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2.965161 -0.255176 N 14.704830 0.416463 4.692614 -0.260509 N 13.854883 2.371530 4.009081 -0.330872 N 12.651678 5.842620 3.097703 -0.329484 N 12.212184 3.505064 2.013850 -0.132396 N 11.854112 2.311250 1.406265 -0.194348 N 9.972540 7.258684 22.592849 -0.255191 N 11.074299 -0.867001 22.030098 -0.260513 N 10.994095 1.360219 22.242263 -0.330895 N 10.503026 5.083096 22.717551 -0.329509 N 12.636394 3.655188 22.225848 -0.132419 N 13.814597 3.004531 21.892657 -0.194324 N 4.812800 3.504108 20.547640 -0.255176 N 8.735474 8.076880 14.956634 -0.260513 N 7.539066 6.752387 16.308020 -0.330872 N 5.559726 4.776403 18.858407 -0.329484 N 5.923172 4.438746 16.292096 -0.132396 N 6.109194 4.124722 14.954429 -0.194348 N -6.482378 18.893996 14.156239 -0.255127 N -14.510599 17.224225 14.718990 -0.260503 N -12.384022 17.891002 14.506825 -0.330873 N -8.710374 18.668954 14.031537 -0.329498 N -0.766070 -8.084947 14.523240 -0.132399 N -1.772242 -7.191001 14.856431 -0.194335 N -8.302310 12.777867 16.201448 -0.255150 N 4.703136 -10.288756 21.792454 -0.260492 N -6.148487 16.431047 20.441068 -0.330920 N -7.351726 13.906202 17.890681 -0.329471 N -7.791186 14.136360 20.456992 -0.132404 N -8.149240 14.207096 21.794659 -0.194332 N -0.029352 1.792052 6.916913 -0.255150 N 1.072505 5.367606 14.235372 -0.260492 N 0.992273 4.437717 12.200452 -0.330920 N 0.501158 2.987858 8.738688 -0.329471 N 2.634546 3.275998 10.221146 -0.132404 N 3.812759 3.312781 10.951228 -0.194332 N -5.189035 1.898177 11.191077 -0.255127 N -1.266377 -5.230174 10.026376 -0.260503 N -2.462778 -3.397588 10.497744 -0.330873 N -4.442113 -0.200892 10.933834 -0.329498 N -4.078646 -2.254540 12.509390 -0.132365 N -3.892611 -3.255972 13.450166 -0.194334 N 3.519294 16.957328 1.058619 -0.255176 N -4.508911 18.279581 2.223320 -0.260513 N -2.382341 17.762448 1.751952 -0.330872 N 1.291302 16.961857 1.315862 -0.329484 N -10.767731 2.475543 24.239698 -0.132396 N -11.773916 2.317114 23.298922 -0.194348 N 1.699419 21.786636 5.332783 -0.255191 N -5.298548 9.872757 22.513716 -0.260513 N 3.853172 23.631615 0.049244 -0.330895 N 2.649979 22.685370 3.511008 -0.329509 N 2.210499 24.792768 2.028550 -0.132419 N 1.852435 25.915846 1.298468 -0.194324 N 0.188369 5.402148 17.260067 -0.255127 N -3.734289 2.846697 24.015774 -0.260503 N -2.537888 3.354756 22.193019 -0.330873 N -0.558553 4.575411 19.206543 -0.329498 N -0.922020 2.184125 20.197299 -0.132365 N -1.108055 0.868676 20.594189 -0.194334 N -4.971314 9.050641 19.489021 -0.255150 N -6.073171 4.500383 12.733314 -0.260492 N -5.992939 5.797748 14.556069 -0.330920 N -5.501824 8.070822 17.542545 -0.329471 N -7.635212 6.931037 16.551789 -0.132404 N -8.813425 6.317155 16.154899 -0.194332 N -6.700085 20.419674 2.965161 -0.255192 N 0.297882 -0.416374 4.692614 -0.260513 N -8.853838 25.917852 4.009081 -0.330895 N -7.650645 22.446746 3.097703 -0.329509 N -7.211165 24.784281 2.013850 -0.132419 N -6.853101 25.978084 1.406265 -0.194324 N -8.519960 21.706614 9.284535 -0.255176 N -0.491755 21.359064 7.557082 -0.260513 N -2.618325 21.508721 8.240615 -0.330872 N -6.291968 21.486098 9.151993 -0.329484 N 5.767065 -5.609673 10.235846 -0.132396 N 6.773250 -4.874145 10.843431 -0.194348 N 11.483559 9.395578 14.156239 -0.255192 N -10.493513 11.065360 14.718990 -0.260513 N 17.385207 10.398579 14.506825 -0.330895 N 13.711552 9.620619 14.031537 -0.329509 N 15.768913 8.085221 14.523240 -0.132419 N 16.775090 7.191282 14.856431 -0.194324 N 13.303517 15.511746 16.201448 -0.255176 N 10.299804 10.289168 21.792454 -0.260509 N 11.149751 11.858646 20.441068 -0.330872 N 12.352956 14.383443 17.890681 -0.329484 N -17.212850 14.153334 20.456992 -0.132396 N -16.854778 14.082623 21.794659 -0.194348 N 5.030411 -7.258257 22.592849 -0.255127 N 3.928644 0.867417 22.030098 -0.260503 N 4.008851 -1.359798 22.242263 -0.330873 N 4.499926 -5.082667 22.717551 -0.329498 N 2.366552 -3.654768 22.225848 -0.132365 N 1.188344 -3.004118 21.892657 -0.194334 N 10.190123 -3.503719 20.547640 -0.255150 N 6.267376 -8.076597 14.956634 -0.260492 N 7.463801 -6.752079 16.308020 -0.330920 N 9.443175 -4.776047 18.858407 -0.329471 N 9.079695 -4.438438 16.292096 -0.132404 N 8.893655 -4.124440 14.954429 -0.194332 N 3.301644 6.502772 5.332783 -0.255150 N -9.703802 -9.872331 22.513716 -0.260492 N 1.147821 4.657693 0.049244 -0.330920 N 2.351060 5.604003 3.511008 -0.329471 N 2.790520 3.496578 2.028550 -0.132404 N 3.148574 2.373485 1.298468 -0.194332 N 1.481712 11.331999 1.058619 -0.255127 N 9.509933 10.009768 2.223320 -0.260503 N 7.383356 10.526892 1.751952 -0.330873 N 3.709708 11.327475 1.315862 -0.329498 N -4.234596 -2.475085 24.239698 -0.132399 N -3.228424 -2.316674 23.298922 -0.194335 N 20.191834 -1.897965 11.191077 -0.255176 N 16.269160 5.230363 10.026376 -0.260513 N 17.465568 3.397786 10.497744 -0.330872 N 19.444908 0.201099 10.933834 -0.329484 N 19.081462 2.254776 12.509390 -0.132396 N 18.895440 3.256226 13.450166 -0.194348 N 15.032094 -1.791921 6.916913 -0.255191 N 13.930335 -5.367337 14.235372 -0.260513 N 14.010539 -4.437487 12.200452 -0.330895 N 14.501608 -2.987693 8.738688 -0.329509 N 12.368240 -3.275805 10.221146 -0.132419 N 11.190037 -3.312574 10.951228 -0.194324 N -9.972239 23.195157 5.010371 -0.255127 N -11.074006 18.645028 11.766078 -0.260503 N -10.993799 19.942358 9.943323 -0.330873 N -10.502724 22.215376 6.956847 -0.329498 N 17.369202 21.075609 7.947603 -0.132399 N 16.190994 20.461735 8.344493 -0.194335 N -4.812527 19.546707 7.239325 -0.255150 N 21.270026 16.991128 0.483618 -0.260492 N -7.538849 17.499221 2.306373 -0.330920 N -5.559475 18.719933 5.292849 -0.329471 N -5.922955 16.328629 4.302093 -0.132404 N -6.108995 15.013172 3.905203 -0.194332 N -3.519091 7.562017 15.214857 -0.255192 N 4.509137 7.214499 16.942310 -0.260513 N 2.382557 7.364143 16.258777 -0.330895 N -1.291098 7.341503 15.347399 -0.329509 N 0.766263 8.535019 14.263546 -0.132419 N 1.772440 9.270535 13.655961 -0.194324 N -1.699133 6.275196 21.534231 -0.255176 N -4.702846 13.728422 19.806778 -0.260509 N -3.852899 11.773355 20.490311 -0.330872 N -2.649694 8.302265 21.401689 -0.329484 N -2.210200 10.639821 22.485542 -0.132396 N -1.852128 11.833635 23.093127 -0.194348 N 0.029444 6.886201 1.906543 -0.255191 N -1.072315 15.011886 2.469294 -0.260513 N -0.992111 12.784666 2.257129 -0.330895 N -0.501042 9.061789 1.781841 -0.329509 N -2.634410 10.489697 2.273544 -0.132419 N -3.812613 11.140354 2.606735 -0.194324 N 5.189184 10.640777 3.951752 -0.255176 N 1.266510 6.068005 9.542758 -0.260513 N 2.462918 7.392498 8.191372 -0.330872 N 4.442258 9.368482 5.640985 -0.329484 N 4.078812 9.706139 8.207296 -0.132396 N 3.892790 10.020163 9.544963 -0.194348 N 16.484362 -4.749111 10.343153 -0.255127 N 24.512583 -3.079340 9.780402 -0.260503 N 22.386006 -3.746117 9.992567 -0.330873 N 18.712358 -4.524069 10.467855 -0.329498 N 10.768054 22.229832 9.976152 -0.132399 N 11.774226 21.335886 9.642961 -0.194335 N 18.304294 1.367018 8.297944 -0.255150 N 5.298848 24.433641 2.706938 -0.260492 N 16.150471 -2.286162 4.058324 -0.330920 N 17.353710 0.238683 6.608711 -0.329471 N 17.793170 0.008525 4.042400 -0.132404 N 18.151224 -0.062211 2.704733 -0.194332 N 10.031336 12.352833 17.582479 -0.255150 N 8.929479 8.777279 10.264020 -0.260492 N 9.009711 9.707168 12.298940 -0.330920 N 9.500826 11.157027 15.760704 -0.329471 N 7.367438 10.868887 14.278246 -0.132404 N 6.189225 10.832104 13.548164 -0.194332 N 15.191019 12.246708 13.308315 -0.255127 N 11.268361 19.375059 14.473016 -0.260503 N 12.464762 17.542473 14.001648 -0.330873 N 14.444097 14.345777 13.565558 -0.329498 N 14.080630 16.399425 11.990002 -0.132365 N 13.894595 17.400857 11.049226 -0.194334 N 6.482690 -2.812443 23.440773 -0.255176 N 14.510895 -4.134696 22.276072 -0.260513 N 12.384325 -3.617563 22.747440 -0.330872 N 8.710682 -2.816972 23.183530 -0.329484 N 20.769715 11.669342 0.259694 -0.132396 N 21.775900 11.827771 1.200470 -0.194348 N 8.302565 -7.641751 19.166609 -0.255192 N 15.300532 4.272128 1.985676 -0.260513 N 6.148812 -9.486730 24.450148 -0.330895 N 7.352005 -8.540485 20.988384 -0.329509 N 7.791485 -10.647883 22.470842 -0.132419 N 8.149549 -11.770961 23.200924 -0.194324 N 9.813615 8.742737 7.239325 -0.255127 N 13.736273 11.298188 0.483618 -0.260503 N 12.539872 10.790129 2.306373 -0.330873 N 10.560537 9.569474 5.292849 -0.329498 N 10.924004 11.960760 4.302093 -0.132365 N 11.110039 13.276209 3.905203 -0.194334 N 14.973298 5.094244 5.010371 -0.255150 N 16.075155 9.644502 11.766078 -0.260492 N 15.994923 8.347137 9.943323 -0.330920 N 15.503808 6.074063 6.956847 -0.329471 N 17.637196 7.213848 7.947603 -0.132404 N 18.815409 7.827730 8.344493 -0.194332 N 16.702069 -6.274789 21.534231 -0.255192 N 9.704102 14.561259 19.806778 -0.260513 N 18.855822 -11.772967 20.490311 -0.330895 N 17.652629 -8.301861 21.401689 -0.329509 N 17.213149 -10.639396 22.485542 -0.132419 N 16.855085 -11.833199 23.093127 -0.194324 N 18.521944 -7.561729 15.214857 -0.255176 N 10.493739 -7.214179 16.942310 -0.260513 N 12.620309 -7.363836 16.258777 -0.330872 N 16.293952 -7.341213 15.347399 -0.329484 N 4.234919 19.754558 14.263546 -0.132396 N 3.228734 19.019030 13.655961 -0.194348 N -1.481575 4.749307 10.343153 -0.255192 N 20.495497 3.079525 9.780402 -0.260513 N -7.383223 3.746306 9.992567 -0.330895 N -3.709568 4.524266 10.467855 -0.329509 N -5.766929 6.059664 9.976152 -0.132419 N -6.773106 6.953603 9.642961 -0.194324 N -3.301533 -1.366861 8.297944 -0.255176 N -0.297820 3.855717 2.706938 -0.260509 N -1.147767 2.286239 4.058324 -0.330872 N -2.350972 -0.238558 6.608711 -0.329484 N 27.214834 -0.008449 4.042400 -0.132396 N 26.856762 0.062262 2.704733 -0.194348 N 4.971573 21.403142 1.906543 -0.255127 N 6.073340 13.277468 2.469294 -0.260503 N 5.993133 15.504683 2.257129 -0.330873 N 5.502058 19.227552 1.781841 -0.329498 N 7.635432 17.799653 2.273544 -0.132366 N 8.813640 17.149003 2.606735 -0.194334 N -0.188139 17.648604 3.951752 -0.255150 N 3.734608 22.221482 9.542758 -0.260492 N 2.538183 20.896964 8.191372 -0.330920 N 0.558809 18.920932 5.640985 -0.329471 N 0.922289 18.583323 8.207296 -0.132404 N 1.108329 18.269325 9.544963 -0.194332 N 6.700340 7.642113 19.166609 -0.255150 N 19.705786 24.017216 1.985676 -0.260492 N 8.854163 9.487192 24.450148 -0.330920 N 7.650924 8.540882 20.988384 -0.329471 N 7.211464 10.648307 22.470842 -0.132404 N 6.853410 11.771400 23.200924 -0.194332 N 8.520272 2.812886 23.440773 -0.255127 N 0.492051 4.135117 22.276072 -0.260503 N 2.618628 3.617993 22.747440 -0.330873 N 6.292276 2.817410 23.183530 -0.329498 N 14.236580 16.619970 0.259694 -0.132399 N 13.230408 16.461559 1.200470 -0.194335 N -10.189850 16.042850 13.308315 -0.255176 N -6.267176 8.914522 14.473016 -0.260513 N -7.463584 10.747099 14.001648 -0.330872 N -9.442924 13.943786 13.565558 -0.329484 N -9.079478 11.890109 11.990002 -0.132396 N -8.893456 10.888659 11.049226 -0.194348 N -5.030110 15.936806 17.582479 -0.255191 N -3.928351 19.512222 10.264020 -0.260513 N -4.008555 18.582372 12.298940 -0.330895 N -4.499624 17.132578 15.760704 -0.329509 N -2.366256 17.420690 14.278246 -0.132419 N -1.188053 17.457459 13.548164 -0.194324 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 20.542904 -7.433009 15.631347 0.583930 116.672062 0.22585226E+04 0.75191290E+05 18.970341 15.180924 0.851180 2.063664 0.996483 52.334058 145.251397 0.480795 0.382651 -1.158805 -0.007197 0.017043 0.012842 0.022521 -0.027382 -0.012261 0.036248 -0.066738 0.069984 -0.054837 -0.011057 0.065894 23.670524 25.687255 -0.846997 -2.596392 19.125440 -6.085558 26.198876 0.000000 2 Zn 16.149776 -4.326509 21.117741 0.583939 116.672823 0.22585418E+04 0.75193270E+05 18.971604 15.181925 0.850322 2.063405 0.996482 52.336621 145.267242 0.480727 0.382699 -1.158751 0.018467 -0.001124 -0.012848 0.022525 -0.000300 -0.038047 -0.000234 0.086321 0.070091 -0.054845 -0.010839 0.065684 23.672546 20.389835 -2.721619 4.872392 24.427446 4.478164 26.200356 0.000000 3 Zn 9.419351 7.463793 8.815126 0.583898 116.691307 0.22589855E+04 0.75211465E+05 18.973234 15.183181 0.850254 2.063379 0.996480 52.337678 145.271784 0.480720 0.382687 -1.158765 0.004862 -0.015374 -0.015700 0.022505 -0.030746 -0.001726 0.051167 -0.025611 0.009895 -0.054934 -0.010941 0.065875 23.674549 30.407675 -0.523155 -0.485673 16.312605 -3.099454 24.303368 0.000001 4 Zn 13.898894 4.296188 3.434570 0.583898 116.678477 0.22587184E+04 0.75200597E+05 18.972109 15.182489 0.850079 2.063320 0.996483 52.338191 145.272868 0.480720 0.382697 -1.158753 -0.016099 -0.000540 0.015719 0.022507 -0.015824 -0.048589 -0.015122 0.058599 0.009780 -0.054555 -0.011118 0.065673 23.673010 18.207299 -4.837680 2.760486 28.510854 1.489535 24.300876 0.000000 5 Zn 10.541228 3.109213 23.121056 0.583898 116.691307 0.22589852E+04 0.75211454E+05 18.973234 15.183180 0.850254 2.063379 0.996480 52.337677 145.271779 0.480720 0.382687 -1.158765 -0.007192 0.002614 -0.021164 0.022505 0.003065 0.030077 -0.018525 -0.036574 0.160510 -0.054934 -0.010941 0.065875 23.674550 25.691837 -1.826320 2.032994 29.705763 -0.019343 15.626050 0.000000 6 Zn 6.148028 6.307268 17.687581 0.583898 116.678482 0.22587182E+04 0.75200589E+05 18.972110 15.182488 0.850079 2.063320 0.996483 52.338192 145.272873 0.480720 0.382697 -1.158753 0.018455 -0.010551 0.007392 0.022507 -0.032816 0.019495 -0.033411 0.027504 -0.106436 -0.054555 -0.011118 0.065673 23.673012 20.389809 5.581084 -0.080062 21.880863 -3.008069 28.748365 0.000000 7 Zn -10.584110 18.047009 13.628032 0.583930 116.672046 0.22585227E+04 0.75191295E+05 18.970340 15.180925 0.851180 2.063664 0.996483 52.334059 145.251404 0.480795 0.382651 -1.158805 0.004851 -0.005919 0.021181 0.022521 0.013881 0.027699 -0.021862 0.024577 0.160505 -0.054837 -0.011057 0.065894 23.670521 30.401943 -0.158189 0.696053 24.986071 -1.908849 15.623549 0.000000 8 Zn -6.104494 14.971164 19.061507 0.583938 116.672891 0.22585442E+04 0.75193368E+05 18.971609 15.181931 0.850325 2.063406 0.996482 52.336648 145.267327 0.480727 0.382698 -1.158752 -0.016118 0.013890 -0.007398 0.022526 -0.034142 0.038245 -0.006931 0.019872 -0.106479 -0.054845 -0.010839 0.065683 23.672550 18.206045 4.808353 2.808498 24.062783 1.076911 28.748821 0.000000 9 Zn 0.539380 4.324259 10.246381 0.583939 116.672820 0.22585417E+04 0.75193263E+05 18.971604 15.181924 0.850322 2.063405 0.996482 52.336621 145.267242 0.480727 0.382699 -1.158751 -0.007215 -0.019645 0.008330 0.022525 0.024473 -0.017464 -0.017255 -0.099143 -0.027053 -0.054845 -0.010839 0.065684 23.672547 25.689436 2.673858 0.564616 19.161314 6.105793 26.166890 0.000000 10 Zn -3.853821 -1.980297 10.193462 0.583930 116.672021 0.22585233E+04 0.75191320E+05 18.970339 15.180929 0.851177 2.063663 0.996484 52.334057 145.251404 0.480795 0.382651 -1.158805 0.018467 0.011674 0.005465 0.022521 0.033298 0.018850 0.034104 0.028163 -0.104509 -0.054836 -0.011057 0.065893 23.670516 20.386890 -2.858911 -4.792406 29.632263 -1.470510 20.992395 0.000000 11 Zn -0.582424 16.923390 2.056234 0.583898 116.678478 0.22587184E+04 0.75200598E+05 18.972110 15.182489 0.850079 2.063320 0.996483 52.338193 145.272881 0.480719 0.382697 -1.158753 0.004857 0.021292 -0.005442 0.022507 0.017040 -0.025638 -0.028870 -0.063759 -0.104439 -0.054555 -0.011118 0.065673 23.673012 30.406685 0.681627 -0.212224 19.619710 5.009086 20.992641 0.000000 12 Zn 3.897191 23.166840 2.003315 0.583898 116.691329 0.22589852E+04 0.75211453E+05 18.973236 15.183180 0.850254 2.063379 0.996480 52.337679 145.271786 0.480720 0.382687 -1.158765 -0.016115 -0.013326 -0.008318 0.022505 0.050209 0.010668 0.022537 0.046256 -0.027048 -0.054934 -0.010941 0.065875 23.674553 18.207514 0.027707 -5.568699 26.646939 -2.568258 26.169206 0.000000 13 Zn -1.146845 4.326908 21.117741 0.583930 116.672050 0.22585231E+04 0.75191313E+05 18.970343 15.180929 0.851177 2.063663 0.996484 52.334056 145.251404 0.480795 0.382651 -1.158805 -0.018467 0.001104 -0.012842 0.022521 -0.000324 0.038262 0.000523 0.086328 0.069984 -0.054836 -0.011057 0.065893 23.670523 20.386893 -2.720943 -4.872066 24.425788 -4.476410 26.198888 0.000000 14 Zn -5.540046 7.433305 15.631347 0.583939 116.672824 0.22585418E+04 0.75193270E+05 18.971604 15.181925 0.850322 2.063405 0.996482 52.336620 145.267240 0.480727 0.382699 -1.158751 0.007215 -0.017036 0.012848 0.022525 -0.027361 0.012462 -0.035949 -0.066762 0.070091 -0.054845 -0.010839 0.065684 23.672548 25.689445 -0.847941 2.597947 19.127833 6.086454 26.200365 0.000001 15 Zn -8.897857 23.993184 3.434570 0.583898 116.691315 0.22589851E+04 0.75211450E+05 18.973235 15.183180 0.850254 2.063379 0.996480 52.337677 145.271778 0.480720 0.382687 -1.158765 0.016115 0.000541 0.015700 0.022505 -0.015865 0.048816 0.015428 0.058571 0.009895 -0.054934 -0.010941 0.065875 23.674550 18.207513 -4.836515 -2.760312 28.512772 -1.491032 24.303364 0.000000 16 Zn -4.418242 20.825681 8.815126 0.583898 116.678514 0.22587186E+04 0.75200605E+05 18.972114 15.182490 0.850079 2.063320 0.996483 52.338193 145.272881 0.480719 0.382697 -1.158753 -0.004857 0.015358 -0.015719 0.022507 -0.030723 0.001939 -0.050851 -0.025685 0.009780 -0.054555 -0.011118 0.065673 23.673019 30.406693 -0.524596 0.484197 16.311474 3.099123 24.300891 0.000000 17 Zn 15.585283 10.242555 13.628032 0.583898 116.691316 0.22589854E+04 0.75211460E+05 18.973235 15.183181 0.850254 2.063379 0.996480 52.337679 145.271786 0.480720 0.382687 -1.158765 -0.004862 0.005910 0.021164 0.022505 0.013878 -0.027491 0.022182 0.024594 0.160510 -0.054935 -0.010941 0.065875 23.674549 30.407689 -0.159033 -0.695901 24.989906 1.910281 15.626052 0.000001 18 Zn 11.105740 13.318503 19.061507 0.583898 116.678499 0.22587183E+04 0.75200595E+05 18.972112 15.182489 0.850079 2.063320 0.996483 52.338193 145.272877 0.480720 0.382697 -1.158753 0.016099 -0.013883 -0.007392 0.022507 -0.034168 -0.037998 0.007243 0.019860 -0.106435 -0.054555 -0.011118 0.065673 23.673017 18.207307 4.809469 -2.809361 24.063392 -1.078165 28.748352 0.000000 19 Zn 4.461730 -3.108776 23.121056 0.583930 116.672058 0.22585233E+04 0.75191321E+05 18.970343 15.180929 0.851177 2.063663 0.996484 52.334057 145.251407 0.480795 0.382651 -1.158805 0.007197 -0.002600 -0.021181 0.022521 0.003073 -0.029844 0.018827 -0.036563 0.160504 -0.054836 -0.011057 0.065893 23.670524 25.687239 -1.825071 -2.031705 29.700780 0.019973 15.623553 0.000000 20 Zn 8.854858 -6.306934 17.687581 0.583939 116.672803 0.22585418E+04 0.75193268E+05 18.971602 15.181924 0.850322 2.063405 0.996482 52.336621 145.267243 0.480727 0.382699 -1.158751 -0.018467 0.010565 0.007397 0.022525 -0.032800 -0.019283 0.033747 0.027464 -0.106481 -0.054845 -0.010839 0.065684 23.672544 20.389836 5.580425 0.079160 21.878981 3.006845 28.748814 0.000000 21 Zn 1.103828 5.122505 2.003315 0.583938 116.672893 0.22585439E+04 0.75193357E+05 18.971610 15.181930 0.850325 2.063406 0.996482 52.336647 145.267325 0.480727 0.382698 -1.158751 0.016118 0.013351 -0.008330 0.022526 0.050191 -0.010446 -0.022217 0.046347 -0.027052 -0.054845 -0.010839 0.065683 23.672551 18.206040 0.028101 5.568406 26.644717 2.567575 26.166896 0.000001 22 Zn 5.583444 11.365956 2.056234 0.583930 116.672022 0.22585226E+04 0.75191291E+05 18.970337 15.180924 0.851180 2.063664 0.996483 52.334060 145.251405 0.480795 0.382651 -1.158805 -0.004851 -0.021303 -0.005465 0.022521 0.017048 0.025870 0.029140 -0.063763 -0.104513 -0.054837 -0.011057 0.065894 23.670515 30.401938 0.681899 0.211030 19.617198 -5.008495 20.992410 0.000000 23 Zn 18.856606 1.980489 10.193462 0.583898 116.678478 0.22587181E+04 0.75200584E+05 18.972110 15.182488 0.850079 2.063320 0.996483 52.338191 145.272870 0.480720 0.382697 -1.158753 -0.018455 -0.011677 0.005442 0.022507 0.033291 -0.018673 -0.033795 0.028170 -0.104439 -0.054555 -0.011118 0.065673 23.673012 20.389806 -2.859841 4.793359 29.636585 1.469591 20.992644 0.000000 24 Zn 14.463406 -4.324065 10.246381 0.583898 116.691328 0.22589853E+04 0.75211458E+05 18.973236 15.183180 0.850254 2.063379 0.996480 52.337678 145.271781 0.480720 0.382687 -1.158765 0.007192 0.019636 0.008318 0.022505 0.024515 0.017693 0.017570 -0.099093 -0.027048 -0.054934 -0.010941 0.065875 23.674554 25.691830 2.673774 -0.565168 19.162617 -6.106312 26.169216 0.000000 25 Zn -10.540920 21.577894 8.868045 0.583930 116.672063 0.22585226E+04 0.75191290E+05 18.970341 15.180924 0.851180 2.063664 0.996483 52.334058 145.251397 0.480795 0.382651 -1.158805 0.007197 -0.017043 -0.012842 0.022521 -0.027382 -0.012261 0.036248 -0.066738 0.069984 -0.054837 -0.011057 0.065894 23.670524 25.687256 -0.846997 -2.596392 19.125440 -6.085559 26.198877 0.000000 26 Zn -6.147792 18.471394 3.381651 0.583939 116.672823 0.22585418E+04 0.75193271E+05 18.971604 15.181925 0.850322 2.063405 0.996482 52.336621 145.267242 0.480727 0.382699 -1.158751 -0.018467 0.001124 0.012848 0.022525 -0.000300 -0.038047 -0.000234 0.086321 0.070091 -0.054845 -0.010839 0.065684 23.672546 20.389835 -2.721618 4.872392 24.427447 4.478164 26.200357 0.000000 27 Zn 0.582633 6.681092 15.684266 0.583898 116.691305 0.22589855E+04 0.75211463E+05 18.973234 15.183181 0.850254 2.063379 0.996480 52.337678 145.271782 0.480720 0.382687 -1.158765 -0.004862 0.015374 0.015700 0.022505 -0.030746 -0.001726 0.051167 -0.025611 0.009895 -0.054934 -0.010941 0.065875 23.674549 30.407674 -0.523155 -0.485673 16.312604 -3.099454 24.303367 0.000000 28 Zn -3.896910 9.848697 21.064822 0.583898 116.678477 0.22587184E+04 0.75200596E+05 18.972109 15.182489 0.850079 2.063320 0.996483 52.338191 145.272867 0.480720 0.382697 -1.158753 0.016099 0.000540 -0.015719 0.022507 -0.015824 -0.048589 -0.015122 0.058599 0.009780 -0.054555 -0.011118 0.065673 23.673009 18.207298 -4.837679 2.760486 28.510854 1.489535 24.300876 0.000000 29 Zn -0.539244 11.035672 1.378336 0.583898 116.691306 0.22589852E+04 0.75211453E+05 18.973234 15.183180 0.850254 2.063379 0.996480 52.337677 145.271778 0.480720 0.382687 -1.158765 0.007192 -0.002614 0.021164 0.022505 0.003065 0.030077 -0.018525 -0.036574 0.160510 -0.054934 -0.010941 0.065875 23.674550 25.691836 -1.826320 2.032994 29.705763 -0.019343 15.626050 0.000000 30 Zn 3.853956 7.837617 6.811811 0.583898 116.678482 0.22587182E+04 0.75200588E+05 18.972110 15.182488 0.850079 2.063320 0.996483 52.338192 145.272872 0.480720 0.382697 -1.158753 -0.018455 0.010551 -0.007392 0.022507 -0.032816 0.019495 -0.033411 0.027504 -0.106436 -0.054555 -0.011118 0.065673 23.673012 20.389809 5.581084 -0.080062 21.880863 -3.008068 28.748365 0.000000 31 Zn 20.586094 -3.902124 10.871360 0.583930 116.672047 0.22585227E+04 0.75191297E+05 18.970340 15.180925 0.851180 2.063664 0.996483 52.334060 145.251405 0.480795 0.382651 -1.158805 -0.004851 0.005919 -0.021181 0.022521 0.013881 0.027699 -0.021862 0.024577 0.160506 -0.054837 -0.011057 0.065894 23.670521 30.401943 -0.158189 0.696053 24.986071 -1.908849 15.623549 0.000000 32 Zn 16.106478 -0.826279 5.437885 0.583938 116.672891 0.22585442E+04 0.75193367E+05 18.971609 15.181931 0.850325 2.063406 0.996482 52.336648 145.267326 0.480727 0.382698 -1.158752 0.016118 -0.013890 0.007398 0.022526 -0.034142 0.038244 -0.006931 0.019872 -0.106479 -0.054845 -0.010839 0.065683 23.672550 18.206045 4.808353 2.808499 24.062783 1.076912 28.748821 0.000000 33 Zn 9.462604 9.820626 14.253011 0.583939 116.672819 0.22585417E+04 0.75193264E+05 18.971604 15.181924 0.850322 2.063405 0.996482 52.336621 145.267242 0.480727 0.382699 -1.158751 0.007215 0.019645 -0.008330 0.022525 0.024473 -0.017464 -0.017255 -0.099143 -0.027053 -0.054845 -0.010839 0.065684 23.672547 25.689436 2.673858 0.564616 19.161314 6.105793 26.166890 0.000000 34 Zn 13.855805 16.125182 14.305930 0.583930 116.672021 0.22585232E+04 0.75191318E+05 18.970340 15.180929 0.851177 2.063663 0.996484 52.334056 145.251403 0.480795 0.382651 -1.158805 -0.018467 -0.011674 -0.005465 0.022521 0.033298 0.018850 0.034104 0.028163 -0.104509 -0.054836 -0.011057 0.065893 23.670517 20.386891 -2.858912 -4.792406 29.632264 -1.470510 20.992395 0.000001 35 Zn 10.584408 -2.778505 22.443158 0.583898 116.678478 0.22587184E+04 0.75200597E+05 18.972110 15.182489 0.850079 2.063320 0.996483 52.338193 145.272880 0.480719 0.382697 -1.158753 -0.004857 -0.021292 0.005442 0.022507 0.017040 -0.025638 -0.028870 -0.063759 -0.104439 -0.054555 -0.011118 0.065673 23.673012 30.406684 0.681627 -0.212224 19.619710 5.009086 20.992641 0.000000 36 Zn 6.104793 -9.021955 22.496077 0.583898 116.691328 0.22589852E+04 0.75211452E+05 18.973236 15.183180 0.850254 2.063379 0.996480 52.337679 145.271785 0.480720 0.382687 -1.158765 0.016115 0.013326 0.008318 0.022505 0.050209 0.010668 0.022537 0.046256 -0.027048 -0.054934 -0.010941 0.065875 23.674552 18.207514 0.027708 -5.568698 26.646939 -2.568258 26.169204 0.000001 37 Zn 11.148829 9.817977 3.381651 0.583930 116.672050 0.22585231E+04 0.75191313E+05 18.970343 15.180929 0.851177 2.063663 0.996484 52.334056 145.251404 0.480795 0.382651 -1.158805 0.018467 -0.001104 0.012842 0.022521 -0.000324 0.038262 0.000523 0.086328 0.069984 -0.054836 -0.011057 0.065893 23.670523 20.386893 -2.720943 -4.872066 24.425789 -4.476410 26.198888 0.000000 38 Zn 15.542030 6.711580 8.868045 0.583939 116.672825 0.22585419E+04 0.75193272E+05 18.971604 15.181925 0.850322 2.063405 0.996482 52.336621 145.267241 0.480727 0.382699 -1.158751 -0.007215 0.017036 -0.012848 0.022525 -0.027361 0.012462 -0.035949 -0.066762 0.070091 -0.054845 -0.010839 0.065684 23.672547 25.689445 -0.847941 2.597947 19.127833 6.086453 26.200364 0.000001 39 Zn 18.899841 -9.848299 21.064822 0.583898 116.691314 0.22589851E+04 0.75211450E+05 18.973235 15.183180 0.850254 2.063379 0.996480 52.337677 145.271778 0.480720 0.382687 -1.158765 -0.016115 -0.000541 -0.015700 0.022505 -0.015865 0.048816 0.015428 0.058571 0.009895 -0.054934 -0.010941 0.065875 23.674550 18.207513 -4.836515 -2.760311 28.512774 -1.491032 24.303364 0.000000 40 Zn 14.420226 -6.680796 15.684266 0.583898 116.678515 0.22587186E+04 0.75200605E+05 18.972114 15.182490 0.850079 2.063320 0.996483 52.338193 145.272881 0.480719 0.382697 -1.158753 0.004857 -0.015358 0.015719 0.022507 -0.030723 0.001939 -0.050851 -0.025686 0.009780 -0.054555 -0.011118 0.065673 23.673020 30.406694 -0.524596 0.484197 16.311474 3.099123 24.300891 0.000001 41 Zn -5.583299 3.902330 10.871360 0.583898 116.691316 0.22589854E+04 0.75211460E+05 18.973235 15.183181 0.850254 2.063379 0.996480 52.337679 145.271786 0.480720 0.382687 -1.158765 0.004862 -0.005910 -0.021164 0.022505 0.013878 -0.027491 0.022182 0.024594 0.160510 -0.054935 -0.010941 0.065875 23.674550 30.407690 -0.159033 -0.695901 24.989906 1.910281 15.626052 0.000000 42 Zn -1.103756 0.826382 5.437885 0.583898 116.678500 0.22587184E+04 0.75200597E+05 18.972112 15.182489 0.850079 2.063320 0.996483 52.338193 145.272878 0.480720 0.382697 -1.158753 -0.016099 0.013883 0.007392 0.022507 -0.034168 -0.037998 0.007243 0.019860 -0.106436 -0.054555 -0.011118 0.065673 23.673018 18.207307 4.809469 -2.809362 24.063393 -1.078166 28.748353 0.000000 43 Zn 5.540254 17.253661 1.378336 0.583930 116.672055 0.22585232E+04 0.75191318E+05 18.970343 15.180929 0.851177 2.063663 0.996484 52.334056 145.251404 0.480795 0.382651 -1.158805 -0.007197 0.002600 0.021181 0.022521 0.003073 -0.029844 0.018827 -0.036563 0.160504 -0.054836 -0.011057 0.065893 23.670523 25.687239 -1.825071 -2.031705 29.700779 0.019973 15.623553 0.000000 44 Zn 1.147126 20.451819 6.811811 0.583939 116.672803 0.22585418E+04 0.75193268E+05 18.971602 15.181924 0.850322 2.063405 0.996482 52.336621 145.267242 0.480727 0.382699 -1.158751 0.018467 -0.010565 -0.007397 0.022525 -0.032800 -0.019283 0.033747 0.027463 -0.106481 -0.054845 -0.010839 0.065684 23.672543 20.389835 5.580425 0.079160 21.878981 3.006845 28.748813 0.000000 45 Zn 8.898156 9.022380 22.496077 0.583938 116.672895 0.22585440E+04 0.75193358E+05 18.971609 15.181930 0.850325 2.063406 0.996482 52.336648 145.267326 0.480727 0.382698 -1.158752 -0.016118 -0.013351 0.008330 0.022526 0.050191 -0.010446 -0.022217 0.046347 -0.027052 -0.054845 -0.010839 0.065683 23.672550 18.206040 0.028101 5.568406 26.644717 2.567574 26.166894 0.000000 46 Zn 4.418540 2.778929 22.443158 0.583930 116.672021 0.22585226E+04 0.75191291E+05 18.970337 15.180924 0.851180 2.063664 0.996483 52.334060 145.251405 0.480795 0.382651 -1.158805 0.004851 0.021303 0.005465 0.022521 0.017048 0.025870 0.029140 -0.063763 -0.104513 -0.054837 -0.011057 0.065894 23.670515 30.401937 0.681899 0.211030 19.617198 -5.008495 20.992410 0.000001 47 Zn -8.854622 12.164396 14.305930 0.583898 116.678480 0.22587181E+04 0.75200586E+05 18.972110 15.182488 0.850079 2.063320 0.996483 52.338192 145.272872 0.480720 0.382697 -1.158753 0.018455 0.011677 -0.005442 0.022507 0.033291 -0.018673 -0.033795 0.028170 -0.104439 -0.054555 -0.011118 0.065673 23.673012 20.389806 -2.859841 4.793359 29.636585 1.469591 20.992644 0.000000 48 Zn -4.461422 18.468950 14.253011 0.583898 116.691326 0.22589853E+04 0.75211455E+05 18.973236 15.183180 0.850254 2.063379 0.996480 52.337677 145.271779 0.480720 0.382687 -1.158765 -0.007192 -0.019636 -0.008318 0.022505 0.024515 0.017693 0.017570 -0.099093 -0.027048 -0.054934 -0.010941 0.065875 23.674555 25.691829 2.673774 -0.565168 19.162618 -6.106312 26.169217 0.000001 49 H 19.441502 -5.455467 13.364418 0.081339 1.314064 0.95883312E+01 0.98574887E+02 1.987958 1.816034 -1.056287 2.364953 0.996724 3.754959 10.787478 0.461898 1.289842 -0.706930 -0.050894 -0.009259 -0.009532 0.052600 0.004300 0.006138 -0.010158 0.031380 -0.017497 -0.021298 0.001119 0.020179 2.069185 2.961960 0.228260 0.207257 1.598002 -0.109913 1.647592 0.000000 50 H 23.044141 -4.065051 12.984678 0.117569 1.063987 0.74855014E+01 0.73128935E+02 1.797286 1.657572 -1.111931 2.361359 0.995765 3.643546 10.572986 0.455494 1.376433 -0.688013 0.035626 0.019881 -0.014538 0.043311 0.007016 0.000609 -0.010396 0.019374 -0.007515 -0.017557 0.003776 0.013781 1.897213 2.180410 0.495214 -0.368464 1.807610 -0.392663 1.703619 0.000000 51 H 18.685387 -8.722838 18.004603 0.078233 1.402979 0.10502905E+02 0.10935458E+03 2.005874 1.849838 -0.995687 2.388233 0.997663 3.650794 10.212292 0.481492 1.221770 -0.723854 -0.048947 -0.008384 -0.016348 0.052282 0.012099 0.004897 -0.007807 0.034186 0.004528 -0.024744 0.004247 0.020497 2.046004 2.739103 -0.028255 0.380393 1.543297 -0.068039 1.855612 0.000001 52 H -8.147339 -8.903869 20.199749 0.111827 1.314291 0.95701311E+01 0.97091484E+02 1.908877 1.758214 -0.990170 2.407874 0.998306 3.416187 9.350510 0.498409 1.211314 -0.727362 0.030821 -0.005293 0.033279 0.045667 0.009016 0.010782 -0.008941 0.035828 -0.000492 -0.025288 0.001744 0.023544 1.989529 1.788174 -0.119885 0.451418 1.583856 -0.336885 2.596557 -0.000000 53 H -5.760939 -5.062232 14.804983 0.099292 1.360959 0.10005679E+02 0.10511919E+03 2.121365 1.913688 -1.452080 2.192651 0.991603 3.986309 12.001236 0.424760 1.372546 -0.688403 0.035797 0.017282 -0.009490 0.040868 -0.005640 0.002040 -0.004506 0.024613 -0.010179 -0.013454 -0.002251 0.015705 2.279904 2.663148 0.581302 -0.431775 2.158898 -0.512878 2.017667 -0.000001 54 H -6.595070 -7.073568 18.278996 0.099479 1.560992 0.12416597E+02 0.13436244E+03 2.159989 2.018654 -1.034127 2.385169 0.997578 3.587866 10.122542 0.459916 1.230701 -0.724912 0.027290 0.013578 0.023292 0.038361 -0.002175 0.010689 -0.000326 -0.006972 0.029230 -0.013590 -0.001200 0.014790 2.187800 2.434197 0.303584 0.442022 1.769807 0.072172 2.359396 -0.000003 55 H -11.623916 -4.705705 23.384670 0.081328 1.314384 0.95911242E+01 0.98610846E+02 1.988283 1.816301 -1.056365 2.364911 0.996723 3.755318 10.788929 0.461864 1.289844 -0.706930 0.008229 -0.051072 0.009535 0.052602 -0.006517 0.011645 -0.002374 -0.029810 -0.017521 -0.021321 0.001147 0.020174 2.069529 1.606323 -0.251196 0.172770 2.954438 -0.158788 1.647826 0.000000 56 H -11.513879 -0.845626 23.764410 0.117550 1.063961 0.74851252E+01 0.73125236E+02 1.797353 1.657598 -1.112037 2.361313 0.995762 3.643715 10.573897 0.455457 1.376546 -0.687990 0.006878 0.040217 0.014540 0.043315 -0.000631 0.010027 0.002919 -0.023882 -0.007516 -0.017578 0.003787 0.013791 1.897325 1.537840 0.268090 0.247416 2.450414 0.478392 1.703720 0.000000 57 H 15.552847 -6.507778 18.744485 0.078232 1.402911 0.10502303E+02 0.10934688E+03 2.005796 1.849773 -0.995839 2.388174 0.997663 3.650888 10.212527 0.481505 1.221753 -0.723855 0.008407 -0.048938 0.016349 0.052277 -0.001339 0.009013 -0.001995 -0.041807 0.004541 -0.024761 0.004267 0.020494 2.045918 1.693901 -0.397787 0.190939 2.588306 -0.335950 1.855548 0.000001 58 H 14.324627 -3.577026 16.549339 0.111819 1.318938 0.96099297E+01 0.97593583E+02 1.913703 1.762188 -0.990246 2.407841 0.998306 3.416942 9.356392 0.497725 1.211757 -0.727316 -0.015263 0.027282 -0.033273 0.045654 -0.004226 0.012032 -0.007142 -0.039163 -0.000455 -0.025282 0.001791 0.023491 1.994854 1.685875 -0.158115 0.470135 1.694103 -0.314616 2.604585 -0.000000 59 H -12.854125 -0.046470 21.944105 0.099309 1.353685 0.99439812E+01 0.10432705E+03 2.114730 1.908386 -1.452179 2.192602 0.991602 3.986021 11.998666 0.425075 1.373421 -0.688178 0.004370 0.039501 0.009466 0.040854 -0.012120 0.004933 -0.000385 -0.012032 -0.010094 -0.013472 -0.002205 0.015677 2.272271 1.844260 0.292072 0.337875 2.961219 0.574895 2.011335 -0.000001 60 H 15.532861 -1.503402 18.470092 0.099483 1.545695 0.12270200E+02 0.13238995E+03 2.144217 2.005167 -1.033831 2.385314 0.997581 3.584786 10.100251 0.461979 1.228799 -0.725166 0.003706 0.030281 -0.023307 0.038391 0.000504 0.003891 -0.010030 0.008034 0.029209 -0.013590 -0.001249 0.014839 2.171440 1.642855 0.027010 0.078215 2.530632 -0.435690 2.340834 -0.000003 61 H 7.003313 7.973405 6.774082 0.081336 1.313965 0.95874183E+01 0.98562748E+02 1.987811 1.815910 -1.056415 2.364895 0.996724 3.754919 10.787067 0.461931 1.289788 -0.706941 0.013551 0.035668 -0.036208 0.052601 0.005169 -0.000480 -0.019511 0.006461 0.012358 -0.021295 0.001125 0.020170 2.069030 1.826022 0.282412 -0.225149 2.089142 -0.721371 2.291928 0.000000 62 H 4.836935 5.567420 8.912879 0.117565 1.064068 0.74861160E+01 0.73137526E+02 1.797496 1.657728 -1.112034 2.361309 0.995762 3.643775 10.574350 0.455430 1.376579 -0.687984 -0.033118 -0.021654 0.017605 0.043308 0.006096 -0.001306 -0.013103 0.012991 -0.006310 -0.017553 0.003777 0.013776 1.897479 2.438602 0.505617 -0.257389 1.664410 -0.235518 1.589423 0.000000 63 H 12.584306 7.829142 8.043150 0.078232 1.402230 0.10496261E+02 0.10926873E+03 2.005137 1.849226 -0.995678 2.388241 0.997663 3.650597 10.211146 0.481580 1.221733 -0.723855 0.006923 0.038101 -0.035126 0.052283 0.002813 -0.004684 -0.021356 0.005557 -0.019324 -0.024732 0.004241 0.020491 2.045227 1.720202 -0.026576 -0.034310 2.049276 -0.654188 2.366204 0.000001 64 H 13.404459 5.186946 10.738084 0.111825 1.313403 0.95622458E+01 0.96995739E+02 1.908309 1.757687 -0.990124 2.407898 0.998306 3.416118 9.350898 0.498378 1.211587 -0.727289 0.019393 -0.030205 0.028215 0.045656 0.001672 -0.000077 -0.024286 0.001128 -0.007314 -0.025271 0.001752 0.023518 1.988961 2.256900 -0.493566 0.427061 1.877371 -0.370988 1.832613 -0.000000 65 H 6.393217 4.615499 10.468590 0.099289 1.359268 0.99910596E+01 0.10492866E+03 2.119589 1.912251 -1.452120 2.192630 0.991603 3.986030 11.998817 0.424927 1.372491 -0.688401 -0.027828 -0.022926 0.019246 0.040871 -0.001202 -0.002116 -0.010384 0.006151 0.033383 -0.013437 -0.002263 0.015700 2.277888 2.930366 0.626025 -0.294784 1.957887 -0.319312 1.945411 -0.000001 66 H 10.455936 4.343927 10.948778 0.099488 1.544917 0.12262066E+02 0.13227700E+03 2.143208 2.004262 -1.033996 2.385230 0.997580 3.584239 10.096935 0.462177 1.228504 -0.725228 0.003516 -0.035387 0.014461 0.038389 -0.009260 0.009608 -0.001948 -0.006058 -0.011858 -0.013582 -0.001234 0.014816 2.170417 2.020141 -0.141455 0.021116 2.578616 -0.516161 1.912493 -0.000003 67 H 15.184727 2.188230 5.475614 0.081341 1.314709 0.95939480E+01 0.98646988E+02 1.988609 1.816568 -1.056528 2.364838 0.996723 3.755510 10.789816 0.461830 1.289844 -0.706931 0.029119 0.024665 0.036204 0.052602 0.001995 0.018257 0.006981 -0.011525 0.012366 -0.021318 0.001114 0.020205 2.069884 1.883141 0.302517 0.605470 2.033591 0.452993 2.292921 0.000000 68 H 13.638429 -0.656280 3.336817 0.117551 1.063931 0.74846824E+01 0.73118572E+02 1.797191 1.657448 -1.111915 2.361361 0.995766 3.643478 10.572447 0.455527 1.376378 -0.688023 -0.009384 -0.038443 -0.017608 0.043313 0.000661 0.011943 0.005626 -0.017765 -0.006309 -0.017579 0.003773 0.013806 1.897153 1.432414 0.149911 0.136191 2.669901 0.321117 1.589142 0.000000 69 H 13.188386 7.401937 4.206546 0.078240 1.402515 0.10498658E+02 0.10929861E+03 2.005322 1.849373 -0.995599 2.388282 0.997664 3.650640 10.211099 0.481592 1.221649 -0.723876 0.033618 0.019228 0.035125 0.052284 0.000447 0.018589 0.011552 -0.007873 -0.019336 -0.024755 0.004238 0.020517 2.045423 2.029625 0.082743 0.605438 1.740213 0.250426 2.366432 0.000001 70 H 10.423879 7.294412 1.511612 0.111829 1.319687 0.96160468E+01 0.97663080E+02 1.913843 1.762322 -0.990075 2.407912 0.998306 3.416388 9.352675 0.497928 1.211171 -0.727465 -0.034943 0.008209 -0.028222 0.045661 0.000951 0.022882 0.008187 -0.002986 -0.007319 -0.025287 0.001751 0.023536 1.994991 2.236902 -0.505668 0.494459 1.910257 -0.280328 1.837815 -0.000000 71 H 12.222173 0.493665 1.781106 0.099300 1.351492 0.99250440E+01 0.10407741E+03 2.112138 1.906305 -1.452126 2.192626 0.991603 3.985400 11.993352 0.425401 1.373042 -0.688234 -0.012340 -0.033874 -0.019243 0.040866 -0.002867 0.009106 0.005495 -0.003228 0.033394 -0.013455 -0.002277 0.015732 2.269280 1.667394 0.180227 0.201624 3.201589 0.382075 1.938858 -0.000001 72 H 10.611899 4.233507 1.300918 0.099494 1.552110 0.12329972E+02 0.13317297E+03 2.149376 2.009575 -1.034057 2.385207 0.997579 3.584805 10.099696 0.461715 1.228224 -0.725380 -0.034524 -0.008479 -0.014460 0.038378 -0.005296 0.005040 -0.008398 0.016357 -0.011842 -0.013571 -0.001240 0.014811 2.176778 2.613804 0.065740 0.495944 1.998907 0.152840 1.917625 -0.000003 73 H 9.439818 0.157219 22.541891 0.081336 1.313967 0.95874377E+01 0.98563004E+02 1.987813 1.815912 -1.056414 2.364895 0.996724 3.754921 10.787078 0.461930 1.289789 -0.706941 -0.050895 -0.003621 0.012786 0.052601 0.003164 -0.006768 0.002100 0.017377 -0.059504 -0.021295 0.001125 0.020170 2.069033 2.961717 0.065334 -0.301285 1.730263 0.033493 1.515120 0.000000 74 H 13.042444 -0.866864 21.527616 0.117565 1.064068 0.74861190E+01 0.73137561E+02 1.797496 1.657728 -1.112034 2.361309 0.995762 3.643775 10.574350 0.455430 1.376579 -0.687984 0.035621 -0.022533 -0.009951 0.043308 -0.002979 -0.006356 0.002661 0.005924 -0.047868 -0.017553 0.003777 0.013776 1.897479 2.180739 -0.566878 -0.244702 2.069996 0.241427 1.441702 0.000000 75 H 8.683710 5.809427 23.051478 0.078232 1.402229 0.10496248E+02 0.10926856E+03 2.005136 1.849224 -0.995678 2.388241 0.997663 3.650597 10.211145 0.481580 1.221733 -0.723855 -0.048949 -0.009963 0.015434 0.052283 -0.001806 -0.012909 -0.004464 0.012915 -0.059319 -0.024732 0.004241 0.020491 2.045226 2.737912 0.343386 -0.165624 1.835797 -0.101164 1.561968 0.000001 76 H 11.856271 7.800985 22.110701 0.111825 1.313404 0.95622506E+01 0.96995804E+02 1.908310 1.757688 -0.990125 2.407897 0.998306 3.416119 9.350903 0.498378 1.211588 -0.727289 0.030812 0.031462 -0.012051 0.045656 0.004824 -0.013182 -0.003165 0.014811 -0.063451 -0.025271 0.001752 0.023518 1.988962 1.787715 0.450747 -0.121859 2.634271 -0.269976 1.544901 -0.000000 77 H 14.242663 1.208156 21.481067 0.099289 1.359268 0.99910634E+01 0.10492871E+03 2.119591 1.912252 -1.452121 2.192630 0.991603 3.986030 11.998820 0.424926 1.372492 -0.688400 0.035797 -0.016860 -0.010232 0.040871 0.004595 0.003874 -0.000856 0.015289 -0.038070 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9.597735 7.502870 -0.078945 1.994362 0.998489 28.436960 79.158088 0.635895 0.395177 -1.094951 -0.070265 -0.095082 -0.004483 0.118313 -0.005332 0.003284 -0.028052 -0.028975 0.145834 -0.039789 -0.020366 0.060155 11.710999 10.838799 5.995640 3.395754 12.650706 1.570644 11.643493 0.000001 981 N 2.538183 20.896964 8.191372 -0.330920 40.712926 0.56033237E+03 0.13814270E+05 9.867410 7.620832 -0.010972 1.990856 0.999400 29.707064 83.019764 0.639195 0.388678 -1.100094 0.026579 0.033837 0.101195 0.109963 0.012565 0.004583 -0.048905 -0.002985 -0.069835 -0.059000 0.010304 0.048696 11.956446 10.969636 4.954371 4.333569 10.879869 1.137577 14.019832 0.000001 982 N 0.558809 18.920932 5.640985 -0.329471 42.829140 0.57359947E+03 0.14232791E+05 10.298091 7.739458 -0.048326 1.980007 0.999131 29.804283 83.722835 0.630349 0.391601 -1.097383 -0.044532 -0.080617 -0.027707 0.096176 -0.014095 -0.002709 -0.021773 -0.036014 0.100929 -0.041092 -0.003678 0.044770 12.869107 6.784429 3.215060 2.196865 13.393104 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0.006194 -0.063485 -0.034757 -0.021690 0.056448 12.893197 9.970898 1.870758 5.931953 12.193052 5.920036 16.515640 0.000001 986 N 19.705786 24.017216 1.985676 -0.260492 38.426710 0.53418895E+03 0.13020396E+05 9.597740 7.502873 -0.078944 1.994363 0.998489 28.436961 79.158090 0.635895 0.395177 -1.094951 -0.066223 0.045087 -0.087061 0.118313 -0.026331 -0.009476 0.034777 -0.041830 -0.067374 -0.039789 -0.020366 0.060155 11.711008 8.680934 -2.314150 4.706165 9.208742 0.492092 17.243346 0.000001 987 N 8.854163 9.487192 24.450148 -0.330920 40.712935 0.56033228E+03 0.13814267E+05 9.867412 7.620832 -0.010973 1.990856 0.999400 29.707064 83.019766 0.639195 0.388678 -1.100094 0.023043 0.069469 0.082066 0.109962 -0.046609 -0.014542 -0.024027 0.007393 -0.007238 -0.058999 0.010304 0.048696 11.956448 7.775857 -2.234727 3.126760 10.166595 2.209234 17.926891 0.000001 988 N 7.650924 8.540882 20.988384 -0.329471 42.829150 0.57359969E+03 0.14232798E+05 10.298094 7.739460 -0.048327 1.980007 0.999131 29.804284 83.722843 0.630349 0.391601 -1.097383 -0.061162 0.010433 -0.073486 0.096176 -0.017173 -0.009504 0.026846 -0.017765 -0.089554 -0.041092 -0.003678 0.044769 12.869110 10.638053 1.049038 5.891270 13.009317 5.696000 14.959961 0.000001 989 N 7.211464 10.648307 22.470842 -0.132404 42.530671 0.47296466E+03 0.11186262E+05 10.396702 7.141282 -0.114769 1.997323 0.998339 27.054962 74.266266 0.640464 0.404348 -1.088330 -0.130660 0.100117 0.014686 0.165261 0.060294 -0.017672 0.038147 -0.091618 0.191491 -0.113840 0.027982 0.085858 14.099941 9.305011 1.975834 5.495056 12.622513 8.675214 20.372299 0.000001 990 N 6.853410 11.771400 23.200924 -0.194332 38.357878 0.47139674E+03 0.11073927E+05 9.440017 6.912366 0.640840 2.200297 0.999534 27.974650 75.060077 0.685951 0.380100 -1.111873 0.162740 -0.215720 0.049211 0.274665 0.124373 -0.041507 0.134417 -0.074539 0.340381 -0.227159 0.026387 0.200772 11.900047 6.889895 0.422685 3.599703 10.822958 4.713568 17.987288 -0.000002 991 N 8.520272 2.812886 23.440773 -0.255127 41.092883 0.53871223E+03 0.13158847E+05 10.125694 7.567093 -0.107577 1.987882 0.997780 28.424083 79.216846 0.629090 0.398596 -1.092555 -0.105603 -0.014900 0.050788 0.118124 -0.003923 0.018264 -0.023322 -0.016785 0.132919 -0.034905 -0.021558 0.056463 12.893636 23.204589 1.197095 0.918559 6.529477 -1.168669 8.946843 0.000001 992 N 0.492051 4.135117 22.276072 -0.260503 38.427181 0.53420747E+03 0.13020957E+05 9.597770 7.503007 -0.078920 1.994366 0.998489 28.437445 79.159715 0.635889 0.395177 -1.094951 0.071892 -0.049090 0.080097 0.118295 0.015163 -0.039103 -0.007121 0.037675 0.087824 -0.039860 -0.020266 0.060125 11.710841 16.718659 -3.859104 2.316619 7.374577 -2.887401 11.039286 0.000001 993 N 2.618628 3.617993 22.747440 -0.330873 40.712729 0.56031651E+03 0.13813551E+05 9.866761 7.620261 -0.010886 1.990867 0.999401 29.705907 83.011032 0.639288 0.388631 -1.100146 -0.107477 -0.009778 0.021247 0.109993 -0.028896 -0.005230 -0.010908 -0.039224 0.139710 -0.059110 0.010267 0.048843 11.955535 17.772704 -3.823418 -0.037683 7.413984 -2.265906 10.679917 0.000001 994 N 6.292276 2.817410 23.183530 -0.329498 42.832332 0.57363411E+03 0.14233879E+05 10.298657 7.739734 -0.048373 1.979981 0.999132 29.804883 83.725446 0.630332 0.391605 -1.097379 0.075430 -0.020582 0.055963 0.096151 0.020354 -0.027071 0.002005 0.020194 0.085002 -0.041154 -0.003609 0.044763 12.869769 21.967879 1.858168 0.797813 6.200306 -1.505814 10.441122 0.000001 995 N 14.236580 16.619970 0.259694 -0.132399 42.535218 0.47302899E+03 0.11187997E+05 10.397218 7.141715 -0.114764 1.997308 0.998335 27.054992 74.263439 0.640461 0.404342 -1.088350 -0.015658 0.003344 0.164459 0.165236 -0.004094 -0.043091 0.002254 0.047071 -0.311662 -0.113714 0.028067 0.085647 14.100134 27.709608 0.122166 -0.941584 6.040564 -0.437712 8.550232 0.000000 996 N 13.230408 16.461559 1.200470 -0.194335 38.339887 0.47114645E+03 0.11066471E+05 9.436592 6.910039 0.640687 2.200250 0.999533 27.973618 75.049590 0.686146 0.380046 -1.111924 0.007233 0.095527 -0.257395 0.274645 0.009515 -0.087302 0.069603 0.175035 -0.558915 -0.227073 0.026493 0.200580 11.895750 20.879174 -1.831940 -0.809335 7.011334 -1.522956 7.796742 -0.000002 997 N -10.189850 16.042850 13.308315 -0.255176 41.095880 0.53876704E+03 0.13160537E+05 10.126292 7.567610 -0.107637 1.987851 0.997779 28.425107 79.221074 0.629051 0.398610 -1.092544 0.021138 -0.104512 -0.050771 0.118098 0.002234 0.028199 -0.009292 0.017950 0.132899 -0.034857 -0.021656 0.056513 12.894147 7.630118 -4.309096 1.408662 22.104007 -0.476537 8.948315 0.000001 998 N -6.267176 8.914522 14.473016 -0.260513 38.428539 0.53421910E+03 0.13021237E+05 9.597820 7.502958 -0.078757 1.994407 0.998487 28.437543 79.158496 0.635911 0.395164 -1.094967 -0.070262 0.051422 -0.080100 0.118308 -0.000040 -0.006200 0.039400 -0.048325 0.087758 -0.039801 -0.020452 0.060253 11.711237 10.838767 -5.938783 3.494480 13.256067 -1.221480 11.038877 0.000001 999 N -7.463584 10.747099 14.001648 -0.330872 40.706467 0.56023481E+03 0.13811052E+05 9.865805 7.619779 -0.010895 1.990894 0.999400 29.704760 83.006733 0.639298 0.388639 -1.100139 0.026602 -0.104555 -0.021277 0.109964 -0.010145 0.008654 0.008749 0.066798 0.139715 -0.059130 0.010220 0.048911 11.954447 10.967730 -6.229053 2.123773 14.217506 0.790090 10.678105 0.000001 1000 N -9.442924 13.943786 13.565558 -0.329484 42.831141 0.57361668E+03 0.14233334E+05 10.298414 7.739594 -0.048212 1.980032 0.999132 29.804549 83.724093 0.630341 0.391603 -1.097381 -0.044558 0.064246 -0.055972 0.096156 0.009482 -0.010784 0.025014 -0.041320 0.084931 -0.041118 -0.003769 0.044886 12.869663 6.784661 -3.510580 1.686144 21.384155 -0.252076 10.440173 0.000001 1001 N -9.079478 11.890109 11.990002 -0.132396 42.527206 0.47295750E+03 0.11185862E+05 10.395594 7.140977 -0.114727 1.997341 0.998337 27.053857 74.258380 0.640522 0.404319 -1.088367 0.008397 -0.013666 -0.164468 0.165249 -0.018002 -0.016418 0.039982 -0.031483 -0.311682 -0.113751 0.028048 0.085703 14.097696 8.370895 -6.713988 0.097643 25.374465 1.036935 8.547727 0.000000 1002 N -8.893456 10.888659 11.049226 -0.194348 38.344011 0.47126054E+03 0.11069574E+05 9.436252 6.910403 0.640827 2.200288 0.999533 27.973037 75.044007 0.686214 0.379994 -1.111986 0.087616 0.038678 0.257375 0.274617 -0.047622 -0.094691 0.059253 -0.148142 -0.558679 -0.227017 0.026392 0.200625 11.894354 9.702793 -5.780099 1.166756 18.181092 1.271199 7.799178 -0.000002 1003 N -5.030110 15.936806 17.582479 -0.255191 41.094422 0.53873798E+03 0.13159585E+05 10.125756 7.567156 -0.107343 1.987940 0.997778 28.424926 79.218576 0.629104 0.398583 -1.092568 0.083685 0.030392 -0.077598 0.118103 -0.028826 0.028580 -0.008779 0.038643 -0.063444 -0.034911 -0.021525 0.056436 12.893844 10.769001 2.154161 -3.605135 11.394369 -7.567256 16.518162 0.000001 1004 N -3.928351 19.512222 10.264020 -0.260513 38.428427 0.53422165E+03 0.13021449E+05 9.598132 7.503211 -0.078779 1.994399 0.998487 28.437993 79.162882 0.635864 0.395188 -1.094939 0.064595 -0.047398 0.087053 0.118310 -0.007327 -0.035822 -0.002468 0.065604 -0.067438 -0.039621 -0.020446 0.060067 11.711421 10.605384 -1.634419 1.105078 7.285222 -4.600833 17.243656 0.000001 1005 N -4.008555 18.582372 12.298940 -0.330895 40.710275 0.56027909E+03 0.13812432E+05 9.866409 7.620036 -0.010990 1.990846 0.999401 29.705545 83.010093 0.639292 0.388634 -1.100141 0.057833 0.044881 -0.082085 0.109986 -0.038571 0.017925 0.021875 0.052813 -0.007283 -0.059141 0.010439 0.048702 11.955189 11.304820 -0.986901 -1.040818 6.636088 -3.683504 17.924659 0.000001 1006 N -4.499624 17.132578 15.760704 -0.329509 42.831333 0.57363711E+03 0.14233949E+05 10.298381 7.739697 -0.048264 1.980008 0.999132 29.804973 83.725252 0.630342 0.391599 -1.097385 0.030229 -0.054139 0.073474 0.096142 -0.007780 -0.028334 0.000205 0.035360 -0.089442 -0.040941 -0.003726 0.044667 12.869649 12.086593 1.561270 -3.407090 11.561155 -7.453467 14.961200 0.000001 1007 N -2.366256 17.420690 14.278246 -0.132419 42.532636 0.47298333E+03 0.11186711E+05 10.396698 7.141253 -0.114816 1.997299 0.998338 27.054886 74.263837 0.640494 0.404328 -1.088352 0.137922 -0.089796 -0.014705 0.165234 0.075697 -0.041772 0.004110 -0.004504 0.191342 -0.113843 0.028151 0.085692 14.099984 11.012615 2.579196 -6.348440 10.914412 -8.071668 20.372925 0.000000 1008 N -1.188053 17.457459 13.548164 -0.194324 38.353023 0.47131009E+03 0.11071172E+05 9.438690 6.911241 0.640775 2.200285 0.999534 27.973287 75.049317 0.686092 0.380046 -1.111934 -0.257620 0.081529 -0.049243 0.274663 0.120125 -0.140471 -0.005551 -0.098499 0.340350 -0.227145 0.026535 0.200610 11.898668 10.117572 1.564370 -3.245271 7.591063 -4.964714 17.987370 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000041 The total net atomic charge of the unit cell is 0.000041 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= 1976328 The rms potential error without charges in kcal/mol is= 4.26595 The rms potential error with partial charges in kcal/mol is= 2.04856 The RRMSE value at monopole order= 0.48021 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.04186 The RRMSE value at monopole order with cloud penetration is= 0.47864 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.62499 The RRMSE value at dipole order= 0.14651 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.61784 The RRMSE value at dipole order with cloud penetration= 0.14483 ****************************************************** 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.