144 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 5.636400 0.000000 0.000000 }, { -1.800328 18.800296 0.000000 }, { 0.000000 0.000000 25.301000 }] Zn -0.428085 10.532866 13.493529 0.856081 Zn 3.363993 17.667578 0.843029 0.856082 Zn 4.264157 8.267430 11.807471 0.856081 Zn 0.472079 1.132718 24.457971 0.856082 H 1.039602 17.119550 2.717327 0.103942 H 0.680888 15.891890 4.660444 0.151750 H 4.221162 14.013741 4.005148 0.152106 H -1.139002 15.331641 2.132874 0.101016 H -0.365814 11.295218 6.499827 0.123871 H -0.551765 10.046878 8.470775 0.129129 H -1.107278 13.299329 10.942683 0.129517 H -1.019032 14.590910 9.002096 0.121118 H 1.896306 11.080894 15.367827 0.103942 H 2.255020 12.308554 17.310944 0.151749 H -1.285254 14.186703 16.655648 0.152107 H 4.074910 12.868803 14.783374 0.101016 H 3.301722 16.905226 19.150327 0.123871 H 3.487673 18.153566 21.121275 0.129129 H 4.043186 14.901115 23.593183 0.129517 H 3.954940 13.609534 21.652596 0.121119 H 2.796470 1.680746 22.583673 0.103942 H 3.155184 2.908406 20.640556 0.151750 H -0.385090 4.786555 21.295852 0.152106 H 4.975074 3.468655 23.168126 0.101016 H 4.201886 7.505078 18.801173 0.123871 H 4.387837 8.753418 16.830225 0.129129 H 4.943350 5.500967 14.358318 0.129517 H 4.855104 4.209386 16.298904 0.121119 H 1.939766 7.719402 9.933173 0.103942 H 1.581052 6.491742 7.990056 0.151750 H 5.121326 4.613593 8.645352 0.152106 H -0.238838 5.931493 10.517626 0.101016 H 0.534350 1.895070 6.150673 0.123870 H 0.348399 0.646730 4.179725 0.129129 H -0.207114 3.899181 1.707817 0.129517 H -0.118868 5.190762 3.648404 0.121119 C 1.696832 16.495380 3.000952 0.116498 C 1.476253 15.773448 4.152653 -0.208009 C 2.449658 14.872914 4.548108 0.258638 C 3.572325 14.667991 3.772126 -0.202357 C 3.713642 15.440683 2.659135 0.113053 C 1.277262 13.201568 5.872109 0.458202 C 1.199073 12.428876 7.127292 -0.084040 C 2.105808 12.660119 8.177789 0.027546 C 3.114405 13.664055 8.050019 -0.089871 C 3.244018 14.423587 6.801162 0.461091 C 0.225563 11.458780 7.225713 -0.069520 C 0.120257 10.716169 8.402462 -0.106457 C 0.967355 10.928612 9.469658 -0.033444 C 2.024980 11.885547 9.367948 0.035360 C 3.003070 12.107391 10.372904 -0.032481 C 3.920404 13.122607 10.234508 -0.100212 C 3.973794 13.895299 9.075722 -0.063154 C 0.570319 10.242401 10.748624 0.599290 C 3.297414 11.146695 11.502088 0.605653 C 1.239076 11.705064 15.651452 0.116498 C 1.459655 12.426996 16.803153 -0.208009 C 0.486250 13.327530 17.198608 0.258637 C -0.636417 13.532453 16.422626 -0.202357 C -0.777734 12.759761 15.309635 0.113053 C 1.658646 14.998876 18.522609 0.458202 C 1.736835 15.771568 19.777792 -0.084039 C 0.830100 15.540325 20.828289 0.027546 C -0.178497 14.536389 20.700519 -0.089871 C -0.308110 13.776857 19.451662 0.461091 C 2.710345 16.741664 19.876213 -0.069521 C 2.815651 17.484275 21.052962 -0.106457 C 1.968553 17.271832 22.120158 -0.033444 C 0.910928 16.314897 22.018448 0.035360 C -0.067162 16.093053 23.023404 -0.032481 C -0.984496 15.077837 22.885008 -0.100212 C -1.037886 14.305145 21.726222 -0.063155 C 2.365589 17.958043 23.399124 0.599290 C -0.361506 17.053749 24.152588 0.605654 C 2.139240 2.304916 22.300048 0.116499 C 2.359819 3.026848 21.148347 -0.208009 C 1.386414 3.927382 20.752892 0.258638 C 0.263747 4.132305 21.528874 -0.202357 C 0.122430 3.359613 22.641865 0.113053 C 2.558810 5.598728 19.428891 0.458202 C 2.636999 6.371420 18.173708 -0.084040 C 1.730264 6.140177 17.123211 0.027546 C 0.721667 5.136241 17.250981 -0.089872 C 0.592054 4.376709 18.499838 0.461091 C 3.610509 7.341516 18.075287 -0.069520 C 3.715815 8.084127 16.898538 -0.106457 C 2.868717 7.871684 15.831342 -0.033444 C 1.811092 6.914749 15.933052 0.035360 C 0.833002 6.692905 14.928096 -0.032481 C -0.084332 5.677689 15.066492 -0.100212 C -0.137722 4.904997 16.225278 -0.063154 C 3.265753 8.557895 14.552376 0.599290 C 0.538658 7.653601 13.798912 0.605653 C 2.596996 7.095232 9.649548 0.116498 C 2.376417 6.373300 8.497847 -0.208009 C 3.349822 5.472766 8.102392 0.258638 C 4.472489 5.267843 8.878374 -0.202357 C 4.613806 6.040535 9.991365 0.113054 C 2.177426 3.801420 6.778391 0.458203 C 2.099237 3.028728 5.523208 -0.084039 C 3.005972 3.259971 4.472711 0.027546 C 4.014569 4.263907 4.600481 -0.089871 C 4.144182 5.023439 5.849338 0.461091 C 1.125727 2.058632 5.424787 -0.069520 C 1.020421 1.316021 4.248038 -0.106457 C 1.867519 1.528464 3.180842 -0.033444 C 2.925144 2.485399 3.282552 0.035360 C 3.903234 2.707243 2.277596 -0.032482 C 4.820568 3.722459 2.415992 -0.100212 C 4.873958 4.495151 3.574778 -0.063154 C 1.470483 0.842253 1.901876 0.599290 C 4.197578 1.746547 1.148412 0.605654 N 2.807988 16.345917 2.264946 -0.208908 N 2.314957 14.154743 5.794688 -0.238467 N 0.127920 11.854527 14.915446 -0.208908 N 0.620951 14.045701 18.445188 -0.238467 N 1.028084 2.454379 23.036054 -0.208908 N 1.521115 4.645553 19.506312 -0.238467 N 3.708152 6.945769 10.385554 -0.208908 N 3.215121 4.754595 6.855812 -0.238467 O 0.587892 10.941772 11.799121 -0.536417 O 0.138327 9.067759 10.647673 -0.555115 O 3.227667 9.920916 11.206572 -0.560779 O 3.705416 11.624223 12.578392 -0.543391 O 0.527897 13.051541 4.929394 -0.452175 O 4.103695 15.263960 6.625826 -0.459065 O 2.348016 17.258672 24.449621 -0.536418 O 4.597909 0.332389 23.298173 -0.555116 O -0.291759 18.279528 23.857072 -0.560779 O -0.769508 16.576221 25.228892 -0.543391 O 2.408011 15.148903 17.579894 -0.452174 O -1.167787 12.936484 19.276326 -0.459066 O 3.248180 7.858524 13.501879 -0.536417 O 3.697745 9.732537 14.653327 -0.555115 O 0.608405 8.879380 14.094428 -0.560779 O 0.130656 7.176073 12.722608 -0.543391 O 3.308175 5.748755 20.371606 -0.452175 O -0.267623 3.536336 18.675174 -0.459066 O 1.488056 1.541624 0.851379 -0.536417 O -0.761837 18.467907 2.002827 -0.555116 O 4.127831 0.520768 1.443928 -0.560779 O 4.605580 2.224075 0.072108 -0.543391 O 1.428061 3.651393 7.721106 -0.452175 O 5.003859 5.863812 6.024674 -0.459066 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 -0.428085 10.532866 13.493529 0.856081 95.794219 0.19176400E+04 0.61508491E+05 17.532872 14.679098 0.291904 1.947805 0.997206 47.045779 129.706027 0.453185 0.421369 -1.127084 0.009580 0.003447 -0.000902 0.010221 -0.040853 -0.023547 -0.071024 0.096700 -0.082452 -0.114132 0.037005 0.077127 22.212240 19.448594 0.024899 -0.497003 17.997378 -0.345539 29.190747 -0.000005 2 Zn 3.363993 17.667578 0.843029 0.856082 95.794197 0.19176395E+04 0.61508465E+05 17.532866 14.679093 0.291905 1.947805 0.997206 47.045770 129.705977 0.453185 0.421369 -1.127084 -0.009580 -0.003447 -0.000902 0.010221 -0.040853 0.023547 0.071024 0.096700 -0.082452 -0.114133 0.037005 0.077127 22.212231 19.448587 0.024899 0.497004 17.997370 0.345540 29.190737 -0.000005 3 Zn 4.264157 8.267430 11.807471 0.856081 95.794231 0.19176403E+04 0.61508500E+05 17.532874 14.679100 0.291904 1.947805 0.997206 47.045784 129.706046 0.453185 0.421369 -1.127084 -0.009580 -0.003447 0.000902 0.010221 -0.040853 -0.023547 -0.071024 0.096700 -0.082453 -0.114132 0.037005 0.077127 22.212243 19.448598 0.024900 -0.497004 17.997380 -0.345538 29.190751 -0.000005 4 Zn 0.472079 1.132718 24.457971 0.856082 95.794201 0.19176395E+04 0.61508467E+05 17.532866 14.679093 0.291905 1.947806 0.997206 47.045773 129.705986 0.453185 0.421369 -1.127084 0.009580 0.003447 0.000902 0.010221 -0.040853 0.023547 0.071024 0.096701 -0.082453 -0.114133 0.037005 0.077128 22.212232 19.448588 0.024899 0.497003 17.997372 0.345541 29.190737 -0.000005 5 H 1.039602 17.119550 2.717327 0.103942 1.054741 0.71195096E+01 0.68820068E+02 1.793007 1.614206 -1.191333 2.307849 0.994832 3.784719 10.993782 0.461681 1.372459 -0.687181 -0.032703 0.029679 -0.014032 0.046338 -0.005235 -0.005520 -0.007030 0.004595 0.017430 -0.012874 0.002751 0.010123 1.943736 2.102081 -0.607608 0.314212 2.087719 -0.442595 1.641408 0.000004 6 H 0.680888 15.891890 4.660444 0.151750 1.093808 0.80716374E+01 0.79829162E+02 1.797717 1.696688 -1.165239 2.355914 0.995670 3.441422 9.834581 0.463055 1.337438 -0.697542 -0.030827 0.004792 0.020813 0.037502 -0.009226 -0.006454 -0.004108 0.004847 0.009964 -0.014205 0.004563 0.009642 1.848146 2.293282 -0.047242 -0.410702 1.529109 -0.158455 1.722048 0.000002 7 H 4.221162 14.013741 4.005148 0.152106 1.114344 0.79205933E+01 0.77597681E+02 1.776544 1.645082 -1.314069 2.277798 0.994467 3.446057 9.650811 0.487940 1.281294 -0.708410 0.023822 -0.027286 0.005993 0.036714 -0.005725 -0.008929 -0.002960 -0.007694 0.002519 -0.013407 0.005363 0.008044 1.856546 2.062681 -0.508258 0.255790 1.857073 -0.370403 1.649884 0.000004 8 H -1.139002 15.331641 2.132874 0.101016 1.307401 0.93926933E+01 0.95166585E+02 1.920541 1.749438 -1.026194 2.391377 0.996845 3.517681 9.728471 0.494736 1.221907 -0.723339 0.042066 -0.009531 -0.025426 0.050069 -0.012405 -0.009483 -0.003883 0.004548 -0.019848 -0.017414 0.000373 0.017041 2.033059 2.398041 -0.011742 -0.599114 1.540260 -0.155220 2.160876 0.000003 9 H -0.365814 11.295218 6.499827 0.123871 1.185469 0.88770649E+01 0.87915100E+02 1.745159 1.664062 -0.909721 2.450342 0.998841 3.259261 8.662481 0.528702 1.169771 -0.737643 -0.027702 -0.012933 -0.030303 0.043046 0.012554 0.010524 0.004748 0.006303 -0.005072 -0.013188 -0.006542 0.019729 1.759989 1.830117 0.100609 0.405221 1.514720 -0.020461 1.935129 0.000004 10 H -0.551765 10.046878 8.470775 0.129129 1.062284 0.77961313E+01 0.75835444E+02 1.710528 1.626107 -0.887628 2.466060 0.998905 3.345833 9.240479 0.495065 1.271893 -0.711971 -0.029301 -0.030456 -0.000763 0.042270 0.014378 0.005752 0.001757 0.003967 0.000611 -0.015040 -0.001267 0.016308 1.770775 1.893764 0.461709 -0.076560 1.928763 -0.152451 1.489797 0.000005 11 H -1.107278 13.299329 10.942683 0.129517 1.166711 0.86972022E+01 0.86117564E+02 1.759775 1.671802 -1.007565 2.410322 0.998072 3.291758 8.890008 0.513302 1.205095 -0.728577 0.028167 0.012615 0.031371 0.044007 0.012862 0.012564 0.002858 0.001291 -0.000661 -0.016386 -0.003231 0.019617 1.800919 1.826864 0.068721 0.449286 1.483226 -0.022809 2.092667 0.000005 12 H -1.019032 14.590910 9.002096 0.121118 1.213469 0.90724376E+01 0.90196653E+02 1.762480 1.674274 -0.895409 2.455452 0.998960 3.266037 8.652116 0.531715 1.158672 -0.740581 0.028668 0.031404 0.002203 0.042579 0.012895 0.009675 0.003676 0.002123 -0.012252 -0.013361 -0.005696 0.019056 1.781914 1.884951 0.450733 -0.054855 1.924810 -0.171900 1.535979 0.000004 13 H 1.896306 11.080894 15.367827 0.103942 1.054740 0.71195078E+01 0.68820049E+02 1.793007 1.614206 -1.191334 2.307849 0.994832 3.784719 10.993784 0.461681 1.372459 -0.687181 0.032703 -0.029679 -0.014032 0.046338 -0.005235 0.005520 0.007030 0.004595 0.017430 -0.012874 0.002751 0.010123 1.943736 2.102082 -0.607608 -0.314212 2.087719 0.442595 1.641408 0.000004 14 H 2.255020 12.308554 17.310944 0.151749 1.093809 0.80716461E+01 0.79829263E+02 1.797718 1.696689 -1.165238 2.355914 0.995670 3.441424 9.834585 0.463055 1.337438 -0.697542 0.030827 -0.004792 0.020813 0.037502 -0.009226 0.006454 0.004107 0.004846 0.009963 -0.014205 0.004563 0.009642 1.848147 2.293283 -0.047242 0.410702 1.529109 0.158455 1.722049 0.000002 15 H -1.285254 14.186703 16.655648 0.152107 1.114344 0.79205905E+01 0.77597660E+02 1.776545 1.645083 -1.314070 2.277798 0.994467 3.446057 9.650817 0.487939 1.281295 -0.708409 -0.023822 0.027286 0.005993 0.036714 -0.005725 0.008929 0.002960 -0.007694 0.002519 -0.013407 0.005363 0.008044 1.856547 2.062682 -0.508258 -0.255790 1.857074 0.370403 1.649885 0.000004 16 H 4.074910 12.868803 14.783374 0.101016 1.307403 0.93927108E+01 0.95166812E+02 1.920543 1.749440 -1.026195 2.391377 0.996845 3.517684 9.728484 0.494736 1.221908 -0.723339 -0.042066 0.009531 -0.025426 0.050069 -0.012405 0.009483 0.003883 0.004548 -0.019849 -0.017414 0.000373 0.017041 2.033062 2.398045 -0.011742 0.599115 1.540262 0.155220 2.160879 0.000003 17 H 3.301722 16.905226 19.150327 0.123871 1.185473 0.88771036E+01 0.87915593E+02 1.745164 1.664066 -0.909726 2.450339 0.998841 3.259267 8.662507 0.528701 1.169772 -0.737643 0.027702 0.012933 -0.030302 0.043045 0.012554 -0.010524 -0.004748 0.006303 -0.005072 -0.013188 -0.006542 0.019729 1.759994 1.830123 0.100610 -0.405223 1.514724 0.020462 1.935135 0.000004 18 H 3.487673 18.153566 21.121275 0.129129 1.062283 0.77961211E+01 0.75835332E+02 1.710528 1.626107 -0.887628 2.466060 0.998905 3.345832 9.240480 0.495065 1.271894 -0.711971 0.029301 0.030456 -0.000763 0.042270 0.014378 -0.005752 -0.001757 0.003967 0.000611 -0.015040 -0.001267 0.016308 1.770775 1.893764 0.461709 0.076560 1.928763 0.152451 1.489797 0.000005 19 H 4.043186 14.901115 23.593183 0.129517 1.166711 0.86971999E+01 0.86117539E+02 1.759775 1.671802 -1.007564 2.410323 0.998072 3.291757 8.890006 0.513302 1.205095 -0.728577 -0.028167 -0.012615 0.031371 0.044007 0.012862 -0.012563 -0.002858 0.001291 -0.000661 -0.016386 -0.003231 0.019617 1.800919 1.826864 0.068721 -0.449286 1.483226 0.022809 2.092668 0.000005 20 H 3.954940 13.609534 21.652596 0.121119 1.213467 0.90724174E+01 0.90196410E+02 1.762478 1.674273 -0.895405 2.455454 0.998960 3.266033 8.652106 0.531715 1.158673 -0.740581 -0.028668 -0.031404 0.002203 0.042579 0.012895 -0.009675 -0.003675 0.002123 -0.012252 -0.013360 -0.005696 0.019056 1.781912 1.884950 0.450733 0.054855 1.924809 0.171899 1.535978 0.000004 21 H 2.796470 1.680746 22.583673 0.103942 1.054742 0.71195247E+01 0.68820249E+02 1.793009 1.614208 -1.191334 2.307848 0.994832 3.784723 10.993796 0.461681 1.372458 -0.687181 0.032703 -0.029679 0.014032 0.046338 -0.005235 -0.005520 -0.007030 0.004595 0.017430 -0.012874 0.002751 0.010123 1.943738 2.102084 -0.607609 0.314213 2.087721 -0.442596 1.641409 0.000004 22 H 3.155184 2.908406 20.640556 0.151750 1.093808 0.80716410E+01 0.79829209E+02 1.797718 1.696689 -1.165240 2.355914 0.995670 3.441423 9.834586 0.463055 1.337439 -0.697542 0.030827 -0.004792 -0.020813 0.037502 -0.009226 -0.006454 -0.004108 0.004847 0.009964 -0.014205 0.004563 0.009642 1.848147 2.293283 -0.047242 -0.410702 1.529109 -0.158455 1.722049 0.000003 23 H -0.385090 4.786555 21.295852 0.152106 1.114346 0.79206057E+01 0.77597831E+02 1.776546 1.645083 -1.314070 2.277797 0.994467 3.446060 9.650821 0.487940 1.281293 -0.708410 -0.023822 0.027285 -0.005993 0.036714 -0.005725 -0.008929 -0.002960 -0.007694 0.002519 -0.013407 0.005363 0.008044 1.856547 2.062683 -0.508258 0.255790 1.857074 -0.370403 1.649885 0.000004 24 H 4.975074 3.468655 23.168126 0.101016 1.307401 0.93926893E+01 0.95166543E+02 1.920541 1.749438 -1.026193 2.391378 0.996845 3.517680 9.728471 0.494736 1.221908 -0.723339 -0.042066 0.009531 0.025426 0.050069 -0.012405 -0.009483 -0.003883 0.004548 -0.019849 -0.017414 0.000373 0.017041 2.033060 2.398042 -0.011742 -0.599114 1.540260 -0.155220 2.160877 0.000003 25 H 4.201886 7.505078 18.801173 0.123871 1.185476 0.88771310E+01 0.87915930E+02 1.745166 1.664068 -0.909726 2.450339 0.998841 3.259272 8.662523 0.528701 1.169771 -0.737643 0.027702 0.012933 0.030302 0.043045 0.012554 0.010524 0.004748 0.006304 -0.005073 -0.013188 -0.006542 0.019729 1.759996 1.830125 0.100610 0.405223 1.514726 -0.020462 1.935138 0.000003 26 H 4.387837 8.753418 16.830225 0.129129 1.062284 0.77961276E+01 0.75835398E+02 1.710527 1.626107 -0.887628 2.466060 0.998905 3.345833 9.240478 0.495065 1.271893 -0.711971 0.029301 0.030456 0.000762 0.042269 0.014378 0.005752 0.001757 0.003967 0.000611 -0.015040 -0.001267 0.016307 1.770774 1.893764 0.461709 -0.076560 1.928762 -0.152451 1.489797 0.000005 27 H 4.943350 5.500967 14.358318 0.129517 1.166707 0.86971602E+01 0.86117025E+02 1.759769 1.671796 -1.007561 2.410324 0.998072 3.291752 8.889979 0.513303 1.205093 -0.728578 -0.028167 -0.012615 -0.031371 0.044007 0.012862 0.012563 0.002858 0.001291 -0.000661 -0.016386 -0.003231 0.019617 1.800913 1.826858 0.068721 0.449284 1.483222 -0.022809 2.092659 0.000005 28 H 4.855104 4.209386 16.298904 0.121119 1.213465 0.90723997E+01 0.90196175E+02 1.762475 1.674270 -0.895406 2.455454 0.998960 3.266031 8.652093 0.531716 1.158671 -0.740581 -0.028668 -0.031404 -0.002203 0.042579 0.012895 0.009675 0.003676 0.002123 -0.012252 -0.013360 -0.005696 0.019056 1.781909 1.884946 0.450732 -0.054855 1.924805 -0.171899 1.535975 0.000004 29 H 1.939766 7.719402 9.933173 0.103942 1.054742 0.71195210E+01 0.68820204E+02 1.793008 1.614207 -1.191334 2.307848 0.994832 3.784722 10.993792 0.461681 1.372458 -0.687181 -0.032703 0.029679 0.014032 0.046338 -0.005235 0.005520 0.007030 0.004595 0.017430 -0.012874 0.002751 0.010123 1.943738 2.102083 -0.607609 -0.314213 2.087721 0.442596 1.641409 0.000004 30 H 1.581052 6.491742 7.990056 0.151750 1.093807 0.80716311E+01 0.79829082E+02 1.797716 1.696687 -1.165238 2.355915 0.995670 3.441421 9.834576 0.463055 1.337438 -0.697542 -0.030827 0.004792 -0.020813 0.037502 -0.009226 0.006454 0.004107 0.004846 0.009964 -0.014205 0.004563 0.009642 1.848145 2.293280 -0.047242 0.410702 1.529108 0.158455 1.722047 0.000002 31 H 5.121326 4.613593 8.645352 0.152106 1.114346 0.79206130E+01 0.77597935E+02 1.776548 1.645085 -1.314071 2.277797 0.994467 3.446062 9.650834 0.487939 1.281295 -0.708409 0.023822 -0.027286 -0.005993 0.036714 -0.005725 0.008929 0.002960 -0.007694 0.002519 -0.013407 0.005363 0.008044 1.856550 2.062685 -0.508259 -0.255791 1.857077 0.370404 1.649887 0.000004 32 H -0.238838 5.931493 10.517626 0.101016 1.307403 0.93927092E+01 0.95166788E+02 1.920542 1.749439 -1.026195 2.391377 0.996845 3.517684 9.728482 0.494736 1.221907 -0.723339 0.042066 -0.009531 0.025426 0.050068 -0.012405 0.009483 0.003883 0.004548 -0.019849 -0.017414 0.000373 0.017040 2.033061 2.398044 -0.011742 0.599115 1.540261 0.155220 2.160878 0.000002 33 H 0.534350 1.895070 6.150673 0.123870 1.185477 0.88771339E+01 0.87915956E+02 1.745166 1.664068 -0.909727 2.450338 0.998841 3.259273 8.662522 0.528701 1.169770 -0.737643 -0.027702 -0.012933 0.030302 0.043045 0.012554 -0.010524 -0.004748 0.006304 -0.005073 -0.013188 -0.006542 0.019729 1.759996 1.830125 0.100610 -0.405223 1.514725 0.020462 1.935138 0.000004 34 H 0.348399 0.646730 4.179725 0.129129 1.062284 0.77961248E+01 0.75835364E+02 1.710527 1.626107 -0.887626 2.466061 0.998905 3.345832 9.240475 0.495065 1.271893 -0.711971 -0.029301 -0.030456 0.000763 0.042270 0.014378 -0.005752 -0.001757 0.003967 0.000611 -0.015040 -0.001267 0.016308 1.770774 1.893763 0.461709 0.076560 1.928762 0.152451 1.489797 0.000005 35 H -0.207114 3.899181 1.707817 0.129517 1.166711 0.86971960E+01 0.86117484E+02 1.759774 1.671801 -1.007563 2.410323 0.998072 3.291757 8.890003 0.513302 1.205094 -0.728577 0.028167 0.012615 -0.031371 0.044007 0.012862 -0.012563 -0.002858 0.001291 -0.000661 -0.016386 -0.003231 0.019617 1.800918 1.826863 0.068721 -0.449286 1.483226 0.022809 2.092666 0.000005 36 H -0.118868 5.190762 3.648404 0.121119 1.213468 0.90724286E+01 0.90196545E+02 1.762479 1.674274 -0.895406 2.455454 0.998960 3.266035 8.652111 0.531715 1.158672 -0.740581 0.028668 0.031404 -0.002203 0.042579 0.012895 -0.009675 -0.003675 0.002124 -0.012252 -0.013360 -0.005696 0.019056 1.781913 1.884951 0.450733 0.054855 1.924810 0.171899 1.535978 0.000004 37 C 1.696832 16.495380 3.000952 0.116498 28.877330 0.33143013E+03 0.72937094E+04 8.335863 6.154801 0.238634 2.107698 0.999506 25.380409 71.001751 0.649355 0.428615 -1.054686 0.044980 -0.023970 -0.010254 0.051989 0.009938 0.015287 0.027764 -0.005735 -0.027264 -0.031225 -0.005416 0.036641 10.446095 10.108867 -1.642298 -1.343967 9.751458 -5.430073 11.477960 -0.000018 38 C 1.476253 15.773448 4.152653 -0.208009 36.450493 0.44355996E+03 0.10476743E+05 9.545554 6.999339 0.201861 2.044470 0.999187 29.561347 85.082397 0.626093 0.414184 -1.066017 -0.017493 0.012224 -0.008672 0.023035 0.013612 -0.004831 0.025833 0.000958 0.042378 -0.032385 0.000725 0.031660 12.225443 10.683910 -2.091586 -0.459403 12.122688 -7.634076 13.869730 0.000013 39 C 2.449658 14.872914 4.548108 0.258638 36.304805 0.37679553E+03 0.85546607E+04 9.870553 6.659391 -0.246614 1.935993 0.998241 25.386344 71.924028 0.611244 0.441362 -1.047922 -0.007790 -0.035834 0.062582 0.072535 0.009382 -0.008114 -0.030013 -0.028885 0.081743 -0.030865 -0.017818 0.048682 13.938775 10.668411 -1.081130 -1.760291 12.713388 -9.530776 18.434527 -0.000014 40 C 3.572325 14.667991 3.772126 -0.202357 36.234079 0.43963393E+03 0.10378108E+05 9.577516 7.033721 0.022946 1.989883 0.998704 29.576591 85.563124 0.614849 0.421998 -1.059294 0.021994 -0.001430 -0.011265 0.024752 0.008477 0.013121 0.014736 -0.040200 -0.037995 -0.026736 -0.007830 0.034566 11.977848 10.885891 -0.872622 -2.621694 10.171822 -6.558595 14.875831 0.000011 41 C 3.713642 15.440683 2.659135 0.113053 28.059347 0.31254823E+03 0.67768504E+04 8.105821 5.933130 0.257446 2.110875 0.999642 25.275137 70.143922 0.668826 0.422359 -1.058757 -0.040927 0.028316 0.007725 0.050363 0.007206 0.006553 0.034521 -0.003035 -0.044702 -0.039522 0.002912 0.036610 10.120014 9.057582 -1.212715 -1.600639 9.121219 -5.440473 12.181240 -0.000017 42 C 1.277262 13.201568 5.872109 0.458202 28.585759 0.29872539E+03 0.64235550E+04 8.534840 6.064652 -0.007691 2.043021 0.999536 23.292231 65.007330 0.616924 0.461712 -1.032334 0.002781 0.025110 -0.043350 0.050174 -0.040440 -0.042086 0.031761 -0.025068 -0.128206 -0.067149 -0.017027 0.084176 11.005075 9.153592 2.843375 0.171699 10.298397 -6.185604 13.563237 0.000003 43 C 1.199073 12.428876 7.127292 -0.084040 41.471097 0.47075679E+03 0.11228272E+05 10.353635 7.212549 -0.065756 1.968162 0.999388 28.465917 80.968220 0.619694 0.414393 -1.071342 -0.006307 -0.019161 0.030420 0.036500 -0.004238 -0.003251 -0.001419 -0.005880 0.010991 -0.008059 0.003287 0.004771 13.570032 11.425204 3.920747 0.401465 12.763014 -7.463513 16.521877 0.000002 44 C 2.105808 12.660119 8.177789 0.027546 38.381973 0.44078130E+03 0.10372277E+05 9.911822 7.048691 -0.068354 1.974933 0.999148 27.584905 78.686961 0.615786 0.422693 -1.062911 0.000084 -0.001366 0.009463 0.009562 0.006001 0.005779 0.019529 0.009101 -0.039657 -0.026603 0.004831 0.021773 12.706997 11.623748 3.483118 1.352539 11.113546 -6.159253 15.383698 0.000002 45 C 3.114405 13.664055 8.050019 -0.089871 41.388826 0.47045181E+03 0.11221930E+05 10.338154 7.211644 -0.082017 1.962098 0.999334 28.535722 81.235184 0.619397 0.414557 -1.070973 -0.001092 -0.011773 0.030042 0.032285 -0.002753 -0.004277 -0.004498 -0.010674 -0.016426 -0.010075 0.000460 0.009614 13.470490 10.899812 2.824886 1.556235 11.552697 -7.208607 17.958961 0.000002 46 C 3.244018 14.423587 6.801162 0.461091 27.820144 0.29283114E+03 0.62718235E+04 8.389833 6.015402 -0.012616 2.044284 0.999537 23.216104 64.879066 0.617144 0.463386 -1.030363 0.001339 0.026447 -0.039291 0.047382 -0.063020 -0.012879 0.041919 -0.003712 -0.032749 -0.066571 -0.018325 0.084896 10.686499 8.633098 2.148652 0.894032 9.282868 -5.755599 14.143531 0.000003 47 C 0.225563 11.458780 7.225713 -0.069520 31.782425 0.40737618E+03 0.94365112E+04 8.761161 6.770895 0.030777 1.990757 0.999634 28.601127 82.001333 0.626560 0.422015 -1.059130 0.004799 -0.010083 0.021503 0.024230 -0.005743 0.000466 0.027556 0.005381 -0.037096 -0.033459 0.008080 0.025379 10.247138 9.040353 3.170635 -0.165978 10.143085 -4.632613 11.557976 -0.000009 48 C 0.120257 10.716169 8.402462 -0.106457 32.242856 0.43273861E+03 0.10181374E+05 8.860080 6.990422 0.065994 1.999674 0.999605 29.144781 84.344836 0.614770 0.423460 -1.057720 0.007263 0.015787 -0.018996 0.025745 -0.000554 -0.004685 0.020933 -0.002318 -0.049142 -0.028498 0.006906 0.021592 10.310930 8.711167 2.239971 0.792016 9.388533 -4.334036 12.833092 -0.000008 49 C 0.967355 10.928612 9.469658 -0.033444 39.966290 0.48101499E+03 0.11548661E+05 10.212441 7.358793 -0.182089 1.940807 0.998789 28.136299 80.606665 0.604293 0.422169 -1.065107 0.015355 0.015515 -0.030317 0.037358 -0.028856 -0.003566 0.022928 -0.036636 -0.063400 -0.033532 -0.017850 0.051382 13.013478 12.859392 4.664390 -1.086528 10.658925 -5.452313 15.522115 0.000001 50 C 2.024980 11.885547 9.367948 0.035360 39.847246 0.44555444E+03 0.10530595E+05 10.255692 7.153488 -0.202182 1.940464 0.998858 27.577943 79.274607 0.601711 0.430691 -1.056160 -0.001749 -0.001741 0.004573 0.005196 0.002987 0.002664 0.016833 -0.006520 -0.015487 -0.017380 -0.001481 0.018861 13.328480 14.206488 3.758524 1.963480 10.788722 -5.539308 14.990229 0.000003 51 C 3.003070 12.107391 10.372904 -0.032481 39.537779 0.46960100E+03 0.11206388E+05 10.130576 7.266335 -0.199427 1.937080 0.998677 28.009551 79.982908 0.608746 0.421632 -1.065518 -0.017174 0.023989 -0.026130 0.039410 -0.021812 -0.029555 0.037344 -0.001143 0.006515 -0.037784 -0.022059 0.059843 12.890949 12.061294 1.158177 4.091587 11.241579 -5.992060 15.369974 0.000000 52 C 3.920404 13.122607 10.234508 -0.100212 32.131371 0.41912003E+03 0.97866260E+04 8.842690 6.883967 0.014126 1.985550 0.999416 29.001820 83.731002 0.618644 0.424004 -1.056929 -0.003283 0.012001 -0.020646 0.024105 -0.003828 0.003268 0.021664 0.003343 -0.032039 -0.027030 0.007596 0.019434 10.316141 8.333659 1.965765 1.038869 9.769101 -4.853259 12.845662 -0.000007 53 C 3.973794 13.895299 9.075722 -0.063154 31.332478 0.39753018E+03 0.91606027E+04 8.689054 6.701137 -0.013279 1.979395 0.999600 28.465944 81.643394 0.627471 0.423602 -1.057176 -0.004838 -0.016437 0.018845 0.025470 -0.007871 -0.003522 0.023151 0.002662 -0.075873 -0.036502 0.008631 0.027871 10.045718 8.278105 1.371395 1.956586 8.754203 -4.404118 13.104847 -0.000009 54 C 0.570319 10.242401 10.748624 0.599290 21.415325 0.25718479E+03 0.54088992E+04 7.375102 5.859900 -0.276983 1.960770 0.999236 23.273307 67.515538 0.581669 0.500687 -0.996333 -0.005206 -0.029151 0.051668 0.059553 -0.046746 0.050792 -0.004350 0.099667 -0.127027 -0.067852 -0.037900 0.105753 8.855286 6.631279 2.030505 -2.149919 8.756263 -1.979572 11.178316 0.000007 55 C 3.297414 11.146695 11.502088 0.605653 22.001397 0.26028007E+03 0.54817648E+04 7.431215 5.831405 -0.303755 1.951996 0.999053 23.155740 66.877668 0.593594 0.489933 -1.003332 -0.002182 -0.041023 0.045658 0.061419 0.026783 -0.059718 0.001686 0.119824 -0.091751 -0.066117 -0.039734 0.105851 9.003568 6.279366 -0.637216 2.566396 8.819366 -2.268173 11.911971 0.000007 56 C 1.239076 11.705064 15.651452 0.116498 28.877344 0.33143033E+03 0.72937146E+04 8.335865 6.154802 0.238633 2.107698 0.999506 25.380416 71.001775 0.649355 0.428615 -1.054686 -0.044980 0.023970 -0.010254 0.051989 0.009938 -0.015287 -0.027764 -0.005735 -0.027264 -0.031225 -0.005416 0.036641 10.446098 10.108871 -1.642298 1.343967 9.751461 5.430075 11.477964 -0.000018 57 C 1.459655 12.426996 16.803153 -0.208009 36.450478 0.44355973E+03 0.10476736E+05 9.545552 6.999338 0.201861 2.044470 0.999187 29.561340 85.082376 0.626093 0.414184 -1.066017 0.017493 -0.012224 -0.008672 0.023035 0.013611 0.004831 -0.025834 0.000958 0.042377 -0.032385 0.000725 0.031661 12.225441 10.683909 -2.091586 0.459403 12.122686 7.634074 13.869727 0.000014 58 C 0.486250 13.327530 17.198608 0.258637 36.304813 0.37679560E+03 0.85546630E+04 9.870555 6.659392 -0.246614 1.935993 0.998241 25.386348 71.924045 0.611244 0.441362 -1.047922 0.007790 0.035834 0.062582 0.072535 0.009382 0.008114 0.030013 -0.028885 0.081744 -0.030865 -0.017818 0.048682 13.938778 10.668414 -1.081129 1.760293 12.713391 9.530779 18.434531 -0.000015 59 C -0.636417 13.532453 16.422626 -0.202357 36.234091 0.43963408E+03 0.10378113E+05 9.577518 7.033722 0.022945 1.989883 0.998704 29.576596 85.563149 0.614849 0.421998 -1.059294 -0.021994 0.001430 -0.011265 0.024752 0.008477 -0.013121 -0.014736 -0.040200 -0.037995 -0.026736 -0.007830 0.034566 11.977852 10.885895 -0.872621 2.621695 10.171825 6.558598 14.875837 0.000012 60 C -0.777734 12.759761 15.309635 0.113053 28.059355 0.31254832E+03 0.67768529E+04 8.105823 5.933131 0.257446 2.110875 0.999642 25.275142 70.143947 0.668826 0.422359 -1.058757 0.040927 -0.028316 0.007725 0.050363 0.007207 -0.006553 -0.034521 -0.003035 -0.044702 -0.039522 0.002912 0.036610 10.120017 9.057586 -1.212715 1.600640 9.121221 5.440475 12.181245 -0.000019 61 C 1.658646 14.998876 18.522609 0.458202 28.585775 0.29872555E+03 0.64235598E+04 8.534844 6.064654 -0.007692 2.043020 0.999536 23.292241 65.007376 0.616924 0.461712 -1.032334 -0.002781 -0.025111 -0.043350 0.050174 -0.040440 0.042087 -0.031761 -0.025068 -0.128205 -0.067149 -0.017027 0.084176 11.005082 9.153597 2.843378 -0.171697 10.298405 6.185610 13.563245 0.000003 62 C 1.736835 15.771568 19.777792 -0.084039 41.471093 0.47075666E+03 0.11228268E+05 10.353636 7.212549 -0.065757 1.968162 0.999388 28.465913 80.968217 0.619694 0.414393 -1.071342 0.006307 0.019161 0.030420 0.036500 -0.004239 0.003251 0.001419 -0.005880 0.010990 -0.008059 0.003288 0.004771 13.570034 11.425206 3.920749 -0.401464 12.763017 7.463515 16.521879 0.000003 63 C 0.830100 15.540325 20.828289 0.027546 38.381971 0.44078127E+03 0.10372277E+05 9.911823 7.048691 -0.068353 1.974933 0.999148 27.584903 78.686960 0.615786 0.422693 -1.062911 -0.000084 0.001366 0.009463 0.009561 0.006001 -0.005779 -0.019529 0.009101 -0.039658 -0.026603 0.004831 0.021772 12.706999 11.623749 3.483118 -1.352540 11.113547 6.159253 15.383699 0.000001 64 C -0.178497 14.536389 20.700519 -0.089871 41.388803 0.47045154E+03 0.11221922E+05 10.338149 7.211642 -0.082016 1.962098 0.999334 28.535713 81.235143 0.619397 0.414557 -1.070973 0.001091 0.011773 0.030042 0.032285 -0.002753 0.004276 0.004498 -0.010674 -0.016426 -0.010075 0.000460 0.009614 13.470483 10.899807 2.824885 -1.556234 11.552691 7.208602 17.958950 0.000004 65 C -0.308110 13.776857 19.451662 0.461091 27.820140 0.29283110E+03 0.62718225E+04 8.389831 6.015401 -0.012615 2.044284 0.999537 23.216103 64.879059 0.617144 0.463386 -1.030363 -0.001339 -0.026447 -0.039291 0.047382 -0.063021 0.012879 -0.041919 -0.003712 -0.032749 -0.066571 -0.018325 0.084896 10.686496 8.633097 2.148652 -0.894032 9.282865 5.755596 14.143526 0.000003 66 C 2.710345 16.741664 19.876213 -0.069521 31.782468 0.40737676E+03 0.94365289E+04 8.761171 6.770901 0.030774 1.990756 0.999634 28.601154 82.001459 0.626559 0.422015 -1.059130 -0.004799 0.010083 0.021503 0.024230 -0.005743 -0.000466 -0.027556 0.005381 -0.037097 -0.033459 0.008080 0.025379 10.247151 9.040364 3.170639 0.165977 10.143097 4.632621 11.557993 -0.000010 67 C 2.815651 17.484275 21.052962 -0.106457 32.242887 0.43273907E+03 0.10181388E+05 8.860087 6.990426 0.065993 1.999673 0.999605 29.144797 84.344911 0.614770 0.423460 -1.057720 -0.007263 -0.015787 -0.018996 0.025746 -0.000553 0.004685 -0.020933 -0.002318 -0.049142 -0.028498 0.006906 0.021592 10.310940 8.711172 2.239972 -0.792017 9.388541 4.334043 12.833107 -0.000006 68 C 1.968553 17.271832 22.120158 -0.033444 39.966297 0.48101505E+03 0.11548663E+05 10.212442 7.358794 -0.182089 1.940807 0.998789 28.136302 80.606679 0.604292 0.422169 -1.065107 -0.015355 -0.015515 -0.030317 0.037358 -0.028856 0.003566 -0.022928 -0.036636 -0.063400 -0.033532 -0.017850 0.051382 13.013480 12.859393 4.664389 1.086528 10.658927 5.452316 15.522121 -0.000001 69 C 0.910928 16.314897 22.018448 0.035360 39.847243 0.44555442E+03 0.10530595E+05 10.255692 7.153488 -0.202182 1.940464 0.998858 27.577942 79.274605 0.601711 0.430691 -1.056160 0.001749 0.001741 0.004573 0.005196 0.002987 -0.002664 -0.016833 -0.006520 -0.015486 -0.017380 -0.001481 0.018861 13.328479 14.206488 3.758523 -1.963481 10.788721 5.539308 14.990229 0.000004 70 C -0.067162 16.093053 23.023404 -0.032481 39.537772 0.46960092E+03 0.11206385E+05 10.130575 7.266335 -0.199426 1.937081 0.998677 28.009548 79.982892 0.608746 0.421632 -1.065518 0.017175 -0.023989 -0.026130 0.039410 -0.021812 0.029555 -0.037344 -0.001143 0.006515 -0.037784 -0.022059 0.059843 12.890946 12.061292 1.158176 -4.091586 11.241576 5.992057 15.369970 -0.000001 71 C -0.984496 15.077837 22.885008 -0.100212 32.131353 0.41911979E+03 0.97866184E+04 8.842685 6.883963 0.014129 1.985551 0.999416 29.001812 83.730957 0.618645 0.424004 -1.056929 0.003283 -0.012001 -0.020646 0.024106 -0.003827 -0.003268 -0.021664 0.003343 -0.032040 -0.027030 0.007596 0.019435 10.316134 8.333655 1.965763 -1.038869 9.769094 4.853254 12.845653 -0.000006 72 C -1.037886 14.305145 21.726222 -0.063155 31.332476 0.39753019E+03 0.91606027E+04 8.689053 6.701137 -0.013277 1.979395 0.999600 28.465941 81.643377 0.627471 0.423602 -1.057176 0.004838 0.016437 0.018846 0.025470 -0.007871 0.003522 -0.023151 0.002662 -0.075873 -0.036502 0.008631 0.027871 10.045716 8.278104 1.371394 -1.956586 8.754201 4.404117 13.104844 -0.000010 73 C 2.365589 17.958043 23.399124 0.599290 21.415324 0.25718477E+03 0.54088986E+04 7.375102 5.859900 -0.276984 1.960769 0.999236 23.273307 67.515539 0.581669 0.500687 -0.996333 0.005205 0.029151 0.051668 0.059553 -0.046747 -0.050792 0.004350 0.099666 -0.127027 -0.067853 -0.037900 0.105753 8.855286 6.631279 2.030505 2.149919 8.756263 1.979573 11.178318 0.000007 74 C -0.361506 17.053749 24.152588 0.605654 22.001396 0.26028007E+03 0.54817648E+04 7.431214 5.831405 -0.303755 1.951996 0.999053 23.155739 66.877660 0.593595 0.489933 -1.003332 0.002182 0.041023 0.045658 0.061419 0.026783 0.059718 -0.001686 0.119824 -0.091751 -0.066117 -0.039734 0.105851 9.003567 6.279366 -0.637216 -2.566396 8.819365 2.268172 11.911969 0.000007 75 C 2.139240 2.304916 22.300048 0.116499 28.877336 0.33143018E+03 0.72937108E+04 8.335864 6.154801 0.238634 2.107698 0.999506 25.380413 71.001770 0.649355 0.428615 -1.054685 -0.044980 0.023970 0.010254 0.051989 0.009938 0.015287 0.027764 -0.005735 -0.027263 -0.031225 -0.005416 0.036641 10.446098 10.108870 -1.642299 -1.343966 9.751461 -5.430075 11.477962 -0.000017 76 C 2.359819 3.026848 21.148347 -0.208009 36.450502 0.44356006E+03 0.10476746E+05 9.545556 6.999340 0.201860 2.044470 0.999187 29.561350 85.082417 0.626093 0.414184 -1.066017 0.017493 -0.012224 0.008672 0.023035 0.013611 -0.004831 0.025833 0.000958 0.042378 -0.032385 0.000725 0.031660 12.225447 10.683913 -2.091587 -0.459403 12.122693 -7.634080 13.869734 0.000012 77 C 1.386414 3.927382 20.752892 0.258638 36.304802 0.37679548E+03 0.85546595E+04 9.870554 6.659391 -0.246614 1.935993 0.998241 25.386343 71.924032 0.611244 0.441362 -1.047922 0.007790 0.035834 -0.062582 0.072535 0.009382 -0.008114 -0.030013 -0.028885 0.081743 -0.030865 -0.017817 0.048682 13.938776 10.668413 -1.081129 -1.760292 12.713390 -9.530777 18.434527 -0.000014 78 C 0.263747 4.132305 21.528874 -0.202357 36.234074 0.43963382E+03 0.10378105E+05 9.577514 7.033720 0.022948 1.989884 0.998704 29.576589 85.563115 0.614849 0.421998 -1.059294 -0.021994 0.001430 0.011265 0.024752 0.008477 0.013121 0.014736 -0.040200 -0.037994 -0.026736 -0.007830 0.034566 11.977847 10.885892 -0.872623 -2.621693 10.171821 -6.558594 14.875827 0.000011 79 C 0.122430 3.359613 22.641865 0.113053 28.059346 0.31254822E+03 0.67768500E+04 8.105821 5.933130 0.257447 2.110875 0.999642 25.275135 70.143919 0.668826 0.422359 -1.058757 0.040927 -0.028315 -0.007725 0.050363 0.007207 0.006553 0.034521 -0.003035 -0.044702 -0.039522 0.002912 0.036610 10.120014 9.057583 -1.212715 -1.600639 9.121219 -5.440474 12.181240 -0.000017 80 C 2.558810 5.598728 19.428891 0.458202 28.585765 0.29872542E+03 0.64235564E+04 8.534843 6.064653 -0.007692 2.043020 0.999536 23.292237 65.007368 0.616924 0.461712 -1.032334 -0.002781 -0.025110 0.043350 0.050174 -0.040440 -0.042087 0.031761 -0.025068 -0.128206 -0.067149 -0.017027 0.084176 11.005081 9.153596 2.843377 0.171697 10.298404 -6.185609 13.563243 0.000003 81 C 2.636999 6.371420 18.173708 -0.084040 41.471115 0.47075692E+03 0.11228276E+05 10.353640 7.212552 -0.065757 1.968162 0.999388 28.465921 80.968253 0.619694 0.414393 -1.071342 0.006307 0.019161 -0.030420 0.036500 -0.004239 -0.003251 -0.001419 -0.005880 0.010990 -0.008059 0.003288 0.004771 13.570040 11.425211 3.920751 0.401465 12.763023 -7.463519 16.521887 0.000003 82 C 1.730264 6.140177 17.123211 0.027546 38.381970 0.44078123E+03 0.10372275E+05 9.911822 7.048691 -0.068353 1.974933 0.999148 27.584903 78.686960 0.615786 0.422693 -1.062911 -0.000084 0.001366 -0.009463 0.009561 0.006001 0.005779 0.019529 0.009101 -0.039658 -0.026603 0.004831 0.021773 12.706998 11.623748 3.483118 1.352539 11.113547 -6.159254 15.383700 0.000001 83 C 0.721667 5.136241 17.250981 -0.089872 41.388832 0.47045194E+03 0.11221934E+05 10.338154 7.211645 -0.082017 1.962098 0.999334 28.535726 81.235195 0.619397 0.414557 -1.070973 0.001091 0.011773 -0.030042 0.032285 -0.002753 -0.004276 -0.004498 -0.010674 -0.016426 -0.010074 0.000460 0.009614 13.470490 10.899812 2.824887 1.556233 11.552698 -7.208607 17.958958 0.000002 84 C 0.592054 4.376709 18.499838 0.461091 27.820134 0.29283104E+03 0.62718209E+04 8.389831 6.015401 -0.012616 2.044284 0.999537 23.216100 64.879053 0.617144 0.463386 -1.030363 -0.001339 -0.026447 0.039291 0.047382 -0.063021 -0.012878 0.041919 -0.003712 -0.032750 -0.066571 -0.018325 0.084896 10.686496 8.633097 2.148653 0.894031 9.282865 -5.755595 14.143524 0.000003 85 C 3.610509 7.341516 18.075287 -0.069520 31.782454 0.40737650E+03 0.94365218E+04 8.761170 6.770900 0.030773 1.990756 0.999634 28.601147 82.001442 0.626559 0.422015 -1.059130 -0.004799 0.010083 -0.021503 0.024230 -0.005743 0.000466 0.027556 0.005382 -0.037099 -0.033459 0.008081 0.025378 10.247149 9.040363 3.170638 -0.165976 10.143094 -4.632619 11.557991 -0.000009 86 C 3.715815 8.084127 16.898538 -0.106457 32.242875 0.43273884E+03 0.10181381E+05 8.860084 6.990424 0.065994 1.999673 0.999605 29.144789 84.344876 0.614770 0.423460 -1.057720 -0.007264 -0.015787 0.018996 0.025745 -0.000554 -0.004685 0.020933 -0.002318 -0.049142 -0.028498 0.006906 0.021592 10.310937 8.711169 2.239971 0.792017 9.388538 -4.334042 12.833105 -0.000006 87 C 2.868717 7.871684 15.831342 -0.033444 39.966290 0.48101494E+03 0.11548660E+05 10.212442 7.358793 -0.182089 1.940807 0.998789 28.136298 80.606666 0.604292 0.422169 -1.065107 -0.015355 -0.015515 0.030317 0.037358 -0.028856 -0.003566 0.022928 -0.036636 -0.063400 -0.033532 -0.017850 0.051382 13.013479 12.859390 4.664388 -1.086528 10.658926 -5.452316 15.522122 -0.000000 88 C 1.811092 6.914749 15.933052 0.035360 39.847251 0.44555451E+03 0.10530597E+05 10.255693 7.153488 -0.202183 1.940464 0.998858 27.577945 79.274612 0.601711 0.430691 -1.056160 0.001749 0.001741 -0.004572 0.005196 0.002988 0.002664 0.016833 -0.006520 -0.015486 -0.017380 -0.001481 0.018861 13.328481 14.206487 3.758523 1.963480 10.788722 -5.539310 14.990234 0.000004 89 C 0.833002 6.692905 14.928096 -0.032481 39.537768 0.46960085E+03 0.11206383E+05 10.130574 7.266334 -0.199426 1.937081 0.998677 28.009545 79.982878 0.608746 0.421632 -1.065518 0.017174 -0.023989 0.026130 0.039410 -0.021812 -0.029555 0.037344 -0.001143 0.006515 -0.037784 -0.022059 0.059843 12.890945 12.061289 1.158174 4.091586 11.241575 -5.992058 15.369972 -0.000000 90 C -0.084332 5.677689 15.066492 -0.100212 32.131321 0.41911937E+03 0.97866056E+04 8.842678 6.883959 0.014129 1.985551 0.999416 29.001801 83.730896 0.618645 0.424004 -1.056929 0.003283 -0.012001 0.020646 0.024105 -0.003827 0.003268 0.021665 0.003342 -0.032039 -0.027030 0.007595 0.019435 10.316124 8.333649 1.965763 1.038866 9.769087 -4.853249 12.845637 -0.000007 91 C -0.137722 4.904997 16.225278 -0.063154 31.332445 0.39752978E+03 0.91605904E+04 8.689046 6.701133 -0.013277 1.979396 0.999600 28.465923 81.643295 0.627472 0.423602 -1.057176 0.004838 0.016437 -0.018845 0.025470 -0.007871 -0.003522 0.023152 0.002661 -0.075873 -0.036502 0.008631 0.027871 10.045707 8.278097 1.371393 1.956584 8.754192 -4.404111 13.104831 -0.000009 92 C 3.265753 8.557895 14.552376 0.599290 21.415327 0.25718481E+03 0.54088996E+04 7.375102 5.859900 -0.276983 1.960770 0.999236 23.273307 67.515536 0.581669 0.500687 -0.996333 0.005205 0.029152 -0.051668 0.059553 -0.046746 0.050792 -0.004350 0.099667 -0.127027 -0.067853 -0.037900 0.105753 8.855287 6.631279 2.030505 -2.149919 8.756263 -1.979573 11.178319 0.000008 93 C 0.538658 7.653601 13.798912 0.605653 22.001402 0.26028014E+03 0.54817665E+04 7.431215 5.831406 -0.303755 1.951996 0.999053 23.155742 66.877669 0.593594 0.489933 -1.003332 0.002182 0.041023 -0.045658 0.061419 0.026783 -0.059718 0.001686 0.119824 -0.091751 -0.066117 -0.039734 0.105851 9.003568 6.279367 -0.637216 2.566397 8.819365 -2.268172 11.911973 0.000007 94 C 2.596996 7.095232 9.649548 0.116498 28.877341 0.33143025E+03 0.72937129E+04 8.335865 6.154802 0.238632 2.107698 0.999506 25.380415 71.001778 0.649355 0.428615 -1.054685 0.044980 -0.023970 0.010254 0.051989 0.009938 -0.015287 -0.027764 -0.005735 -0.027263 -0.031225 -0.005416 0.036641 10.446099 10.108871 -1.642299 1.343966 9.751462 5.430076 11.477964 -0.000018 95 C 2.376417 6.373300 8.497847 -0.208009 36.450495 0.44355997E+03 0.10476743E+05 9.545555 6.999340 0.201861 2.044470 0.999187 29.561346 85.082400 0.626093 0.414184 -1.066017 -0.017493 0.012224 0.008672 0.023035 0.013611 0.004831 -0.025834 0.000957 0.042378 -0.032385 0.000725 0.031661 12.225445 10.683912 -2.091587 0.459402 12.122691 7.634078 13.869732 0.000013 96 C 3.349822 5.472766 8.102392 0.258638 36.304809 0.37679556E+03 0.85546619E+04 9.870556 6.659392 -0.246614 1.935993 0.998241 25.386347 71.924050 0.611244 0.441362 -1.047922 -0.007790 -0.035834 -0.062582 0.072535 0.009382 0.008114 0.030013 -0.028885 0.081743 -0.030865 -0.017818 0.048682 13.938779 10.668415 -1.081129 1.760293 12.713391 9.530778 18.434530 -0.000014 97 C 4.472489 5.267843 8.878374 -0.202357 36.234101 0.43963418E+03 0.10378117E+05 9.577521 7.033724 0.022945 1.989883 0.998704 29.576602 85.563181 0.614849 0.421998 -1.059294 0.021994 -0.001430 0.011265 0.024752 0.008477 -0.013120 -0.014736 -0.040200 -0.037994 -0.026736 -0.007830 0.034566 11.977856 10.885899 -0.872624 2.621694 10.171829 6.558600 14.875839 0.000012 98 C 4.613806 6.040535 9.991365 0.113054 28.059353 0.31254827E+03 0.67768517E+04 8.105823 5.933131 0.257444 2.110875 0.999642 25.275139 70.143942 0.668826 0.422359 -1.058757 -0.040927 0.028316 -0.007725 0.050363 0.007207 -0.006553 -0.034521 -0.003035 -0.044702 -0.039522 0.002912 0.036610 10.120018 9.057586 -1.212716 1.600639 9.121223 5.440477 12.181245 -0.000017 99 C 2.177426 3.801420 6.778391 0.458203 28.585760 0.29872537E+03 0.64235552E+04 8.534842 6.064653 -0.007693 2.043020 0.999536 23.292235 65.007363 0.616924 0.461712 -1.032334 0.002781 0.025110 0.043350 0.050174 -0.040440 0.042087 -0.031761 -0.025068 -0.128205 -0.067149 -0.017027 0.084176 11.005080 9.153596 2.843377 -0.171698 10.298402 6.185607 13.563241 0.000003 100 C 2.099237 3.028728 5.523208 -0.084039 41.471091 0.47075664E+03 0.11228267E+05 10.353636 7.212549 -0.065757 1.968162 0.999388 28.465911 80.968209 0.619694 0.414393 -1.071342 -0.006307 -0.019161 -0.030420 0.036500 -0.004239 0.003251 0.001419 -0.005880 0.010990 -0.008059 0.003288 0.004771 13.570033 11.425206 3.920748 -0.401466 12.763016 7.463513 16.521879 0.000004 101 C 3.005972 3.259971 4.472711 0.027546 38.381964 0.44078116E+03 0.10372273E+05 9.911821 7.048690 -0.068353 1.974933 0.999148 27.584899 78.686941 0.615786 0.422693 -1.062911 0.000084 -0.001366 -0.009463 0.009561 0.006001 -0.005779 -0.019529 0.009101 -0.039658 -0.026603 0.004831 0.021772 12.706996 11.623747 3.483117 -1.352540 11.113544 6.159252 15.383698 -0.000000 102 C 4.014569 4.263907 4.600481 -0.089871 41.388813 0.47045168E+03 0.11221926E+05 10.338150 7.211643 -0.082016 1.962098 0.999334 28.535717 81.235155 0.619397 0.414557 -1.070973 -0.001091 -0.011773 -0.030042 0.032285 -0.002753 0.004276 0.004498 -0.010674 -0.016426 -0.010075 0.000460 0.009614 13.470484 10.899809 2.824885 -1.556234 11.552692 7.208603 17.958953 0.000004 103 C 4.144182 5.023439 5.849338 0.461091 27.820132 0.29283101E+03 0.62718201E+04 8.389831 6.015401 -0.012615 2.044284 0.999537 23.216099 64.879049 0.617144 0.463386 -1.030363 0.001339 0.026447 0.039291 0.047382 -0.063021 0.012878 -0.041919 -0.003712 -0.032749 -0.066571 -0.018325 0.084896 10.686495 8.633097 2.148652 -0.894032 9.282864 5.755595 14.143525 0.000003 104 C 1.125727 2.058632 5.424787 -0.069520 31.782445 0.40737637E+03 0.94365176E+04 8.761166 6.770898 0.030775 1.990757 0.999634 28.601143 82.001412 0.626559 0.422015 -1.059130 0.004799 -0.010084 -0.021503 0.024230 -0.005743 -0.000466 -0.027556 0.005381 -0.037098 -0.033459 0.008081 0.025378 10.247145 9.040359 3.170637 0.165975 10.143090 4.632616 11.557987 -0.000011 105 C 1.020421 1.316021 4.248038 -0.106457 32.242864 0.43273867E+03 0.10181376E+05 8.860082 6.990423 0.065994 1.999674 0.999605 29.144782 84.344846 0.614770 0.423460 -1.057720 0.007264 0.015787 0.018996 0.025745 -0.000553 0.004685 -0.020933 -0.002318 -0.049142 -0.028498 0.006906 0.021592 10.310934 8.711167 2.239970 -0.792017 9.388535 4.334040 12.833101 -0.000005 106 C 1.867519 1.528464 3.180842 -0.033444 39.966290 0.48101496E+03 0.11548660E+05 10.212440 7.358793 -0.182089 1.940807 0.998789 28.136298 80.606658 0.604293 0.422168 -1.065108 0.015355 0.015515 0.030317 0.037358 -0.028856 0.003566 -0.022928 -0.036636 -0.063400 -0.033532 -0.017850 0.051382 13.013477 12.859389 4.664388 1.086528 10.658924 5.452314 15.522119 -0.000002 107 C 2.925144 2.485399 3.282552 0.035360 39.847239 0.44555437E+03 0.10530593E+05 10.255690 7.153487 -0.202182 1.940464 0.998858 27.577940 79.274590 0.601711 0.430691 -1.056160 -0.001749 -0.001742 -0.004572 0.005196 0.002987 -0.002664 -0.016833 -0.006520 -0.015486 -0.017380 -0.001481 0.018861 13.328477 14.206485 3.758522 -1.963481 10.788718 5.539307 14.990228 0.000005 108 C 3.903234 2.707243 2.277596 -0.032482 39.537776 0.46960097E+03 0.11206387E+05 10.130575 7.266335 -0.199425 1.937081 0.998677 28.009550 79.982895 0.608746 0.421632 -1.065518 -0.017174 0.023989 0.026130 0.039410 -0.021812 0.029555 -0.037344 -0.001143 0.006515 -0.037784 -0.022059 0.059843 12.890947 12.061292 1.158176 -4.091587 11.241576 5.992058 15.369973 -0.000002 109 C 4.820568 3.722459 2.415992 -0.100212 32.131354 0.41911980E+03 0.97866190E+04 8.842687 6.883965 0.014126 1.985550 0.999416 29.001810 83.730957 0.618645 0.424004 -1.056929 -0.003283 0.012001 0.020646 0.024105 -0.003827 -0.003268 -0.021665 0.003343 -0.032040 -0.027030 0.007596 0.019435 10.316136 8.333656 1.965764 -1.038868 9.769097 4.853256 12.845656 -0.000004 110 C 4.873958 4.495151 3.574778 -0.063154 31.332456 0.39752986E+03 0.91605933E+04 8.689049 6.701134 -0.013277 1.979396 0.999600 28.465930 81.643334 0.627472 0.423602 -1.057176 -0.004838 -0.016437 -0.018845 0.025470 -0.007871 0.003522 -0.023151 0.002662 -0.075873 -0.036502 0.008631 0.027871 10.045712 8.278100 1.371395 -1.956584 8.754197 4.404114 13.104838 -0.000011 111 C 1.470483 0.842253 1.901876 0.599290 21.415321 0.25718473E+03 0.54088977E+04 7.375101 5.859899 -0.276984 1.960769 0.999236 23.273303 67.515524 0.581669 0.500687 -0.996333 -0.005205 -0.029152 -0.051668 0.059553 -0.046747 -0.050792 0.004350 0.099667 -0.127028 -0.067853 -0.037900 0.105753 8.855285 6.631278 2.030504 2.149918 8.756262 1.979572 11.178317 0.000007 112 C 4.197578 1.746547 1.148412 0.605654 22.001397 0.26028009E+03 0.54817651E+04 7.431214 5.831405 -0.303755 1.951996 0.999053 23.155739 66.877658 0.593595 0.489933 -1.003332 -0.002182 -0.041023 -0.045658 0.061419 0.026783 0.059718 -0.001686 0.119824 -0.091750 -0.066117 -0.039734 0.105851 9.003567 6.279365 -0.637216 -2.566396 8.819365 2.268172 11.911970 0.000008 113 N 2.807988 16.345917 2.264946 -0.208908 35.187655 0.45709840E+03 0.10652831E+05 8.913803 6.854474 0.203934 2.116359 0.998475 26.371018 70.414804 0.681838 0.385452 -1.108289 -0.020452 -0.075928 0.118257 0.142014 -0.023008 0.005844 0.039031 0.049784 -0.153896 -0.074291 0.013890 0.060402 10.999667 11.346759 -1.481379 -2.121038 9.911219 -4.926038 11.741022 0.000008 114 N 2.314957 14.154743 5.794688 -0.238467 43.295516 0.45745029E+03 0.10691150E+05 10.287280 6.847983 -0.030737 2.043031 0.998838 26.356131 71.082130 0.681731 0.384426 -1.106116 0.006094 0.026778 -0.043685 0.051600 0.034499 0.014584 -0.030160 0.006526 0.075237 -0.059548 0.018136 0.041412 14.376555 11.125504 3.465941 0.277885 12.910814 -8.848634 19.093347 -0.000001 115 N 0.127920 11.854527 14.915446 -0.208908 35.187635 0.45709808E+03 0.10652822E+05 8.913799 6.854471 0.203934 2.116359 0.998475 26.371009 70.414769 0.681838 0.385452 -1.108289 0.020452 0.075928 0.118257 0.142014 -0.023008 -0.005844 -0.039031 0.049784 -0.153896 -0.074291 0.013890 0.060402 10.999662 11.346756 -1.481379 2.121036 9.911215 4.926035 11.741015 0.000009 116 N 0.620951 14.045701 18.445188 -0.238467 43.295541 0.45745055E+03 0.10691158E+05 10.287285 6.847985 -0.030738 2.043030 0.998838 26.356140 71.082167 0.681731 0.384426 -1.106116 -0.006094 -0.026778 -0.043685 0.051600 0.034499 -0.014584 0.030160 0.006526 0.075237 -0.059548 0.018136 0.041412 14.376562 11.125510 3.465944 -0.277883 12.910821 8.848639 19.093354 -0.000000 117 N 1.028084 2.454379 23.036054 -0.208908 35.187650 0.45709832E+03 0.10652829E+05 8.913802 6.854473 0.203934 2.116359 0.998475 26.371016 70.414794 0.681838 0.385452 -1.108289 0.020452 0.075927 -0.118257 0.142014 -0.023008 0.005844 0.039031 0.049784 -0.153897 -0.074291 0.013889 0.060402 10.999665 11.346759 -1.481379 -2.121038 9.911218 -4.926037 11.741019 0.000006 118 N 1.521115 4.645553 19.506312 -0.238467 43.295541 0.45745056E+03 0.10691159E+05 10.287286 6.847986 -0.030738 2.043030 0.998838 26.356139 71.082169 0.681730 0.384426 -1.106116 -0.006094 -0.026778 0.043685 0.051600 0.034499 0.014584 -0.030160 0.006526 0.075237 -0.059548 0.018136 0.041412 14.376563 11.125511 3.465945 0.277884 12.910822 -8.848640 19.093355 -0.000001 119 N 3.708152 6.945769 10.385554 -0.208908 35.187632 0.45709804E+03 0.10652820E+05 8.913799 6.854471 0.203935 2.116359 0.998475 26.371007 70.414764 0.681838 0.385452 -1.108289 -0.020452 -0.075928 -0.118257 0.142014 -0.023008 -0.005844 -0.039031 0.049784 -0.153896 -0.074291 0.013890 0.060401 10.999662 11.346756 -1.481379 2.121036 9.911215 4.926035 11.741015 0.000008 120 N 3.215121 4.754595 6.855812 -0.238467 43.295540 0.45745055E+03 0.10691158E+05 10.287285 6.847985 -0.030738 2.043030 0.998838 26.356139 71.082165 0.681731 0.384426 -1.106116 0.006094 0.026778 0.043685 0.051600 0.034499 -0.014584 0.030160 0.006526 0.075237 -0.059548 0.018136 0.041412 14.376561 11.125511 3.465945 -0.277884 12.910819 8.848637 19.093353 -0.000001 121 O 0.587892 10.941772 11.799121 -0.536417 34.803500 0.57657206E+03 0.14158930E+05 8.610989 7.538800 -0.011259 2.053105 0.994855 27.852420 74.925377 0.674757 0.369643 -1.126391 0.018205 -0.021401 0.004746 0.028495 -0.047847 0.022398 0.041594 0.063494 0.073450 -0.089280 0.044097 0.045183 10.036946 9.138171 0.060800 -2.898908 6.190035 0.755331 14.782632 -0.000001 122 O 0.138327 9.067759 10.647673 -0.555115 38.507447 0.61897802E+03 0.15438362E+05 9.155008 7.780544 0.052860 2.068343 0.995350 28.083584 75.590900 0.669583 0.366755 -1.131090 0.020922 0.005937 0.018143 0.028323 -0.005926 0.029076 -0.020694 0.000302 -0.243523 -0.090491 0.034794 0.055697 10.640541 9.993361 3.386729 -2.185268 13.704051 -1.759864 8.224211 -0.000001 123 O 3.227667 9.920916 11.206572 -0.560779 36.886270 0.64130411E+03 0.16150852E+05 8.900593 7.950140 -0.091470 2.021219 0.994021 28.339074 76.855607 0.658048 0.369587 -1.127986 -0.024084 0.006531 0.025119 0.035407 0.013501 -0.056944 0.015513 -0.021437 -0.202638 -0.097781 0.043278 0.054503 9.936442 9.185200 -1.784618 0.848364 13.567356 -0.839096 7.056770 -0.000001 124 O 3.705416 11.624223 12.578392 -0.543391 35.993869 0.53618199E+03 0.12913476E+05 8.757967 7.213753 0.137543 2.100988 0.996126 27.556652 73.103544 0.698769 0.363950 -1.132231 -0.019506 -0.020926 0.000997 0.028625 0.025068 -0.002439 0.016271 0.128589 0.109469 -0.089401 0.038607 0.050794 10.601217 8.431747 -0.346123 3.856699 6.523767 0.240093 16.848138 -0.000001 125 O 0.527897 13.051541 4.929394 -0.452175 24.690873 0.35494873E+03 0.76875703E+04 6.603552 5.739233 0.772534 2.326118 0.998555 25.350253 63.143140 0.812661 0.347995 -1.148479 0.023032 0.010776 0.030755 0.039906 -0.075955 0.032612 0.054432 0.036750 -0.022510 -0.112315 0.029427 0.082888 7.073787 7.748756 -0.149844 2.843263 5.177373 -1.412444 8.295231 -0.000001 126 O 4.103695 15.263960 6.625826 -0.459065 24.946821 0.36375623E+03 0.79260984E+04 6.635958 5.806425 0.822981 2.334792 0.999059 25.593471 63.924794 0.808758 0.347567 -1.148927 -0.030750 -0.031483 0.004537 0.044242 -0.013457 -0.064207 0.039438 -0.003378 -0.227822 -0.111388 0.026001 0.085387 7.272917 8.114630 2.953869 -1.196950 7.629849 -2.234259 6.074271 -0.000001 127 O 2.348016 17.258672 24.449621 -0.536418 34.803509 0.57657223E+03 0.14158935E+05 8.610991 7.538802 -0.011260 2.053105 0.994855 27.852424 74.925393 0.674756 0.369643 -1.126391 -0.018206 0.021401 0.004746 0.028495 -0.047847 -0.022398 -0.041594 0.063495 0.073450 -0.089280 0.044097 0.045183 10.036949 9.138173 0.060800 2.898909 6.190036 -0.755330 14.782637 -0.000001 128 O 4.597909 0.332389 23.298173 -0.555116 38.507453 0.61897813E+03 0.15438365E+05 9.155009 7.780545 0.052861 2.068344 0.995350 28.083587 75.590907 0.669583 0.366755 -1.131090 -0.020923 -0.005937 0.018143 0.028323 -0.005926 -0.029076 0.020694 0.000302 -0.243524 -0.090491 0.034794 0.055697 10.640542 9.993362 3.386729 2.185268 13.704052 1.759865 8.224212 -0.000001 129 O -0.291759 18.279528 23.857072 -0.560779 36.886281 0.64130435E+03 0.16150860E+05 8.900595 7.950142 -0.091470 2.021219 0.994021 28.339079 76.855625 0.658048 0.369587 -1.127986 0.024085 -0.006531 0.025119 0.035407 0.013502 0.056944 -0.015512 -0.021437 -0.202638 -0.097781 0.043278 0.054503 9.936444 9.185202 -1.784618 -0.848365 13.567358 0.839096 7.056772 -0.000002 130 O -0.769508 16.576221 25.228892 -0.543391 35.993866 0.53618197E+03 0.12913475E+05 8.757966 7.213752 0.137543 2.100988 0.996126 27.556655 73.103547 0.698769 0.363950 -1.132231 0.019506 0.020926 0.000997 0.028625 0.025068 0.002439 -0.016271 0.128589 0.109469 -0.089401 0.038607 0.050794 10.601215 8.431746 -0.346123 -3.856698 6.523766 -0.240093 16.848134 -0.000001 131 O 2.408011 15.148903 17.579894 -0.452174 24.690913 0.35494944E+03 0.76875898E+04 6.603561 5.739240 0.772532 2.326117 0.998555 25.350266 63.143200 0.812660 0.347995 -1.148478 -0.023032 -0.010777 0.030755 0.039906 -0.075956 -0.032612 -0.054432 0.036750 -0.022509 -0.112315 0.029427 0.082888 7.073796 7.748767 -0.149844 -2.843268 5.177380 1.412447 8.295242 -0.000001 132 O -1.167787 12.936484 19.276326 -0.459066 24.946824 0.36375630E+03 0.79261000E+04 6.635959 5.806425 0.822980 2.334792 0.999059 25.593472 63.924798 0.808758 0.347567 -1.148927 0.030750 0.031483 0.004537 0.044242 -0.013457 0.064207 -0.039439 -0.003378 -0.227822 -0.111388 0.026001 0.085387 7.272917 8.114631 2.953870 1.196950 7.629849 2.234259 6.074271 -0.000001 133 O 3.248180 7.858524 13.501879 -0.536417 34.803511 0.57657226E+03 0.14158936E+05 8.610991 7.538801 -0.011259 2.053105 0.994855 27.852426 74.925398 0.674757 0.369643 -1.126391 -0.018205 0.021401 -0.004746 0.028495 -0.047847 0.022398 0.041594 0.063494 0.073450 -0.089280 0.044097 0.045183 10.036949 9.138172 0.060801 -2.898910 6.190035 0.755331 14.782638 -0.000002 134 O 3.697745 9.732537 14.653327 -0.555115 38.507429 0.61897766E+03 0.15438350E+05 9.155005 7.780542 0.052860 2.068343 0.995350 28.083576 75.590871 0.669583 0.366755 -1.131090 -0.020923 -0.005937 -0.018143 0.028323 -0.005926 0.029076 -0.020694 0.000302 -0.243523 -0.090491 0.034794 0.055697 10.640537 9.993357 3.386728 -2.185267 13.704047 -1.759864 8.224209 -0.000001 135 O 0.608405 8.879380 14.094428 -0.560779 36.886265 0.64130401E+03 0.16150849E+05 8.900592 7.950140 -0.091470 2.021220 0.994021 28.339072 76.855601 0.658048 0.369587 -1.127986 0.024084 -0.006531 -0.025119 0.035407 0.013501 -0.056944 0.015513 -0.021437 -0.202638 -0.097781 0.043278 0.054503 9.936441 9.185200 -1.784618 0.848365 13.567354 -0.839096 7.056770 -0.000001 136 O 0.130656 7.176073 12.722608 -0.543391 35.993871 0.53618202E+03 0.12913476E+05 8.757967 7.213752 0.137542 2.100988 0.996126 27.556656 73.103553 0.698769 0.363950 -1.132231 0.019506 0.020926 -0.000997 0.028625 0.025068 -0.002439 0.016271 0.128589 0.109468 -0.089401 0.038607 0.050794 10.601217 8.431747 -0.346123 3.856699 6.523766 0.240094 16.848137 -0.000001 137 O 3.308175 5.748755 20.371606 -0.452175 24.690939 0.35494990E+03 0.76876025E+04 6.603567 5.739245 0.772531 2.326117 0.998555 25.350272 63.143234 0.812659 0.347996 -1.148478 -0.023032 -0.010777 -0.030755 0.039906 -0.075956 0.032612 0.054432 0.036750 -0.022510 -0.112315 0.029428 0.082888 7.073803 7.748774 -0.149844 2.843271 5.177385 -1.412450 8.295251 -0.000001 138 O -0.267623 3.536336 18.675174 -0.459066 24.946820 0.36375623E+03 0.79260982E+04 6.635958 5.806424 0.822982 2.334792 0.999059 25.593473 63.924797 0.808758 0.347567 -1.148927 0.030750 0.031483 -0.004537 0.044242 -0.013457 -0.064207 0.039438 -0.003378 -0.227822 -0.111388 0.026001 0.085387 7.272916 8.114631 2.953870 -1.196950 7.629848 -2.234258 6.074269 -0.000001 139 O 1.488056 1.541624 0.851379 -0.536417 34.803505 0.57657215E+03 0.14158933E+05 8.610990 7.538801 -0.011258 2.053106 0.994855 27.852423 74.925386 0.674757 0.369643 -1.126391 0.018206 -0.021401 -0.004746 0.028495 -0.047847 -0.022398 -0.041594 0.063495 0.073451 -0.089280 0.044097 0.045183 10.036947 9.138171 0.060800 2.898909 6.190035 -0.755330 14.782635 -0.000001 140 O -0.761837 18.467907 2.002827 -0.555116 38.507432 0.61897773E+03 0.15438353E+05 9.155006 7.780543 0.052860 2.068343 0.995350 28.083577 75.590877 0.669583 0.366755 -1.131090 0.020923 0.005937 -0.018143 0.028323 -0.005926 -0.029076 0.020694 0.000302 -0.243524 -0.090491 0.034794 0.055697 10.640538 9.993358 3.386728 2.185267 13.704048 1.759865 8.224210 -0.000001 141 O 4.127831 0.520768 1.443928 -0.560779 36.886262 0.64130394E+03 0.16150847E+05 8.900592 7.950139 -0.091470 2.021220 0.994021 28.339071 76.855594 0.658048 0.369587 -1.127986 -0.024084 0.006531 -0.025119 0.035407 0.013502 0.056944 -0.015513 -0.021437 -0.202638 -0.097781 0.043278 0.054503 9.936440 9.185198 -1.784617 -0.848364 13.567353 0.839096 7.056769 -0.000002 142 O 4.605580 2.224075 0.072108 -0.543391 35.993876 0.53618213E+03 0.12913480E+05 8.757968 7.213753 0.137543 2.100988 0.996126 27.556658 73.103560 0.698769 0.363950 -1.132231 -0.019506 -0.020926 -0.000997 0.028625 0.025068 0.002439 -0.016271 0.128589 0.109469 -0.089401 0.038607 0.050794 10.601218 8.431748 -0.346123 -3.856699 6.523767 -0.240092 16.848139 -0.000001 143 O 1.428061 3.651393 7.721106 -0.452175 24.690951 0.35495011E+03 0.76876086E+04 6.603570 5.739247 0.772530 2.326116 0.998555 25.350274 63.143249 0.812659 0.347996 -1.148478 0.023032 0.010777 -0.030755 0.039906 -0.075956 -0.032612 -0.054432 0.036750 -0.022510 -0.112315 0.029427 0.082888 7.073807 7.748779 -0.149845 -2.843273 5.177388 1.412451 8.295255 -0.000000 144 O 5.003859 5.863812 6.024674 -0.459066 24.946832 0.36375644E+03 0.79261041E+04 6.635960 5.806426 0.822980 2.334791 0.999059 25.593477 63.924814 0.808758 0.347567 -1.148927 -0.030750 -0.031483 -0.004537 0.044242 -0.013457 0.064207 -0.039438 -0.003378 -0.227822 -0.111388 0.026001 0.085387 7.272919 8.114633 2.953870 1.196950 7.629850 2.234259 6.074272 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000001 The total net atomic charge of the unit cell is -0.000003 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= 216568 The rms potential error without charges in kcal/mol is= 1.66289 The rms potential error with partial charges in kcal/mol is= 0.27859 The RRMSE value at monopole order= 0.16754 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.28299 The RRMSE value at monopole order with cloud penetration is= 0.17018 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.17685 The RRMSE value at dipole order= 0.10635 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.16907 The RRMSE value at dipole order with cloud penetration= 0.10167 ****************************************************** 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.