0.228900 1.457605 0.12686398E+02 0.14091396E+03 2.073853 2.015459 -1.692946 1.977231 0.999546 4.878226 14.921228 0.459250 1.200718 -0.714425 -0.013864 0.027509 0.002681 0.030922 -0.009109 -0.004052 0.001170 -0.008205 -0.022609 -0.009994 -0.004238 0.014232 2.120735 2.028607 -0.404664 -0.025147 2.155581 0.045988 2.178019 0.000001 34 H 5.485860 3.208053 21.024804 0.112002 1.097763 0.81979609E+01 0.81617104E+02 1.805026 1.709548 -1.175508 2.316105 0.995722 3.727327 10.782964 0.460196 1.336867 -0.695709 0.034938 -0.004518 -0.015423 0.038457 0.001441 -0.012180 -0.007811 0.014209 -0.021506 -0.016570 -0.001437 0.018008 1.857858 2.322573 -0.212421 -0.337462 1.614660 0.106175 1.636341 -0.000007 35 H 2.345271 1.832688 23.175576 0.118599 0.918861 0.67357842E+01 0.64497292E+02 1.662080 1.596033 -1.223254 2.301771 0.993982 3.757834 11.020819 0.451051 1.418165 -0.678594 -0.019301 -0.031110 0.020017 0.041726 0.004456 -0.009856 -0.009662 -0.002963 -0.011842 -0.013586 -0.002470 0.016056 1.685974 1.624429 0.212285 -0.218593 1.826818 -0.287513 1.606674 -0.000003 36 H 3.965739 -3.615610 21.177925 0.114320 1.069267 0.74936894E+01 0.73139331E+02 1.794560 1.647603 -1.147318 2.336951 0.994805 3.679904 10.630811 0.461966 1.358440 -0.691125 -0.016884 0.035515 -0.006598 0.039874 -0.005684 0.004067 -0.005348 -0.005757 -0.028043 -0.011386 -0.001658 0.013044 1.873900 1.625939 -0.282417 0.104864 2.556289 -0.261446 1.439471 0.000010 37 H 0.248833 -5.978401 22.212087 0.103828 1.060518 0.78316750E+01 0.77805954E+02 1.813347 1.706378 -1.449019 2.181045 0.991691 4.028089 12.000410 0.442202 1.394206 -0.682059 0.035312 -0.004061 0.009677 0.036838 -0.003520 0.003311 -0.004334 0.012069 -0.031158 -0.012212 -0.000794 0.013006 1.860138 2.520646 -0.105422 0.189024 1.603668 -0.000016 1.456099 0.000008 38 H 0.620388 -0.198405 16.398169 0.116398 1.173386 0.89994670E+01 0.90810936E+02 1.827622 1.747679 -1.066828 2.370930 0.997009 3.558083 10.034452 0.476922 1.272734 -0.711290 0.024787 -0.029647 -0.013481 0.040928 -0.009761 -0.007160 -0.000245 -0.017831 -0.035477 -0.016721 -0.002652 0.019373 1.861640 1.926206 -0.313536 -0.349333 1.819801 0.320180 1.838913 0.000009 39 H 0.779045 1.417418 19.962374 0.093411 1.152853 0.84905653E+01 0.85529691E+02 1.882046 1.750450 -1.264447 2.271046 0.993283 3.900313 11.461200 0.449295 1.353300 -0.691518 -0.035883 0.029285 0.000186 0.046316 -0.009206 -0.003764 -0.009687 -0.007515 -0.028683 -0.016882 0.000587 0.016295 1.953963 2.531480 -0.492657 -0.130786 1.699074 0.039079 1.631335 -0.000004 40 H 2.499860 2.078607 18.605479 0.125966 1.082639 0.84337079E+01 0.84511495E+02 1.791045 1.739640 -1.090683 2.368976 0.996078 3.632747 10.523243 0.454231 1.345649 -0.694981 -0.003520 0.030836 -0.019218 0.036504 -0.007715 -0.007436 -0.011087 -0.009598 -0.013328 -0.018180 0.003827 0.014352 1.788927 1.654583 -0.036587 0.021401 1.862144 -0.389213 1.850053 -0.000006 41 H 5.625532 -0.888739 17.707949 0.115281 1.065315 0.81241378E+01 0.79119825E+02 1.651616 1.613619 -0.840520 2.477722 0.999180 3.292993 8.832927 0.523289 1.201866 -0.728737 -0.001421 -0.038613 0.003832 0.038828 -0.002150 -0.007988 -0.000045 -0.015445 -0.038330 -0.016914 0.002464 0.014450 1.635729 1.422723 0.135830 -0.127551 1.919993 -0.105496 1.564470 0.000015 42 H 4.567821 2.994966 18.360484 0.115536 1.099611 0.82044505E+01 0.80658947E+02 1.728048 1.650944 -1.007820 2.399267 0.997563 3.442577 9.491448 0.500100 1.245794 -0.717209 -0.020813 0.030912 0.011420 0.038977 -0.001950 -0.008030 -0.000763 -0.015855 -0.036209 -0.016573 0.002372 0.014201 1.756801 1.819758 -0.280884 -0.370927 1.702487 0.271457 1.748159 -0.000009 43 H 2.800901 -1.787598 21.048361 0.096974 1.112183 0.77629289E+01 0.76519018E+02 1.846757 1.679050 -1.199964 2.304947 0.994291 3.794760 11.054726 0.456278 1.361861 -0.689966 0.009351 -0.038558 0.027217 0.048113 -0.008780 -0.000133 -0.008612 -0.011577 -0.003411 -0.012035 -0.002764 0.014800 1.941364 1.564883 -0.052019 -0.038016 2.454845 -0.633072 1.804364 0.000006 44 H 6.371354 3.661958 17.071905 0.115178 1.192534 0.91382784E+01 0.91547794E+02 1.765903 1.697773 -1.133522 2.334868 0.996682 3.449416 9.349232 0.516888 1.182841 -0.732486 0.004886 0.041585 -0.001856 0.041912 -0.004527 -0.006085 0.005733 -0.024507 -0.033364 -0.015531 -0.004579 0.020110 1.767277 1.505861 0.144255 -0.109113 2.168747 -0.203536 1.627222 -0.000014 45 H 4.560363 -1.198889 19.731513 0.128020 1.125126 0.84440789E+01 0.84403419E+02 1.809920 1.717211 -1.290650 2.273707 0.994160 3.655022 10.477680 0.467921 1.309562 -0.701693 0.029888 -0.019509 0.002671 0.035791 -0.006502 -0.007497 -0.001559 0.000931 -0.025539 -0.012981 0.001096 0.011885 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15.904035 13.547747 0.561972 23.960695 0.25776587E+03 0.53709039E+04 7.581326 5.648234 -0.023426 2.036744 0.999565 22.798329 63.741979 0.633363 0.464121 -1.025474 0.017869 -0.056820 0.009498 0.060316 0.018502 0.023374 -0.004357 0.003101 0.298534 -0.070519 -0.032617 0.103136 8.931110 9.914086 -1.668326 -0.816037 12.604521 -0.203735 4.274723 0.000016 110 C 0.652933 10.174270 13.189678 -0.017336 34.661187 0.47340983E+03 0.11356871E+05 9.383082 7.354417 -0.206415 1.940451 0.998557 28.037979 81.129430 0.595928 0.428441 -1.057824 -0.023843 -0.036421 0.010267 0.044726 -0.008358 0.002491 0.010031 0.008472 0.016861 -0.016627 0.005000 0.011627 10.966914 11.805704 4.423186 1.483232 14.198047 -1.774275 6.896991 -0.000008 111 C 1.379093 11.463916 12.916414 0.558118 22.419420 0.26859648E+03 0.56856551E+04 7.381425 5.852844 -0.188347 1.982412 0.999171 23.465729 67.327252 0.605008 0.478261 -1.012225 0.042966 0.043471 0.001903 0.061151 -0.028467 -0.035507 0.045436 0.022623 0.132434 -0.058160 -0.027384 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3.188050 12.910561 22.530109 -0.158246 32.673257 0.46891361E+03 0.11258947E+05 9.001964 7.319481 -0.018623 1.984403 0.997560 29.443944 86.150263 0.595391 0.428449 -1.054367 -0.001424 -0.004554 -0.000763 0.004833 -0.012280 -0.002899 0.005223 0.009647 0.023173 -0.017355 0.003330 0.014025 10.160545 10.124618 3.928194 1.601267 13.042079 -1.483365 7.314938 0.000009 167 C 1.892354 14.002101 20.859903 -0.191934 32.490947 0.46980572E+03 0.11263237E+05 8.867023 7.257093 0.133792 2.017068 0.999014 29.965229 87.039879 0.607747 0.420376 -1.061508 0.000322 -0.000778 0.002480 0.002619 -0.015322 -0.014282 -0.010520 -0.017305 0.034594 -0.030737 0.011437 0.019300 9.966867 11.138306 4.131920 2.705210 11.428437 0.454722 7.333858 0.000016 168 C 1.044829 12.898805 20.866970 0.089698 26.156679 0.35288999E+03 0.79133866E+04 7.793561 6.367357 0.101354 2.046119 0.999569 26.509890 75.628741 0.633976 0.430834 -1.050044 0.030740 -0.030979 0.037796 0.057734 -0.028560 -0.003575 0.008129 0.021845 0.045819 -0.038625 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0.93049494E+04 9.380778 6.772030 -0.155443 1.962327 0.999308 26.337054 74.241256 0.625322 0.425479 -1.061458 -0.002292 0.004448 0.005125 0.007163 0.000074 -0.006508 0.001775 -0.001838 0.048249 -0.010622 -0.007168 0.017790 11.444188 11.888325 -4.288843 -0.534750 17.312657 -1.189271 5.131581 -0.000018 175 C 2.055079 8.406781 21.203838 0.111159 26.973772 0.35140071E+03 0.78988532E+04 8.070588 6.434073 -0.086658 1.990848 0.999176 26.530346 76.635984 0.616800 0.441774 -1.039890 -0.036128 -0.019862 0.028444 0.050088 0.028752 0.018152 0.007936 0.028550 0.104495 -0.049618 0.002754 0.046864 8.976446 10.010958 -0.975124 -1.209578 11.732411 -1.300818 5.185968 -0.000009 176 C 2.663941 4.727836 21.686761 0.065388 35.263893 0.42301734E+03 0.98466459E+04 9.449622 6.923023 -0.137758 1.965795 0.999354 26.816074 75.933702 0.619315 0.424878 -1.062164 0.009240 -0.005387 0.008653 0.013757 -0.012502 0.002191 -0.005739 -0.008590 -0.051366 -0.018184 -0.004486 0.022670 11.507002 11.301383 -5.258989 -1.549081 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7.955459 6.440086 -0.098733 1.983693 0.998802 26.738518 77.239632 0.619456 0.439126 -1.041719 -0.024134 -0.040353 0.022043 0.051930 0.010739 -0.021512 0.019505 -0.022686 0.012597 -0.036746 0.009008 0.027738 8.913043 11.158402 0.576208 2.911162 7.217673 -2.289233 8.363054 -0.000004 194 C 0.805488 4.458381 7.333357 -0.190174 32.551454 0.46866160E+03 0.11284047E+05 8.993491 7.318343 -0.071785 1.952274 0.998327 30.404438 89.931182 0.593613 0.428546 -1.051255 -0.001501 -0.002614 0.006781 0.007421 -0.002968 -0.010156 0.000256 -0.046237 0.021158 -0.029627 0.009769 0.019859 10.158200 13.840363 0.590875 3.976188 7.155935 -1.984086 9.478301 -0.000007 195 C 5.276352 4.148901 6.414626 0.065053 36.184352 0.44770761E+03 0.10563072E+05 9.685852 7.152619 -0.046501 1.996823 0.999392 26.955327 76.675788 0.605820 0.428516 -1.060619 -0.010300 0.001801 -0.001820 0.010613 0.003076 0.010926 -0.017131 0.019971 0.003077 -0.025172 0.005688 0.019484 12.173999 15.040157 -1.578918 8.289046 8.924902 -1.479018 12.556938 -0.000001 196 C 4.398994 3.216201 5.797428 -0.148513 32.702092 0.46065051E+03 0.10995779E+05 8.917874 7.182176 0.134658 2.010206 0.999633 29.935826 86.926243 0.611054 0.419925 -1.061192 -0.017946 0.016650 -0.008174 0.025809 0.002755 -0.014652 -0.013128 -0.055491 -0.049428 -0.033422 -0.006315 0.039738 10.271709 11.951975 -0.375677 6.099330 7.853746 -0.211822 11.009404 0.000012 197 C 5.032264 5.521490 6.193189 -0.129978 31.550006 0.43960078E+03 0.10364924E+05 8.675535 6.994348 0.244291 2.053312 0.999745 29.274455 84.313665 0.622488 0.417318 -1.063502 -0.014049 0.002423 -0.017402 0.022496 0.020988 -0.008387 0.009443 -0.012971 -0.023046 -0.026358 0.000323 0.026035 9.838912 11.025879 -1.224656 5.477220 8.517097 -1.162317 9.973759 -0.000014 198 C 0.642763 2.195558 8.772702 0.104741 26.701938 0.34069643E+03 0.75855100E+04 7.966018 6.292151 -0.026558 2.011034 0.999276 26.261751 75.054333 0.631287 0.435775 -1.045340 0.021396 0.051867 0.009908 0.056975 0.000106 -0.041488 0.018212 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26.156669 0.35288982E+03 0.79133821E+04 7.793559 6.367356 0.101353 2.046119 0.999569 26.509892 75.628752 0.633976 0.430834 -1.050044 -0.030740 -0.030979 0.037796 0.057734 0.028560 0.003576 0.008129 0.021845 0.045819 -0.038625 0.010955 0.027670 8.650539 9.021424 -2.766412 -2.165979 9.832877 -0.721713 7.097316 0.000007 205 C 6.245920 18.376403 9.927005 0.061333 36.101344 0.41165202E+03 0.95121194E+04 9.581523 6.805943 0.011244 2.016620 0.999371 26.540100 74.750093 0.628176 0.421966 -1.064546 -0.001395 0.004465 0.009636 0.010711 -0.018400 -0.006741 -0.001407 -0.012998 -0.005197 -0.020765 0.000033 0.020731 12.042907 14.297840 -5.412255 -1.646974 16.566491 0.175648 5.264391 0.000012 206 C 6.708330 -2.383905 9.580714 -0.131778 34.685549 0.44435213E+03 0.10552464E+05 9.359213 7.115169 -0.050134 1.957503 0.999122 29.921076 87.764969 0.603678 0.427242 -1.052531 -0.020064 0.018725 0.019694 0.033780 0.014345 -0.005567 0.005418 0.033941 0.030760 -0.028617 0.009975 0.018642 10.839421 11.572413 -3.129957 -1.191744 15.781245 -0.263088 5.164606 0.000030 207 C 1.100426 15.052907 10.709104 0.102242 27.020977 0.35358409E+03 0.79686997E+04 8.149689 6.503968 -0.081158 2.000976 0.997962 26.488872 76.882091 0.605782 0.448637 -1.034792 0.024102 0.024721 -0.041049 0.053638 0.045924 0.002510 0.014887 0.012008 0.062351 -0.057884 0.015375 0.042509 9.258306 9.401984 -3.081999 -2.020663 11.022132 -1.461995 7.350803 0.000004 208 C 4.913611 18.252196 10.256806 -0.135524 34.696291 0.46023041E+03 0.11023436E+05 9.365811 7.246292 0.003292 1.974692 0.999126 30.000030 88.309318 0.597691 0.427846 -1.052394 -0.004160 0.033032 0.007265 0.034076 0.013497 0.000656 -0.007816 -0.043573 0.041145 -0.032655 0.008605 0.024050 10.844069 14.314490 -3.363288 -1.696818 12.999013 0.017571 5.218704 0.000015 209 C 0.698361 10.371464 9.453506 -0.176861 34.409800 0.47280506E+03 0.11403010E+05 9.358490 7.380316 -0.154273 1.928718 0.998092 30.263761 89.439835 0.587854 0.432015 -1.049679 0.005453 0.003260 0.011779 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3.335858 10.639562 9.945851 0.116013 27.029661 0.34809864E+03 0.77853263E+04 8.035629 6.375398 0.102742 2.054068 0.999463 26.180487 74.778884 0.625443 0.437868 -1.044993 -0.040988 0.026087 -0.013628 0.050461 -0.006991 -0.002782 0.008087 0.055983 0.120890 -0.049659 0.008278 0.041381 8.964166 10.475089 0.984637 0.965670 11.728607 -0.856389 4.688802 -0.000014 216 C 2.765644 9.362796 9.983543 -0.202431 34.374275 0.47219998E+03 0.11334130E+05 9.182742 7.256489 0.232891 2.045042 0.999424 30.133622 87.558337 0.610219 0.418175 -1.062987 -0.008055 0.006625 -0.001014 0.010478 -0.020227 -0.006797 -0.002418 -0.030544 0.030275 -0.031621 0.011241 0.020380 10.332074 12.751635 2.641053 0.913873 13.268753 -0.421456 4.975833 -0.000022 217 C 0.228493 19.081264 1.769146 0.561972 23.960691 0.25776574E+03 0.53709006E+04 7.581325 5.648233 -0.023426 2.036745 0.999565 22.798327 63.741973 0.633363 0.464121 -1.025474 -0.017869 -0.056820 0.009498 0.060316 -0.018502 -0.023374 -0.004357 0.003101 0.298534 -0.070519 -0.032617 0.103136 8.931110 9.914089 1.668334 0.816039 12.604517 -0.203732 4.274723 0.000016 218 C 2.737167 13.351499 1.411076 -0.017336 34.661188 0.47340990E+03 0.11356873E+05 9.383082 7.354418 -0.206415 1.940451 0.998557 28.037979 81.129431 0.595928 0.428441 -1.057824 0.023843 -0.036421 0.010267 0.044726 0.008358 -0.002491 0.010031 0.008472 0.016861 -0.016627 0.005000 0.011627 10.966915 11.805710 -4.423191 -1.483229 14.198047 -1.774273 6.896988 -0.000008 219 C 2.011007 14.641145 1.137813 0.558118 22.419412 0.26859632E+03 0.56856509E+04 7.381423 5.852842 -0.188347 1.982412 0.999171 23.465730 67.327254 0.605008 0.478261 -1.012225 -0.042966 0.043471 0.001903 0.061151 0.028467 0.035507 0.045436 0.022623 0.132434 -0.058160 -0.027384 0.085544 8.443934 9.229639 -2.571437 -1.385606 10.011889 -1.478804 6.090276 -0.000004 220 C 2.163562 12.345073 2.169618 -0.115787 32.406529 0.45974069E+03 0.11029039E+05 8.969502 7.269131 -0.078841 1.944329 0.999402 30.232471 89.600157 0.592377 0.431006 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0.26492937E+03 0.55686355E+04 7.542791 5.773506 0.012193 2.051164 0.999652 22.958449 64.869971 0.617600 0.471824 -1.019335 -0.047730 -0.002100 0.042599 0.064010 -0.013725 0.071985 0.000306 0.048347 0.097039 -0.059085 -0.034653 0.093738 8.896244 9.779939 0.351884 -4.837968 7.969517 -0.787538 8.939276 -0.000002 224 C 2.471383 20.150158 2.167263 -0.097342 34.504523 0.44116651E+03 0.10465961E+05 9.369163 7.121316 -0.087037 1.948109 0.999425 29.635798 87.099820 0.598936 0.431071 -1.049385 0.002060 0.025429 -0.016048 0.030140 -0.021245 -0.008089 -0.008119 -0.017787 0.019584 -0.029780 0.009541 0.020239 10.813763 12.730750 3.082697 1.475905 14.379363 -0.409343 5.331177 0.000030 225 C 0.672596 21.530080 1.542997 -0.109513 34.524632 0.45499479E+03 0.10888857E+05 9.369329 7.235591 -0.119872 1.932220 0.999364 30.116793 89.201768 0.593140 0.431492 -1.048047 0.032998 0.002732 -0.002574 0.033210 -0.000493 0.002970 0.005364 0.039445 0.077472 -0.033137 0.006399 0.026738 10.754934 12.096523 1.878597 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71.141414 0.699114 0.359320 -1.143471 -0.010000 -0.000325 0.010868 0.014772 -0.080578 -0.009528 -0.011081 -0.050045 0.128805 -0.107193 0.043733 0.063460 8.896259 7.021204 -1.031011 0.997418 10.970898 -3.310047 8.696675 -0.000003 270 O 4.935986 9.007649 19.809252 -0.577794 30.383853 0.49650013E+03 0.11692804E+05 7.627431 6.856432 0.711498 2.269091 0.997748 27.784614 72.132604 0.732485 0.355065 -1.142883 -0.003112 0.017043 0.009945 0.019976 -0.016244 -0.075714 -0.031258 -0.059911 -0.026416 -0.101411 0.036010 0.065401 7.980398 6.953817 -1.089920 1.178492 10.374431 -2.047018 6.612946 -0.000024 271 O 4.365093 16.036163 13.319243 -0.554402 33.208421 0.50650585E+03 0.11946645E+05 8.056319 6.905347 1.025812 2.387601 0.997216 27.048727 69.485186 0.735575 0.353035 -1.148493 -0.010927 -0.003205 0.009200 0.014639 0.020831 0.006539 0.005807 0.151555 0.164029 -0.106075 0.045568 0.060507 8.670253 13.396241 0.470433 -1.102818 7.321074 -0.169865 5.293444 0.000017 272 O 5.921827 0.943251 21.877810 -0.573806 40.183568 0.62456357E+03 0.15582947E+05 9.307210 7.738757 0.192837 2.111464 0.994902 28.132908 75.266063 0.682710 0.359581 -1.138860 -0.030211 -0.015722 0.019982 0.039486 -0.023994 -0.020766 0.031228 0.082496 -0.046199 -0.057486 -0.008445 0.065931 10.677135 15.513413 -4.345059 -3.116889 9.071315 0.674097 7.446678 -0.000009 273 O 5.973356 -2.285946 21.627633 -0.568142 39.235503 0.58778555E+03 0.14467237E+05 9.197875 7.529167 0.176979 2.104544 0.995244 28.085026 75.013220 0.688071 0.361665 -1.135428 0.017245 -0.025648 -0.008862 0.032152 -0.030643 0.001786 0.000996 -0.088460 -0.024622 -0.049800 -0.008114 0.057914 10.555126 7.746305 -0.752869 0.810240 17.837152 -0.892139 6.081920 0.000009 274 O 1.074662 5.567714 0.244288 -0.669929 36.039184 0.69817497E+03 0.17827968E+05 8.352319 7.918100 0.331059 2.141733 0.993488 29.617503 78.945411 0.712294 0.336751 -1.163120 0.117812 0.067538 0.018991 0.137119 0.114652 0.017356 0.006948 0.017024 -0.002133 -0.115012 -0.002882 0.117894 8.692041 8.386068 1.463332 -0.150732 7.278804 -0.327893 10.411250 -0.000001 275 O 2.040162 1.380834 15.067658 -0.552284 38.078428 0.57456204E+03 0.14029787E+05 9.001769 7.401442 0.315252 2.158196 0.996145 27.481085 72.570951 0.701560 0.357542 -1.141265 -0.007964 0.048001 -0.001570 0.048683 -0.042831 -0.029480 0.018073 0.046683 0.076526 -0.061536 -0.004204 0.065740 10.492408 12.444178 -2.388459 -5.907135 7.914362 1.825027 11.118686 0.000003 276 O 4.226099 0.148888 23.100429 -0.541262 34.455253 0.57849049E+03 0.14105000E+05 8.319773 7.445144 0.599545 2.254114 0.994229 27.240217 71.141417 0.699114 0.359320 -1.143471 -0.010000 0.000325 -0.010868 0.014772 0.080578 0.009528 -0.011081 -0.050045 0.128806 -0.107193 0.043733 0.063460 8.896259 7.021205 1.031011 -0.997420 10.970893 -3.310048 8.696678 -0.000003 277 O 1.545886 3.488466 15.526552 -0.577794 30.383866 0.49650056E+03 0.11692816E+05 7.627434 6.856435 0.711498 2.269091 0.997748 27.784613 72.132603 0.732484 0.355065 -1.142883 -0.003112 -0.017043 -0.009945 0.019976 0.016244 0.075714 -0.031258 -0.059911 -0.026416 -0.101411 0.036010 0.065401 7.980402 6.953822 1.089922 -1.178494 10.374432 -2.047022 6.612951 -0.000024 278 O 0.974993 -3.540048 22.016562 -0.554402 33.208422 0.50650587E+03 0.11946646E+05 8.056319 6.905347 1.025812 2.387601 0.997216 27.048726 69.485184 0.735575 0.353035 -1.148493 -0.010927 0.003206 -0.009200 0.014639 -0.020831 -0.006539 0.005807 0.151555 0.164028 -0.106075 0.045568 0.060507 8.670254 13.396244 -0.470428 1.102822 7.321073 -0.169864 5.293445 0.000017 279 O 4.248473 4.120479 10.099208 -0.573806 40.183569 0.62456385E+03 0.15582956E+05 9.307210 7.738758 0.192837 2.111464 0.994902 28.132909 75.266065 0.682710 0.359581 -1.138860 0.030211 -0.015722 0.019982 0.039486 0.023994 0.020766 0.031228 0.082496 -0.046199 -0.057486 -0.008445 0.065931 10.677135 15.513407 4.345060 3.116888 9.071317 0.674098 7.446680 -0.000009 280 O 4.196944 0.891283 9.849031 -0.568142 39.235506 0.58778558E+03 0.14467238E+05 9.197875 7.529167 0.176979 2.104544 0.995244 28.085027 75.013222 0.688071 0.361665 -1.135428 -0.017245 -0.025648 -0.008862 0.032152 0.030643 -0.001786 0.000996 -0.088460 -0.024622 -0.049800 -0.008114 0.057914 10.555125 7.746305 0.752872 -0.810242 17.837150 -0.892142 6.081922 0.000009 281 O 2.315438 2.390486 12.022890 -0.669929 36.039192 0.69817518E+03 0.17827975E+05 8.352321 7.918102 0.331059 2.141734 0.993488 29.617502 78.945409 0.712294 0.336751 -1.163120 -0.117812 0.067538 0.018991 0.137119 -0.114652 -0.017356 0.006948 0.017024 -0.002133 -0.115012 -0.002882 0.117894 8.692042 8.386068 -1.463333 0.150731 7.278806 -0.327893 10.411252 -0.000001 282 O 1.349938 4.558063 3.289057 -0.552284 38.078422 0.57456185E+03 0.14029781E+05 9.001768 7.401440 0.315251 2.158196 0.996145 27.481085 72.570948 0.701560 0.357542 -1.141265 0.007964 0.048001 -0.001570 0.048683 0.042831 0.029480 0.018073 0.046683 0.076526 -0.061536 -0.004204 0.065740 10.492406 12.444174 2.388462 5.907133 7.914363 1.825028 11.118681 0.000003 283 O 5.944201 3.326116 11.321827 -0.541262 34.455252 0.57849049E+03 0.14105000E+05 8.319773 7.445144 0.599545 2.254114 0.994229 27.240216 71.141413 0.699114 0.359320 -1.143471 0.010000 0.000325 -0.010868 0.014772 -0.080578 -0.009528 -0.011081 -0.050045 0.128805 -0.107193 0.043733 0.063460 8.896259 7.021204 -1.031011 0.997418 10.970898 -3.310047 8.696675 -0.000003 284 O 1.844214 6.665694 3.747951 -0.577794 30.383852 0.49650010E+03 0.11692803E+05 7.627432 6.856432 0.711498 2.269091 0.997748 27.784612 72.132600 0.732485 0.355065 -1.142883 0.003112 -0.017043 -0.009945 0.019976 -0.016244 -0.075714 -0.031258 -0.059911 -0.026416 -0.101411 0.036010 0.065401 7.980398 6.953818 -1.089921 1.178492 10.374432 -2.047018 6.612946 -0.000024 285 O 2.415107 -0.362820 10.237960 -0.554402 33.208422 0.50650587E+03 0.11946646E+05 8.056319 6.905347 1.025812 2.387601 0.997216 27.048727 69.485187 0.735575 0.353035 -1.148493 0.010927 0.003206 -0.009200 0.014639 0.020831 0.006539 0.005807 0.151555 0.164028 -0.106075 0.045568 0.060507 8.670253 13.396241 0.470433 -1.102818 7.321074 -0.169865 5.293444 0.000017 286 O 0.858373 14.730092 1.679393 -0.573806 40.183570 0.62456361E+03 0.15582949E+05 9.307211 7.738757 0.192837 2.111464 0.994902 28.132909 75.266066 0.682710 0.359581 -1.138860 0.030211 0.015722 -0.019982 0.039486 -0.023994 -0.020766 0.031228 0.082496 -0.046199 -0.057486 -0.008445 0.065931 10.677136 15.513414 -4.345059 -3.116889 9.071315 0.674097 7.446678 -0.000009 287 O 0.806844 17.959289 1.929570 -0.568142 39.235499 0.58778548E+03 0.14467234E+05 9.197874 7.529166 0.176980 2.104544 0.995244 28.085025 75.013214 0.688071 0.361665 -1.135428 -0.017245 0.025648 0.008862 0.032152 -0.030643 0.001786 0.000996 -0.088460 -0.024622 -0.049800 -0.008114 0.057914 10.555124 7.746304 -0.752869 0.810240 17.837150 -0.892139 6.081919 0.000009 288 O 5.705538 10.105629 23.312915 -0.669929 36.039183 0.69817495E+03 0.17827967E+05 8.352320 7.918101 0.331058 2.141733 0.993488 29.617502 78.945411 0.712294 0.336751 -1.163120 -0.117812 -0.067538 -0.018991 0.137119 0.114652 0.017356 0.006948 0.017024 -0.002133 -0.115012 -0.002882 0.117894 8.692041 8.386068 1.463332 -0.150732 7.278804 -0.327893 10.411250 -0.000001 289 O 4.740038 14.292509 8.489545 -0.552284 38.078426 0.57456201E+03 0.14029786E+05 9.001768 7.401441 0.315252 2.158196 0.996145 27.481085 72.570948 0.701560 0.357542 -1.141265 0.007964 -0.048001 0.001570 0.048683 -0.042831 -0.029480 0.018073 0.046683 0.076526 -0.061536 -0.004204 0.065740 10.492408 12.444176 -2.388458 -5.907135 7.914362 1.825027 11.118685 0.000003 290 O 2.554101 15.524455 0.456774 -0.541262 34.455252 0.57849049E+03 0.14105000E+05 8.319773 7.445144 0.599545 2.254114 0.994229 27.240217 71.141417 0.699114 0.359320 -1.143471 0.010000 -0.000325 0.010868 0.014772 0.080578 0.009528 -0.011081 -0.050045 0.128805 -0.107193 0.043733 0.063460 8.896258 7.021205 1.031011 -0.997420 10.970892 -3.310047 8.696678 -0.000003 291 O 5.234314 12.184877 8.030651 -0.577794 30.383867 0.49650058E+03 0.11692816E+05 7.627434 6.856435 0.711498 2.269091 0.997748 27.784614 72.132605 0.732485 0.355065 -1.142883 0.003112 0.017043 0.009945 0.019976 0.016244 0.075714 -0.031258 -0.059911 -0.026416 -0.101411 0.036010 0.065401 7.980402 6.953822 1.089922 -1.178494 10.374432 -2.047022 6.612951 -0.000024 292 O 5.805207 19.213391 1.540641 -0.554402 33.208422 0.50650587E+03 0.11946646E+05 8.056319 6.905347 1.025812 2.387601 0.997216 27.048726 69.485184 0.735575 0.353035 -1.148493 0.010927 -0.003206 0.009200 0.014639 -0.020831 -0.006539 0.005807 0.151555 0.164029 -0.106075 0.045568 0.060507 8.670254 13.396243 -0.470428 1.102822 7.321073 -0.169864 5.293445 0.000017 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000127 The total net atomic charge of the unit cell is -0.000006 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= 52092 The rms potential error without charges in kcal/mol is= 2.82693 The rms potential error with partial charges in kcal/mol is= 1.38089 The RRMSE value at monopole order= 0.48848 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.37751 The RRMSE value at monopole order with cloud penetration is= 0.48728 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32293 The RRMSE value at dipole order= 0.11423 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31762 The RRMSE value at dipole order with cloud penetration= 0.11236 ****************************************************** 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.