110 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.409000 0.000000 0.000000 }, { 2.090711 13.324979 0.000000 }, { 1.045348 6.662487 12.416967 }] Zn 5.502656 9.446877 2.264855 0.739173 Zn 10.752507 16.109365 10.152112 0.739312 H 9.515273 7.929694 3.211028 0.103436 H 2.950634 6.891678 4.142300 0.101644 H 9.193059 5.913624 7.412929 0.118763 H 7.326226 6.926323 6.469240 0.110666 H 4.063564 5.677772 5.860808 0.105812 H 2.592393 4.967551 8.090896 0.120884 H 5.973735 17.493030 9.988208 0.132091 H 7.906485 16.589597 10.894647 0.091499 H 9.728886 16.880082 7.420379 0.099889 H 5.773743 4.465199 6.436956 0.128262 H 8.179368 19.004083 11.455894 0.107181 H 7.094130 7.660528 10.681075 0.117827 H 6.038051 2.462456 2.021482 0.108442 H 7.117771 13.867305 2.783884 0.115077 H 8.137949 9.784530 11.051101 0.106519 H 6.945360 4.188041 1.169678 0.111149 H 9.382402 11.332893 10.303599 0.129326 H 10.358439 13.319647 9.516364 0.094855 H 8.488892 8.489344 0.506612 0.105435 H 7.612467 6.542564 1.380767 0.123776 H 6.356124 14.592183 9.205939 0.103498 H 8.200487 13.554167 8.274667 0.101584 H 6.033916 12.576114 5.004038 0.117629 H 4.167081 13.588812 5.947727 0.110158 H 9.313419 12.340262 6.556159 0.106986 H 7.842250 11.630041 4.326071 0.120783 H 9.132884 10.830542 2.428759 0.131578 H 2.656635 9.927109 1.522320 0.091219 H 4.479032 10.217593 4.996588 0.100303 H 2.614599 11.127689 5.980011 0.128830 H 2.929519 12.341595 0.961073 0.108416 H 1.844280 0.998041 1.735892 0.117547 H 2.878902 9.124944 10.395485 0.109137 H 1.867911 7.204814 9.633083 0.114816 H 2.888100 3.122042 1.365866 0.105899 H 3.786209 10.850528 11.247289 0.110628 H 4.132552 4.670405 2.113368 0.129482 H 5.108587 6.657159 2.900603 0.095165 H 5.329740 15.151831 11.910355 0.106185 H 4.453317 13.205052 11.036200 0.124246 C 7.016109 8.181536 4.152234 0.562650 C 8.230086 7.536607 4.745765 -0.030786 C 9.444574 7.516620 4.065315 -0.114142 C 2.132220 6.901006 4.624079 -0.146467 C 2.079346 6.296051 5.865775 0.123150 C 9.259140 6.318704 6.556159 -0.143150 C 8.150099 6.924990 5.997395 -0.110617 C 3.282814 5.648457 6.402188 -0.118226 C 3.381524 5.028846 7.566900 -0.150743 C 4.600301 4.425224 8.118213 0.175648 C 6.739265 17.377103 9.439378 -0.181047 C 7.896814 16.833444 9.975791 0.079908 C 8.950943 17.008002 7.949342 0.103816 C 5.756291 4.225349 7.358295 -0.189705 C 6.357622 11.654026 1.522320 0.554151 C 7.007599 12.913237 0.980940 -0.021524 C 8.374688 19.707642 12.064325 -0.089868 C 6.902069 7.561923 11.604897 -0.141210 C 6.186949 1.910802 0.064568 0.120090 C 5.843990 1.761562 1.410567 -0.145892 C 7.327081 13.952585 1.862545 -0.103821 C 7.903760 9.781865 11.972440 -0.110940 C 7.164831 4.193371 0.245856 -0.166450 C 8.862720 12.067099 12.136344 0.174856 C 9.403596 12.105741 10.854913 -0.195193 C 9.982570 13.303657 10.388035 0.072903 C 9.515996 14.370987 12.382199 0.094756 C 7.922332 6.550560 0.481778 -0.184329 C 3.856962 14.844025 8.264733 0.561995 C 5.070940 14.199096 7.671202 -0.029761 C 6.285427 14.179108 8.351652 -0.114415 C 7.382073 13.563495 7.792888 -0.146026 C 7.329201 12.958541 6.551192 0.122041 C 6.099996 12.981193 5.860808 -0.140582 C 4.990954 13.587480 6.419572 -0.110990 C 8.532669 12.310947 6.014779 -0.119207 C 8.631382 11.691336 4.850067 -0.150669 C 9.850159 11.087714 4.298754 0.174005 C 9.898414 10.714615 2.977589 -0.179639 C 2.646963 10.170956 2.441176 0.079952 C 3.701089 10.345513 4.467625 0.102973 C 2.597148 10.887839 5.058672 -0.189681 C 3.198472 18.316514 10.894647 0.551817 C 1.757737 6.250745 11.436027 -0.020440 C 3.124840 13.045154 0.352642 -0.089803 C 1.652220 0.899436 0.812070 -0.141789 C 3.027797 8.573289 12.352399 0.119429 C 2.684840 8.424050 11.006400 -0.145988 C 2.077221 7.290094 10.554422 -0.104701 C 2.653912 3.119377 0.444527 -0.109234 C 4.005679 10.855858 12.171111 -0.165788 C 3.612871 5.404611 0.280623 0.173556 C 4.153746 5.443254 1.562054 -0.194739 C 4.732719 6.641169 2.028932 0.072984 C 4.266148 7.708500 0.034768 0.093080 C 4.763181 13.213047 11.935189 -0.184279 N 8.996246 16.642897 9.245674 -0.231569 N 10.023849 14.429618 11.135536 -0.230567 N 3.746394 9.980409 3.171293 -0.230963 N 4.774000 7.767130 1.281431 -0.230558 O 7.152352 8.647911 2.957225 -0.564937 O 5.944998 8.198859 4.766625 -0.572970 O 6.092938 10.695960 0.722419 -0.548533 O 6.151243 11.582071 2.749116 -0.541173 O 3.993204 15.310399 9.459742 -0.564684 O 2.785851 14.861348 7.650342 -0.572944 O 2.933787 17.358448 11.694548 -0.548046 O 2.992094 18.244559 9.667851 -0.540078 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 5.502656 9.446877 2.264855 0.739173 104.514236 0.21624905E+04 0.71356560E+05 18.320943 15.347225 0.395468 1.959788 0.997134 49.354961 137.254028 0.454454 0.408448 -1.137818 0.089283 0.039602 0.004814 0.097790 -0.010905 0.030817 -0.048171 -0.004143 0.154931 -0.048366 -0.036143 0.084509 21.842255 23.602548 1.050217 0.192399 27.357887 -0.293692 14.566330 0.000006 2 Zn 10.752507 16.109365 10.152112 0.739312 104.538376 0.21627484E+04 0.71368605E+05 18.325239 15.348917 0.396877 1.960001 0.997168 49.363663 137.290453 0.454385 0.408489 -1.137767 0.088891 0.038872 -0.004898 0.097142 -0.010430 -0.030573 0.048040 -0.003308 0.153223 -0.048585 -0.035207 0.083791 21.849353 23.612236 1.051231 -0.191702 27.367386 0.297685 14.568437 0.000008 3 H 9.515273 7.929694 3.211028 0.103436 1.080001 0.80529625E+01 0.80291599E+02 1.814860 1.715496 -1.271045 2.259410 0.994571 3.951038 11.662399 0.448267 1.370425 -0.687320 0.004089 0.014552 -0.033921 0.037137 -0.003770 -0.006390 -0.006925 0.016394 0.036232 -0.017392 0.001436 0.015956 1.870856 1.608194 0.010119 0.007074 1.724964 -0.411331 2.279410 -0.000002 4 H 2.950634 6.891678 4.142300 0.101644 1.041184 0.75527541E+01 0.74144436E+02 1.776216 1.664305 -1.276680 2.263578 0.993224 3.900253 11.442528 0.453671 1.375283 -0.686362 0.029964 0.004321 -0.014443 0.033542 -0.006719 -0.001004 -0.010295 0.016429 0.001296 -0.016763 0.005381 0.011382 1.823890 2.191816 -0.057091 -0.466636 1.433855 -0.072994 1.846000 -0.000001 5 H 9.193059 5.913624 7.412929 0.118763 1.050507 0.72537644E+01 0.70200533E+02 1.759405 1.609736 -1.266030 2.276180 0.994415 3.735806 10.734962 0.472446 1.339606 -0.693774 -0.004042 -0.016992 0.032719 0.037089 -0.006331 -0.004995 -0.007498 0.011148 -0.005578 -0.014042 0.004368 0.009674 1.847142 1.570125 -0.051471 0.057585 1.579790 -0.496559 2.391511 -0.000000 6 H 7.326226 6.926323 6.469240 0.110666 1.281625 0.97880911E+01 0.10036482E+03 1.893549 1.787164 -1.254373 2.277841 0.995321 3.641367 10.185295 0.488158 1.223664 -0.721894 -0.032935 0.001387 0.022535 0.039931 -0.001512 -0.010255 -0.004718 0.014835 0.029995 -0.014320 -0.003132 0.017452 1.917662 2.374069 0.001825 -0.370993 1.528248 -0.142580 1.850669 -0.000004 7 H 4.063564 5.677772 5.860808 0.105812 1.094537 0.82427172E+01 0.81539031E+02 1.748716 1.670891 -1.062433 2.369149 0.996381 3.626259 10.195230 0.487477 1.270156 -0.710160 0.030537 0.001025 -0.017817 0.035370 -0.005250 -0.004812 -0.003719 0.012895 0.012825 -0.012109 0.002918 0.009192 1.773143 2.054153 -0.094247 -0.243170 1.439415 -0.187590 1.825862 -0.000001 8 H 2.592393 4.967551 8.090896 0.120884 0.951998 0.69266062E+01 0.66975302E+02 1.717911 1.626952 -1.318894 2.253300 0.993256 3.882850 11.547621 0.442030 1.433047 -0.674946 -0.032848 -0.004153 0.012687 0.035457 -0.000104 0.003726 -0.006272 0.011561 -0.005306 -0.010101 0.001518 0.008582 1.763800 2.050444 -0.078974 -0.308066 1.431982 -0.129671 1.808973 -0.000001 9 H 5.973735 17.493030 9.988208 0.132091 0.931389 0.66594617E+01 0.63493407E+02 1.672666 1.584462 -1.227234 2.312906 0.993894 3.625506 10.560060 0.454423 1.413696 -0.680111 -0.031649 0.003277 0.019385 0.037258 -0.006659 -0.005724 -0.005794 0.019636 0.018059 -0.017174 0.004977 0.012197 1.715759 2.002006 -0.120380 -0.339466 1.427589 0.056879 1.717683 0.000001 10 H 7.906485 16.589597 10.894647 0.091499 1.083545 0.77839858E+01 0.77023754E+02 1.827135 1.691382 -1.269444 2.261808 0.993902 3.952099 11.656125 0.449129 1.378202 -0.685722 -0.003698 -0.010065 0.043831 0.045124 -0.000666 -0.000818 -0.009745 0.015847 0.017060 -0.015337 0.005083 0.010254 1.906145 1.529255 -0.041707 0.064402 1.633510 -0.232113 2.555672 0.000002 11 H 9.728886 16.880082 7.420379 0.099889 1.284520 0.95208044E+01 0.97436800E+02 1.941589 1.795244 -1.074926 2.365849 0.996458 3.653886 10.378668 0.471468 1.269418 -0.711731 0.038484 -0.006494 -0.030939 0.049804 -0.001404 -0.006994 -0.000509 0.022643 0.038874 -0.017918 0.000930 0.016988 2.008160 2.567155 -0.198785 -0.463831 1.627282 0.021845 1.830042 -0.000004 12 H 5.773743 4.465199 6.436956 0.128262 1.098223 0.79999526E+01 0.77707280E+02 1.692250 1.605214 -0.898834 2.457372 0.998792 3.285655 8.837484 0.522062 1.207841 -0.726931 0.000456 0.008024 -0.034205 0.035136 -0.006383 -0.003605 -0.003347 0.014279 0.035160 -0.016142 0.003222 0.012920 1.718694 1.526690 -0.067120 0.056938 1.451982 -0.296470 2.177411 -0.000002 13 H 8.179368 19.004083 11.455894 0.107181 1.027601 0.74464557E+01 0.72799010E+02 1.758271 1.650890 -1.224097 2.286134 0.995460 3.842247 11.227205 0.456470 1.372518 -0.687116 -0.005474 -0.026069 -0.023530 0.035542 0.004344 -0.004805 0.001531 -0.008592 0.022960 -0.011271 0.002257 0.009014 1.816239 1.475101 0.233680 0.122087 2.124176 0.525208 1.849438 0.000000 14 H 7.094130 7.660528 10.681075 0.117827 1.074881 0.82083697E+01 0.80237624E+02 1.670279 1.629833 -0.807796 2.494677 0.999364 3.296093 8.890596 0.516327 1.213558 -0.726150 0.005856 0.000761 -0.038688 0.039136 0.008392 -0.003107 0.001853 -0.017187 0.041543 -0.019321 0.005056 0.014265 1.653805 1.449527 0.063916 -0.171089 1.483804 -0.022133 2.028083 -0.000007 15 H 6.038051 2.462456 2.021482 0.108442 1.106388 0.82426572E+01 0.80339409E+02 1.671038 1.606004 -0.846750 2.467783 0.999037 3.322838 8.835221 0.535534 1.173430 -0.735173 0.007729 0.023617 0.025894 0.035889 0.009201 -0.002831 0.005396 -0.014061 0.038854 -0.018833 0.003847 0.014986 1.676809 1.403755 0.194326 0.049352 2.020772 0.267098 1.605900 -0.000007 16 H 7.117771 13.867305 2.783884 0.115077 1.099829 0.81051881E+01 0.79840370E+02 1.755778 1.660174 -1.080927 2.363137 0.996967 3.565237 10.001837 0.487608 1.275192 -0.709473 -0.005471 -0.001707 0.038812 0.039233 0.004490 -0.002415 0.006587 -0.010462 0.040301 -0.014411 -0.001531 0.015942 1.783201 1.439797 0.075255 -0.204215 1.563910 -0.226804 2.345895 -0.000002 17 H 8.137949 9.784530 11.051101 0.106519 1.154927 0.93639286E+01 0.95116574E+02 1.783532 1.760568 -1.087080 2.357713 0.996328 3.595034 10.063202 0.485768 1.241306 -0.718117 0.008347 0.003428 -0.033581 0.034773 0.006266 -0.001769 0.000509 -0.008978 0.035765 -0.013796 0.001736 0.012061 1.764978 1.574830 0.140508 -0.225374 1.753043 -0.045717 1.967062 -0.000005 18 H 6.945360 4.188041 1.169678 0.111149 1.131268 0.91339279E+01 0.92304426E+02 1.764701 1.743791 -1.089238 2.355907 0.996422 3.585074 10.044772 0.485488 1.248425 -0.716320 -0.004936 -0.006211 0.032711 0.033659 0.008217 -0.000345 0.001562 -0.012287 0.037747 -0.016585 0.003794 0.012792 1.746941 1.555602 0.112206 -0.213241 1.741436 -0.011294 1.943785 -0.000005 19 H 9.382402 11.332893 10.303599 0.129326 1.039429 0.77226912E+01 0.74702237E+02 1.659605 1.599894 -0.882955 2.466387 0.999037 3.314813 9.033590 0.509444 1.242925 -0.718397 -0.002094 -0.029799 -0.020644 0.036312 0.005017 -0.007760 0.006987 -0.014243 0.024960 -0.016628 0.002884 0.013744 1.665145 1.382449 0.069552 -0.016506 2.030423 0.226529 1.582562 -0.000004 20 H 10.358439 13.319647 9.516364 0.094855 1.210121 0.89492445E+01 0.90740340E+02 1.899091 1.763735 -1.205742 2.296065 0.995369 3.794199 10.946225 0.463426 1.303501 -0.702673 0.018882 -0.004516 -0.045423 0.049398 0.000421 -0.009028 0.012169 -0.013327 0.015461 -0.015700 -0.002601 0.018301 1.962408 1.796023 0.123899 -0.415008 1.592521 -0.173314 2.498680 -0.000001 21 H 8.488892 8.489344 0.506612 0.105435 1.001765 0.70153232E+01 0.67422775E+02 1.723854 1.599409 -1.055781 2.380428 0.996355 3.649886 10.499824 0.466063 1.367422 -0.689248 -0.000573 0.040533 0.030196 0.050547 0.005943 -0.003413 0.007847 -0.022029 0.005121 -0.015173 -0.000121 0.015293 1.802664 1.412765 0.086854 0.013536 2.177440 0.458669 1.817789 0.000002 22 H 7.612467 6.542564 1.380767 0.123776 1.100664 0.83781463E+01 0.84108075E+02 1.822120 1.739626 -1.334450 2.248258 0.993047 3.809819 11.172439 0.450424 1.354550 -0.691428 -0.009522 -0.002927 0.035746 0.037108 0.005014 -0.006332 -0.005560 -0.014979 0.030901 -0.015035 -0.000373 0.015408 1.845841 1.637386 0.034247 -0.299007 1.596441 0.135566 2.303696 -0.000002 23 H 6.356124 14.592183 9.205939 0.103498 1.077649 0.80333665E+01 0.80067456E+02 1.814351 1.715108 -1.283854 2.255167 0.994562 3.949548 11.665427 0.447539 1.373145 -0.686808 0.003909 0.014743 0.033789 0.037072 -0.003916 0.006407 0.006920 0.016695 0.035834 -0.017531 0.001662 0.015869 1.870335 1.608010 0.010060 -0.007148 1.724549 0.410937 2.278444 -0.000002 24 H 8.200487 13.554167 8.274667 0.101584 1.041233 0.75496416E+01 0.74066741E+02 1.772299 1.660908 -1.257688 2.271265 0.993346 3.892856 11.397326 0.455631 1.370238 -0.687360 0.030142 0.004443 0.014786 0.033866 -0.006750 0.000903 0.010256 0.016266 0.001281 -0.016666 0.005249 0.011417 1.819726 2.186337 -0.056911 0.464895 1.431103 0.072742 1.841740 -0.000001 25 H 6.033916 12.576114 5.004038 0.117629 1.051261 0.72577202E+01 0.70223972E+02 1.757847 1.608365 -1.245765 2.284276 0.994636 3.733286 10.714413 0.473610 1.336597 -0.694405 -0.004120 -0.017203 -0.033261 0.037672 -0.006237 0.004926 0.007489 0.011460 -0.005782 -0.014017 0.004270 0.009747 1.845453 1.568641 -0.051311 -0.057468 1.578448 0.495973 2.389270 -0.000001 26 H 4.167081 13.588812 5.947727 0.110158 1.282268 0.97924623E+01 0.10039456E+03 1.891802 1.785680 -1.242878 2.282122 0.995417 3.642399 10.178707 0.489261 1.221088 -0.722464 -0.033163 0.001968 -0.022830 0.040310 -0.001303 0.010223 0.004670 0.015086 0.030003 -0.014294 -0.003183 0.017477 1.915833 2.371381 0.001853 0.370327 1.527116 0.142386 1.849001 -0.000004 27 H 9.313419 12.340262 6.556159 0.106986 1.093548 0.82366822E+01 0.81495949E+02 1.750613 1.672604 -1.074147 2.364655 0.996223 3.626440 10.209678 0.486023 1.273694 -0.709392 0.029701 0.000836 0.017588 0.034528 -0.005266 0.004748 0.003713 0.013135 0.013128 -0.012215 0.003002 0.009214 1.775129 2.056605 -0.094457 0.243480 1.440862 0.187931 1.827919 -0.000001 28 H 7.842250 11.630041 4.326071 0.120783 0.951012 0.69194742E+01 0.66911024E+02 1.719213 1.628056 -1.326845 2.250269 0.993188 3.885413 11.568018 0.440945 1.436472 -0.674323 -0.032825 -0.004152 -0.012676 0.035432 -0.000308 -0.003755 0.006266 0.012247 -0.004675 -0.010239 0.001358 0.008880 1.765199 2.052287 -0.079012 0.308654 1.432892 0.129787 1.810419 -0.000001 29 H 9.132884 10.830542 2.428759 0.131578 0.933883 0.66784885E+01 0.63692349E+02 1.672422 1.584170 -1.216226 2.316813 0.994150 3.625497 10.546391 0.455764 1.409149 -0.680957 -0.031766 0.003437 -0.019533 0.037449 -0.006587 0.005949 0.006005 0.019572 0.017832 -0.017245 0.004871 0.012374 1.715514 2.001838 -0.120355 0.339644 1.427286 -0.056935 1.717419 0.000001 30 H 2.656635 9.927109 1.522320 0.091219 1.084749 0.77934057E+01 0.77125612E+02 1.826987 1.691230 -1.267585 2.262395 0.993965 3.952136 11.649646 0.449703 1.376288 -0.686091 -0.003702 -0.010048 -0.044306 0.045582 -0.000624 0.000763 0.009814 0.016046 0.016540 -0.015426 0.005267 0.010159 1.906001 1.529112 -0.041672 -0.064326 1.633463 0.232000 2.555430 0.000002 31 H 4.479032 10.217593 4.996588 0.100303 1.285949 0.95381989E+01 0.97713293E+02 1.947856 1.800642 -1.089735 2.360165 0.996143 3.658111 10.414670 0.469028 1.274734 -0.710596 0.038652 -0.006634 0.030913 0.049936 -0.001398 0.006827 0.000608 0.021959 0.038773 -0.017568 0.000829 0.016739 2.014873 2.576654 -0.199854 0.465896 1.632129 -0.021886 1.835838 -0.000004 32 H 2.614599 11.127689 5.980011 0.128830 1.097754 0.79959289E+01 0.77666881E+02 1.692651 1.605516 -0.908141 2.453961 0.998700 3.284229 8.836715 0.521612 1.208903 -0.726693 0.000783 0.008269 0.033916 0.034919 -0.006424 0.003613 0.003204 0.014041 0.034914 -0.016008 0.003181 0.012827 1.719131 1.526909 -0.067190 -0.057066 1.452229 0.296705 2.178255 -0.000003 33 H 2.929519 12.341595 0.961073 0.108416 1.027961 0.74541113E+01 0.72950409E+02 1.764348 1.656055 -1.251236 2.275122 0.995195 3.852612 11.292620 0.453617 1.379701 -0.685676 -0.005613 -0.025568 0.023123 0.034927 0.004165 0.004767 -0.001609 -0.009149 0.023030 -0.011353 0.002341 0.009011 1.822819 1.479555 0.235109 -0.122852 2.132674 -0.528456 1.856227 0.000000 34 H 1.844280 0.998041 1.735892 0.117547 1.073209 0.81926551E+01 0.80045455E+02 1.668622 1.628393 -0.808134 2.494912 0.999375 3.293734 8.882022 0.516499 1.213738 -0.726125 0.006288 0.001074 0.038692 0.039214 0.008316 0.002965 -0.001979 -0.017383 0.041742 -0.019352 0.005015 0.014337 1.652127 1.448357 0.063847 0.170709 1.482640 0.022102 2.025384 -0.000006 35 H 2.878902 9.124944 10.395485 0.109137 1.107056 0.82514178E+01 0.80475279E+02 1.674630 1.609184 -0.854347 2.465218 0.998979 3.323286 8.849641 0.533652 1.176831 -0.734375 0.007758 0.023315 -0.025403 0.035342 0.009229 0.002857 -0.005526 -0.014090 0.039179 -0.018939 0.003777 0.015162 1.680503 1.406376 0.195070 -0.049586 2.025725 -0.268247 1.609408 -0.000007 36 H 1.867911 7.204814 9.633083 0.114816 1.098899 0.80932986E+01 0.79646845E+02 1.750048 1.655236 -1.059897 2.371173 0.997169 3.561105 9.966170 0.490273 1.269479 -0.710690 -0.005413 -0.001850 -0.039141 0.039557 0.004676 0.002478 -0.006584 -0.010113 0.040788 -0.014529 -0.001524 0.016053 1.777204 1.435795 0.074825 0.202997 1.559280 0.225504 2.336538 -0.000002 37 H 2.888100 3.122042 1.365866 0.105899 1.155992 0.93716654E+01 0.95190325E+02 1.782465 1.759512 -1.081198 2.359591 0.996363 3.596219 10.057807 0.486778 1.238793 -0.718665 0.008360 0.003228 0.033958 0.035120 0.006336 0.001787 -0.000486 -0.009114 0.035144 -0.013790 0.001932 0.011858 1.763911 1.573899 0.140403 0.225274 1.751854 0.045773 1.965979 -0.000005 38 H 3.786209 10.850528 11.247289 0.110628 1.131744 0.91357608E+01 0.92303020E+02 1.762899 1.742064 -1.078183 2.359667 0.996568 3.586077 10.037771 0.486654 1.245704 -0.716902 -0.004874 -0.006098 -0.032919 0.033832 0.008047 0.000433 -0.001519 -0.012353 0.038257 -0.016559 0.003619 0.012940 1.745173 1.554145 0.112078 0.212880 1.739731 0.011372 1.941643 -0.000005 39 H 4.132552 4.670405 2.113368 0.129482 1.040381 0.77353023E+01 0.74888725E+02 1.664079 1.603994 -0.885153 2.465914 0.998935 3.317912 9.059349 0.507233 1.247267 -0.717445 -0.002094 -0.029381 0.020274 0.035758 0.005082 0.007843 -0.007269 -0.014862 0.025183 -0.017006 0.002904 0.014102 1.669668 1.385677 0.069845 0.016577 2.036633 -0.227584 1.586694 -0.000004 40 H 5.108587 6.657159 2.900603 0.095165 1.211461 0.89626739E+01 0.90926128E+02 1.901783 1.766043 -1.216653 2.291879 0.995144 3.797527 10.964940 0.462656 1.304958 -0.702356 0.018494 -0.004846 0.045239 0.049113 0.000407 0.009116 -0.012050 -0.013400 0.015723 -0.015745 -0.002520 0.018265 1.965283 1.798539 0.124220 0.415969 1.594592 0.173782 2.502719 -0.000001 41 H 5.329740 15.151831 11.910355 0.106185 0.998063 0.69870822E+01 0.67120501E+02 1.723737 1.599403 -1.067470 2.376578 0.996132 3.649255 10.514430 0.464404 1.372939 -0.688177 -0.000726 0.040119 -0.030057 0.050135 0.005950 0.003303 -0.007836 -0.021791 0.004748 -0.014985 -0.000247 0.015232 1.802518 1.412820 0.086826 -0.013495 2.177035 -0.458341 1.817697 0.000001 42 H 4.453317 13.205052 11.036200 0.124246 1.100475 0.83773300E+01 0.84113222E+02 1.823358 1.740674 -1.349536 2.242397 0.992920 3.810432 11.181805 0.449766 1.356315 -0.691076 -0.009425 -0.002635 -0.035259 0.036592 0.004940 0.006457 0.005587 -0.014913 0.031223 -0.015068 -0.000457 0.015525 1.847158 1.638384 0.034272 0.299420 1.597382 -0.135704 2.305708 -0.000002 43 C 7.016109 8.181536 4.152234 0.562650 23.999163 0.26599258E+03 0.55954134E+04 7.681112 5.779801 0.039853 2.059105 0.999734 23.009016 64.994164 0.618238 0.470964 -1.020014 -0.034945 0.043162 -0.031904 0.064047 0.037483 0.007028 0.042659 -0.118606 -0.043458 -0.063637 -0.030720 0.094357 9.106481 12.123760 -2.683543 1.924781 6.095405 -2.452616 9.100279 0.000000 44 C 8.230086 7.536607 4.745765 -0.030786 38.777145 0.45445954E+03 0.10740048E+05 9.943154 7.087266 -0.036411 1.988152 0.999337 27.704563 78.333982 0.625319 0.414470 -1.071736 0.038012 -0.011596 0.025242 0.047081 0.003228 -0.002397 0.002772 -0.007427 0.006123 -0.007107 0.001857 0.005250 12.300384 15.895033 -4.078861 2.985847 8.271640 -4.600885 12.734480 -0.000004 45 C 9.444574 7.516620 4.065315 -0.114142 34.738868 0.47186257E+03 0.11404035E+05 9.451842 7.395624 -0.188457 1.905319 0.999328 30.617353 91.347023 0.583039 0.434676 -1.045365 0.007999 -0.006386 0.029175 0.030918 0.011971 -0.003138 -0.000284 -0.017117 0.057108 -0.024397 0.004998 0.019399 10.798782 14.212137 -2.970675 1.173019 7.680190 -3.246146 10.504018 -0.000004 46 C 2.132220 6.901006 4.624079 -0.146467 36.445458 0.45734722E+03 0.10934730E+05 9.661493 7.194450 0.013140 1.974513 0.999158 30.152397 88.613300 0.603620 0.424405 -1.054758 -0.022545 0.023469 -0.000647 0.032550 0.006590 -0.011766 0.007078 0.030208 -0.053069 -0.024790 -0.002898 0.027688 11.470672 12.564856 -3.270599 1.749255 8.478711 -4.862912 13.368450 -0.000006 47 C 2.079346 6.296051 5.865775 0.123150 36.029754 0.39247879E+03 0.89529021E+04 9.578231 6.639810 -0.102181 1.983595 0.999152 25.892796 72.229335 0.637429 0.421237 -1.066039 0.007771 -0.003647 0.012482 0.015149 -0.013190 0.011372 -0.017374 0.031519 -0.026714 -0.027612 -0.004665 0.032277 12.189120 14.348472 -4.577277 3.352295 8.752187 -5.394325 13.466701 -0.000007 48 C 9.259140 6.318704 6.556159 -0.143150 35.990319 0.46197629E+03 0.11046525E+05 9.564126 7.234516 0.018689 1.981833 0.999023 29.783256 86.844701 0.602934 0.424845 -1.057035 -0.007886 0.009233 -0.015212 0.019464 0.001118 0.004137 -0.011771 -0.030692 0.035857 -0.022063 -0.000566 0.022628 11.101976 13.952459 -3.200527 1.641205 7.448209 -3.827695 11.905260 -0.000004 49 C 8.150099 6.924990 5.997395 -0.110617 34.848668 0.43967275E+03 0.10396784E+05 9.296144 7.012098 -0.038872 1.950493 0.999694 29.929518 87.137166 0.617645 0.419370 -1.059160 0.024469 0.005553 -0.007138 0.026087 0.003716 -0.023239 0.009810 0.003516 0.008125 -0.025735 0.000142 0.025594 10.776370 12.211039 -2.801873 2.044865 7.664442 -4.517578 12.453630 -0.000008 50 C 3.282814 5.648457 6.402188 -0.118226 40.697292 0.43212467E+03 0.10143108E+05 10.308335 6.915395 0.162030 2.022852 0.999780 29.280377 84.089301 0.628764 0.415008 -1.065184 -0.020292 0.019299 -0.006821 0.028823 0.014396 -0.018860 0.013116 0.003901 -0.036074 -0.032940 0.010687 0.022253 13.533728 14.453291 -5.809144 5.973664 10.454135 -7.044506 15.693758 -0.000009 51 C 3.381524 5.028846 7.566900 -0.150743 42.728791 0.46675826E+03 0.11205142E+05 10.804195 7.307878 -0.037916 1.966919 0.998436 29.899932 87.753615 0.594647 0.429064 -1.052969 0.016704 -0.013556 0.010900 0.024117 0.003899 -0.002667 0.010313 0.011965 -0.041384 -0.019641 0.005595 0.014046 14.130171 15.764012 -6.022146 5.935248 10.836506 -6.853624 15.789994 -0.000004 52 C 4.600301 4.425224 8.118213 0.175648 32.407494 0.37724508E+03 0.85467044E+04 9.049419 6.593116 -0.135509 1.983078 0.999291 25.393790 71.302705 0.625665 0.432105 -1.056043 -0.012992 -0.000619 -0.009553 0.016138 0.004006 0.000361 -0.006179 0.011361 -0.032463 -0.013837 0.001363 0.012473 11.159952 14.416814 -4.494393 3.104936 7.492551 -3.268916 11.570491 -0.000004 53 C 6.739265 17.377103 9.439378 -0.181047 33.971453 0.46762213E+03 0.11223636E+05 9.230281 7.300815 0.021346 1.989894 0.998257 29.781412 87.208194 0.597020 0.427444 -1.054663 0.003198 -0.010750 0.002169 0.011423 0.009715 -0.007853 0.012721 0.003100 -0.068726 -0.029929 0.008481 0.021448 10.570813 12.469382 -2.786789 2.077744 6.972421 -2.264734 12.270635 0.000000 54 C 7.896814 16.833444 9.975791 0.079908 27.456930 0.35892114E+03 0.80903164E+04 8.087052 6.447214 0.165910 2.069981 0.999277 26.626419 76.389116 0.625696 0.434287 -1.046978 0.020093 0.006229 -0.044053 0.048818 0.034670 -0.006838 0.012553 -0.055583 0.005384 -0.048070 0.002868 0.045202 9.089206 11.284600 -2.166960 0.669086 5.942274 -1.187499 10.040744 0.000002 55 C 8.950943 17.008002 7.949342 0.103816 26.280688 0.33533564E+03 0.74198723E+04 7.790339 6.186467 0.105949 2.051348 0.999652 26.066667 73.720977 0.646774 0.427993 -1.052428 -0.015254 -0.011896 0.055694 0.058958 0.025453 -0.020577 0.023720 -0.040548 0.001471 -0.049919 0.011685 0.038234 8.707831 11.290582 -2.276102 0.877547 5.614571 -1.725442 9.218339 -0.000005 56 C 5.756291 4.225349 7.358295 -0.189705 32.369148 0.44010101E+03 0.10356394E+05 8.766004 6.969168 0.281131 2.067499 0.999680 29.274893 83.616910 0.628940 0.413848 -1.068120 -0.005333 0.001125 -0.003635 0.006551 0.008025 0.007407 -0.001779 -0.028738 0.040989 -0.024798 0.009623 0.015175 9.843373 13.546788 -3.093275 1.097624 6.366203 -1.979192 9.617128 -0.000005 57 C 6.357622 11.654026 1.522320 0.554151 23.679525 0.26830557E+03 0.56529658E+04 7.609342 5.789323 -0.047334 2.031416 0.999427 23.030522 64.980900 0.620586 0.468443 -1.021986 -0.025255 -0.054762 0.014396 0.062000 -0.053213 0.020878 0.004390 0.094466 -0.094840 -0.061091 -0.028346 0.089437 9.020355 6.046243 3.416957 -1.101809 12.088002 -1.496245 8.926819 -0.000003 58 C 7.007599 12.913237 0.980940 -0.021524 35.103140 0.46542336E+03 0.11081792E+05 9.375655 7.236471 -0.030750 1.995154 0.999257 27.697247 78.999654 0.609688 0.421926 -1.065343 0.020327 0.038953 -0.009298 0.044911 -0.003497 0.005675 0.003948 0.001388 0.007467 -0.008832 0.001837 0.006994 11.034549 7.494462 4.631991 -1.921006 15.181231 -2.179334 10.427955 -0.000003 59 C 8.374688 19.707642 12.064325 -0.089868 32.035582 0.46033786E+03 0.11044253E+05 8.982442 7.324997 -0.082152 1.953096 0.999033 29.774244 88.175312 0.584086 0.437089 -1.045118 0.015757 0.025819 0.002727 0.030370 -0.006680 0.009296 0.013970 0.013459 -0.007359 -0.022201 0.008585 0.013616 10.010596 7.225787 3.697012 -1.539247 12.873184 -0.461606 9.932817 -0.000002 60 C 6.902069 7.561923 11.604897 -0.141210 31.392763 0.44716512E+03 0.10603106E+05 8.701886 7.089183 0.148884 2.021002 0.999611 29.631445 85.974075 0.612894 0.421459 -1.059403 -0.012178 -0.031087 0.010050 0.034867 -0.006872 -0.007876 -0.008190 0.006956 0.087319 -0.024566 -0.006984 0.031550 9.771548 7.146909 4.028243 -0.823037 14.077854 0.420897 8.089881 -0.000008 61 C 6.186949 1.910802 0.064568 0.120090 33.555858 0.41190856E+03 0.95457940E+04 9.287767 6.895101 -0.222221 1.947609 0.999303 26.383830 75.090958 0.610637 0.432824 -1.054895 0.011263 0.010199 0.005588 0.016189 0.024571 -0.011053 -0.013106 -0.031481 -0.015067 -0.027332 -0.010912 0.038244 11.434062 8.187541 5.857667 -1.666978 17.713321 -1.223501 8.401324 -0.000004 62 C 5.843990 1.761562 1.410567 -0.145892 31.289442 0.43912619E+03 0.10366309E+05 8.663335 7.027525 0.136908 2.016199 0.999611 29.612595 85.753968 0.615212 0.421742 -1.059130 -0.000757 -0.019493 -0.000336 0.019510 0.006429 0.011302 0.024721 -0.016221 0.007505 -0.021820 -0.011307 0.033127 9.602726 6.834798 3.751871 -1.907950 13.167907 -2.110159 8.805475 -0.000008 63 C 7.327081 13.952585 1.862545 -0.103821 32.161920 0.43906650E+03 0.10382219E+05 8.857987 7.051447 0.067642 1.993560 0.999709 29.532800 86.071932 0.609942 0.424676 -1.055496 0.011429 -0.000877 -0.025127 0.027618 -0.016540 0.000819 0.003988 0.023557 0.062904 -0.031085 0.009718 0.021367 9.919861 6.662009 3.774074 -1.210939 13.695343 -1.479634 9.402233 -0.000005 64 C 7.903760 9.781865 11.972440 -0.110940 37.633243 0.44083567E+03 0.10440782E+05 9.958585 7.082228 -0.008354 1.972034 0.999342 29.671336 86.714340 0.606115 0.426672 -1.053629 -0.009855 -0.022416 0.009337 0.026206 -0.017649 0.009678 -0.016771 0.037863 0.055619 -0.037934 0.004021 0.033913 12.723845 8.893028 6.875418 -1.206852 22.119854 -0.629007 7.158653 -0.000004 65 C 7.164831 4.193371 0.245856 -0.166450 38.517206 0.46014796E+03 0.11007421E+05 10.071949 7.218973 0.016197 1.974810 0.999055 30.252222 88.638104 0.602884 0.424702 -1.055634 0.016802 0.016939 -0.006743 0.024793 -0.002093 0.002781 -0.014227 0.006853 0.062975 -0.019077 -0.007308 0.026385 12.792371 8.875305 6.758569 -1.191881 22.194392 -0.516092 7.307417 -0.000006 66 C 8.862720 12.067099 12.136344 0.174856 32.032772 0.38476115E+03 0.87659430E+04 9.002150 6.669325 -0.135331 1.981339 0.999261 25.583981 72.195710 0.620147 0.433515 -1.054478 -0.007796 -0.015023 0.003608 0.017306 0.003611 0.005094 -0.007326 -0.010007 0.013581 -0.011893 0.000753 0.011141 11.018005 7.663534 4.745206 -2.165875 17.061442 -0.754195 8.329038 -0.000003 67 C 9.403596 12.105741 10.854913 -0.195193 32.268861 0.47181153E+03 0.11303422E+05 8.794185 7.244129 0.238959 2.049109 0.999484 29.859315 86.203776 0.612956 0.417095 -1.065468 -0.004396 -0.001160 -0.001649 0.004837 0.001395 0.010745 0.014709 -0.012031 -0.035595 -0.022683 0.001876 0.020807 9.687416 7.012143 2.991654 -2.431500 12.735158 -2.016666 9.314949 -0.000004 68 C 9.982570 13.303657 10.388035 0.072903 27.368872 0.37005853E+03 0.83916426E+04 8.035956 6.516123 0.122449 2.047282 0.999407 26.933540 77.091289 0.627755 0.430268 -1.051125 -0.010283 0.030813 0.040017 0.051542 -0.024873 0.004100 0.011060 0.048899 0.041680 -0.044215 0.016263 0.027951 8.936707 6.390988 2.438148 -1.925676 11.297622 -1.083384 9.121512 -0.000003 69 C 9.515996 14.370987 12.382199 0.094756 27.061062 0.35419815E+03 0.79474008E+04 8.001833 6.404637 0.232501 2.095624 0.999418 26.272538 74.891431 0.628569 0.434284 -1.048305 0.007720 -0.016261 -0.044401 0.047911 -0.016281 0.019551 0.014492 0.029646 -0.002722 -0.035508 0.006262 0.029247 9.033073 6.185408 2.253224 -2.142482 11.125798 -0.267007 9.788011 0.000002 70 C 7.922332 6.550560 0.481778 -0.184329 33.433601 0.46915390E+03 0.11287600E+05 9.142902 7.316320 -0.056065 1.958558 0.998599 30.228791 89.088012 0.595002 0.427860 -1.052726 0.003730 0.007145 -0.002852 0.008550 -0.009371 0.003843 -0.018030 0.027654 0.036455 -0.029350 0.005535 0.023815 10.391687 7.005129 3.048285 -1.686500 14.712326 0.965043 9.457604 -0.000006 71 C 3.856962 14.844025 8.264733 0.561995 24.023544 0.26631798E+03 0.56039177E+04 7.685685 5.783031 0.037357 2.058004 0.999745 23.023466 65.042578 0.618120 0.470914 -1.020051 -0.035284 0.042452 0.031929 0.063770 0.038084 -0.007072 -0.042735 -0.118126 -0.046467 -0.063336 -0.031470 0.094807 9.112059 12.130868 -2.685564 -1.926516 6.099015 2.454683 9.106293 0.000000 72 C 5.070940 14.199096 7.671202 -0.029761 38.705549 0.45353115E+03 0.10711623E+05 9.927326 7.077312 -0.034081 1.989252 0.999318 27.676133 78.205911 0.626177 0.414153 -1.072042 0.038370 -0.011598 -0.025396 0.047453 0.002703 0.002888 -0.003240 -0.005467 0.004719 -0.006587 0.001582 0.005005 12.279380 15.865245 -4.070114 -2.979001 8.258469 4.592614 12.714425 -0.000003 73 C 6.285427 14.179108 8.351652 -0.114415 34.791479 0.47275336E+03 0.11432362E+05 9.466585 7.406698 -0.192812 1.903827 0.999290 30.641954 91.484463 0.582048 0.435157 -1.044947 0.008570 -0.005985 -0.028523 0.030378 0.012053 0.003492 -0.000397 -0.015888 0.057492 -0.024263 0.004738 0.019525 10.816645 14.235287 -2.977060 -1.177962 7.693159 3.252725 10.521489 -0.000003 74 C 7.382073 13.563495 7.792888 -0.146026 36.420049 0.45689923E+03 0.10921301E+05 9.658116 7.192173 0.010891 1.974051 0.999160 30.138550 88.560469 0.603561 0.424552 -1.054670 -0.022245 0.022521 -0.000414 0.031657 0.006921 0.011796 -0.007122 0.030992 -0.054394 -0.025230 -0.003103 0.028333 11.467103 12.557884 -3.270911 -1.753381 8.477724 4.863195 13.365701 -0.000006 75 C 7.329201 12.958541 6.551192 0.122041 36.082947 0.39312259E+03 0.89712533E+04 9.586447 6.644550 -0.101307 1.983597 0.999141 25.916188 72.309104 0.637304 0.421148 -1.066097 0.008060 -0.003994 -0.012578 0.015464 -0.012990 -0.011735 0.017881 0.031937 -0.026843 -0.028204 -0.004462 0.032666 12.200922 14.362960 -4.584270 -3.359853 8.761046 5.400613 13.478760 -0.000007 76 C 6.099996 12.981193 5.860808 -0.140582 35.908449 0.46070286E+03 0.11008463E+05 9.551030 7.225930 0.020540 1.983184 0.999023 29.738131 86.682801 0.603118 0.425009 -1.056935 -0.007662 0.009237 0.014723 0.018995 0.001420 -0.004025 0.012657 -0.029283 0.035705 -0.021422 -0.001733 0.023155 11.085427 13.930911 -3.194269 -1.637151 7.437639 3.820882 11.887732 -0.000004 77 C 4.990954 13.587480 6.419572 -0.110990 34.866868 0.43996250E+03 0.10405537E+05 9.301505 7.016536 -0.039049 1.950430 0.999678 29.935228 87.166889 0.617158 0.419625 -1.058981 0.023427 0.004856 0.006885 0.024896 0.004252 0.023155 -0.009308 0.003331 0.008725 -0.025672 0.000358 0.025314 10.782506 12.216216 -2.803231 -2.046703 7.669168 4.521056 12.462134 -0.000008 78 C 8.532669 12.310947 6.014779 -0.119207 40.733138 0.43251763E+03 0.10154919E+05 10.314153 6.918317 0.162906 2.022924 0.999759 29.294325 84.147675 0.628644 0.414981 -1.065171 -0.020871 0.018999 0.005501 0.028754 0.015191 0.018511 -0.013162 0.003673 -0.035747 -0.033053 0.010428 0.022625 13.542531 14.462611 -5.813494 -5.978363 10.460674 7.049696 15.704306 -0.000008 79 C 8.631382 11.691336 4.850067 -0.150669 42.706914 0.46647924E+03 0.11196405E+05 10.797708 7.303518 -0.035116 1.967770 0.998502 29.892180 87.713552 0.595109 0.428808 -1.053160 0.016385 -0.014229 -0.011688 0.024649 0.003714 0.002921 -0.010502 0.011840 -0.043777 -0.020345 0.006060 0.014285 14.121262 15.754182 -6.016905 -5.928667 10.829245 6.848440 15.780357 -0.000003 80 C 9.850159 11.087714 4.298754 0.174005 32.476395 0.37816308E+03 0.85725880E+04 9.060869 6.600379 -0.129181 1.984323 0.999301 25.426242 71.411699 0.625437 0.432006 -1.056119 -0.013521 -0.000352 0.009489 0.016522 0.003690 -0.000216 0.005689 0.010883 -0.032070 -0.013286 0.001261 0.012025 11.175504 14.439598 -4.502686 -3.111257 7.502551 3.273764 11.584362 -0.000003 81 C 9.898414 10.714615 2.977589 -0.179639 33.902876 0.46639928E+03 0.11186487E+05 9.217355 7.291144 0.021217 1.990105 0.998310 29.742941 87.053146 0.597455 0.427430 -1.054716 0.002830 -0.011593 -0.001831 0.012073 0.009150 0.008515 -0.012647 0.002588 -0.069636 -0.030292 0.009335 0.020957 10.555279 12.450724 -2.781794 -2.072777 6.962308 2.260252 12.252805 0.000000 82 C 2.646963 10.170956 2.441176 0.079952 27.462581 0.35898826E+03 0.80920686E+04 8.088129 6.447953 0.170083 2.071221 0.999225 26.627274 76.388410 0.625651 0.434305 -1.046985 0.020218 0.006304 0.043464 0.048349 0.033707 0.006962 -0.012144 -0.056207 0.002615 -0.047098 0.002130 0.044969 9.090501 11.284925 -2.166994 -0.667908 5.943207 1.186998 10.043370 0.000002 83 C 3.701089 10.345513 4.467625 0.102973 26.343750 0.33631305E+03 0.74472286E+04 7.801490 6.193748 0.107784 2.051019 0.999664 26.111487 73.886300 0.646637 0.427754 -1.052530 -0.016078 -0.011664 -0.055124 0.058593 0.025347 0.019366 -0.023885 -0.039644 0.002169 -0.048887 0.010703 0.038184 8.721387 11.311052 -2.280810 -0.877771 5.622041 1.727670 9.231067 -0.000004 84 C 2.597148 10.887839 5.058672 -0.189681 32.326936 0.43931665E+03 0.10332619E+05 8.755946 6.960543 0.288936 2.070158 0.999684 29.251039 83.508589 0.629700 0.413561 -1.068378 -0.006693 0.001574 0.002559 0.007337 0.008689 -0.007534 0.000373 -0.029468 0.040253 -0.025221 0.009884 0.015337 9.832678 13.533430 -3.090954 -1.096929 6.359240 1.976551 9.605364 -0.000005 85 C 3.198472 18.316514 10.894647 0.551817 23.739586 0.26910001E+03 0.56738576E+04 7.619793 5.796221 -0.043757 2.031742 0.999416 23.072232 65.120986 0.620489 0.468174 -1.022139 -0.025678 -0.054742 -0.014509 0.062182 -0.052957 -0.021084 -0.005079 0.095451 -0.096151 -0.061597 -0.028169 0.089766 9.033850 6.054675 3.423363 1.104278 12.107922 1.500633 8.938954 -0.000002 86 C 1.757737 6.250745 11.436027 -0.020440 35.054854 0.46456941E+03 0.11056014E+05 9.367150 7.229619 -0.034384 1.994694 0.999200 27.668835 78.890618 0.610024 0.421902 -1.065394 0.020257 0.039491 0.008258 0.045145 -0.003273 -0.005938 -0.004242 0.002013 0.001453 -0.008987 0.002352 0.006635 11.024956 7.487643 4.627847 1.919105 15.168613 2.177300 10.418613 -0.000003 87 C 3.124840 13.045154 0.352642 -0.089803 32.022472 0.46006016E+03 0.11034843E+05 8.974039 7.316714 -0.075508 1.955184 0.998989 29.766295 88.112555 0.585202 0.436364 -1.045655 0.016250 0.027055 -0.004206 0.031839 -0.006705 -0.007725 -0.012204 0.013826 -0.006691 -0.020013 0.007838 0.012174 10.002043 7.217724 3.694208 1.535414 12.864665 0.456481 9.923739 -0.000002 88 C 1.652220 0.899436 0.812070 -0.141789 31.433917 0.44791179E+03 0.10626121E+05 8.713527 7.098347 0.143207 2.018889 0.999607 29.654362 86.085344 0.612027 0.421845 -1.059073 -0.012535 -0.030590 -0.009257 0.034330 -0.007820 0.007205 0.007832 0.007527 0.091001 -0.025803 -0.006574 0.032378 9.785463 7.157281 4.035969 0.822957 14.102675 -0.422660 8.096432 -0.000008 89 C 3.027797 8.573289 12.352399 0.119429 33.574083 0.41222338E+03 0.95543029E+04 9.288035 6.895470 -0.219003 1.948309 0.999274 26.394203 75.109538 0.610961 0.432540 -1.055136 0.011917 0.009538 -0.004943 0.016044 0.023959 0.011005 0.013025 -0.031572 -0.013597 -0.027119 -0.010478 0.037597 11.434285 8.187567 5.857456 1.666713 17.713561 1.222705 8.401728 -0.000004 90 C 2.684840 8.424050 11.006400 -0.145988 31.268920 0.43876932E+03 0.10355818E+05 8.658304 7.023356 0.137230 2.016334 0.999618 29.603449 85.719962 0.615564 0.421584 -1.059225 -0.002237 -0.019880 0.000520 0.020012 0.007167 -0.010930 -0.023956 -0.015436 0.008156 -0.020674 -0.011783 0.032457 9.596636 6.829805 3.748618 1.904289 13.160296 2.103230 8.799808 -0.000007 91 C 2.077221 7.290094 10.554422 -0.104701 32.201753 0.43973060E+03 0.10402164E+05 8.868607 7.060181 0.057904 1.990419 0.999726 29.551570 86.152647 0.609106 0.425085 -1.055210 0.012265 -0.000001 0.024306 0.027225 -0.016137 0.000032 -0.002680 0.024514 0.063602 -0.030974 0.009538 0.021436 9.932239 6.670787 3.781144 1.210404 13.719568 1.479923 9.406363 -0.000005 92 C 2.653912 3.119377 0.444527 -0.109234 37.570888 0.43998601E+03 0.10415257E+05 9.947700 7.075333 -0.008176 1.972239 0.999336 29.640294 86.590914 0.606441 0.426664 -1.053672 -0.009437 -0.021615 -0.009327 0.025363 -0.017297 -0.010192 0.016852 0.037245 0.054843 -0.037357 0.003257 0.034100 12.709102 8.883245 6.866746 1.205609 22.092135 0.628399 7.151925 -0.000005 93 C 4.005679 10.855858 12.171111 -0.165788 38.513634 0.46008001E+03 0.11005784E+05 10.074626 7.221097 0.014607 1.974441 0.999109 30.246750 88.632413 0.602441 0.425015 -1.055402 0.017318 0.018264 0.005477 0.025758 -0.001135 -0.002779 0.014177 0.006588 0.059915 -0.018505 -0.006971 0.025475 12.795968 8.878182 6.761209 1.192044 22.201706 0.517086 7.308016 -0.000007 94 C 3.612871 5.404611 0.280623 0.173556 32.052630 0.38509256E+03 0.87747030E+04 9.002580 6.669770 -0.131940 1.982287 0.999253 25.595542 72.215062 0.620513 0.433199 -1.054752 -0.008240 -0.013930 -0.003499 0.016559 0.003206 -0.005471 0.006533 -0.009663 0.013444 -0.011526 0.001108 0.010418 11.018004 7.663115 4.744037 2.165927 17.060465 0.752670 8.330432 -0.000004 95 C 4.153746 5.443254 1.562054 -0.194739 32.248237 0.47145356E+03 0.11292994E+05 8.790341 7.240714 0.240954 2.049681 0.999484 29.850425 86.178302 0.613170 0.417018 -1.065489 -0.004462 -0.001756 0.001045 0.004907 0.001737 -0.010864 -0.015504 -0.012724 -0.034955 -0.023029 0.001221 0.021808 9.682789 7.007666 2.988881 2.429658 12.729576 2.012643 9.311123 -0.000004 96 C 4.732719 6.641169 2.028932 0.072984 27.370452 0.37008512E+03 0.83923672E+04 8.035935 6.515691 0.123981 2.047653 0.999387 26.934870 77.094783 0.627874 0.430180 -1.051183 -0.009445 0.031792 -0.040786 0.052568 -0.023923 -0.004142 -0.011199 0.049944 0.041859 -0.044016 0.016401 0.027615 8.936701 6.390282 2.437505 1.926090 11.296683 1.082756 9.123138 -0.000004 97 C 4.266148 7.708500 0.034768 0.093080 27.113920 0.35510758E+03 0.79735735E+04 8.014555 6.414227 0.230950 2.094710 0.999401 26.305981 75.034109 0.627846 0.434470 -1.048106 0.008218 -0.016063 0.044728 0.048230 -0.017053 -0.020404 -0.014510 0.028975 -0.002169 -0.036333 0.006424 0.029909 9.047963 6.195333 2.257387 2.147150 11.143277 0.268991 9.805277 0.000002 98 C 4.763181 13.213047 11.935189 -0.184279 33.423316 0.46895958E+03 0.11281608E+05 9.139914 7.313384 -0.052860 1.959504 0.998588 30.225627 89.069677 0.595303 0.427694 -1.052842 0.004037 0.007482 0.003699 0.009271 -0.009976 -0.003564 0.018874 0.028049 0.038236 -0.030506 0.005819 0.024687 10.388360 7.002418 3.046782 1.686435 14.706464 -0.964751 9.456198 -0.000007 99 N 8.996246 16.642897 9.245674 -0.231569 35.548913 0.52619478E+03 0.12751061E+05 9.010625 7.419013 -0.008339 2.021823 0.998985 27.892298 76.898292 0.644361 0.392263 -1.099236 -0.113959 0.065899 -0.065102 0.146859 0.036817 -0.042114 0.014400 -0.018107 0.101218 -0.071881 0.016016 0.055865 10.082292 12.857127 -1.954784 0.272654 6.412335 -1.519396 10.977413 -0.000001 100 N 10.023849 14.429618 11.135536 -0.230567 35.481923 0.53327092E+03 0.12962082E+05 9.020683 7.482727 -0.058834 2.010022 0.998219 27.849434 76.826261 0.639994 0.393734 -1.098519 -0.057809 -0.123735 0.051259 0.145876 -0.027291 -0.002461 0.049619 0.024512 0.108387 -0.065825 -0.000139 0.065964 10.120543 7.009356 1.867988 -2.409297 12.083075 -0.754248 11.269197 -0.000001 101 N 3.746394 9.980409 3.171293 -0.230963 35.529511 0.52580560E+03 0.12739374E+05 9.007683 7.416559 -0.008232 2.022085 0.999023 27.882799 76.867287 0.644425 0.392293 -1.099206 -0.114385 0.065729 0.065597 0.147333 0.036495 0.041165 -0.014140 -0.018072 0.101212 -0.070972 0.015892 0.055080 10.078661 12.848978 -1.952991 -0.269439 6.410169 1.518706 10.976837 0.000000 102 N 4.774000 7.767130 1.281431 -0.230558 35.464021 0.53292189E+03 0.12950658E+05 9.015172 7.478018 -0.060526 2.009612 0.998157 27.842652 76.782954 0.640527 0.393496 -1.098755 -0.058219 -0.123106 -0.051281 0.145514 -0.026252 0.001751 -0.048932 0.024796 0.108288 -0.065007 0.000130 0.064877 10.113893 7.004161 1.864918 2.407950 12.072545 0.751464 11.264974 -0.000002 103 O 7.152352 8.647911 2.957225 -0.564937 39.276855 0.63090929E+03 0.15766704E+05 9.171263 7.783436 0.173158 2.110498 0.993722 27.932150 74.566583 0.680652 0.360087 -1.139500 -0.021605 0.004591 0.033062 0.039762 -0.007645 0.019863 -0.024316 -0.049028 0.141111 -0.052173 -0.009453 0.061626 10.339439 9.811286 -1.712038 2.550121 8.318917 -3.017086 12.888116 0.000000 104 O 5.944998 8.198859 4.766625 -0.572970 31.559824 0.48745413E+03 0.11420297E+05 7.817097 6.775311 0.870721 2.321393 0.998475 27.591340 71.305885 0.740298 0.353147 -1.145115 0.017417 0.013670 -0.009176 0.023967 0.022122 -0.040911 0.052932 -0.009144 -0.166542 -0.098151 0.040592 0.057559 8.447624 12.615018 -1.204760 -1.595541 5.786599 -0.389958 6.941256 -0.000009 105 O 6.092938 10.695960 0.722419 -0.548533 34.621191 0.54405367E+03 0.13053951E+05 8.312421 7.126662 0.722165 2.298273 0.995978 26.940111 69.630677 0.729196 0.350076 -1.151776 0.004607 0.012642 0.020817 0.024787 0.009417 0.018846 0.032693 -0.047112 -0.056896 -0.041539 -0.011528 0.053068 9.348687 6.420073 2.515679 0.168600 12.439512 1.670212 9.186476 -0.000001 106 O 6.151243 11.582071 2.749116 -0.541173 34.679933 0.55043449E+03 0.13282051E+05 8.428605 7.270358 0.495554 2.223999 0.995408 27.132216 70.960065 0.704871 0.360112 -1.140528 0.005719 -0.006095 -0.009006 0.012287 -0.033111 -0.001388 -0.021165 0.071898 0.115998 -0.071918 0.026976 0.044942 9.223344 6.967595 1.486282 -1.124000 8.168341 -1.136414 12.534095 -0.000001 107 O 3.993204 15.310399 9.459742 -0.564684 39.310024 0.63154669E+03 0.15787335E+05 9.177981 7.788567 0.173855 2.110453 0.993500 27.942912 74.617485 0.680239 0.360198 -1.139360 -0.021730 0.004576 -0.033110 0.039868 -0.007724 -0.020059 0.024618 -0.049659 0.141052 -0.052540 -0.009399 0.061938 10.347696 9.819810 -1.714592 -2.553595 8.325327 3.019886 12.897950 0.000001 108 O 2.785851 14.861348 7.650342 -0.572944 31.519783 0.48669972E+03 0.11397735E+05 7.808368 6.768372 0.876754 2.323301 0.998545 27.582809 71.258914 0.740986 0.352971 -1.145306 0.017399 0.014480 0.008581 0.024209 0.023003 0.040525 -0.052257 -0.010070 -0.168302 -0.098031 0.040051 0.057981 8.437300 12.597405 -1.201346 1.595135 5.779985 0.389416 6.934509 -0.000009 109 O 2.933787 17.358448 11.694548 -0.548046 34.679914 0.54515494E+03 0.13088595E+05 8.326068 7.137594 0.716906 2.296363 0.995818 26.954119 69.716706 0.727978 0.350441 -1.151334 0.004727 0.012844 -0.021112 0.025160 0.009503 -0.019213 -0.033675 -0.046184 -0.059281 -0.042687 -0.011106 0.053793 9.364872 6.430270 2.521161 -0.167971 12.462614 -1.671178 9.201733 -0.000001 110 O 2.992094 18.244559 9.667851 -0.540078 34.653551 0.54986975E+03 0.13265140E+05 8.424793 7.266931 0.496044 2.224335 0.995404 27.119911 70.921220 0.704986 0.360142 -1.140494 0.006332 -0.006103 0.009792 0.013162 -0.032974 0.001557 0.020977 0.071555 0.115381 -0.071572 0.026996 0.044576 9.219064 6.963647 1.484295 1.123288 8.163178 1.134583 12.530368 -0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000321 The total net atomic charge of the unit cell is 0.000004 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= 14154 The rms potential error without charges in kcal/mol is= 4.12680 The rms potential error with partial charges in kcal/mol is= 0.51082 The RRMSE value at monopole order= 0.12378 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.52821 The RRMSE value at monopole order with cloud penetration is= 0.12800 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.26179 The RRMSE value at dipole order= 0.06344 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.25888 The RRMSE value at dipole order with cloud penetration= 0.06273 ****************************************************** 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.