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-3.327768 21.263600 -0.317327 N 17.186437 -1.119610 20.640429 -0.282284 N 17.518020 -3.762646 22.401869 -0.271776 N 8.188652 12.388641 13.054306 -0.269115 N 5.624292 10.260166 13.513731 -0.317334 N 8.176037 9.695769 11.289825 -0.282292 N 8.507620 9.491836 14.459482 -0.271776 N 8.188652 18.616590 6.136268 -0.269117 N 5.624292 20.078701 7.749869 -0.317334 N 8.176037 18.434941 9.350604 -0.282291 N 8.507620 21.281911 7.942387 -0.271776 N 8.188652 9.511419 4.201725 -0.269116 N 5.624292 10.177782 2.128699 -0.317334 N 8.176037 12.385940 2.751870 -0.282291 N 8.507620 9.742904 0.990430 -0.271776 N 17.199052 1.116909 10.337993 -0.269115 N 14.634692 3.245384 9.878568 -0.317334 N 17.186437 3.809781 12.102474 -0.282292 N 17.518020 4.013714 8.932817 -0.271776 N 17.199052 -5.111040 17.256031 -0.269117 N 14.634692 -6.573151 15.642430 -0.317334 N 17.186437 -4.929391 14.041695 -0.282291 N 17.518020 -7.776361 15.449912 -0.271776 N 17.199052 3.994131 19.190574 -0.269116 N 14.634692 3.327768 21.263600 -0.317334 N 17.186437 1.119610 20.640429 -0.282291 N 17.518020 3.762646 22.401869 -0.271776 N 9.832148 -1.116909 10.337993 -0.269116 N 12.396508 -3.245384 9.878568 -0.317334 N 9.844763 -3.809781 12.102474 -0.282291 N 9.513180 -4.013714 8.932817 -0.271778 N 9.832148 5.111040 17.256031 -0.269115 N 12.396508 6.573151 15.642430 -0.317334 N 9.844763 4.929391 14.041695 -0.282292 N 9.513180 7.776361 15.449912 -0.271777 N 9.832148 -3.994131 19.190574 -0.269117 N 12.396508 -3.327768 21.263600 -0.317334 N 9.844763 -1.119610 20.640429 -0.282291 N 9.513180 -3.762646 22.401869 -0.271777 N 0.821748 14.622459 13.054306 -0.269116 N 3.386108 16.750934 13.513731 -0.317334 N 0.834363 17.315331 11.289825 -0.282291 N 0.502780 17.519264 14.459482 -0.271778 N 0.821748 8.394510 6.136268 -0.269115 N 3.386108 6.932399 7.749869 -0.317334 N 0.834363 8.576159 9.350604 -0.282292 N 0.502780 5.729189 7.942387 -0.271777 N 0.821748 17.499681 4.201725 -0.269117 N 3.386108 16.833318 2.128699 -0.317334 N 0.834363 14.625160 2.751870 -0.282291 N 0.502780 17.268196 0.990430 -0.271777 N 13.515600 2.193301 11.724220 0.476907 N 13.515600 -4.448728 15.630734 0.476907 N 13.515600 2.255427 19.429644 0.476906 N 4.505200 11.312249 11.668079 0.476907 N 4.505200 17.954278 7.761565 0.476907 N 4.505200 11.250123 3.962655 0.476906 N 4.505200 15.698851 11.668079 0.476906 N 4.505200 9.056822 7.761565 0.476907 N 4.505200 15.760977 3.962655 0.476907 N 13.515600 -2.193301 11.724220 0.476906 N 13.515600 4.448728 15.630734 0.476907 N 13.515600 -2.255427 19.429644 0.476907 O 12.439758 1.913736 12.222476 -0.317077 O 12.439758 -3.877443 15.623717 -0.317077 O 12.439758 1.963707 18.938405 -0.317076 O 3.429358 11.591814 11.169823 -0.317077 O 3.429358 17.382993 7.768582 -0.317077 O 3.429358 11.541843 4.453894 -0.317076 O 5.581042 15.419286 11.169823 -0.317076 O 5.581042 9.628107 7.768582 -0.317077 O 5.581042 15.469257 4.453894 -0.317077 O 14.591442 -1.913736 12.222476 -0.317076 O 14.591442 3.877443 15.623717 -0.317077 O 14.591442 -1.963707 18.938405 -0.317077 O 5.581042 11.591814 11.169823 -0.317076 O 5.581042 17.382993 7.768582 -0.317077 O 5.581042 11.541843 4.453894 -0.317075 O 14.591442 1.913736 12.222476 -0.317076 O 14.591442 -3.877443 15.623717 -0.317077 O 14.591442 1.963707 18.938405 -0.317075 O 12.439758 -1.913736 12.222476 -0.317075 O 12.439758 3.877443 15.623717 -0.317076 O 12.439758 -1.963707 18.938405 -0.317077 O 3.429358 15.419286 11.169823 -0.317075 O 3.429358 9.628107 7.768582 -0.317076 O 3.429358 15.469257 4.453894 -0.317077 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 10.446117 2.998907 10.375186 0.628530 116.321561 0.22016636E+04 0.72651389E+05 18.865421 14.990377 0.737843 2.048932 0.996838 50.556487 138.565178 0.484962 0.382741 -1.161627 0.007656 -0.013454 0.015444 0.021866 0.017438 0.000730 -0.008403 0.090055 -0.001832 -0.049425 0.000819 0.048606 23.752541 22.916026 -2.506294 0.513814 29.404835 -0.429812 18.936762 0.000001 2 Zn 10.446117 -6.019829 15.607576 0.628530 116.321355 0.22016588E+04 0.72651171E+05 18.865386 14.990350 0.737843 2.048932 0.996838 50.556454 138.564934 0.484963 0.382741 -1.161628 0.007657 0.020101 0.003935 0.021867 -0.008087 -0.015468 -0.014902 0.049695 -0.122911 -0.049426 0.000820 0.048606 23.752511 22.915946 1.698162 1.913546 21.926033 4.747794 26.415554 0.000001 3 Zn 10.446117 3.020921 20.801836 0.628528 116.322037 0.22016755E+04 0.72651890E+05 18.865478 14.990423 0.737835 2.048928 0.996838 50.556604 138.565672 0.484961 0.382742 -1.161627 0.007656 -0.006644 -0.019371 0.021863 -0.009352 0.014735 0.023301 0.064250 -0.079262 -0.049424 0.000817 0.048608 23.752608 22.916128 0.808131 -2.427407 21.181555 -4.317859 27.160142 0.000001 4 Zn 1.435717 10.506643 13.017113 0.628530 116.321572 0.22016637E+04 0.72651392E+05 18.865422 14.990377 0.737843 2.048932 0.996838 50.556488 138.565184 0.484962 0.382741 -1.161627 0.007656 0.013454 -0.015444 0.021866 -0.017438 -0.000730 -0.008403 0.090055 -0.001832 -0.049425 0.000819 0.048606 23.752543 22.916028 2.506296 -0.513813 29.404842 -0.429812 18.936761 0.000001 5 Zn 1.435717 19.525379 7.784723 0.628530 116.321342 0.22016586E+04 0.72651166E+05 18.865384 14.990349 0.737843 2.048932 0.996838 50.556453 138.564926 0.484963 0.382741 -1.161628 0.007657 -0.020101 -0.003935 0.021867 0.008087 0.015468 -0.014902 0.049695 -0.122911 -0.049426 0.000820 0.048606 23.752506 22.915942 -1.698161 -1.913544 21.926031 4.747791 26.415546 0.000001 6 Zn 1.435717 10.484629 2.590463 0.628528 116.322034 0.22016754E+04 0.72651887E+05 18.865478 14.990423 0.737835 2.048928 0.996838 50.556603 138.565669 0.484961 0.382742 -1.161627 0.007656 0.006644 0.019371 0.021863 0.009352 -0.014735 0.023301 0.064250 -0.079262 -0.049424 0.000817 0.048608 23.752608 22.916127 -0.808132 2.427406 21.181556 -4.317860 27.160141 0.000001 7 Zn 7.574683 16.504457 13.017113 0.628528 116.322060 0.22016758E+04 0.72651904E+05 18.865482 14.990426 0.737833 2.048928 0.996838 50.556606 138.565692 0.484961 0.382742 -1.161627 -0.007656 -0.013454 -0.015439 0.021863 -0.017437 0.000732 0.008400 0.090058 -0.001838 -0.049424 0.000816 0.048608 23.752617 22.916137 2.506247 0.513848 29.404901 0.429882 18.936813 0.000001 8 Zn 7.574683 7.485721 7.784723 0.628530 116.321589 0.22016644E+04 0.72651422E+05 18.865425 14.990380 0.737843 2.048932 0.996838 50.556496 138.565219 0.484962 0.382741 -1.161627 -0.007656 0.020102 -0.003929 0.021866 0.008086 -0.015466 0.014899 0.049695 -0.122914 -0.049424 0.000819 0.048606 23.752545 22.916032 -1.698124 1.913614 21.926012 -4.747710 26.415592 0.000001 9 Zn 7.574683 16.526471 2.590463 0.628530 116.321383 0.22016593E+04 0.72651195E+05 18.865390 14.990352 0.737842 2.048931 0.996838 50.556462 138.564969 0.484963 0.382741 -1.161628 -0.007656 -0.006643 0.019376 0.021867 0.009352 0.014737 -0.023302 0.064246 -0.079260 -0.049425 0.000820 0.048606 23.752515 22.915950 -0.808110 -2.427432 21.181472 4.317914 27.160123 0.000001 10 Zn 16.585083 -2.998907 10.375186 0.628528 116.322058 0.22016758E+04 0.72651904E+05 18.865483 14.990426 0.737833 2.048928 0.996838 50.556606 138.565692 0.484961 0.382742 -1.161627 -0.007656 0.013454 0.015439 0.021863 0.017437 -0.000732 0.008400 0.090058 -0.001838 -0.049424 0.000816 0.048608 23.752617 22.916137 -2.506247 -0.513849 29.404900 0.429883 18.936814 0.000001 11 Zn 16.585083 6.019829 15.607576 0.628530 116.321599 0.22016645E+04 0.72651426E+05 18.865426 14.990380 0.737843 2.048932 0.996838 50.556497 138.565225 0.484962 0.382741 -1.161627 -0.007656 -0.020102 0.003929 0.021866 -0.008086 0.015466 0.014899 0.049695 -0.122914 -0.049424 0.000819 0.048606 23.752548 22.916034 1.698123 -1.913616 21.926011 -4.747714 26.415598 0.000001 12 Zn 16.585083 -3.020921 20.801836 0.628530 116.321384 0.22016593E+04 0.72651196E+05 18.865390 14.990352 0.737842 2.048931 0.996838 50.556462 138.564970 0.484963 0.382741 -1.161628 -0.007656 0.006643 -0.019376 0.021867 -0.009352 -0.014737 -0.023302 0.064246 -0.079260 -0.049425 0.000820 0.048606 23.752515 22.915950 0.808110 2.427432 21.181472 4.317913 27.160124 0.000001 13 Zn 7.574683 10.506643 13.017113 0.628530 116.321971 0.22016721E+04 0.72651761E+05 18.865480 14.990417 0.737829 2.048927 0.996838 50.556576 138.565648 0.484961 0.382742 -1.161626 -0.007657 0.013454 -0.015445 0.021867 0.017437 0.000732 -0.008402 0.090053 -0.001831 -0.049424 0.000819 0.048604 23.752626 22.916098 -2.506332 0.513850 29.404960 -0.429835 18.936821 0.000001 14 Zn 7.574683 19.525379 7.784723 0.628530 116.321745 0.22016671E+04 0.72651537E+05 18.865443 14.990389 0.737829 2.048927 0.996838 50.556542 138.565393 0.484962 0.382741 -1.161627 -0.007657 -0.020102 -0.003935 0.021868 -0.008085 -0.015468 -0.014902 0.049694 -0.122907 -0.049425 0.000820 0.048604 23.752590 22.916013 1.698211 1.913557 21.926126 4.747828 26.415631 0.000001 15 Zn 7.574683 10.484629 2.590463 0.628528 116.322436 0.22016839E+04 0.72652258E+05 18.865537 14.990463 0.737821 2.048923 0.996838 50.556692 138.566135 0.484960 0.382742 -1.161626 -0.007657 0.006644 0.019372 0.021864 -0.009353 0.014734 0.023300 0.064248 -0.079261 -0.049423 0.000817 0.048606 23.752691 22.916199 0.808117 -2.427457 21.181610 -4.317873 27.160265 0.000001 16 Zn 16.585083 2.998907 10.375186 0.628530 116.321959 0.22016720E+04 0.72651756E+05 18.865479 14.990417 0.737829 2.048927 0.996838 50.556575 138.565641 0.484961 0.382742 -1.161626 -0.007657 -0.013454 0.015445 0.021867 -0.017437 -0.000732 -0.008402 0.090053 -0.001831 -0.049424 0.000819 0.048604 23.752623 22.916096 2.506330 -0.513852 29.404952 -0.429836 18.936822 0.000001 17 Zn 16.585083 -6.019829 15.607576 0.628530 116.321761 0.22016673E+04 0.72651546E+05 18.865445 14.990390 0.737829 2.048927 0.996838 50.556544 138.565404 0.484962 0.382741 -1.161627 -0.007657 0.020102 0.003935 0.021868 0.008085 0.015468 -0.014902 0.049694 -0.122908 -0.049425 0.000820 0.048604 23.752594 22.916016 -1.698212 -1.913559 21.926128 4.747832 26.415638 0.000001 18 Zn 16.585083 3.020921 20.801836 0.628528 116.322439 0.22016840E+04 0.72652261E+05 18.865537 14.990464 0.737820 2.048923 0.996838 50.556692 138.566138 0.484960 0.382742 -1.161626 -0.007657 -0.006644 -0.019372 0.021864 0.009353 -0.014734 0.023300 0.064248 -0.079261 -0.049423 0.000817 0.048606 23.752692 22.916199 -0.808117 2.427457 21.181610 -4.317873 27.160267 0.000001 19 Zn 10.446117 -2.998907 10.375186 0.628528 116.322458 0.22016842E+04 0.72652273E+05 18.865541 14.990466 0.737819 2.048923 0.996838 50.556694 138.566156 0.484959 0.382742 -1.161626 0.007657 0.013454 0.015440 0.021864 -0.017437 0.000733 0.008400 0.090056 -0.001837 -0.049423 0.000816 0.048607 23.752701 22.916208 2.506283 0.513886 29.405020 0.429906 18.936874 0.000001 20 Zn 10.446117 6.019829 15.607576 0.628530 116.322000 0.22016730E+04 0.72651796E+05 18.865484 14.990420 0.737829 2.048927 0.996838 50.556586 138.565690 0.484961 0.382742 -1.161626 0.007657 -0.020102 0.003929 0.021867 0.008085 -0.015467 0.014899 0.049694 -0.122911 -0.049423 0.000819 0.048604 23.752630 22.916104 -1.698174 1.913629 21.926106 -4.747751 26.415680 0.000001 21 Zn 10.446117 -3.020921 20.801836 0.628530 116.321781 0.22016677E+04 0.72651565E+05 18.865448 14.990392 0.737828 2.048926 0.996838 50.556550 138.565434 0.484962 0.382741 -1.161627 0.007657 0.006643 -0.019376 0.021868 0.009353 0.014736 -0.023302 0.064244 -0.079259 -0.049424 0.000820 0.048605 23.752597 22.916020 -0.808096 -2.427482 21.181525 4.317926 27.160247 0.000001 22 Zn 1.435717 16.504457 13.017113 0.628528 116.322462 0.22016843E+04 0.72652276E+05 18.865541 14.990466 0.737819 2.048923 0.996838 50.556695 138.566159 0.484959 0.382742 -1.161626 0.007657 -0.013454 -0.015440 0.021864 0.017437 -0.000733 0.008400 0.090056 -0.001837 -0.049423 0.000816 0.048607 23.752700 22.916207 -2.506283 -0.513886 29.405019 0.429906 18.936873 0.000001 23 Zn 1.435717 7.485721 7.784723 0.628530 116.321988 0.22016728E+04 0.72651791E+05 18.865483 14.990420 0.737829 2.048927 0.996838 50.556584 138.565684 0.484961 0.382742 -1.161626 0.007657 0.020102 -0.003929 0.021867 -0.008085 0.015467 0.014899 0.049694 -0.122911 -0.049423 0.000819 0.048605 23.752628 22.916102 1.698174 -1.913626 21.926106 -4.747748 26.415675 0.000001 24 Zn 1.435717 16.526471 2.590463 0.628530 116.321779 0.22016677E+04 0.72651563E+05 18.865448 14.990392 0.737828 2.048926 0.996838 50.556549 138.565433 0.484962 0.382741 -1.161627 0.007657 -0.006643 0.019376 0.021868 -0.009353 -0.014736 -0.023302 0.064244 -0.079259 -0.049424 0.000820 0.048605 23.752598 22.916021 0.808097 2.427483 21.181526 4.317927 27.160247 0.000001 25 H 8.026464 1.206046 9.340545 0.100386 1.529240 0.11143596E+02 0.11762537E+03 2.123506 1.907428 -1.038782 2.374076 0.997494 3.623267 10.168093 0.473945 1.224341 -0.724275 -0.030589 0.022148 -0.019965 0.042718 -0.002359 0.028883 0.005404 -0.004471 -0.050044 -0.037042 0.011201 0.025841 2.260254 2.385145 -0.712023 0.408090 2.637116 -0.414454 1.758500 -0.000001 26 H 12.304602 4.228588 8.086718 0.115932 1.295552 0.90745120E+01 0.90971682E+02 1.897022 1.715971 -0.997140 2.411337 0.997978 3.390105 9.265200 0.502106 1.216825 -0.725545 -0.020811 0.020673 -0.033358 0.044421 -0.001234 -0.002679 -0.022699 0.013905 0.024022 -0.026290 0.003046 0.023244 2.003021 2.280516 -0.394343 0.610155 1.674747 -0.418316 2.053802 -0.000000 27 H 7.779579 3.934167 11.955804 0.102374 1.405160 0.10308620E+02 0.10629428E+03 1.982667 1.817791 -0.858396 2.461792 0.999135 3.444835 9.432756 0.494172 1.202039 -0.730482 -0.037280 -0.006662 -0.020815 0.043214 -0.010079 0.005615 0.020452 0.037881 -0.008929 -0.034315 0.011355 0.022959 2.049930 2.438844 0.236750 0.592291 1.670675 0.199764 2.040273 -0.000002 28 H 9.592472 2.929354 7.207167 0.106765 1.441791 0.10482020E+02 0.10838639E+03 2.011096 1.828268 -0.870829 2.459690 0.999010 3.423142 9.344919 0.495348 1.195820 -0.732425 0.011351 -0.036006 -0.023745 0.044600 -0.017534 0.008478 0.010371 -0.024527 0.055449 -0.033584 0.009894 0.023690 2.099245 1.717588 -0.426353 -0.103393 2.795900 0.381183 1.784245 0.000002 29 H 8.026464 -6.019424 17.677560 0.100387 1.529213 0.11143364E+02 0.11762229E+03 2.123479 1.907407 -1.038764 2.374085 0.997494 3.623243 10.167990 0.473949 1.224339 -0.724275 -0.030590 -0.028364 -0.009199 0.042719 0.026193 -0.012398 0.009100 0.020652 0.025325 -0.037042 0.011201 0.025841 2.260223 2.385114 0.709414 0.412575 2.337050 0.587666 2.058505 -0.000001 30 H 12.304602 -8.616541 15.686876 0.115933 1.295536 0.90743711E+01 0.90969898E+02 1.897007 1.715959 -0.997140 2.411337 0.997978 3.390071 9.265082 0.502107 1.216826 -0.725545 -0.020811 -0.039226 -0.001225 0.044421 -0.001703 0.002408 0.003138 -0.019976 -0.077618 -0.026290 0.003046 0.023244 2.003005 2.280496 0.725573 0.036433 2.321291 0.045022 1.407228 -0.000000 31 H 7.779579 -5.118603 14.007309 0.102375 1.405102 0.10308064E+02 0.10628669E+03 1.982575 1.817713 -0.858394 2.461793 0.999135 3.444765 9.432356 0.494196 1.202001 -0.730491 -0.037280 -0.014695 0.016177 0.043214 0.009902 0.005921 -0.016494 0.044735 0.011637 -0.034314 0.011355 0.022959 2.049832 2.438717 0.394535 -0.501142 1.774794 -0.259903 1.935985 -0.000002 32 H 9.592472 -8.728637 17.251821 0.106765 1.441829 0.10482362E+02 0.10839091E+03 2.011140 1.828304 -0.870847 2.459681 0.999010 3.423183 9.345104 0.495340 1.195829 -0.732423 0.011351 -0.002561 0.043054 0.044599 0.016109 0.010947 -0.011881 -0.027140 0.047601 -0.033583 0.009893 0.023690 2.099293 1.717623 0.123641 0.420945 1.707080 0.247480 2.873175 0.000002 33 H 8.026464 4.813378 19.766493 0.100386 1.529252 0.11143706E+02 0.11762687E+03 2.123520 1.907440 -1.038780 2.374077 0.997494 3.623283 10.168164 0.473943 1.224344 -0.724274 -0.030589 0.006216 0.029163 0.042718 -0.023833 -0.016484 -0.014505 0.011291 -0.002756 -0.037042 0.011201 0.025841 2.260270 2.385163 0.002594 -0.820684 1.619235 -0.173226 2.776412 -0.000001 34 H 12.304602 4.387953 23.011005 0.115933 1.295539 0.90744023E+01 0.90970267E+02 1.897005 1.715958 -0.997141 2.411337 0.997978 3.390092 9.265135 0.502109 1.216820 -0.725546 -0.020811 0.018553 0.034583 0.044422 0.002937 0.000271 0.019561 0.019340 0.040328 -0.026290 0.003046 0.023244 2.003002 2.280493 -0.331233 -0.646578 1.596752 0.373288 2.131762 -0.000000 35 H 7.779579 1.184437 20.821485 0.102375 1.405095 0.10308007E+02 0.10628598E+03 1.982571 1.817709 -0.858392 2.461794 0.999135 3.444757 9.432333 0.494196 1.202003 -0.730490 -0.037280 0.021357 0.004638 0.043214 0.000177 -0.011537 -0.003958 0.009312 -0.094631 -0.034314 0.011355 0.022959 2.049827 2.438711 -0.631266 -0.091106 2.120764 0.060153 1.590006 -0.000002 36 H 9.592472 5.799283 22.325610 0.106763 1.441877 0.10482796E+02 0.10839665E+03 2.011194 1.828350 -0.870899 2.459654 0.999009 3.423238 9.345344 0.495330 1.195839 -0.732421 0.011350 0.038566 -0.019308 0.044598 0.001424 -0.019422 0.001512 -0.045104 -0.006286 -0.033582 0.009891 0.023691 2.099351 1.717666 0.302740 -0.317561 2.367396 -0.628699 2.212991 0.000002 37 H 17.036864 12.299504 14.051754 0.100386 1.529240 0.11143593E+02 0.11762534E+03 2.123506 1.907429 -1.038782 2.374076 0.997494 3.623266 10.168092 0.473945 1.224342 -0.724275 -0.030589 -0.022148 0.019965 0.042718 0.002359 -0.028883 0.005404 -0.004471 -0.050044 -0.037042 0.011201 0.025841 2.260254 2.385145 0.712023 -0.408091 2.637117 -0.414454 1.758500 -0.000001 38 H 3.294202 9.276962 15.305581 0.115932 1.295553 0.90745126E+01 0.90971695E+02 1.897023 1.715972 -0.997140 2.411337 0.997978 3.390105 9.265202 0.502105 1.216825 -0.725545 -0.020811 -0.020673 0.033358 0.044421 0.001234 0.002679 -0.022699 0.013905 0.024022 -0.026290 0.003046 0.023244 2.003022 2.280517 0.394343 -0.610155 1.674747 -0.418316 2.053802 -0.000000 39 H 16.789979 9.571383 11.436495 0.102374 1.405160 0.10308618E+02 0.10629427E+03 1.982667 1.817791 -0.858396 2.461793 0.999135 3.444835 9.432756 0.494172 1.202039 -0.730482 -0.037280 0.006662 0.020815 0.043214 0.010079 -0.005615 0.020452 0.037881 -0.008929 -0.034315 0.011355 0.022959 2.049930 2.438844 -0.236750 -0.592291 1.670675 0.199764 2.040272 -0.000002 40 H 0.582072 10.576196 16.185132 0.106765 1.441792 0.10482032E+02 0.10838647E+03 2.011090 1.828263 -0.870829 2.459690 0.999010 3.423153 9.344928 0.495352 1.195812 -0.732427 0.011351 0.036006 0.023745 0.044600 0.017534 -0.008478 0.010371 -0.024527 0.055449 -0.033584 0.009894 0.023690 2.099238 1.717583 0.426351 0.103393 2.795891 0.381182 1.784240 0.000002 41 H 17.036864 19.524974 5.714739 0.100387 1.529213 0.11143360E+02 0.11762223E+03 2.123479 1.907406 -1.038764 2.374085 0.997494 3.623242 10.167987 0.473949 1.224339 -0.724275 -0.030590 0.028364 0.009199 0.042719 -0.026193 0.012398 0.009100 0.020652 0.025325 -0.037042 0.011201 0.025841 2.260223 2.385113 -0.709414 -0.412575 2.337050 0.587665 2.058505 -0.000001 42 H 3.294202 22.122091 7.705423 0.115933 1.295536 0.90743704E+01 0.90969884E+02 1.897007 1.715958 -0.997140 2.411337 0.997978 3.390071 9.265080 0.502108 1.216825 -0.725545 -0.020811 0.039226 0.001225 0.044421 0.001703 -0.002408 0.003138 -0.019976 -0.077618 -0.026290 0.003046 0.023244 2.003004 2.280495 -0.725572 -0.036433 2.321290 0.045022 1.407228 -0.000000 43 H 16.789979 18.624153 9.384990 0.102375 1.405101 0.10308061E+02 0.10628665E+03 1.982575 1.817712 -0.858393 2.461794 0.999135 3.444765 9.432354 0.494197 1.202000 -0.730491 -0.037280 0.014695 -0.016177 0.043214 -0.009902 -0.005921 -0.016493 0.044735 0.011637 -0.034314 0.011355 0.022959 2.049831 2.438716 -0.394535 0.501141 1.774793 -0.259903 1.935984 -0.000002 44 H 0.582072 22.234187 6.140478 0.106765 1.441828 0.10482359E+02 0.10839093E+03 2.011146 1.828310 -0.870847 2.459681 0.999010 3.423174 9.345100 0.495337 1.195836 -0.732422 0.011351 0.002561 -0.043054 0.044599 -0.016109 -0.010947 -0.011881 -0.027140 0.047601 -0.033583 0.009893 0.023690 2.099299 1.717628 -0.123642 -0.420946 1.707085 0.247482 2.873184 0.000002 45 H 17.036864 8.692172 3.625806 0.100386 1.529253 0.11143709E+02 0.11762692E+03 2.123521 1.907441 -1.038780 2.374077 0.997494 3.623283 10.168167 0.473942 1.224344 -0.724274 -0.030589 -0.006216 -0.029163 0.042718 0.023833 0.016484 -0.014505 0.011291 -0.002756 -0.037042 0.011201 0.025841 2.260271 2.385164 -0.002594 0.820685 1.619236 -0.173226 2.776414 -0.000001 46 H 3.294202 9.117597 0.381294 0.115933 1.295539 0.90744026E+01 0.90970273E+02 1.897005 1.715958 -0.997141 2.411337 0.997978 3.390092 9.265136 0.502109 1.216821 -0.725546 -0.020811 -0.018553 -0.034583 0.044422 -0.002937 -0.000271 0.019561 0.019340 0.040328 -0.026290 0.003046 0.023244 2.003003 2.280493 0.331233 0.646578 1.596752 0.373288 2.131762 -0.000000 47 H 16.789979 12.321113 2.570814 0.102375 1.405096 0.10308020E+02 0.10628615E+03 1.982573 1.817711 -0.858392 2.461794 0.999135 3.444758 9.432341 0.494196 1.202004 -0.730490 -0.037280 -0.021357 -0.004638 0.043214 -0.000177 0.011537 -0.003958 0.009312 -0.094632 -0.034314 0.011355 0.022959 2.049830 2.438714 0.631267 0.091106 2.120767 0.060154 1.590008 -0.000002 48 H 0.582072 7.706267 1.066689 0.106763 1.441877 0.10482794E+02 0.10839662E+03 2.011194 1.828349 -0.870899 2.459654 0.999009 3.423238 9.345343 0.495330 1.195839 -0.732421 0.011350 -0.038566 0.019308 0.044598 -0.001424 0.019422 0.001512 -0.045104 -0.006286 -0.033582 0.009891 0.023691 2.099351 1.717665 -0.302739 0.317561 2.367396 -0.628698 2.212991 0.000002 49 H 9.994336 14.711596 14.051754 0.100386 1.529255 0.11143734E+02 0.11762724E+03 2.123524 1.907443 -1.038782 2.374076 0.997494 3.623286 10.168179 0.473942 1.224345 -0.724274 0.030589 0.022148 0.019964 0.042718 0.002359 0.028882 -0.005405 -0.004472 -0.050044 -0.037042 0.011201 0.025841 2.260274 2.385167 0.712032 0.408096 2.637142 0.414461 1.758514 -0.000001 50 H 5.716198 17.734138 15.305581 0.115933 1.295541 0.90744135E+01 0.90970408E+02 1.897006 1.715959 -0.997143 2.411336 0.997978 3.390094 9.265142 0.502109 1.216820 -0.725546 0.020811 0.020674 0.033359 0.044422 0.001234 -0.002679 0.022699 0.013905 0.024023 -0.026290 0.003046 0.023244 2.003004 2.280494 0.394337 0.610146 1.674733 0.418310 2.053783 -0.000000 51 H 10.241221 17.439717 11.436495 0.102375 1.405095 0.10308011E+02 0.10628603E+03 1.982572 1.817710 -0.858392 2.461794 0.999135 3.444757 9.432336 0.494196 1.202004 -0.730490 0.037280 -0.006662 0.020815 0.043214 0.010080 0.005615 -0.020451 0.037879 -0.008931 -0.034314 0.011355 0.022959 2.049829 2.438713 -0.236732 0.592247 1.670602 -0.199748 2.040171 -0.000002 52 H 8.428328 16.434904 16.185132 0.106762 1.441892 0.10482913E+02 0.10839813E+03 2.011205 1.828358 -0.870909 2.459649 0.999009 3.423253 9.345389 0.495330 1.195836 -0.732421 -0.011350 -0.036005 0.023745 0.044598 0.017532 0.008478 -0.010371 -0.024524 0.055456 -0.033583 0.009891 0.023691 2.099363 1.717674 0.426391 -0.103401 2.796081 -0.381214 1.784335 0.000002 53 H 9.994336 7.486126 5.714739 0.100386 1.529242 0.11143618E+02 0.11762566E+03 2.123508 1.907430 -1.038785 2.374075 0.997494 3.623270 10.168103 0.473945 1.224341 -0.724275 0.030590 -0.028364 0.009199 0.042718 -0.026193 -0.012398 -0.009101 0.020653 0.025327 -0.037042 0.011201 0.025841 2.260256 2.385147 -0.709429 0.412585 2.337084 -0.587679 2.058536 -0.000001 54 H 5.716198 4.889009 7.705423 0.115932 1.295554 0.90745218E+01 0.90971806E+02 1.897023 1.715972 -0.997142 2.411336 0.997978 3.390107 9.265207 0.502106 1.216825 -0.725545 0.020811 -0.039226 0.001225 0.044421 0.001703 0.002408 -0.003138 -0.019976 -0.077619 -0.026290 0.003046 0.023244 2.003022 2.280518 -0.725581 0.036433 2.321311 -0.045022 1.407239 -0.000000 55 H 10.241221 8.386947 9.384990 0.102374 1.405160 0.10308614E+02 0.10629421E+03 1.982667 1.817790 -0.858396 2.461793 0.999135 3.444834 9.432752 0.494172 1.202039 -0.730482 0.037280 -0.014695 -0.016177 0.043214 -0.009902 0.005922 0.016494 0.044736 0.011636 -0.034315 0.011355 0.022959 2.049930 2.438842 -0.394563 -0.501177 1.774871 0.259922 1.936075 -0.000002 56 H 8.428328 4.776913 6.140478 0.106764 1.441807 0.10482155E+02 0.10838810E+03 2.011110 1.828278 -0.870838 2.459684 0.999010 3.423156 9.344964 0.495347 1.195818 -0.732426 -0.011351 -0.002561 -0.043055 0.044600 -0.016110 0.010946 0.011880 -0.027142 0.047606 -0.033584 0.009894 0.023690 2.099260 1.717598 -0.123637 0.420934 1.707054 -0.247472 2.873127 0.000002 57 H 9.994336 18.318928 3.625806 0.100387 1.529215 0.11143382E+02 0.11762253E+03 2.123481 1.907408 -1.038766 2.374084 0.997494 3.623246 10.168002 0.473948 1.224339 -0.724275 0.030590 0.006216 -0.029163 0.042719 0.023834 -0.016485 0.014505 0.011292 -0.002756 -0.037042 0.011201 0.025842 2.260226 2.385117 -0.002594 -0.820660 1.619210 0.173220 2.776350 -0.000001 58 H 5.716198 17.893503 0.381294 0.115933 1.295538 0.90743857E+01 0.90970075E+02 1.897008 1.715960 -0.997143 2.411336 0.997978 3.390073 9.265087 0.502107 1.216825 -0.725545 0.020811 0.018552 -0.034583 0.044421 -0.002937 0.000271 -0.019561 0.019339 0.040327 -0.026290 0.003046 0.023244 2.003006 2.280497 0.331235 -0.646582 1.596754 -0.373290 2.131767 -0.000000 59 H 10.241221 14.689987 2.570814 0.102375 1.405102 0.10308071E+02 0.10628679E+03 1.982576 1.817714 -0.858394 2.461793 0.999135 3.444766 9.432361 0.494196 1.202001 -0.730490 0.037280 0.021357 -0.004638 0.043214 -0.000177 -0.011536 0.003958 0.009312 -0.094633 -0.034314 0.011355 0.022959 2.049833 2.438719 0.631269 -0.091107 2.120771 -0.060154 1.590010 -0.000002 60 H 8.428328 19.304833 1.066689 0.106763 1.441844 0.10482487E+02 0.10839250E+03 2.011153 1.828314 -0.870856 2.459675 0.999009 3.423197 9.345148 0.495339 1.195827 -0.732424 -0.011351 0.038567 0.019309 0.044599 -0.001425 -0.019425 -0.001511 -0.045102 -0.006286 -0.033584 0.009894 0.023690 2.099307 1.717632 -0.302733 -0.317553 2.367345 0.628683 2.212944 0.000002 61 H 0.983936 -1.206046 9.340545 0.100386 1.529255 0.11143734E+02 0.11762724E+03 2.123524 1.907443 -1.038782 2.374076 0.997494 3.623286 10.168179 0.473942 1.224345 -0.724274 0.030589 -0.022148 -0.019964 0.042718 -0.002359 -0.028882 -0.005405 -0.004472 -0.050044 -0.037042 0.011201 0.025841 2.260274 2.385168 -0.712032 -0.408096 2.637142 0.414461 1.758514 -0.000001 62 H 14.726598 -4.228588 8.086718 0.115933 1.295541 0.90744142E+01 0.90970421E+02 1.897007 1.715959 -0.997143 2.411336 0.997978 3.390094 9.265144 0.502109 1.216821 -0.725546 0.020811 -0.020674 -0.033359 0.044422 -0.001234 0.002679 0.022699 0.013905 0.024023 -0.026290 0.003046 0.023244 2.003004 2.280495 -0.394337 -0.610146 1.674734 0.418310 2.053784 -0.000000 63 H 1.230821 -3.934167 11.955804 0.102375 1.405095 0.10308008E+02 0.10628598E+03 1.982571 1.817710 -0.858392 2.461794 0.999135 3.444757 9.432334 0.494196 1.202003 -0.730490 0.037280 0.006662 -0.020815 0.043214 -0.010080 -0.005615 -0.020451 0.037879 -0.008931 -0.034314 0.011355 0.022959 2.049828 2.438712 0.236732 -0.592246 1.670601 -0.199748 2.040170 -0.000002 64 H 17.438728 -2.929354 7.207167 0.106762 1.441891 0.10482907E+02 0.10839806E+03 2.011205 1.828357 -0.870909 2.459649 0.999009 3.423252 9.345386 0.495330 1.195836 -0.732421 -0.011350 0.036005 -0.023745 0.044598 -0.017532 -0.008478 -0.010371 -0.024524 0.055456 -0.033583 0.009891 0.023691 2.099363 1.717673 -0.426391 0.103401 2.796081 -0.381214 1.784335 0.000002 65 H 0.983936 6.019424 17.677560 0.100386 1.529242 0.11143615E+02 0.11762563E+03 2.123508 1.907430 -1.038784 2.374075 0.997494 3.623269 10.168102 0.473945 1.224341 -0.724275 0.030590 0.028364 -0.009199 0.042718 0.026193 0.012398 -0.009101 0.020653 0.025327 -0.037042 0.011201 0.025841 2.260256 2.385148 0.709429 -0.412585 2.337084 -0.587680 2.058536 -0.000001 66 H 14.726598 8.616541 15.686876 0.115932 1.295554 0.90745239E+01 0.90971836E+02 1.897024 1.715973 -0.997142 2.411336 0.997978 3.390107 9.265209 0.502105 1.216825 -0.725545 0.020811 0.039226 -0.001225 0.044421 -0.001703 -0.002408 -0.003138 -0.019976 -0.077619 -0.026290 0.003046 0.023244 2.003023 2.280519 0.725582 -0.036433 2.321312 -0.045022 1.407239 -0.000000 67 H 1.230821 5.118603 14.007309 0.102374 1.405160 0.10308619E+02 0.10629429E+03 1.982668 1.817791 -0.858396 2.461793 0.999135 3.444834 9.432755 0.494172 1.202040 -0.730482 0.037280 0.014695 0.016177 0.043214 0.009902 -0.005922 0.016494 0.044736 0.011636 -0.034315 0.011355 0.022959 2.049931 2.438844 0.394563 0.501177 1.774872 0.259922 1.936076 -0.000002 68 H 17.438728 8.728637 17.251821 0.106764 1.441809 0.10482167E+02 0.10838819E+03 2.011104 1.828273 -0.870838 2.459684 0.999010 3.423167 9.344973 0.495351 1.195810 -0.732427 -0.011351 0.002561 0.043055 0.044600 0.016110 -0.010946 0.011880 -0.027142 0.047606 -0.033584 0.009894 0.023690 2.099253 1.717593 0.123636 -0.420933 1.707049 -0.247470 2.873118 0.000002 69 H 0.983936 -4.813378 19.766493 0.100387 1.529215 0.11143382E+02 0.11762253E+03 2.123481 1.907408 -1.038766 2.374084 0.997494 3.623246 10.168002 0.473948 1.224339 -0.724275 0.030590 -0.006216 0.029163 0.042719 -0.023834 0.016485 0.014505 0.011292 -0.002756 -0.037042 0.011201 0.025842 2.260226 2.385117 0.002594 0.820660 1.619210 0.173220 2.776350 -0.000001 70 H 14.726598 -4.387953 23.011005 0.115933 1.295538 0.90743874E+01 0.90970098E+02 1.897009 1.715960 -0.997143 2.411336 0.997978 3.390073 9.265088 0.502107 1.216825 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2.123547 1.907458 -1.038805 2.374062 0.997494 3.623308 10.168241 0.473942 1.224338 -0.724275 0.030590 -0.022148 0.019965 0.042718 -0.002359 0.028883 0.005404 -0.004472 -0.050046 -0.037043 0.011202 0.025842 2.260301 2.385198 -0.712051 0.408106 2.637176 -0.414470 1.758530 -0.000001 74 H 5.716198 9.276962 15.305581 0.115928 1.295608 0.90749363E+01 0.90976942E+02 1.897071 1.716007 -0.997174 2.411317 0.997978 3.390159 9.265380 0.502103 1.216818 -0.725546 0.020811 -0.020674 0.033359 0.044422 -0.001234 -0.002679 -0.022700 0.013906 0.024023 -0.026292 0.003047 0.023244 2.003078 2.280585 -0.394366 0.610190 1.674787 -0.418339 2.053863 -0.000000 75 H 10.241221 9.571383 11.436495 0.102369 1.405240 0.10309276E+02 0.10630269E+03 1.982738 1.817845 -0.858440 2.461766 0.999135 3.444908 9.433010 0.494167 1.202034 -0.730483 0.037280 0.006662 0.020815 0.043214 -0.010080 0.005615 0.020453 0.037883 -0.008928 -0.034316 0.011356 0.022960 2.050007 2.438951 0.236768 0.592335 1.670723 0.199778 2.040348 -0.000002 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0.115929 1.295596 0.90748415E+01 0.90975712E+02 1.897055 1.715994 -0.997176 2.411316 0.997978 3.390149 9.265324 0.502106 1.216813 -0.725547 -0.020811 -0.020674 -0.033359 0.044422 0.001234 -0.002679 0.022700 0.013906 0.024023 -0.026292 0.003047 0.023245 2.003061 2.280564 0.394359 0.610182 1.674773 0.418333 2.053845 -0.000000 99 H 7.779579 -3.934167 11.955804 0.102370 1.405175 0.10308669E+02 0.10629445E+03 1.982642 1.817764 -0.858435 2.461768 0.999135 3.444830 9.432590 0.494190 1.201998 -0.730491 -0.037280 0.006661 -0.020815 0.043214 0.010080 0.005615 -0.020452 0.037880 -0.008930 -0.034315 0.011355 0.022960 2.049906 2.438821 -0.236750 0.592291 1.670650 -0.199762 2.040246 -0.000002 100 H 9.592472 -2.929354 7.207167 0.106762 1.441899 0.10482980E+02 0.10839903E+03 2.011215 1.828366 -0.870912 2.459647 0.999009 3.423261 9.345429 0.495328 1.195839 -0.732421 0.011350 0.036005 -0.023746 0.044598 0.017532 0.008478 -0.010371 -0.024524 0.055457 -0.033583 0.009891 0.023692 2.099374 1.717681 0.426395 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-0.317076 24.754023 0.36014126E+03 0.78416164E+04 6.782683 5.950008 0.619050 2.303330 0.996339 24.350197 61.149573 0.763097 0.368632 -1.130148 0.045501 0.000160 -0.000343 0.045503 -0.055783 -0.097582 -0.070695 0.065340 -0.234106 -0.170366 0.046483 0.123883 7.282286 9.895066 -1.027191 -1.861387 5.526277 0.374584 6.425514 0.000003 415 O 5.581042 15.419286 11.169823 -0.317076 24.754022 0.36014118E+03 0.78416142E+04 6.782683 5.950007 0.619050 2.303330 0.996339 24.350196 61.149571 0.763097 0.368632 -1.130148 -0.045501 0.000377 0.000033 0.045503 -0.056617 -0.097100 -0.071886 0.067403 -0.227917 -0.170366 0.046483 0.123883 7.282286 9.895068 -1.098412 -1.820266 5.876305 0.576673 6.075484 0.000003 416 O 5.581042 9.628107 7.768582 -0.317077 24.754555 0.36015076E+03 0.78418805E+04 6.782807 5.950109 0.619019 2.303318 0.996339 24.350349 61.150321 0.763086 0.368635 -1.130145 -0.045502 -0.000219 0.000310 0.045504 0.112397 -0.000483 0.001188 0.189853 0.139438 -0.170367 0.046487 0.123880 7.282425 9.895282 2.125642 -0.041119 6.525214 -0.202098 5.426779 0.000003 417 O 5.581042 15.469257 4.453894 -0.317077 24.754721 0.36015383E+03 0.78419660E+04 6.782847 5.950143 0.619013 2.303315 0.996339 24.350389 61.150545 0.763082 0.368636 -1.130144 -0.045502 -0.000160 -0.000345 0.045504 -0.055783 0.097579 0.070696 0.065334 -0.234118 -0.170367 0.046487 0.123880 7.282468 9.895340 -1.027214 1.861433 5.526402 -0.374594 6.425662 0.000003 418 O 14.591442 -1.913736 12.222476 -0.317076 24.754020 0.36014116E+03 0.78416136E+04 6.782683 5.950007 0.619050 2.303330 0.996339 24.350196 61.149570 0.763097 0.368632 -1.130148 -0.045501 -0.000377 -0.000033 0.045503 0.056617 0.097100 -0.071886 0.067403 -0.227917 -0.170366 0.046483 0.123883 7.282285 9.895068 1.098412 1.820266 5.876304 0.576673 6.075484 0.000003 419 O 14.591442 3.877443 15.623717 -0.317077 24.754556 0.36015078E+03 0.78418811E+04 6.782807 5.950109 0.619019 2.303318 0.996339 24.350349 61.150322 0.763086 0.368635 -1.130145 -0.045502 0.000219 -0.000310 0.045504 -0.112397 0.000483 0.001188 0.189853 0.139438 -0.170367 0.046487 0.123880 7.282425 9.895283 -2.125642 0.041119 6.525214 -0.202098 5.426779 0.000003 420 O 14.591442 -1.963707 18.938405 -0.317077 24.754720 0.36015381E+03 0.78419655E+04 6.782847 5.950143 0.619013 2.303315 0.996339 24.350389 61.150544 0.763082 0.368636 -1.130144 -0.045502 0.000160 0.000345 0.045504 0.055783 -0.097579 0.070696 0.065334 -0.234118 -0.170367 0.046487 0.123880 7.282468 9.895339 1.027214 -1.861433 5.526402 -0.374594 6.425662 0.000003 421 O 5.581042 11.591814 11.169823 -0.317076 24.754533 0.36015038E+03 0.78418703E+04 6.782803 5.950106 0.619020 2.303319 0.996339 24.350335 61.150280 0.763086 0.368635 -1.130145 -0.045502 -0.000378 0.000035 0.045503 0.056617 -0.097097 0.071888 0.067399 -0.227927 -0.170367 0.046487 0.123880 7.282421 9.895278 1.098427 -1.820297 5.876405 -0.576685 6.075580 0.000003 422 O 5.581042 17.382993 7.768582 -0.317077 24.754698 0.36015339E+03 0.78419541E+04 6.782843 5.950140 0.619015 2.303316 0.996339 24.350375 61.150502 0.763082 0.368636 -1.130144 -0.045502 0.000219 0.000311 0.045504 -0.112397 -0.000480 -0.001195 0.189853 0.139437 -0.170366 0.046487 0.123880 7.282464 9.895335 -2.125650 -0.041124 6.525251 0.202095 5.426806 0.000002 423 O 5.581042 11.541843 4.453894 -0.317075 24.754002 0.36014092E+03 0.78416071E+04 6.782680 5.950005 0.619052 2.303331 0.996339 24.350184 61.149534 0.763097 0.368632 -1.130148 -0.045501 0.000160 -0.000343 0.045502 0.055783 0.097581 -0.070695 0.065341 -0.234106 -0.170366 0.046483 0.123883 7.282282 9.895060 1.027189 1.861382 5.526273 0.374584 6.425511 0.000003 424 O 14.591442 1.913736 12.222476 -0.317076 24.754534 0.36015038E+03 0.78418704E+04 6.782803 5.950106 0.619021 2.303319 0.996339 24.350335 61.150280 0.763086 0.368635 -1.130145 -0.045502 0.000378 -0.000035 0.045503 -0.056617 0.097097 0.071888 0.067399 -0.227927 -0.170367 0.046487 0.123880 7.282421 9.895278 -1.098427 1.820297 5.876405 -0.576685 6.075580 0.000003 425 O 14.591442 -3.877443 15.623717 -0.317077 24.754699 0.36015340E+03 0.78419546E+04 6.782844 5.950140 0.619015 2.303316 0.996339 24.350375 61.150503 0.763082 0.368636 -1.130144 -0.045502 -0.000219 -0.000311 0.045504 0.112397 0.000480 -0.001195 0.189853 0.139437 -0.170366 0.046487 0.123880 7.282464 9.895335 2.125650 0.041124 6.525251 0.202095 5.426806 0.000003 426 O 14.591442 1.963707 18.938405 -0.317075 24.754002 0.36014091E+03 0.78416070E+04 6.782680 5.950006 0.619052 2.303331 0.996339 24.350183 61.149532 0.763097 0.368632 -1.130148 -0.045501 -0.000160 0.000343 0.045502 -0.055783 -0.097581 -0.070695 0.065341 -0.234106 -0.170366 0.046483 0.123883 7.282282 9.895060 -1.027189 -1.861382 5.526273 0.374584 6.425512 0.000003 427 O 12.439758 -1.913736 12.222476 -0.317075 24.754000 0.36014082E+03 0.78416044E+04 6.782680 5.950005 0.619052 2.303331 0.996339 24.350183 61.149531 0.763097 0.368632 -1.130148 0.045501 -0.000377 -0.000034 0.045502 -0.056617 -0.097100 -0.071886 0.067404 -0.227917 -0.170366 0.046483 0.123883 7.282281 9.895062 -1.098410 -1.820262 5.876301 0.576673 6.075481 0.000003 428 O 12.439758 3.877443 15.623717 -0.317076 24.754533 0.36015040E+03 0.78418707E+04 6.782804 5.950107 0.619021 2.303319 0.996339 24.350334 61.150278 0.763086 0.368635 -1.130145 0.045502 0.000219 -0.000310 0.045503 0.112397 -0.000483 0.001188 0.189853 0.139437 -0.170367 0.046487 0.123880 7.282421 9.895277 2.125637 -0.041118 6.525212 -0.202098 5.426775 0.000003 429 O 12.439758 -1.963707 18.938405 -0.317077 24.754698 0.36015343E+03 0.78419551E+04 6.782843 5.950140 0.619015 2.303316 0.996339 24.350375 61.150501 0.763082 0.368636 -1.130144 0.045502 0.000159 0.000345 0.045504 -0.055783 0.097579 0.070696 0.065334 -0.234118 -0.170366 0.046487 0.123880 7.282464 9.895333 -1.027212 1.861428 5.526399 -0.374594 6.425659 0.000003 430 O 3.429358 15.419286 11.169823 -0.317075 24.753998 0.36014078E+03 0.78416033E+04 6.782679 5.950004 0.619052 2.303331 0.996339 24.350183 61.149529 0.763097 0.368632 -1.130148 0.045501 0.000377 0.000034 0.045502 0.056617 0.097100 -0.071886 0.067404 -0.227917 -0.170366 0.046483 0.123883 7.282281 9.895061 1.098410 1.820262 5.876301 0.576673 6.075480 0.000003 431 O 3.429358 9.628107 7.768582 -0.317076 24.754533 0.36015039E+03 0.78418706E+04 6.782804 5.950107 0.619021 2.303319 0.996339 24.350334 61.150278 0.763086 0.368635 -1.130145 0.045502 -0.000219 0.000310 0.045503 -0.112397 0.000483 0.001188 0.189853 0.139437 -0.170367 0.046487 0.123880 7.282421 9.895277 -2.125637 0.041118 6.525212 -0.202098 5.426775 0.000003 432 O 3.429358 15.469257 4.453894 -0.317077 24.754699 0.36015344E+03 0.78419556E+04 6.782843 5.950140 0.619014 2.303316 0.996339 24.350375 61.150502 0.763082 0.368636 -1.130144 0.045502 -0.000159 -0.000345 0.045504 0.055783 -0.097579 0.070696 0.065334 -0.234118 -0.170366 0.046487 0.123880 7.282464 9.895334 1.027212 -1.861428 5.526399 -0.374594 6.425659 0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000004 The total net atomic charge of the unit cell is -0.000000 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= 1312992 The rms potential error without charges in kcal/mol is= 12.78485 The rms potential error with partial charges in kcal/mol is= 1.19331 The RRMSE value at monopole order= 0.09334 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.18626 The RRMSE value at monopole order with cloud penetration is= 0.09279 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.74701 The RRMSE value at dipole order= 0.05843 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.74318 The RRMSE value at dipole order with cloud penetration= 0.05813 ****************************************************** 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.