150 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.983800 0.000000 0.000000 }, { 0.000000 13.509000 0.000000 }, { 0.000000 -1.631378 26.989741 }] Zn 2.079069 10.234310 14.629519 0.992846 Zn 9.908565 10.104022 11.973189 0.983230 Zn 11.073750 12.718311 10.497660 1.071038 Zn 2.079069 0.827623 25.855092 0.992847 Zn 9.908565 2.589289 1.521682 0.983229 Zn 11.073750 -0.025000 2.997211 1.071037 Zn 9.904731 1.643312 12.360222 0.992847 Zn 2.075235 1.773600 15.016552 0.983229 Zn 0.910050 -0.840689 16.492081 1.071037 Zn 9.904731 11.049999 1.134649 0.992847 Zn 2.075235 9.288333 25.468059 0.983229 Zn 0.910050 11.902622 23.992530 1.071037 Zn 0.000000 -0.815689 13.494870 1.129869 Zn 0.000000 0.000000 0.000000 1.129868 H 1.493181 10.416780 20.137046 0.120279 H 3.384225 7.313726 21.791517 0.112164 H 4.185941 6.753339 19.753791 0.101337 H 3.656257 7.926386 17.824025 0.112969 H 5.716273 11.281446 12.536735 0.126525 H 3.326703 0.796504 11.295207 0.113418 H 5.094313 1.855878 10.307382 0.111825 H 7.226231 0.726460 10.196724 0.115868 H 1.493181 0.645153 20.347566 0.120279 H 3.384225 3.748207 18.693095 0.112164 H 4.185941 4.308594 20.730820 0.101336 H 3.656257 3.135547 22.660587 0.112969 H 5.716273 1.411865 0.958136 0.126525 H 3.326703 11.896807 2.199664 0.113418 H 5.094313 10.837433 3.187488 0.111825 H 7.226231 11.966851 3.298146 0.115868 H 10.490619 1.460842 6.852695 0.120279 H 8.599575 4.563896 5.198224 0.112164 H 7.797859 5.124283 7.235950 0.101337 H 8.327543 3.951236 9.165716 0.112969 H 6.267527 0.596176 14.453006 0.126525 H 8.657097 11.081118 15.694534 0.113417 H 6.889487 10.021744 16.682359 0.111826 H 4.757569 11.151162 16.793017 0.115868 H 10.490619 11.232469 6.642175 0.120279 H 8.599575 8.129415 8.296646 0.112164 H 7.797859 7.569028 6.258921 0.101336 H 8.327543 8.742075 4.329154 0.112969 H 6.267527 10.465757 26.031605 0.126525 H 8.657097 -0.019185 24.790077 0.113417 H 6.889487 1.040189 23.802253 0.111825 H 4.757569 -0.089229 23.691595 0.115868 C 2.475853 9.356583 18.747074 -0.040432 C 2.051627 9.653827 20.042582 -0.096668 C 2.340436 8.989726 21.173452 -0.027792 C 3.163723 7.841839 21.033105 -0.091439 C 3.619108 7.511005 19.823965 -0.097436 C 3.307529 8.210837 18.660707 -0.089145 C 2.075594 10.116879 17.589214 0.637808 C 1.889845 9.418190 22.555327 0.634416 C 6.672580 12.671868 11.346487 -0.025191 C 5.594038 12.085039 12.048220 -0.122486 C 4.332144 12.714467 12.005037 -0.022219 C 4.185941 0.393329 11.327594 -0.082993 C 5.211755 1.004657 10.712228 -0.099107 C 6.503608 0.343323 10.679841 -0.080745 C 8.032741 12.048307 11.449048 0.601399 C 3.224841 12.095563 12.790438 0.589284 C 2.475853 1.705350 21.737537 -0.040432 C 2.051627 1.408106 20.442030 -0.096668 C 2.340436 2.072207 19.311160 -0.027793 C 3.163723 3.220094 19.451506 -0.091439 C 3.619108 3.550928 20.660647 -0.097436 C 3.307529 2.851096 21.823905 -0.089145 C 2.075594 0.945054 22.895397 0.637808 C 1.889845 1.643743 17.929285 0.634416 C 6.672580 0.021443 2.148383 -0.025191 C 5.594038 0.608272 1.446650 -0.122486 C 4.332144 -0.021156 1.489834 -0.022218 C 4.185941 12.299982 2.167276 -0.082993 C 5.211755 11.688654 2.782642 -0.099107 C 6.503608 12.349988 2.815030 -0.080745 C 8.032741 0.645004 2.045822 0.601399 C 3.224841 0.597748 0.704432 0.589284 C 9.507947 2.521039 8.242667 -0.040433 C 9.932173 2.223795 6.947159 -0.096668 C 9.643364 2.887896 5.816289 -0.027793 C 8.820077 4.035783 5.956636 -0.091439 C 8.364692 4.366617 7.165776 -0.097436 C 8.676271 3.666785 8.329034 -0.089145 C 9.908206 1.760743 9.400527 0.637808 C 10.093955 2.459432 4.434414 0.634416 C 5.311220 -0.794246 15.643254 -0.025191 C 6.389762 -0.207417 14.941521 -0.122486 C 7.651656 -0.836845 14.984704 -0.022219 C 7.797859 11.484293 15.662147 -0.082993 C 6.772045 10.872965 16.277513 -0.099107 C 5.480192 11.534299 16.309900 -0.080745 C 3.951059 -0.170685 15.540693 0.601399 C 8.758959 -0.217941 14.199303 0.589284 C 9.507947 10.172272 5.252204 -0.040432 C 9.932173 10.469516 6.547711 -0.096668 C 9.643364 9.805415 7.678581 -0.027793 C 8.820077 8.657528 7.538235 -0.091439 C 8.364692 8.326694 6.329094 -0.097436 C 8.676271 9.026526 5.165836 -0.089145 C 9.908206 10.932568 4.094344 0.637808 C 10.093955 10.233879 9.060456 0.634416 C 5.311220 11.856179 24.841358 -0.025191 C 6.389762 11.269350 25.543091 -0.122486 C 7.651656 11.898778 25.499907 -0.022218 C 7.797859 -0.422360 24.822465 -0.082993 C 6.772045 0.188968 24.207099 -0.099107 C 5.480192 -0.472366 24.174711 -0.080745 C 3.951059 11.232618 24.943919 0.601399 C 8.758959 11.279874 26.285309 0.589284 O 1.324210 11.112604 17.721464 -0.519579 O 2.501019 9.701938 16.452946 -0.594274 O 1.151643 10.443314 22.536434 -0.549313 O 2.201424 8.760895 23.551248 -0.562722 O 8.148984 10.946649 12.086006 -0.547249 O 8.996239 12.663571 10.857973 -0.591632 O 3.484889 11.157195 13.586636 -0.549640 O 2.054023 12.592002 12.623102 -0.555718 O 11.436140 11.335616 12.042822 -0.831025 O 0.508113 11.314689 14.914531 -0.812532 O 1.324210 -0.050671 22.763148 -0.519579 O 2.501019 1.359995 24.031665 -0.594274 O 1.151643 0.618619 17.948178 -0.549313 O 2.201424 2.301038 16.933364 -0.562722 O 8.148984 1.746662 1.408864 -0.547248 O 8.996239 0.029740 2.636898 -0.591632 O 3.484889 -0.095262 26.897976 -0.549640 O 2.054023 0.101309 0.871769 -0.555718 O 11.436140 1.357695 1.452048 -0.831025 O 0.508113 -0.252756 25.570081 -0.812532 O 10.659590 0.765018 9.268277 -0.519579 O 9.482781 2.175684 10.536795 -0.594275 O 10.832157 1.434308 4.453307 -0.549313 O 9.782376 3.116727 3.438493 -0.562722 O 3.834816 0.930973 14.903735 -0.547248 O 2.987561 -0.785949 16.131768 -0.591631 O 8.498911 0.720427 13.403105 -0.549640 O 9.929777 -0.714380 14.366639 -0.555718 O 0.547660 0.542006 14.946919 -0.831025 O 11.475687 0.562933 12.075210 -0.812531 O 10.659590 11.928293 4.226593 -0.519579 O 9.482781 10.517627 2.958076 -0.594274 O 10.832157 11.259003 9.041563 -0.549314 O 9.782376 9.576584 10.056377 -0.562723 O 3.834816 10.130960 25.580877 -0.547248 O 2.987561 11.847882 24.352843 -0.591631 O 8.498911 11.972884 0.091765 -0.549640 O 9.929777 11.776313 26.117972 -0.555718 O 0.547660 10.519927 25.537693 -0.831023 O 11.475687 12.130378 1.419660 -0.812532 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 2.079069 10.234310 14.629519 0.992846 77.042251 0.16200400E+04 0.50149359E+05 15.475374 13.696712 0.002060 1.881979 0.998515 44.972069 124.475011 0.455647 0.434248 -1.111234 0.043045 -0.054857 0.005879 0.069977 -0.043537 0.015218 0.069279 -0.085523 -0.212189 -0.107576 -0.008081 0.115657 17.716415 16.370984 -0.185438 -0.578193 14.601613 -4.851201 22.176648 0.007974 2 Zn 9.908565 10.104022 11.973189 0.983230 73.359653 0.16163634E+04 0.49972905E+05 14.971253 13.664934 0.041639 1.893271 0.998692 44.932006 124.008573 0.457302 0.433219 -1.112655 -0.038145 -0.087764 0.024171 0.098700 0.076493 -0.039912 -0.071203 -0.178265 -0.095944 -0.104993 -0.061337 0.166330 16.593988 17.688933 -0.558404 1.962349 14.404459 2.841610 17.688571 0.002486 3 Zn 11.073750 12.718311 10.497660 1.071038 78.293462 0.15664697E+04 0.47964670E+05 15.533858 13.367032 0.063182 1.911053 0.998165 43.478452 118.709440 0.467657 0.427739 -1.118239 0.056723 0.015738 -0.023427 0.063356 -0.012226 -0.022273 -0.008551 0.185790 0.045819 -0.102201 0.009998 0.092203 18.320467 16.982286 -0.097394 5.099367 16.213652 0.539022 21.765463 0.053771 4 Zn 2.079069 0.827623 25.855092 0.992847 77.041967 0.16200324E+04 0.50149058E+05 15.475328 13.696672 0.002061 1.881979 0.998515 44.972013 124.474723 0.455648 0.434248 -1.111234 0.043046 0.054858 -0.005879 0.069977 0.043537 -0.015218 0.069279 -0.085523 -0.212191 -0.107576 -0.008081 0.115657 17.716360 16.370933 0.185439 0.578187 14.601566 -4.851186 22.176581 0.008015 5 Zn 9.908565 2.589289 1.521682 0.983229 73.359494 0.16163586E+04 0.49972713E+05 14.971217 13.664901 0.041642 1.893272 0.998692 44.932009 124.008469 0.457303 0.433218 -1.112656 -0.038145 0.087764 -0.024171 0.098700 -0.076493 0.039912 -0.071203 -0.178266 -0.095945 -0.104993 -0.061337 0.166331 16.593948 17.688891 0.558403 -1.962342 14.404423 2.841605 17.688531 0.002532 6 Zn 11.073750 -0.025000 2.997211 1.071037 78.293583 0.15664726E+04 0.47964785E+05 15.533878 13.367049 0.063181 1.911052 0.998165 43.478475 118.709556 0.467656 0.427740 -1.118238 0.056724 -0.015738 0.023427 0.063357 0.012226 0.022273 -0.008551 0.185792 0.045819 -0.102202 0.009998 0.092204 18.320491 16.982309 0.097398 -5.099373 16.213674 0.539019 21.765490 0.053773 7 Zn 9.904731 1.643312 12.360222 0.992847 77.042251 0.16200398E+04 0.50149354E+05 15.475381 13.696717 0.002057 1.881978 0.998515 44.972043 124.474965 0.455646 0.434249 -1.111234 -0.043046 0.054857 -0.005879 0.069977 -0.043538 0.015218 0.069279 -0.085522 -0.212188 -0.107576 -0.008081 0.115657 17.716424 16.370991 -0.185441 -0.578188 14.601618 -4.851205 22.176663 0.007976 8 Zn 2.075235 1.773600 15.016552 0.983229 73.359726 0.16163655E+04 0.49972984E+05 14.971258 13.664939 0.041642 1.893272 0.998692 44.932047 124.008696 0.457302 0.433219 -1.112655 0.038146 0.087763 -0.024169 0.098699 0.076494 -0.039913 -0.071202 -0.178263 -0.095948 -0.104993 -0.061336 0.166330 16.593994 17.688943 -0.558401 1.962351 14.404464 2.841612 17.688575 0.002485 9 Zn 0.910050 -0.840689 16.492081 1.071037 78.293413 0.15664687E+04 0.47964630E+05 15.533849 13.367027 0.063184 1.911053 0.998165 43.478444 118.709399 0.467657 0.427739 -1.118239 -0.056723 -0.015738 0.023427 0.063357 -0.012226 -0.022273 -0.008551 0.185791 0.045819 -0.102201 0.009998 0.092203 18.320456 16.982274 -0.097398 5.099361 16.213642 0.539015 21.765451 0.053767 10 Zn 9.904731 11.049999 1.134649 0.992847 77.042162 0.16200375E+04 0.50149258E+05 15.475357 13.696697 0.002059 1.881978 0.998515 44.972060 124.474930 0.455647 0.434248 -1.111234 -0.043045 -0.054857 0.005879 0.069977 0.043537 -0.015219 0.069279 -0.085524 -0.212188 -0.107576 -0.008081 0.115657 17.716396 16.370963 0.185440 0.578187 14.601595 -4.851197 22.176630 0.008017 11 Zn 2.075235 9.288333 25.468059 0.983229 73.359396 0.16163558E+04 0.49972605E+05 14.971202 13.664888 0.041644 1.893273 0.998692 44.931983 124.008358 0.457304 0.433218 -1.112656 0.038146 -0.087764 0.024170 0.098700 -0.076493 0.039913 -0.071203 -0.178266 -0.095950 -0.104993 -0.061338 0.166331 16.593931 17.688874 0.558403 -1.962340 14.404407 2.841603 17.688512 0.002530 12 Zn 0.910050 11.902622 23.992530 1.071037 78.293417 0.15664685E+04 0.47964622E+05 15.533847 13.367024 0.063185 1.911054 0.998165 43.478446 118.709385 0.467657 0.427739 -1.118239 -0.056723 0.015738 -0.023427 0.063356 0.012225 0.022273 -0.008552 0.185790 0.045819 -0.102200 0.009998 0.092202 18.320453 16.982272 0.097397 -5.099360 16.213642 0.539017 21.765446 0.053770 13 Zn 0.000000 -0.815689 13.494870 1.129869 91.302927 0.14787545E+04 0.45263322E+05 19.259980 14.461523 -0.256067 1.797031 0.999006 45.640398 130.447426 0.377305 0.530351 -1.044915 0.000000 -0.000000 -0.000000 0.000001 0.031561 -0.035565 -0.004380 -0.057782 0.201050 -0.082781 0.004733 0.078048 27.855056 39.941395 -1.467820 14.065846 14.287979 0.631887 29.335796 0.193659 14 Zn 0.000000 0.000000 0.000000 1.129868 91.302957 0.14787556E+04 0.45263362E+05 19.259984 14.461528 -0.256067 1.797031 0.999006 45.640419 130.447504 0.377305 0.530351 -1.044915 -0.000000 0.000000 0.000001 0.000001 -0.031561 0.035565 -0.004380 -0.057781 0.201050 -0.082780 0.004732 0.078048 27.855056 39.941384 1.467819 -14.065842 14.287982 0.631887 29.335801 0.193658 15 H 1.493181 10.416780 20.137046 0.120279 1.194611 0.91557375E+01 0.92116524E+02 1.789373 1.713815 -1.264807 2.276229 0.995939 3.532736 9.715674 0.506053 1.203000 -0.726626 -0.023911 0.032643 0.005783 0.040875 -0.008455 -0.000939 0.002536 -0.004971 -0.032374 -0.011133 -0.003341 0.014474 1.805625 1.636007 -0.379934 -0.065907 1.975686 0.031485 1.805183 0.000156 16 H 3.384225 7.313726 21.791517 0.112164 1.300060 0.96195101E+01 0.97220315E+02 1.851936 1.726845 -1.027409 2.385892 0.997723 3.408810 9.158450 0.521335 1.162479 -0.738646 0.010584 -0.023082 0.029849 0.039188 -0.011654 0.002802 -0.009542 -0.008389 0.009305 -0.014652 -0.002600 0.017252 1.912785 1.474372 -0.184818 0.132394 2.009742 -0.410289 2.254242 -0.000013 17 H 4.185941 6.753339 19.753791 0.101337 1.240845 0.86516085E+01 0.84756567E+02 1.765916 1.611418 -0.756993 2.504832 0.999512 3.282783 8.553038 0.555493 1.125514 -0.748098 0.022274 -0.028479 -0.001741 0.036197 -0.016881 -0.004113 -0.000028 -0.011328 0.029603 -0.023083 0.008825 0.014257 1.874243 1.679485 -0.532468 -0.059510 2.474239 0.020683 1.469005 0.000105 18 H 3.656257 7.926386 17.824025 0.112969 1.304480 0.97071342E+01 0.98007457E+02 1.835474 1.720021 -1.066743 2.367329 0.997686 3.359935 8.926723 0.530799 1.142899 -0.744219 0.016845 -0.013576 -0.034871 0.041038 -0.011480 -0.009415 0.006239 -0.005795 0.014644 -0.015123 -0.003120 0.018243 1.882699 1.568534 -0.135504 -0.311194 1.719323 0.138406 2.360239 -0.000029 19 H 5.716273 11.281446 12.536735 0.126525 1.285254 0.10527516E+02 0.11054363E+03 1.942029 1.891122 -1.378781 2.232247 0.993060 3.729618 10.750575 0.457882 1.273926 -0.710699 0.005401 -0.036438 0.022607 0.043220 -0.001222 0.001965 -0.009138 -0.020725 -0.011395 -0.009599 -0.006946 0.016545 1.943261 1.923007 -0.084852 -0.073174 2.047621 -0.327981 1.859154 -0.000040 20 H 3.326703 0.796504 11.295207 0.113418 1.280386 0.94484735E+01 0.95490312E+02 1.865709 1.735711 -0.975614 2.408168 0.998266 3.439847 9.377708 0.506855 1.195707 -0.730188 -0.036307 0.016370 -0.006153 0.040299 -0.010238 0.003807 -0.008805 0.002851 -0.029099 -0.014213 -0.003753 0.017966 1.944032 2.664969 -0.342386 -0.031656 1.628322 -0.093066 1.538804 -0.000039 21 H 5.094313 1.855878 10.307382 0.111825 1.218472 0.87639975E+01 0.85844746E+02 1.726057 1.613406 -0.816431 2.485459 0.999348 3.186595 8.210748 0.561408 1.113823 -0.752590 -0.007075 0.034998 -0.014713 0.038618 -0.004876 -0.006416 -0.013338 0.004158 -0.048062 -0.024138 0.010434 0.013704 1.758837 1.491708 -0.067027 -0.004891 2.160781 -0.472415 1.624023 -0.000001 22 H 7.226231 0.726460 10.196724 0.115868 1.186537 0.86126522E+01 0.86488455E+02 1.875560 1.732260 -1.188023 2.313333 0.995929 3.691160 10.595253 0.466836 1.306533 -0.702314 0.031694 0.014645 -0.021858 0.041192 0.000686 -0.011241 -0.008399 0.000067 -0.000108 -0.013713 -0.000650 0.014362 1.976739 2.388601 0.359174 -0.538387 1.689673 -0.342601 1.851943 0.000015 23 H 1.493181 0.645153 20.347566 0.120279 1.194611 0.91557352E+01 0.92116501E+02 1.789374 1.713815 -1.264807 2.276229 0.995939 3.532736 9.715676 0.506053 1.203001 -0.726626 -0.023911 -0.032643 -0.005783 0.040875 0.008455 0.000939 0.002536 -0.004971 -0.032374 -0.011133 -0.003342 0.014474 1.805626 1.636007 0.379934 0.065907 1.975686 0.031485 1.805183 0.000156 24 H 3.384225 3.748207 18.693095 0.112164 1.300055 0.96194621E+01 0.97219662E+02 1.851926 1.726837 -1.027409 2.385892 0.997723 3.408807 9.158420 0.521338 1.162474 -0.738647 0.010584 0.023082 -0.029849 0.039188 0.011654 -0.002802 -0.009542 -0.008389 0.009305 -0.014652 -0.002600 0.017252 1.912775 1.474366 0.184817 -0.132393 2.009732 -0.410285 2.254228 -0.000021 25 H 4.185941 4.308594 20.730820 0.101336 1.240848 0.86516354E+01 0.84756910E+02 1.765920 1.611422 -0.756993 2.504831 0.999512 3.282787 8.553057 0.555492 1.125516 -0.748097 0.022274 0.028479 0.001741 0.036197 0.016881 0.004113 -0.000028 -0.011328 0.029603 -0.023083 0.008826 0.014257 1.874248 1.679489 0.532470 0.059510 2.474247 0.020682 1.469009 0.000108 26 H 3.656257 3.135547 22.660587 0.112969 1.304484 0.97071730E+01 0.98007988E+02 1.835482 1.720028 -1.066743 2.367329 0.997686 3.359937 8.926747 0.530796 1.142903 -0.744218 0.016845 0.013576 0.034871 0.041038 0.011480 0.009415 0.006239 -0.005795 0.014644 -0.015123 -0.003120 0.018243 1.882707 1.568540 0.135505 0.311196 1.719330 0.138407 2.360250 -0.000015 27 H 5.716273 1.411865 0.958136 0.126525 1.285255 0.10527532E+02 0.11054386E+03 1.942032 1.891125 -1.378782 2.232247 0.993060 3.729621 10.750594 0.457881 1.273928 -0.710699 0.005401 0.036438 -0.022607 0.043220 0.001222 -0.001965 -0.009138 -0.020725 -0.011395 -0.009599 -0.006946 0.016545 1.943264 1.923010 0.084853 0.073175 2.047625 -0.327982 1.859157 -0.000033 28 H 3.326703 11.896807 2.199664 0.113418 1.280385 0.94484615E+01 0.95490134E+02 1.865705 1.735708 -0.975615 2.408167 0.998266 3.439846 9.377694 0.506856 1.195704 -0.730189 -0.036307 -0.016370 0.006153 0.040299 0.010238 -0.003807 -0.008805 0.002851 -0.029099 -0.014213 -0.003753 0.017966 1.944028 2.664963 0.342385 0.031655 1.628319 -0.093066 1.538802 -0.000033 29 H 5.094313 10.837433 3.187488 0.111825 1.218473 0.87640142E+01 0.85844954E+02 1.726059 1.613407 -0.816431 2.485459 0.999348 3.186598 8.210759 0.561407 1.113823 -0.752590 -0.007075 -0.034998 0.014713 0.038618 0.004876 0.006416 -0.013338 0.004158 -0.048062 -0.024138 0.010434 0.013705 1.758839 1.491709 0.067027 0.004891 2.160784 -0.472416 1.624024 0.000015 30 H 7.226231 11.966851 3.298146 0.115868 1.186536 0.86126470E+01 0.86488391E+02 1.875559 1.732259 -1.188023 2.313333 0.995929 3.691160 10.595253 0.466836 1.306533 -0.702314 0.031694 -0.014645 0.021858 0.041192 -0.000686 0.011241 -0.008399 0.000067 -0.000108 -0.013713 -0.000650 0.014362 1.976738 2.388601 -0.359174 0.538386 1.689673 -0.342600 1.851942 0.000015 31 H 10.490619 1.460842 6.852695 0.120279 1.194612 0.91557462E+01 0.92116640E+02 1.789375 1.713816 -1.264808 2.276229 0.995939 3.532738 9.715683 0.506053 1.203000 -0.726626 0.023911 -0.032643 -0.005783 0.040875 -0.008455 -0.000939 0.002536 -0.004971 -0.032374 -0.011133 -0.003342 0.014474 1.805627 1.636008 -0.379934 -0.065907 1.975688 0.031485 1.805184 0.000157 32 H 8.599575 4.563896 5.198224 0.112164 1.300059 0.96195075E+01 0.97220276E+02 1.851935 1.726845 -1.027409 2.385892 0.997723 3.408810 9.158448 0.521335 1.162479 -0.738646 -0.010584 0.023081 -0.029849 0.039188 -0.011654 0.002802 -0.009542 -0.008389 0.009305 -0.014652 -0.002600 0.017252 1.912784 1.474371 -0.184818 0.132394 2.009741 -0.410288 2.254241 -0.000011 33 H 7.797859 5.124283 7.235950 0.101337 1.240847 0.86516269E+01 0.84756804E+02 1.765919 1.611421 -0.756993 2.504832 0.999512 3.282785 8.553050 0.555492 1.125515 -0.748097 -0.022274 0.028479 0.001741 0.036197 -0.016881 -0.004113 -0.000028 -0.011328 0.029603 -0.023083 0.008825 0.014257 1.874247 1.679488 -0.532469 -0.059510 2.474245 0.020683 1.469008 0.000109 34 H 8.327543 3.951236 9.165716 0.112969 1.304484 0.97071723E+01 0.98007967E+02 1.835480 1.720026 -1.066744 2.367328 0.997686 3.359939 8.926748 0.530797 1.142901 -0.744219 -0.016845 0.013576 0.034871 0.041038 -0.011480 -0.009415 0.006239 -0.005795 0.014644 -0.015123 -0.003120 0.018243 1.882705 1.568539 -0.135505 -0.311196 1.719329 0.138406 2.360248 -0.000028 35 H 6.267527 0.596176 14.453006 0.126525 1.285253 0.10527501E+02 0.11054341E+03 1.942026 1.891119 -1.378782 2.232247 0.993060 3.729616 10.750560 0.457883 1.273924 -0.710700 -0.005401 0.036438 -0.022607 0.043220 -0.001222 0.001965 -0.009138 -0.020725 -0.011395 -0.009599 -0.006946 0.016545 1.943258 1.923004 -0.084852 -0.073174 2.047618 -0.327981 1.859151 -0.000041 36 H 8.657097 11.081118 15.694534 0.113417 1.280386 0.94484694E+01 0.95490238E+02 1.865707 1.735710 -0.975615 2.408167 0.998266 3.439846 9.377697 0.506856 1.195705 -0.730189 0.036307 -0.016370 0.006153 0.040299 -0.010238 0.003807 -0.008805 0.002851 -0.029099 -0.014213 -0.003753 0.017966 1.944030 2.664966 -0.342386 -0.031656 1.628320 -0.093066 1.538803 -0.000041 37 H 6.889487 10.021744 16.682359 0.111826 1.218465 0.87639338E+01 0.85843928E+02 1.726046 1.613396 -0.816431 2.485459 0.999348 3.186590 8.210714 0.561411 1.113818 -0.752591 0.007075 -0.034998 0.014713 0.038618 -0.004876 -0.006416 -0.013338 0.004158 -0.048062 -0.024138 0.010434 0.013705 1.758826 1.491699 -0.067027 -0.004891 2.160766 -0.472410 1.624013 -0.000004 38 H 4.757569 11.151162 16.793017 0.115868 1.186537 0.86126554E+01 0.86488492E+02 1.875560 1.732260 -1.188023 2.313333 0.995929 3.691160 10.595252 0.466836 1.306533 -0.702314 -0.031694 -0.014645 0.021858 0.041192 0.000686 -0.011241 -0.008399 0.000067 -0.000108 -0.013713 -0.000650 0.014362 1.976739 2.388601 0.359174 -0.538387 1.689673 -0.342601 1.851943 0.000014 39 H 10.490619 11.232469 6.642175 0.120279 1.194612 0.91557409E+01 0.92116576E+02 1.789374 1.713816 -1.264807 2.276229 0.995939 3.532737 9.715681 0.506053 1.203001 -0.726626 0.023911 0.032643 0.005783 0.040875 0.008455 0.000939 0.002536 -0.004971 -0.032374 -0.011133 -0.003342 0.014474 1.805627 1.636008 0.379934 0.065908 1.975687 0.031485 1.805184 0.000157 40 H 8.599575 8.129415 8.296646 0.112164 1.300057 0.96194904E+01 0.97220063E+02 1.851933 1.726843 -1.027409 2.385892 0.997723 3.408809 9.158444 0.521335 1.162479 -0.738646 -0.010584 -0.023082 0.029849 0.039188 0.011654 -0.002802 -0.009542 -0.008389 0.009305 -0.014652 -0.002600 0.017252 1.912782 1.474370 0.184818 -0.132394 2.009739 -0.410288 2.254238 -0.000019 41 H 7.797859 7.569028 6.258921 0.101336 1.240850 0.86516527E+01 0.84757136E+02 1.765924 1.611425 -0.756994 2.504831 0.999512 3.282788 8.553067 0.555491 1.125518 -0.748097 -0.022274 -0.028479 -0.001741 0.036197 0.016881 0.004113 -0.000028 -0.011328 0.029603 -0.023083 0.008826 0.014257 1.874252 1.679492 0.532471 0.059510 2.474253 0.020682 1.469011 0.000112 42 H 8.327543 8.742075 4.329154 0.112969 1.304486 0.97071847E+01 0.98008137E+02 1.835483 1.720029 -1.066744 2.367329 0.997686 3.359939 8.926754 0.530796 1.142903 -0.744218 -0.016845 -0.013576 -0.034872 0.041038 0.011480 0.009415 0.006239 -0.005795 0.014644 -0.015123 -0.003120 0.018243 1.882708 1.568541 0.135505 0.311197 1.719331 0.138407 2.360252 -0.000014 43 H 6.267527 10.465757 26.031605 0.126525 1.285255 0.10527528E+02 0.11054380E+03 1.942032 1.891124 -1.378782 2.232247 0.993060 3.729620 10.750591 0.457881 1.273928 -0.710699 -0.005401 -0.036438 0.022607 0.043220 0.001222 -0.001965 -0.009138 -0.020725 -0.011395 -0.009599 -0.006946 0.016545 1.943264 1.923010 0.084853 0.073175 2.047625 -0.327982 1.859156 -0.000034 44 H 8.657097 -0.019185 24.790077 0.113417 1.280385 0.94484589E+01 0.95490102E+02 1.865705 1.735708 -0.975614 2.408168 0.998266 3.439846 9.377694 0.506856 1.195704 -0.730189 0.036307 0.016370 -0.006153 0.040299 0.010238 -0.003807 -0.008805 0.002851 -0.029099 -0.014213 -0.003753 0.017966 1.944028 2.664963 0.342385 0.031655 1.628319 -0.093066 1.538802 -0.000035 45 H 6.889487 1.040189 23.802253 0.111825 1.218477 0.87640473E+01 0.85845382E+02 1.726065 1.613412 -0.816431 2.485459 0.999348 3.186600 8.210776 0.561405 1.113826 -0.752589 0.007075 0.034998 -0.014713 0.038618 0.004876 0.006416 -0.013338 0.004158 -0.048062 -0.024138 0.010434 0.013704 1.758845 1.491714 0.067028 0.004891 2.160792 -0.472419 1.624030 0.000012 46 H 4.757569 -0.089229 23.691595 0.115868 1.186536 0.86126478E+01 0.86488404E+02 1.875560 1.732260 -1.188023 2.313333 0.995929 3.691160 10.595254 0.466836 1.306533 -0.702314 -0.031694 0.014645 -0.021858 0.041192 -0.000686 0.011241 -0.008399 0.000067 -0.000108 -0.013713 -0.000650 0.014362 1.976739 2.388601 -0.359173 0.538387 1.689673 -0.342600 1.851942 0.000015 47 C 2.475853 9.356583 18.747074 -0.040432 42.320816 0.42683422E+03 0.98916998E+04 10.433343 6.791201 0.080691 2.032634 0.999322 26.929703 74.449104 0.652273 0.405196 -1.082019 0.007759 -0.014458 0.041756 0.044864 -0.001359 -0.008166 0.008504 -0.001240 -0.004378 -0.011610 -0.000655 0.012265 14.282518 7.127677 -3.257599 0.913659 12.510290 -6.346178 23.209587 0.002980 48 C 2.051627 9.653827 20.042582 -0.096668 36.739864 0.42058369E+03 0.98523787E+04 9.753005 6.950248 -0.172573 1.918181 0.999370 29.408256 85.692884 0.607069 0.430704 -1.050335 0.023717 -0.026695 -0.010939 0.037347 0.017926 0.005515 0.021049 0.013591 -0.187354 -0.067301 0.014439 0.052862 12.350966 6.189847 -1.816288 -0.887805 8.569493 -2.223533 22.293557 -0.000293 49 C 2.340436 8.989726 21.173452 -0.027792 39.384966 0.41870842E+03 0.96522372E+04 9.945722 6.725436 0.111699 2.045262 0.999291 26.709027 73.528742 0.655887 0.405098 -1.082604 0.009170 -0.003873 -0.038500 0.039766 -0.006623 0.000108 0.001309 -0.001095 -0.065452 -0.021873 0.004299 0.017574 13.131059 6.843276 -3.057421 -2.341992 10.470257 1.731374 22.079645 0.003957 50 C 3.163723 7.841839 21.033105 -0.091439 32.121057 0.41218381E+03 0.95846327E+04 8.831989 6.826151 0.023861 1.982596 0.999713 29.046222 83.685786 0.621340 0.423928 -1.056972 -0.007402 0.017667 -0.015503 0.024642 0.012231 0.024511 -0.022068 0.006698 -0.031993 -0.041790 0.015987 0.025803 10.049601 6.343816 -3.141232 -1.619861 10.867983 0.941061 12.937004 0.000221 51 C 3.619108 7.511005 19.823965 -0.097436 32.385106 0.39429358E+03 0.90472885E+04 8.787304 6.601516 0.142667 2.020808 0.999808 28.626870 81.335666 0.644034 0.414476 -1.065319 -0.017876 0.029017 -0.003749 0.034287 -0.030426 -0.002259 0.002771 -0.021552 -0.024238 -0.028241 -0.008361 0.036602 10.253116 6.258523 -2.992833 -0.793206 11.282498 -1.287716 13.218327 0.000386 52 C 3.307529 8.210837 18.660707 -0.089145 33.315493 0.42710627E+03 0.99868792E+04 8.987104 6.894334 0.078319 1.994966 0.999663 29.057744 83.039711 0.627671 0.417330 -1.064678 -0.006157 0.003233 0.026644 0.027537 0.007656 -0.019517 0.022161 0.013169 0.015392 -0.034034 0.005836 0.028198 10.410631 6.464111 -3.097273 0.085059 11.549412 -3.174427 13.218369 -0.000059 53 C 2.075594 10.116879 17.589214 0.637808 25.093805 0.24758805E+03 0.51145987E+04 8.015356 5.629438 -0.169482 2.008852 0.999480 21.908595 61.282645 0.617721 0.479989 -1.015409 -0.009406 0.033331 -0.059142 0.068537 0.066365 -0.002978 0.020908 0.054831 -0.144866 -0.067274 -0.029263 0.096537 10.250253 5.903185 -2.369668 0.840549 9.537249 -4.497948 15.310327 0.000155 54 C 1.889845 9.418190 22.555327 0.634416 23.309820 0.24726192E+03 0.50972551E+04 7.606053 5.615656 -0.113477 2.029615 0.999266 21.784569 60.525606 0.621229 0.478272 -1.018098 -0.017693 0.015315 0.060596 0.064958 0.068970 0.019784 -0.004942 0.058894 -0.197702 -0.074008 -0.035031 0.109039 9.328290 5.402120 -1.949347 -1.431427 7.580148 1.867268 15.002601 -0.000017 55 C 6.672580 12.671868 11.346487 -0.025191 36.624024 0.44119985E+03 0.10361996E+05 9.638239 7.004086 -0.097941 1.975488 0.998889 27.481595 77.761015 0.625459 0.416964 -1.068869 -0.040068 0.020625 0.008877 0.045931 0.004166 -0.011285 0.006343 -0.007718 0.014082 -0.016055 0.003228 0.012827 12.332789 20.668909 -1.738667 -3.276426 8.426546 -2.195693 7.902912 0.000985 56 C 5.594038 12.085039 12.048220 -0.122486 37.008961 0.47501180E+03 0.11491506E+05 9.910429 7.424707 -0.200674 1.902754 0.999161 30.648551 91.284174 0.581766 0.435197 -1.045756 0.007356 0.022282 -0.006265 0.024287 0.006775 0.017260 0.014902 -0.075774 0.041676 -0.049620 0.007506 0.042114 12.716219 22.041646 -0.390641 -4.858887 7.578569 -1.677743 8.528443 0.000093 57 C 4.332144 12.714467 12.005037 -0.022219 38.420599 0.44156295E+03 0.10366263E+05 9.962048 7.006715 -0.082809 1.981438 0.999006 27.385927 77.318501 0.625762 0.416934 -1.069547 0.029057 0.028915 -0.023946 0.047474 0.000146 0.015957 0.002403 0.014953 0.000094 -0.013207 -0.007017 0.020224 13.224666 21.257108 1.077399 -5.568868 8.745158 -3.266659 9.671734 0.003565 58 C 4.185941 0.393329 11.327594 -0.082993 31.411915 0.40360826E+03 0.93563250E+04 8.740215 6.782452 -0.063601 1.958416 0.999588 28.967238 83.923032 0.618182 0.427410 -1.052524 0.018734 -0.021203 0.001105 0.028315 -0.020626 0.028014 0.020139 0.014396 0.005522 -0.045961 0.013714 0.032247 9.963239 13.689369 0.956092 -2.970046 8.307222 -3.249685 7.893127 -0.000302 59 C 5.211755 1.004657 10.712228 -0.099107 31.771790 0.40169697E+03 0.92273150E+04 8.585392 6.599271 0.291647 2.067669 0.999772 28.461384 79.977248 0.655850 0.406560 -1.074274 0.013851 -0.023472 0.014544 0.030892 -0.015599 0.002830 -0.025931 -0.003112 -0.062887 -0.035812 0.000764 0.035048 9.793488 13.586586 -0.049932 -2.662713 8.627196 -2.796288 7.166682 0.000089 60 C 6.503608 0.343323 10.679841 -0.080745 32.579481 0.44897185E+03 0.10682782E+05 9.041095 7.201835 -0.057612 1.959639 0.999459 29.453232 86.291395 0.594213 0.433210 -1.049574 -0.021322 -0.002475 0.017613 0.027766 0.024635 -0.008725 0.017057 0.019123 0.051258 -0.041177 0.017034 0.024143 10.210189 14.572354 -1.241116 -2.158534 8.477380 -2.690818 7.580832 -0.000242 61 C 8.032741 12.048307 11.449048 0.601399 22.924393 0.27175960E+03 0.57641184E+04 7.592155 5.936866 -0.184492 1.994647 0.999213 22.911931 65.604700 0.593741 0.486363 -1.008919 0.056399 -0.031433 0.014115 0.066092 0.029219 0.011272 0.053634 -0.062738 0.201088 -0.077143 -0.022649 0.099791 9.056139 14.152319 -1.569039 -1.722648 7.080249 -1.215169 5.935848 -0.000638 62 C 3.224841 12.095563 12.790438 0.589284 25.195539 0.26696086E+03 0.56365409E+04 8.057300 5.852729 -0.202799 1.983532 0.999276 23.023306 65.749239 0.602893 0.481172 -1.011742 -0.034937 -0.036359 0.041556 0.065342 -0.000488 0.035899 0.071450 -0.057626 0.097806 -0.073407 -0.026384 0.099791 10.350741 16.167786 0.699533 -2.785569 6.571129 -2.607819 8.313308 -0.001687 63 C 2.475853 1.705350 21.737537 -0.040432 42.320817 0.42683412E+03 0.98916975E+04 10.433343 6.791201 0.080691 2.032634 0.999322 26.929707 74.449128 0.652272 0.405196 -1.082019 0.007759 0.014458 -0.041756 0.044864 0.001359 0.008167 0.008504 -0.001240 -0.004378 -0.011610 -0.000655 0.012266 14.282518 7.127678 3.257600 -0.913651 12.510288 -6.346168 23.209589 0.002982 64 C 2.051627 1.408106 20.442030 -0.096668 36.739884 0.42058367E+03 0.98523789E+04 9.753010 6.950249 -0.172574 1.918181 0.999370 29.408263 85.692928 0.607069 0.430705 -1.050335 0.023717 0.026695 0.010939 0.037347 -0.017926 -0.005515 0.021049 0.013591 -0.187354 -0.067300 0.014439 0.052862 12.350975 6.189850 1.816288 0.887809 8.569496 -2.223533 22.293578 -0.000291 65 C 2.340436 2.072207 19.311160 -0.027793 39.384977 0.41870849E+03 0.96522392E+04 9.945725 6.725437 0.111698 2.045262 0.999291 26.709030 73.528755 0.655887 0.405098 -1.082604 0.009170 0.003873 0.038500 0.039766 0.006623 -0.000108 0.001309 -0.001095 -0.065452 -0.021873 0.004299 0.017574 13.131064 6.843277 3.057420 2.341992 10.470255 1.731370 22.079661 0.003956 66 C 3.163723 3.220094 19.451506 -0.091439 32.121048 0.41218393E+03 0.95846354E+04 8.831987 6.826152 0.023861 1.982596 0.999713 29.046223 83.685768 0.621340 0.423928 -1.056972 -0.007402 -0.017667 0.015503 0.024642 -0.012231 -0.024511 -0.022069 0.006698 -0.031994 -0.041790 0.015987 0.025803 10.049597 6.343816 3.141232 1.619860 10.867983 0.941064 12.936992 0.000214 67 C 3.619108 3.550928 20.660647 -0.097436 32.385103 0.39429369E+03 0.90472916E+04 8.787305 6.601517 0.142667 2.020808 0.999808 28.626868 81.335668 0.644033 0.414476 -1.065319 -0.017876 -0.029017 0.003749 0.034286 0.030426 0.002258 0.002771 -0.021552 -0.024238 -0.028241 -0.008361 0.036602 10.253116 6.258524 2.992835 0.793202 11.282503 -1.287722 13.218321 0.000388 68 C 3.307529 2.851096 21.823905 -0.089145 33.315487 0.42710618E+03 0.99868772E+04 8.987104 6.894333 0.078320 1.994967 0.999663 29.057743 83.039731 0.627671 0.417330 -1.064678 -0.006157 -0.003233 -0.026644 0.027537 -0.007656 0.019517 0.022161 0.013169 0.015393 -0.034034 0.005836 0.028198 10.410630 6.464113 3.097275 -0.085053 11.549411 -3.174418 13.218367 -0.000048 69 C 2.075594 0.945054 22.895397 0.637808 25.093809 0.24758804E+03 0.51145985E+04 8.015357 5.629438 -0.169482 2.008852 0.999480 21.908595 61.282646 0.617721 0.479989 -1.015409 -0.009406 -0.033331 0.059142 0.068537 -0.066365 0.002978 0.020908 0.054830 -0.144866 -0.067274 -0.029263 0.096537 10.250255 5.903185 2.369670 -0.840552 9.537252 -4.497952 15.310329 0.000159 70 C 1.889845 1.643743 17.929285 0.634416 23.309815 0.24726186E+03 0.50972534E+04 7.606051 5.615655 -0.113477 2.029615 0.999266 21.784568 60.525600 0.621229 0.478272 -1.018098 -0.017693 -0.015315 -0.060596 0.064958 -0.068970 -0.019784 -0.004941 0.058894 -0.197701 -0.074008 -0.035031 0.109039 9.328289 5.402120 1.949346 1.431427 7.580145 1.867266 15.002602 -0.000021 71 C 6.672580 0.021443 2.148383 -0.025191 36.624025 0.44120000E+03 0.10362000E+05 9.638239 7.004087 -0.097941 1.975488 0.998889 27.481595 77.761011 0.625459 0.416964 -1.068869 -0.040068 -0.020625 -0.008877 0.045930 -0.004166 0.011285 0.006343 -0.007718 0.014081 -0.016055 0.003228 0.012827 12.332786 20.668902 1.738665 3.276425 8.426544 -2.195695 7.902913 0.000986 72 C 5.594038 0.608272 1.446650 -0.122486 37.008926 0.47501143E+03 0.11491495E+05 9.910421 7.424703 -0.200673 1.902754 0.999161 30.648549 91.284167 0.581766 0.435197 -1.045756 0.007356 -0.022282 0.006265 0.024287 -0.006775 -0.017260 0.014902 -0.075774 0.041676 -0.049620 0.007506 0.042114 12.716206 22.041617 0.390644 4.858876 7.578567 -1.677743 8.528435 0.000101 73 C 4.332144 -0.021156 1.489834 -0.022218 38.420580 0.44156289E+03 0.10366261E+05 9.962044 7.006713 -0.082810 1.981438 0.999006 27.385926 77.318489 0.625762 0.416934 -1.069547 0.029057 -0.028915 0.023946 0.047474 -0.000146 -0.015957 0.002403 0.014953 0.000094 -0.013207 -0.007017 0.020224 13.224656 21.257084 -1.077395 5.568857 8.745157 -3.266659 9.671727 0.003566 74 C 4.185941 12.299982 2.167276 -0.082993 31.411919 0.40360826E+03 0.93563248E+04 8.740215 6.782453 -0.063600 1.958416 0.999588 28.967241 83.923038 0.618182 0.427410 -1.052524 0.018734 0.021203 -0.001105 0.028315 0.020626 -0.028014 0.020139 0.014396 0.005522 -0.045961 0.013714 0.032247 9.963239 13.689364 -0.956093 2.970043 8.307226 -3.249688 7.893128 -0.000295 75 C 5.211755 11.688654 2.782642 -0.099107 31.771799 0.40169710E+03 0.92273192E+04 8.585395 6.599274 0.291646 2.067669 0.999772 28.461389 79.977281 0.655850 0.406560 -1.074274 0.013851 0.023472 -0.014545 0.030892 0.015599 -0.002830 -0.025931 -0.003112 -0.062887 -0.035812 0.000764 0.035048 9.793491 13.586589 0.049931 2.662715 8.627200 -2.796289 7.166684 0.000101 76 C 6.503608 12.349988 2.815030 -0.080745 32.579476 0.44897183E+03 0.10682782E+05 9.041095 7.201835 -0.057612 1.959639 0.999459 29.453232 86.291400 0.594213 0.433210 -1.049574 -0.021322 0.002475 -0.017613 0.027766 -0.024635 0.008725 0.017057 0.019123 0.051258 -0.041177 0.017034 0.024143 10.210188 14.572353 1.241114 2.158535 8.477378 -2.690817 7.580832 -0.000240 77 C 8.032741 0.645004 2.045822 0.601399 22.924392 0.27175966E+03 0.57641200E+04 7.592155 5.936866 -0.184492 1.994647 0.999213 22.911930 65.604697 0.593741 0.486363 -1.008919 0.056399 0.031433 -0.014115 0.066092 -0.029219 -0.011272 0.053634 -0.062738 0.201089 -0.077143 -0.022649 0.099791 9.056138 14.152314 1.569039 1.722650 7.080248 -1.215170 5.935850 -0.000637 78 C 3.224841 0.597748 0.704432 0.589284 25.195527 0.26696084E+03 0.56365403E+04 8.057297 5.852729 -0.202799 1.983532 0.999276 23.023308 65.749244 0.602893 0.481172 -1.011742 -0.034937 0.036359 -0.041556 0.065342 0.000488 -0.035899 0.071450 -0.057626 0.097806 -0.073407 -0.026384 0.099791 10.350734 16.167769 -0.699529 2.785560 6.571128 -2.607818 8.313305 -0.001682 79 C 9.507947 2.521039 8.242667 -0.040433 42.320851 0.42683450E+03 0.98917086E+04 10.433351 6.791205 0.080690 2.032634 0.999322 26.929712 74.449156 0.652272 0.405196 -1.082019 -0.007759 0.014458 -0.041756 0.044864 -0.001359 -0.008166 0.008504 -0.001240 -0.004378 -0.011610 -0.000655 0.012266 14.282531 7.127683 -3.257603 0.913659 12.510301 -6.346184 23.209608 0.002981 80 C 9.932173 2.223795 6.947159 -0.096668 36.739883 0.42058388E+03 0.98523849E+04 9.753010 6.950250 -0.172574 1.918181 0.999370 29.408264 85.692930 0.607069 0.430705 -1.050335 -0.023717 0.026695 0.010939 0.037347 0.017926 0.005515 0.021049 0.013590 -0.187354 -0.067300 0.014439 0.052862 12.350972 6.189850 -1.816289 -0.887807 8.569497 -2.223533 22.293570 -0.000290 81 C 9.643364 2.887896 5.816289 -0.027793 39.384979 0.41870853E+03 0.96522403E+04 9.945725 6.725437 0.111699 2.045262 0.999291 26.709031 73.528758 0.655887 0.405098 -1.082604 -0.009170 0.003873 0.038500 0.039766 -0.006623 0.000108 0.001309 -0.001095 -0.065452 -0.021873 0.004299 0.017574 13.131064 6.843278 -3.057422 -2.341994 10.470259 1.731375 22.079654 0.003959 82 C 8.820077 4.035783 5.956636 -0.091439 32.121057 0.41218378E+03 0.95846316E+04 8.831988 6.826150 0.023861 1.982596 0.999713 29.046222 83.685777 0.621340 0.423928 -1.056972 0.007402 -0.017667 0.015503 0.024642 0.012231 0.024511 -0.022068 0.006698 -0.031993 -0.041790 0.015987 0.025803 10.049600 6.343815 -3.141232 -1.619861 10.867982 0.941062 12.937003 0.000225 83 C 8.364692 4.366617 7.165776 -0.097436 32.385110 0.39429357E+03 0.90472884E+04 8.787305 6.601515 0.142667 2.020808 0.999808 28.626873 81.335683 0.644034 0.414475 -1.065319 0.017876 -0.029017 0.003749 0.034287 -0.030426 -0.002259 0.002771 -0.021552 -0.024238 -0.028241 -0.008361 0.036602 10.253118 6.258523 -2.992835 -0.793206 11.282502 -1.287718 13.218328 0.000390 84 C 8.676271 3.666785 8.329034 -0.089145 33.315514 0.42710650E+03 0.99868872E+04 8.987111 6.894337 0.078319 1.994966 0.999663 29.057754 83.039783 0.627671 0.417331 -1.064678 0.006157 -0.003233 -0.026644 0.027537 0.007656 -0.019517 0.022161 0.013169 0.015393 -0.034034 0.005836 0.028198 10.410640 6.464116 -3.097277 0.085058 11.549422 -3.174430 13.218382 -0.000056 85 C 9.908206 1.760743 9.400527 0.637808 25.093802 0.24758799E+03 0.51145976E+04 8.015356 5.629438 -0.169482 2.008852 0.999480 21.908596 61.282656 0.617721 0.479989 -1.015409 0.009406 -0.033332 0.059142 0.068537 0.066365 -0.002978 0.020908 0.054830 -0.144866 -0.067274 -0.029263 0.096537 10.250254 5.903185 -2.369669 0.840550 9.537250 -4.497949 15.310327 0.000157 86 C 10.093955 2.459432 4.434414 0.634416 23.309823 0.24726195E+03 0.50972557E+04 7.606053 5.615656 -0.113477 2.029615 0.999266 21.784571 60.525609 0.621229 0.478272 -1.018098 0.017693 -0.015316 -0.060596 0.064958 0.068970 0.019784 -0.004942 0.058893 -0.197702 -0.074008 -0.035031 0.109039 9.328290 5.402120 -1.949347 -1.431427 7.580148 1.867268 15.002603 -0.000015 87 C 5.311220 -0.794246 15.643254 -0.025191 36.624020 0.44119984E+03 0.10361996E+05 9.638237 7.004086 -0.097941 1.975488 0.998889 27.481595 77.761009 0.625460 0.416964 -1.068869 0.040068 -0.020625 -0.008876 0.045930 0.004166 -0.011285 0.006343 -0.007718 0.014082 -0.016055 0.003228 0.012827 12.332785 20.668902 -1.738666 -3.276424 8.426543 -2.195693 7.902911 0.000985 88 C 6.389762 -0.207417 14.941521 -0.122486 37.008949 0.47501166E+03 0.11491501E+05 9.910424 7.424704 -0.200674 1.902754 0.999161 30.648546 91.284130 0.581766 0.435196 -1.045756 -0.007356 -0.022282 0.006265 0.024287 0.006775 0.017260 0.014902 -0.075774 0.041676 -0.049620 0.007506 0.042114 12.716213 22.041634 -0.390640 -4.858885 7.578564 -1.677742 8.528440 0.000092 89 C 7.651656 -0.836845 14.984704 -0.022219 38.420577 0.44156275E+03 0.10366256E+05 9.962043 7.006712 -0.082809 1.981439 0.999006 27.385920 77.318459 0.625762 0.416934 -1.069547 -0.029057 -0.028915 0.023946 0.047474 0.000146 0.015957 0.002403 0.014953 0.000095 -0.013207 -0.007017 0.020224 13.224657 21.257093 1.077398 -5.568864 8.745151 -3.266656 9.671727 0.003564 90 C 7.797859 11.484293 15.662147 -0.082993 31.411892 0.40360795E+03 0.93563156E+04 8.740209 6.782449 -0.063600 1.958416 0.999588 28.967226 83.922970 0.618182 0.427410 -1.052524 -0.018734 0.021203 -0.001105 0.028315 -0.020626 0.028014 0.020139 0.014396 0.005522 -0.045961 0.013714 0.032247 9.963231 13.689360 0.956088 -2.970041 8.307214 -3.249680 7.893120 -0.000305 91 C 6.772045 10.872965 16.277513 -0.099107 31.771790 0.40169709E+03 0.92273178E+04 8.585392 6.599273 0.291647 2.067669 0.999772 28.461379 79.977213 0.655850 0.406560 -1.074274 -0.013851 0.023472 -0.014544 0.030892 -0.015600 0.002830 -0.025931 -0.003112 -0.062887 -0.035812 0.000764 0.035048 9.793487 13.586591 -0.049932 -2.662714 8.627188 -2.796283 7.166681 0.000087 92 C 5.480192 11.534299 16.309900 -0.080745 32.579476 0.44897179E+03 0.10682780E+05 9.041094 7.201834 -0.057612 1.959639 0.999459 29.453231 86.291388 0.594213 0.433210 -1.049574 0.021322 0.002475 -0.017613 0.027766 0.024635 -0.008725 0.017057 0.019123 0.051258 -0.041177 0.017034 0.024143 10.210187 14.572350 -1.241113 -2.158535 8.477378 -2.690818 7.580832 -0.000243 93 C 3.951059 -0.170685 15.540693 0.601399 22.924389 0.27175957E+03 0.57641175E+04 7.592154 5.936865 -0.184492 1.994647 0.999213 22.911929 65.604690 0.593741 0.486363 -1.008919 -0.056399 0.031433 -0.014115 0.066092 0.029219 0.011272 0.053634 -0.062738 0.201088 -0.077143 -0.022649 0.099791 9.056137 14.152315 -1.569039 -1.722647 7.080248 -1.215169 5.935847 -0.000639 94 C 8.758959 -0.217941 14.199303 0.589284 25.195537 0.26696087E+03 0.56365410E+04 8.057298 5.852728 -0.202800 1.983532 0.999276 23.023305 65.749226 0.602894 0.481172 -1.011743 0.034937 0.036359 -0.041556 0.065342 -0.000488 0.035899 0.071450 -0.057627 0.097806 -0.073407 -0.026384 0.099791 10.350738 16.167780 0.699532 -2.785567 6.571127 -2.607818 8.313307 -0.001688 95 C 9.507947 10.172272 5.252204 -0.040432 42.320820 0.42683409E+03 0.98916964E+04 10.433344 6.791201 0.080691 2.032634 0.999322 26.929706 74.449123 0.652273 0.405196 -1.082019 -0.007759 -0.014458 0.041756 0.044864 0.001359 0.008167 0.008504 -0.001240 -0.004378 -0.011610 -0.000655 0.012266 14.282520 7.127679 3.257600 -0.913652 12.510289 -6.346170 23.209591 0.002983 96 C 9.932173 10.469516 6.547711 -0.096668 36.739887 0.42058368E+03 0.98523793E+04 9.753010 6.950248 -0.172574 1.918181 0.999370 29.408265 85.692934 0.607069 0.430705 -1.050335 -0.023717 -0.026695 -0.010939 0.037347 -0.017926 -0.005515 0.021049 0.013590 -0.187354 -0.067300 0.014439 0.052862 12.350975 6.189850 1.816289 0.887809 8.569497 -2.223534 22.293578 -0.000289 97 C 9.643364 9.805415 7.678581 -0.027793 39.384993 0.41870862E+03 0.96522434E+04 9.945729 6.725439 0.111699 2.045262 0.999291 26.709034 73.528780 0.655887 0.405098 -1.082604 -0.009170 -0.003873 -0.038500 0.039766 0.006623 -0.000108 0.001309 -0.001095 -0.065452 -0.021873 0.004299 0.017574 13.131070 6.843280 3.057423 2.341993 10.470263 1.731371 22.079668 0.003958 98 C 8.820077 8.657528 7.538235 -0.091439 32.121058 0.41218400E+03 0.95846384E+04 8.831991 6.826154 0.023861 1.982596 0.999713 29.046228 83.685814 0.621340 0.423928 -1.056972 0.007402 0.017667 -0.015503 0.024642 -0.012231 -0.024511 -0.022068 0.006698 -0.031993 -0.041790 0.015987 0.025803 10.049602 6.343818 3.141234 1.619860 10.867989 0.941062 12.937000 0.000217 99 C 8.364692 8.326694 6.329094 -0.097436 32.385110 0.39429372E+03 0.90472928E+04 8.787306 6.601516 0.142667 2.020808 0.999808 28.626873 81.335690 0.644034 0.414475 -1.065319 0.017876 0.029017 -0.003749 0.034287 0.030426 0.002258 0.002771 -0.021552 -0.024238 -0.028241 -0.008361 0.036602 10.253118 6.258524 2.992837 0.793203 11.282507 -1.287722 13.218324 0.000391 100 C 8.676271 9.026526 5.165836 -0.089145 33.315491 0.42710618E+03 0.99868775E+04 8.987105 6.894333 0.078320 1.994967 0.999663 29.057745 83.039739 0.627671 0.417330 -1.064678 0.006157 0.003233 0.026644 0.027537 -0.007656 0.019517 0.022161 0.013169 0.015393 -0.034034 0.005836 0.028198 10.410633 6.464113 3.097275 -0.085054 11.549414 -3.174421 13.218371 -0.000045 101 C 9.908206 10.932568 4.094344 0.637808 25.093817 0.24758811E+03 0.51146004E+04 8.015358 5.629438 -0.169483 2.008852 0.999480 21.908601 61.282666 0.617721 0.479989 -1.015409 0.009406 0.033332 -0.059142 0.068537 -0.066365 0.002979 0.020908 0.054830 -0.144866 -0.067274 -0.029263 0.096537 10.250257 5.903186 2.369670 -0.840552 9.537254 -4.497954 15.310332 0.000160 102 C 10.093955 10.233879 9.060456 0.634416 23.309813 0.24726183E+03 0.50972531E+04 7.606052 5.615656 -0.113477 2.029615 0.999266 21.784570 60.525619 0.621229 0.478272 -1.018098 0.017693 0.015315 0.060596 0.064958 -0.068970 -0.019784 -0.004942 0.058893 -0.197701 -0.074008 -0.035031 0.109039 9.328290 5.402121 1.949347 1.431427 7.580147 1.867268 15.002602 -0.000020 103 C 5.311220 11.856179 24.841358 -0.025191 36.624029 0.44120006E+03 0.10362002E+05 9.638240 7.004088 -0.097941 1.975488 0.998889 27.481597 77.761021 0.625459 0.416964 -1.068869 0.040068 0.020625 0.008876 0.045930 -0.004166 0.011285 0.006343 -0.007718 0.014081 -0.016055 0.003228 0.012827 12.332787 20.668902 1.738665 3.276425 8.426545 -2.195695 7.902914 0.000985 104 C 6.389762 11.269350 25.543091 -0.122486 37.008930 0.47501151E+03 0.11491498E+05 9.910423 7.424704 -0.200673 1.902754 0.999161 30.648551 91.284178 0.581766 0.435197 -1.045756 -0.007356 0.022282 -0.006265 0.024287 -0.006775 -0.017260 0.014902 -0.075774 0.041676 -0.049620 0.007506 0.042114 12.716207 22.041618 0.390644 4.858876 7.578568 -1.677743 8.528436 0.000099 105 C 7.651656 11.898778 25.499907 -0.022218 38.420578 0.44156287E+03 0.10366260E+05 9.962044 7.006713 -0.082809 1.981438 0.999006 27.385925 77.318487 0.625762 0.416934 -1.069547 -0.029057 0.028915 -0.023946 0.047474 -0.000146 -0.015957 0.002403 0.014953 0.000094 -0.013207 -0.007017 0.020224 13.224656 21.257081 -1.077395 5.568857 8.745158 -3.266659 9.671727 0.003565 106 C 7.797859 -0.422360 24.822465 -0.082993 31.411914 0.40360817E+03 0.93563223E+04 8.740214 6.782452 -0.063600 1.958416 0.999588 28.967237 83.923021 0.618182 0.427410 -1.052524 -0.018734 -0.021203 0.001105 0.028315 0.020626 -0.028014 0.020139 0.014396 0.005522 -0.045961 0.013714 0.032247 9.963238 13.689361 -0.956094 2.970043 8.307227 -3.249689 7.893128 -0.000298 107 C 6.772045 0.188968 24.207099 -0.099107 31.771784 0.40169682E+03 0.92273115E+04 8.585393 6.599271 0.291647 2.067669 0.999772 28.461383 79.977266 0.655850 0.406560 -1.074274 -0.013851 -0.023472 0.014544 0.030892 0.015599 -0.002830 -0.025931 -0.003112 -0.062887 -0.035812 0.000764 0.035048 9.793488 13.586580 0.049931 2.662713 8.627202 -2.796291 7.166683 0.000098 108 C 5.480192 -0.472366 24.174711 -0.080745 32.579479 0.44897189E+03 0.10682783E+05 9.041096 7.201836 -0.057612 1.959639 0.999459 29.453234 86.291408 0.594213 0.433210 -1.049574 0.021322 -0.002475 0.017613 0.027766 -0.024635 0.008725 0.017057 0.019123 0.051258 -0.041177 0.017034 0.024143 10.210188 14.572353 1.241116 2.158534 8.477379 -2.690818 7.580833 -0.000241 109 C 3.951059 11.232618 24.943919 0.601399 22.924390 0.27175964E+03 0.57641194E+04 7.592154 5.936866 -0.184491 1.994647 0.999213 22.911928 65.604689 0.593741 0.486363 -1.008919 -0.056399 -0.031433 0.014115 0.066092 -0.029219 -0.011272 0.053634 -0.062738 0.201088 -0.077143 -0.022649 0.099791 9.056137 14.152313 1.569039 1.722649 7.080248 -1.215170 5.935850 -0.000638 110 C 8.758959 11.279874 26.285309 0.589284 25.195525 0.26696082E+03 0.56365398E+04 8.057297 5.852729 -0.202799 1.983532 0.999276 23.023305 65.749233 0.602893 0.481172 -1.011742 0.034937 -0.036359 0.041556 0.065342 0.000488 -0.035899 0.071450 -0.057627 0.097806 -0.073407 -0.026384 0.099791 10.350734 16.167769 -0.699530 2.785560 6.571128 -2.607819 8.313305 -0.001683 111 O 1.324210 11.112604 17.721464 -0.519579 30.899570 0.44090274E+03 0.10072693E+05 7.736491 6.414109 0.429343 2.206968 0.997972 26.311194 67.124629 0.766200 0.349914 -1.147865 0.018149 -0.016741 -0.014523 0.028645 0.005957 0.009772 0.008758 -0.002127 -0.202527 -0.069094 0.027735 0.041359 8.655948 6.829375 -3.079128 0.948762 11.070492 -2.950412 8.067977 0.020283 112 O 2.501019 9.701938 16.452946 -0.594274 36.810390 0.52700265E+03 0.12601462E+05 8.784408 7.033237 0.379759 2.163962 0.997847 27.902749 73.066980 0.727728 0.351989 -1.145015 -0.010904 0.043836 0.035322 0.057342 0.027680 -0.025464 0.015951 0.053067 0.137067 -0.066775 0.009004 0.057770 10.614690 6.135605 -0.296166 -0.594734 7.208284 -2.234869 18.500180 0.004722 113 O 1.151643 10.443314 22.536434 -0.549313 30.323365 0.44995504E+03 0.10331982E+05 7.629983 6.465091 0.498777 2.216092 0.998244 26.864890 68.714601 0.765738 0.348346 -1.149141 0.006387 -0.022351 -0.009064 0.024951 -0.003431 0.004033 -0.000004 -0.007678 -0.205814 -0.068769 0.029299 0.039470 8.505810 6.525622 -2.641412 -1.343088 9.952271 3.341655 9.039538 0.021617 114 O 2.201424 8.760895 23.551248 -0.562722 31.288420 0.45774384E+03 0.10576435E+05 7.811207 6.537550 0.426876 2.187186 0.998449 27.147490 70.094697 0.757095 0.350138 -1.145453 -0.016599 0.033151 -0.026981 0.045853 0.038723 0.029249 -0.025189 0.036275 0.055728 -0.068038 0.023755 0.044283 8.884199 5.034286 -0.375468 0.523348 6.791087 -0.125399 14.827224 0.004243 115 O 8.148984 10.946649 12.086006 -0.547249 28.665686 0.48317129E+03 0.11315211E+05 7.327813 6.740612 0.429998 2.194939 0.997326 27.167498 70.606744 0.741679 0.352638 -1.143483 -0.010929 0.035326 -0.015036 0.039918 -0.023142 0.019260 -0.005080 -0.080630 0.018012 -0.054515 0.008398 0.046118 7.658179 8.422123 -2.189332 -0.363423 8.314548 -1.059430 6.237866 -0.000688 116 O 8.996239 12.663571 10.857973 -0.591632 41.887746 0.68026091E+03 0.17403353E+05 9.773501 8.231497 -0.107551 1.999330 0.994748 29.307227 80.363661 0.640966 0.373520 -1.123910 -0.025949 -0.000779 0.000429 0.025965 0.054272 -0.015927 0.020098 0.003809 0.136281 -0.082128 0.031282 0.050846 11.588810 18.120162 2.350490 -4.311532 7.744115 -1.298260 8.902153 0.004114 117 O 3.484889 11.157195 13.586636 -0.549640 31.545806 0.50875354E+03 0.12085502E+05 7.896798 6.967732 0.260150 2.135248 0.997251 27.496443 72.295553 0.720513 0.357855 -1.137735 0.002878 0.051564 -0.008994 0.052421 0.003055 0.006406 -0.020737 -0.069062 0.119932 -0.055254 0.003509 0.051745 8.605498 8.047150 0.847681 -1.328297 7.931267 -3.478080 9.838077 0.001142 118 O 2.054023 12.592002 12.623102 -0.555718 47.409889 0.64489147E+03 0.16266043E+05 10.724056 8.002154 0.024315 2.044122 0.995398 28.813946 78.237447 0.652157 0.372356 -1.125732 0.005001 -0.013742 -0.008393 0.016861 -0.026810 0.043178 0.053904 0.046996 -0.031831 -0.089089 0.031403 0.057686 14.626361 29.125474 -2.363730 0.072220 6.807681 -0.407741 7.945928 0.035487 119 O 11.436140 11.335616 12.042822 -0.831025 56.535396 0.11273528E+04 0.32518827E+05 11.722100 10.291450 0.029629 1.942415 0.998325 35.914074 102.446214 0.602707 0.352310 -1.147644 0.066193 0.000739 -0.002273 0.066236 0.008894 -0.006321 0.007821 0.034943 0.011592 -0.024491 0.005402 0.019089 14.036355 16.610840 2.727592 6.657014 10.368832 2.233783 15.129395 0.317939 120 O 0.508113 11.314689 14.914531 -0.812532 52.772694 0.10551826E+04 0.29958613E+05 11.185627 9.973428 -0.003623 1.945945 0.997482 35.095891 99.548325 0.610266 0.353503 -1.145877 -0.062526 -0.014089 0.023656 0.068320 -0.002875 0.001975 -0.026678 0.010925 0.005023 -0.029310 0.004096 0.025214 13.130759 15.644882 -2.551897 4.901597 9.954570 -1.142416 13.792826 0.345445 121 O 1.324210 -0.050671 22.763148 -0.519579 30.899579 0.44090276E+03 0.10072693E+05 7.736493 6.414109 0.429343 2.206968 0.997972 26.311195 67.124634 0.766200 0.349914 -1.147865 0.018149 0.016741 0.014523 0.028645 -0.005957 -0.009772 0.008759 -0.002127 -0.202527 -0.069094 0.027735 0.041359 8.655951 6.829377 3.079130 -0.948765 11.070498 -2.950417 8.067978 0.020285 122 O 2.501019 1.359995 24.031665 -0.594274 36.810362 0.52700224E+03 0.12601449E+05 8.784402 7.033233 0.379760 2.163962 0.997847 27.902743 73.066947 0.727728 0.351989 -1.145015 -0.010904 -0.043835 -0.035322 0.057342 -0.027680 0.025464 0.015951 0.053067 0.137068 -0.066775 0.009005 0.057770 10.614682 6.135602 0.296166 0.594733 7.208279 -2.234866 18.500165 0.004735 123 O 1.151643 0.618619 17.948178 -0.549313 30.323355 0.44995491E+03 0.10331978E+05 7.629981 6.465090 0.498777 2.216092 0.998244 26.864887 68.714586 0.765738 0.348346 -1.149141 0.006387 0.022351 0.009064 0.024951 0.003431 -0.004033 -0.000004 -0.007678 -0.205814 -0.068769 0.029299 0.039470 8.505808 6.525620 2.641411 1.343088 9.952266 3.341653 9.039537 0.021613 124 O 2.201424 2.301038 16.933364 -0.562722 31.288468 0.45774471E+03 0.10576461E+05 7.811217 6.537558 0.426875 2.187185 0.998449 27.147503 70.094764 0.757094 0.350138 -1.145453 -0.016599 -0.033151 0.026981 0.045853 -0.038723 -0.029249 -0.025189 0.036275 0.055728 -0.068038 0.023755 0.044283 8.884213 5.034292 0.375469 -0.523348 6.791096 -0.125398 14.827250 0.004227 125 O 8.148984 1.746662 1.408864 -0.547248 28.665698 0.48317159E+03 0.11315220E+05 7.327818 6.740616 0.429998 2.194939 0.997326 27.167497 70.606759 0.741678 0.352638 -1.143483 -0.010929 -0.035326 0.015037 0.039918 0.023142 -0.019260 -0.005080 -0.080630 0.018012 -0.054515 0.008398 0.046118 7.658184 8.422129 2.189333 0.363424 8.314551 -1.059430 6.237870 -0.000676 126 O 8.996239 0.029740 2.636898 -0.591632 41.887754 0.68026116E+03 0.17403361E+05 9.773503 8.231499 -0.107552 1.999330 0.994748 29.307226 80.363662 0.640966 0.373520 -1.123910 -0.025950 0.000779 -0.000429 0.025965 -0.054272 0.015927 0.020098 0.003809 0.136281 -0.082128 0.031281 0.050846 11.588812 18.120159 -2.350489 4.311538 7.744116 -1.298262 8.902159 0.004112 127 O 3.484889 -0.095262 26.897976 -0.549640 31.545802 0.50875341E+03 0.12085498E+05 7.896797 6.967732 0.260149 2.135248 0.997251 27.496445 72.295560 0.720513 0.357855 -1.137735 0.002878 -0.051564 0.008994 0.052421 -0.003055 -0.006406 -0.020737 -0.069062 0.119933 -0.055254 0.003509 0.051745 8.605497 8.047149 -0.847679 1.328295 7.931268 -3.478079 9.838074 0.001155 128 O 2.054023 0.101309 0.871769 -0.555718 47.409899 0.64489174E+03 0.16266052E+05 10.724059 8.002157 0.024314 2.044122 0.995398 28.813947 78.237459 0.652157 0.372356 -1.125732 0.005001 0.013742 0.008394 0.016861 0.026810 -0.043178 0.053904 0.046996 -0.031831 -0.089089 0.031403 0.057686 14.626362 29.125473 2.363730 -0.072226 6.807682 -0.407742 7.945930 0.035489 129 O 11.436140 1.357695 1.452048 -0.831025 56.535409 0.11273531E+04 0.32518835E+05 11.722102 10.291450 0.029628 1.942414 0.998325 35.914082 102.446233 0.602708 0.352310 -1.147644 0.066193 -0.000740 0.002273 0.066236 -0.008894 0.006323 0.007823 0.034944 0.011594 -0.024493 0.005403 0.019090 14.036358 16.610843 -2.727592 -6.657018 10.368830 2.233784 15.129400 0.317939 130 O 0.508113 -0.252756 25.570081 -0.812532 52.772602 0.10551802E+04 0.29958529E+05 11.185621 9.973422 -0.003626 1.945944 0.997482 35.095839 99.548170 0.610266 0.353503 -1.145877 -0.062527 0.014090 -0.023656 0.068320 0.002873 -0.001974 -0.026678 0.010924 0.005017 -0.029311 0.004097 0.025214 13.130751 15.644872 2.551896 -4.901595 9.954563 -1.142419 13.792819 0.345448 131 O 10.659590 0.765018 9.268277 -0.519579 30.899590 0.44090307E+03 0.10072702E+05 7.736494 6.414111 0.429344 2.206968 0.997972 26.311202 67.124655 0.766200 0.349914 -1.147865 -0.018149 0.016741 0.014523 0.028645 0.005957 0.009772 0.008759 -0.002127 -0.202526 -0.069094 0.027735 0.041359 8.655952 6.829378 -3.079129 0.948763 11.070498 -2.950414 8.067980 0.020286 132 O 9.482781 2.175684 10.536795 -0.594275 36.810454 0.52700367E+03 0.12601493E+05 8.784422 7.033247 0.379759 2.163961 0.997847 27.902760 73.067049 0.727727 0.351989 -1.145015 0.010904 -0.043836 -0.035322 0.057342 0.027680 -0.025464 0.015951 0.053067 0.137068 -0.066775 0.009004 0.057770 10.614708 6.135614 -0.296167 -0.594732 7.208296 -2.234877 18.500215 0.004723 133 O 10.832157 1.434308 4.453307 -0.549313 30.323365 0.44995503E+03 0.10331981E+05 7.629982 6.465090 0.498777 2.216092 0.998244 26.864892 68.714601 0.765738 0.348346 -1.149141 -0.006387 0.022351 0.009064 0.024950 -0.003431 0.004033 -0.000004 -0.007678 -0.205815 -0.068769 0.029298 0.039471 8.505809 6.525621 -2.641412 -1.343088 9.952270 3.341655 9.039537 0.021621 134 O 9.782376 3.116727 3.438493 -0.562722 31.288433 0.45774406E+03 0.10576441E+05 7.811209 6.537552 0.426875 2.187185 0.998449 27.147495 70.094717 0.757095 0.350138 -1.145453 0.016599 -0.033150 0.026981 0.045852 0.038723 0.029249 -0.025189 0.036275 0.055727 -0.068038 0.023756 0.044283 8.884202 5.034287 -0.375469 0.523348 6.791089 -0.125398 14.827231 0.004246 135 O 3.834816 0.930973 14.903735 -0.547248 28.665690 0.48317139E+03 0.11315214E+05 7.327815 6.740613 0.429997 2.194939 0.997326 27.167499 70.606754 0.741678 0.352638 -1.143483 0.010929 -0.035326 0.015037 0.039918 -0.023142 0.019260 -0.005080 -0.080630 0.018011 -0.054515 0.008398 0.046118 7.658180 8.422125 -2.189332 -0.363423 8.314549 -1.059430 6.237867 -0.000689 136 O 2.987561 -0.785949 16.131768 -0.591631 41.887725 0.68026052E+03 0.17403340E+05 9.773498 8.231495 -0.107551 1.999330 0.994748 29.307219 80.363632 0.640967 0.373520 -1.123910 0.025949 0.000779 -0.000429 0.025965 0.054272 -0.015927 0.020098 0.003809 0.136280 -0.082127 0.031281 0.050846 11.588805 18.120152 2.350488 -4.311530 7.744113 -1.298260 8.902150 0.004113 137 O 8.498911 0.720427 13.403105 -0.549640 31.545789 0.50875322E+03 0.12085492E+05 7.896793 6.967729 0.260149 2.135248 0.997251 27.496441 72.295532 0.720514 0.357855 -1.137735 -0.002878 -0.051564 0.008994 0.052421 0.003055 0.006406 -0.020737 -0.069062 0.119933 -0.055254 0.003509 0.051745 8.605493 8.047145 0.847680 -1.328295 7.931262 -3.478077 9.838071 0.001142 138 O 9.929777 -0.714380 14.366639 -0.555718 47.409882 0.64489144E+03 0.16266042E+05 10.724056 8.002155 0.024316 2.044123 0.995398 28.813944 78.237444 0.652157 0.372356 -1.125732 -0.005001 0.013742 0.008394 0.016862 -0.026810 0.043178 0.053904 0.046995 -0.031832 -0.089089 0.031403 0.057686 14.626359 29.125468 -2.363729 0.072220 6.807681 -0.407741 7.945929 0.035486 139 O 0.547660 0.542006 14.946919 -0.831025 56.535460 0.11273543E+04 0.32518890E+05 11.722135 10.291477 0.029617 1.942412 0.998325 35.914013 102.446191 0.602705 0.352311 -1.147642 -0.066193 -0.000738 0.002273 0.066236 0.008888 -0.006323 0.007824 0.034945 0.011585 -0.024490 0.005400 0.019089 14.036401 16.610897 2.727601 6.657043 10.368859 2.233790 15.129447 0.317932 140 O 11.475687 0.562933 12.075210 -0.812531 52.772695 0.10551825E+04 0.29958611E+05 11.185635 9.973433 -0.003629 1.945943 0.997482 35.095865 99.548288 0.610266 0.353503 -1.145876 0.062527 0.014089 -0.023655 0.068321 -0.002875 0.001976 -0.026677 0.010928 0.005021 -0.029310 0.004097 0.025213 13.130771 15.644897 -2.551900 4.901606 9.954576 -1.142418 13.792839 0.345447 141 O 10.659590 11.928293 4.226593 -0.519579 30.899597 0.44090305E+03 0.10072702E+05 7.736495 6.414111 0.429342 2.206967 0.997972 26.311203 67.124661 0.766200 0.349914 -1.147865 -0.018149 -0.016741 -0.014523 0.028645 -0.005957 -0.009772 0.008759 -0.002127 -0.202528 -0.069095 0.027735 0.041359 8.655954 6.829379 3.079131 -0.948765 11.070503 -2.950419 8.067981 0.020288 142 O 9.482781 10.517627 2.958076 -0.594274 36.810404 0.52700292E+03 0.12601470E+05 8.784411 7.033239 0.379758 2.163961 0.997847 27.902752 73.066997 0.727728 0.351989 -1.145015 0.010903 0.043835 0.035322 0.057342 -0.027680 0.025464 0.015951 0.053067 0.137067 -0.066775 0.009005 0.057770 10.614694 6.135607 0.296167 0.594733 7.208287 -2.234871 18.500187 0.004737 143 O 10.832157 11.259003 9.041563 -0.549314 30.323401 0.44995570E+03 0.10332001E+05 7.629991 6.465097 0.498777 2.216092 0.998244 26.864900 68.714647 0.765737 0.348347 -1.149141 -0.006387 -0.022351 -0.009064 0.024951 0.003431 -0.004033 -0.000004 -0.007678 -0.205815 -0.068769 0.029299 0.039470 8.505820 6.525628 2.641416 1.343091 9.952281 3.341660 9.039550 0.021618 144 O 9.782376 9.576584 10.056377 -0.562723 31.288494 0.45774517E+03 0.10576474E+05 7.811223 6.537563 0.426876 2.187185 0.998449 27.147507 70.094793 0.757094 0.350138 -1.145453 0.016599 0.033150 -0.026981 0.045853 -0.038723 -0.029249 -0.025189 0.036275 0.055728 -0.068038 0.023755 0.044283 8.884219 5.034295 0.375469 -0.523348 6.791101 -0.125397 14.827262 0.004229 145 O 3.834816 10.130960 25.580877 -0.547248 28.665699 0.48317160E+03 0.11315221E+05 7.327818 6.740616 0.429998 2.194939 0.997326 27.167499 70.606763 0.741678 0.352638 -1.143483 0.010929 0.035326 -0.015037 0.039918 0.023142 -0.019260 -0.005080 -0.080630 0.018011 -0.054515 0.008398 0.046118 7.658184 8.422129 2.189333 0.363424 8.314551 -1.059430 6.237870 -0.000677 146 O 2.987561 11.847882 24.352843 -0.591631 41.887727 0.68026061E+03 0.17403343E+05 9.773499 8.231495 -0.107550 1.999330 0.994748 29.307215 80.363619 0.640966 0.373520 -1.123910 0.025949 -0.000779 0.000429 0.025965 -0.054272 0.015927 0.020098 0.003809 0.136280 -0.082127 0.031281 0.050846 11.588806 18.120149 -2.350487 4.311535 7.744112 -1.298261 8.902156 0.004112 147 O 8.498911 11.972884 0.091765 -0.549640 31.545794 0.50875323E+03 0.12085493E+05 7.896796 6.967730 0.260150 2.135249 0.997251 27.496441 72.295544 0.720514 0.357855 -1.137735 -0.002878 0.051564 -0.008994 0.052421 -0.003055 -0.006406 -0.020737 -0.069062 0.119932 -0.055254 0.003509 0.051745 8.605495 8.047147 -0.847679 1.328296 7.931267 -3.478078 9.838072 0.001154 148 O 9.929777 11.776313 26.117972 -0.555718 47.409835 0.64489084E+03 0.16266022E+05 10.724047 8.002149 0.024316 2.044123 0.995398 28.813934 78.237394 0.652158 0.372356 -1.125732 -0.005002 -0.013742 -0.008393 0.016862 0.026810 -0.043178 0.053904 0.046995 -0.031832 -0.089089 0.031403 0.057686 14.626344 29.125435 2.363727 -0.072226 6.807676 -0.407741 7.945923 0.035489 149 O 0.547660 10.519927 25.537693 -0.831023 56.535261 0.11273493E+04 0.32518710E+05 11.722113 10.291460 0.029616 1.942412 0.998325 35.913928 102.445902 0.602705 0.352311 -1.147642 -0.066194 0.000737 -0.002273 0.066237 -0.008884 0.006322 0.007824 0.034946 0.011578 -0.024487 0.005398 0.019089 14.036372 16.610860 -2.727595 -6.657026 10.368840 2.233788 15.129417 0.317940 150 O 11.475687 12.130378 1.419660 -0.812532 52.772713 0.10551830E+04 0.29958619E+05 11.185612 9.973414 -0.003616 1.945946 0.997482 35.095960 99.548433 0.610268 0.353501 -1.145878 0.062526 -0.014087 0.023655 0.068319 0.002881 -0.001975 -0.026676 0.010927 0.005028 -0.029309 0.004095 0.025214 13.130741 15.644860 2.551894 -4.901592 9.954555 -1.142417 13.792807 0.345448 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.699261 The total net atomic charge of the unit cell is 0.000010 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= 512414 The rms potential error without charges in kcal/mol is= 7.83496 The rms potential error with partial charges in kcal/mol is= 0.48566 The RRMSE value at monopole order= 0.06199 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.48216 The RRMSE value at monopole order with cloud penetration is= 0.06154 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.35866 The RRMSE value at dipole order= 0.04578 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.34593 The RRMSE value at dipole order with cloud penetration= 0.04415 ****************************************************** 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.