312 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.692900 0.000000 0.000000 }, { 0.000000 13.692900 0.000000 }, { 0.000000 0.000000 50.664000 }] Zn 13.627859 8.003637 44.702367 0.934709 Zn 4.956556 6.681998 38.267532 1.059347 Zn 12.953894 10.009921 42.146875 0.966444 Zn 0.065041 5.689263 19.370367 0.934743 Zn 8.736344 7.010902 12.935532 1.059334 Zn 0.739006 3.682979 16.814875 0.966027 Zn 12.535713 6.781409 32.036367 0.934719 Zn 0.164452 11.803006 25.601532 1.059332 Zn 10.529429 6.107444 29.480875 0.965940 Zn 1.157187 6.911491 6.704367 0.934717 Zn 13.528448 1.889894 0.269532 1.059346 Zn 3.163471 7.585456 4.148875 0.966327 Zn 6.911491 1.157187 43.959633 0.934711 Zn 1.889894 13.528448 50.394468 1.059350 Zn 7.585456 3.163471 46.515125 0.966507 Zn 6.781409 12.535713 18.627633 0.934655 Zn 11.803006 0.164452 25.062468 1.059348 Zn 6.107444 10.529429 21.183125 0.971168 Zn 8.003637 13.627859 5.961633 0.934714 Zn 6.681998 4.956556 12.396468 1.059355 Zn 10.009921 12.953894 8.517125 0.966197 Zn 5.689263 0.065041 31.293633 0.934717 Zn 7.010902 8.736344 37.728468 1.059348 Zn 3.682979 0.739006 33.849125 0.966322 H 3.516337 11.450003 44.300602 0.131091 H 5.848238 11.459588 41.042906 0.128854 H 2.912480 8.752502 41.377289 0.128802 H 13.173939 11.496559 47.355641 0.130037 H 10.670877 0.840744 47.943343 0.125848 H 10.043742 11.974441 44.903503 0.130711 H 10.176563 2.242897 18.968602 0.131057 H 7.844662 2.233312 15.710906 0.128831 H 10.780420 4.940398 16.045289 0.128766 H 0.518961 2.196341 22.023641 0.130076 H 3.022023 12.852156 22.611343 0.125809 H 3.649158 1.718459 19.571503 0.130754 H 9.089347 10.362787 31.634602 0.131100 H 9.079762 12.694688 28.376906 0.128829 H 11.786848 9.758930 28.711289 0.128794 H 9.042791 6.327489 34.689641 0.130028 H 6.005706 3.824427 35.277343 0.125844 H 8.564909 3.197292 32.237503 0.130698 H 4.603553 3.330113 6.302602 0.131097 H 4.613138 0.998212 3.044906 0.128855 H 1.906052 3.933970 3.379289 0.128807 H 4.650109 7.365411 9.357641 0.130030 H 7.687194 9.868473 9.945343 0.125847 H 5.127991 10.495608 6.905503 0.130710 H 3.330113 4.603553 44.361398 0.131088 H 0.998212 4.613138 47.619094 0.128848 H 3.933970 1.906052 47.284711 0.128800 H 7.365411 4.650109 41.306359 0.130039 H 9.868473 7.687194 40.718657 0.125852 H 10.495608 5.127991 43.758497 0.130709 H 10.362787 9.089347 19.029398 0.131109 H 12.694688 9.079762 22.287094 0.128863 H 9.758930 11.786848 21.952711 0.128789 H 6.327489 9.042791 15.974359 0.130050 H 3.824427 6.005706 15.386657 0.125891 H 3.197292 8.564909 18.426497 0.130693 H 11.450003 3.516337 6.363398 0.131094 H 11.459588 5.848238 9.621094 0.128848 H 8.752502 2.912480 9.286711 0.128802 H 11.496559 13.173939 3.308359 0.130033 H 0.840744 10.670877 2.720657 0.125847 H 11.974441 10.043742 5.760497 0.130707 H 2.242897 10.176563 31.695398 0.131078 H 2.233312 7.844662 34.953094 0.128850 H 4.940398 10.780420 34.618711 0.128803 H 2.196341 0.518961 28.640359 0.130012 H 12.852156 3.022023 28.052657 0.125835 H 1.718459 3.649158 31.092497 0.130711 C 1.899205 9.475487 43.790415 0.587088 C 3.016546 10.049219 42.943820 -0.043316 C 3.736792 11.110419 43.465152 -0.114687 C 4.788407 11.671828 42.745217 -0.001168 C 5.152638 11.089880 41.535867 -0.112954 C 4.499487 9.971170 41.055066 -0.018558 C 3.394470 9.465902 41.729404 -0.131882 C 5.527824 12.832986 43.304547 0.570203 C 5.003386 9.246815 39.844196 0.630913 C 12.137387 10.347725 45.186715 0.631181 C 11.666351 11.525314 46.005952 -0.020369 C 12.420830 11.974441 47.094721 -0.109690 C 12.073030 13.091782 47.771086 -0.014820 C 10.922826 0.093112 47.447849 -0.121740 C 10.135485 13.351947 46.364653 -0.024035 C 10.538056 12.242822 45.642691 -0.114896 C 12.953483 13.634021 48.911026 0.634832 C 8.919555 0.488837 45.983153 0.632104 C 11.793695 4.217413 18.458415 0.587117 C 10.676354 3.643681 17.611820 -0.043416 C 9.956108 2.582481 18.133152 -0.114690 C 8.904493 2.021072 17.413217 -0.001032 C 8.540262 2.603020 16.203867 -0.113040 C 9.193413 3.721730 15.723066 -0.018631 C 10.298430 4.226998 16.397404 -0.131992 C 8.165076 0.859914 17.972547 0.570508 C 8.689514 4.446085 14.512196 0.630923 C 1.555513 3.345175 19.854715 0.631140 C 2.026549 2.167586 20.673952 -0.020281 C 1.272070 1.718459 21.762721 -0.109598 C 1.619870 0.601118 22.439086 -0.014782 C 2.770074 13.599788 22.115849 -0.121802 C 3.557415 0.340953 21.032653 -0.024059 C 3.154844 1.450078 20.310691 -0.114850 C 0.739417 0.058879 23.579026 0.634827 C 4.773345 13.204063 20.651153 0.632247 C 11.063863 8.745655 31.124415 0.587080 C 10.490131 9.862996 30.277820 -0.043287 C 9.428931 10.583242 30.799152 -0.114664 C 8.867522 11.634857 30.079217 -0.001159 C 9.449470 11.999088 28.869867 -0.113001 C 10.568180 11.345937 28.389066 -0.018614 C 11.073448 10.240920 29.063404 -0.131900 C 7.706364 12.374274 30.638547 0.570187 C 11.292535 11.849836 27.178196 0.630915 C 10.191625 5.290937 32.520715 0.631164 C 9.014036 4.819901 33.339952 -0.020375 C 8.564909 5.574380 34.428721 -0.109698 C 7.447568 5.226580 35.105086 -0.014827 C 6.753338 4.076376 34.781849 -0.121746 C 7.187403 3.289035 33.698653 -0.024045 C 8.296528 3.691606 32.976691 -0.114910 C 6.905329 6.107033 36.245026 0.634829 C 6.357613 2.073105 33.317153 0.632098 C 2.629037 4.947245 5.792415 0.587088 C 3.202769 3.829904 4.945820 -0.043307 C 4.263969 3.109658 5.467152 -0.114688 C 4.825378 2.058043 4.747217 -0.001181 C 4.243430 1.693812 3.537867 -0.112950 C 3.124720 2.346963 3.057066 -0.018553 C 2.619452 3.451980 3.731404 -0.131871 C 5.986536 1.318626 5.306547 0.570159 C 2.400365 1.843064 1.846196 0.630911 C 3.501275 8.401963 7.188715 0.631177 C 4.678864 8.872999 8.007952 -0.020365 C 5.127991 8.118520 9.096721 -0.109705 C 6.245332 8.466320 9.773086 -0.014840 C 6.939562 9.616524 9.449849 -0.121749 C 6.505497 10.403865 8.366653 -0.024029 C 5.396372 10.001294 7.644691 -0.114890 C 6.787571 7.585867 10.913026 0.634831 C 7.335287 11.619795 7.985153 0.632092 C 4.947245 2.629037 44.871585 0.587084 C 3.829904 3.202769 45.718180 -0.043323 C 3.109658 4.263969 45.196848 -0.114691 C 2.058043 4.825378 45.916783 -0.001175 C 1.693812 4.243430 47.126133 -0.112952 C 2.346963 3.124720 47.606934 -0.018556 C 3.451980 2.619452 46.932596 -0.131880 C 1.318626 5.986536 45.357453 0.570193 C 1.843064 2.400365 48.817804 0.630910 C 8.401963 3.501275 43.475285 0.631184 C 8.872999 4.678864 42.656048 -0.020369 C 8.118520 5.127991 41.567279 -0.109690 C 8.466320 6.245332 40.890914 -0.014819 C 9.616524 6.939562 41.214151 -0.121736 C 10.403865 6.505497 42.297347 -0.024033 C 10.001294 5.396372 43.019309 -0.114895 C 7.585867 6.787571 39.750974 0.634833 C 11.619795 7.335287 42.678847 0.632103 C 8.745655 11.063863 19.539585 0.587044 C 9.862996 10.490131 20.386180 -0.043580 C 10.583242 9.428931 19.864848 -0.114659 C 11.634857 8.867522 20.584783 -0.001046 C 11.999088 9.449470 21.794133 -0.112929 C 11.345937 10.568180 22.274934 -0.018521 C 10.240920 11.073448 21.600596 -0.131967 C 12.374274 7.706364 20.025453 0.570185 C 11.849836 11.292535 23.485804 0.630895 C 5.290937 10.191625 18.143285 0.631334 C 4.819901 9.014036 17.324048 -0.020476 C 5.574380 8.564909 16.235279 -0.109670 C 5.226580 7.447568 15.558914 -0.014744 C 4.076376 6.753338 15.882151 -0.121601 C 3.289035 7.187403 16.965347 -0.023976 C 3.691606 8.296528 17.687309 -0.114934 C 6.107033 6.905329 14.418974 0.634818 C 2.073105 6.357613 17.346847 0.632069 C 9.475487 1.899205 6.873585 0.587088 C 10.049219 3.016546 7.720180 -0.043302 C 11.110419 3.736792 7.198848 -0.114682 C 11.671828 4.788407 7.918783 -0.001174 C 11.089880 5.152638 9.128133 -0.112960 C 9.971170 4.499487 9.608934 -0.018564 C 9.465902 3.394470 8.934596 -0.131878 C 12.832986 5.527824 7.359453 0.570170 C 9.246815 5.003386 10.819804 0.630920 C 10.347725 12.137387 5.477285 0.631174 C 11.525314 11.666351 4.658048 -0.020365 C 11.974441 12.420830 3.569279 -0.109695 C 13.091782 12.073030 2.892914 -0.014827 C 0.093112 10.922826 3.216151 -0.121744 C 13.351947 10.135485 4.299347 -0.024038 C 12.242822 10.538056 5.021309 -0.114897 C 13.634021 12.953483 1.752974 0.634832 C 0.488837 8.919555 4.680847 0.632101 C 4.217413 11.793695 32.205585 0.587102 C 3.643681 10.676354 33.052180 -0.043319 C 2.582481 9.956108 32.530848 -0.114705 C 2.021072 8.904493 33.250783 -0.001177 C 2.603020 8.540262 34.460133 -0.112954 C 3.721730 9.193413 34.940934 -0.018555 C 4.226998 10.298430 34.266596 -0.131875 C 0.859914 8.165076 32.691453 0.570191 C 4.446085 8.689514 36.151804 0.630909 C 3.345175 1.555513 30.809285 0.631170 C 2.167586 2.026549 29.990048 -0.020366 C 1.718459 1.272070 28.901279 -0.109726 C 0.601118 1.619870 28.224914 -0.014863 C 13.599788 2.770074 28.548151 -0.121771 C 0.340953 3.557415 29.631347 -0.024034 C 1.450078 3.154844 30.353309 -0.114887 C 0.058879 0.739417 27.084974 0.634839 C 13.204063 4.773345 30.012847 0.632075 O 0.840744 9.023621 43.190553 -0.592655 O 2.014226 9.401545 45.002805 -0.447859 O 4.396790 8.217109 39.505761 -0.580296 O 6.046785 9.697312 39.280812 -0.583476 O 5.275874 13.167093 44.484512 -0.530638 O 6.342551 13.450536 42.587652 -0.523739 O 12.726181 9.435777 45.773404 -0.491221 O 11.892284 10.403865 43.951020 -0.610531 O 0.372447 13.106844 49.055418 -0.577086 O 12.502987 0.900993 49.548885 -0.565746 O 8.418395 0.202655 44.838653 -0.539021 O 8.553955 1.373398 46.742100 -0.551816 O 12.852156 4.669279 17.858553 -0.592601 O 11.678674 4.291355 19.670805 -0.447943 O 9.296110 5.475791 14.173761 -0.580332 O 7.646115 3.995588 13.948812 -0.583483 O 8.417026 0.525807 19.152512 -0.532772 O 7.350349 0.242364 17.255652 -0.524739 O 0.966719 4.257123 20.441404 -0.491276 O 1.800616 3.289035 18.619020 -0.610477 O 13.320453 0.586056 23.723418 -0.577031 O 1.189913 12.791907 24.216885 -0.565796 O 5.274505 13.490245 19.506653 -0.538549 O 5.138945 12.319502 21.410100 -0.552351 O 11.515729 7.687194 30.524553 -0.592605 O 11.137805 8.860676 32.336805 -0.447878 O 12.322241 11.243240 26.839761 -0.580310 O 10.842038 12.893235 26.614812 -0.583509 O 7.372257 12.122324 31.818512 -0.530644 O 7.088814 13.189001 29.921652 -0.523812 O 11.103573 5.879731 33.107404 -0.491232 O 10.135485 5.045834 31.285020 -0.610470 O 7.432506 7.218897 36.389418 -0.577091 O 5.945457 5.656537 36.882885 -0.565748 O 6.643795 1.571945 32.172653 -0.539052 O 5.473052 1.707505 34.076100 -0.551794 O 2.177171 6.005706 5.192553 -0.592640 O 2.555095 4.832224 7.004805 -0.447887 O 1.370659 2.449660 1.507761 -0.580292 O 2.850862 0.799665 1.282812 -0.583476 O 6.320643 1.570576 6.486512 -0.530497 O 6.604086 0.503899 4.589652 -0.523665 O 2.589327 7.813169 7.775404 -0.491242 O 3.557415 8.647066 5.953020 -0.610510 O 6.260394 6.474003 11.057418 -0.577084 O 7.747443 8.036363 11.550885 -0.565748 O 7.049105 12.120955 6.840653 -0.539052 O 8.219848 11.985395 8.744100 -0.551800 O 6.005706 2.177171 45.471447 -0.592649 O 4.832224 2.555095 43.659195 -0.447842 O 2.449660 1.370659 49.156239 -0.580296 O 0.799665 2.850862 49.381188 -0.583475 O 1.570576 6.320643 44.177488 -0.530597 O 0.503899 6.604086 46.074348 -0.523710 O 7.813169 2.589327 42.888596 -0.491217 O 8.647066 3.557415 44.710980 -0.610532 O 6.474003 6.260394 39.606582 -0.577085 O 8.036363 7.747443 39.113115 -0.565745 O 12.120955 7.049105 43.823347 -0.539032 O 11.985395 8.219848 41.919900 -0.551819 O 7.687194 11.515729 20.139447 -0.592722 O 8.860676 11.137805 18.327195 -0.446964 O 11.243240 12.322241 23.824239 -0.580293 O 12.893235 10.842038 24.049188 -0.583474 O 12.122324 7.372257 18.845488 -0.531038 O 13.189001 7.088814 20.742348 -0.524048 O 5.879731 11.103573 17.556596 -0.490736 O 5.045834 10.135485 19.378980 -0.611057 O 7.218897 7.432506 14.274582 -0.577079 O 5.656537 5.945457 13.781115 -0.565695 O 1.571945 6.643795 18.491347 -0.539102 O 1.707505 5.473052 16.587900 -0.551725 O 9.023621 0.840744 7.473447 -0.592647 O 9.401545 2.014226 5.661195 -0.447903 O 8.217109 4.396790 11.158239 -0.580294 O 9.697312 6.046785 11.383188 -0.583481 O 13.167093 5.275874 6.179488 -0.530570 O 13.450536 6.342551 8.076348 -0.523718 O 9.435777 12.726181 4.890596 -0.491246 O 10.403865 11.892284 6.712980 -0.610507 O 13.106844 0.372447 1.608582 -0.577088 O 0.900993 12.502987 1.115115 -0.565747 O 0.202655 8.418395 5.825347 -0.539043 O 1.373398 8.553955 3.921900 -0.551802 O 4.669279 12.852156 32.805447 -0.592637 O 4.291355 11.678674 30.993195 -0.447938 O 5.475791 9.296110 36.490239 -0.580296 O 3.995588 7.646115 36.715188 -0.583476 O 0.525807 8.417026 31.511488 -0.530646 O 0.242364 7.350349 33.408348 -0.523716 O 4.257123 0.966719 30.222596 -0.491278 O 3.289035 1.800616 32.044980 -0.610499 O 0.586056 13.320453 26.940582 -0.577104 O 12.791907 1.189913 26.447115 -0.565755 O 13.490245 5.274505 31.157347 -0.539031 O 12.319502 5.138945 29.253900 -0.551779 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 13.627859 8.003637 44.702367 0.934709 96.097175 0.18986114E+04 0.60719707E+05 17.614871 14.531905 0.122974 1.908283 0.998086 45.719102 125.682258 0.459169 0.417100 -1.130456 -0.001961 -0.017721 0.023384 0.029406 0.035111 -0.044289 0.003462 0.034575 0.087239 -0.062675 -0.003206 0.065881 22.427369 23.870620 -3.919933 1.660951 29.846928 -2.191611 13.564559 -0.006642 2 Zn 4.956556 6.681998 38.267532 1.059347 69.456133 0.12137445E+04 0.34664639E+05 14.093014 11.553222 0.396777 2.041654 0.996746 40.815893 105.589103 0.520040 0.412392 -1.135124 -0.162285 -0.157586 0.064933 0.235342 0.113801 -0.050196 -0.052695 0.009340 -0.167088 -0.087294 -0.078337 0.165631 17.564837 14.239987 -4.647382 1.055457 14.449933 2.704551 24.004590 -0.000057 3 Zn 12.953894 10.009921 42.146875 0.966444 79.121928 0.18202233E+04 0.57881827E+05 15.801614 14.613650 0.105724 1.893882 0.999726 45.956515 127.982595 0.437789 0.439971 -1.110084 -0.070723 0.023781 -0.062066 0.097054 -0.054924 0.043470 0.004813 0.015692 0.032405 -0.074134 0.006138 0.067996 16.846545 18.809472 1.523484 -0.045349 15.999482 0.114917 15.730681 0.071489 4 Zn 0.065041 5.689263 19.370367 0.934743 96.095590 0.18985271E+04 0.60716550E+05 17.614908 14.531729 0.122845 1.908264 0.998085 45.718064 125.680359 0.459163 0.417109 -1.130446 0.001938 0.017743 0.023370 0.029406 0.035060 0.044241 -0.003498 0.034521 0.087216 -0.062621 -0.003178 0.065799 22.427548 23.869855 -3.920132 -1.661300 29.847649 2.192906 13.565141 0.008009 5 Zn 8.736344 7.010902 12.935532 1.059334 69.459521 0.12138022E+04 0.34666724E+05 14.093504 11.553519 0.396740 2.041635 0.996746 40.816552 105.591738 0.520031 0.412394 -1.135122 0.162266 0.157586 0.064931 0.235329 0.113802 0.050176 0.052695 0.009364 -0.167099 -0.087305 -0.078320 0.165625 17.565612 14.240431 -4.647693 -1.055030 14.450879 -2.705368 24.005525 -0.000006 6 Zn 0.739006 3.682979 16.814875 0.966027 79.232014 0.18235053E+04 0.58013574E+05 15.817627 14.628112 0.104647 1.893342 0.999726 45.982553 128.094441 0.437505 0.440049 -1.110011 0.070805 -0.023313 -0.061627 0.096720 -0.055019 -0.043510 -0.005412 0.016257 0.031851 -0.074462 0.006544 0.067918 16.863892 18.829706 1.525223 0.045134 16.015099 -0.114521 15.746873 -0.055767 7 Zn 12.535713 6.781409 32.036367 0.934719 96.094370 0.18985482E+04 0.60717131E+05 17.614481 14.531603 0.122990 1.908295 0.998085 45.718538 125.679792 0.459177 0.417097 -1.130459 0.017715 -0.001968 0.023383 0.029402 -0.035104 -0.003450 -0.044268 -0.034567 0.087227 -0.062652 -0.003207 0.065860 22.426977 29.846695 3.920238 2.192292 23.869794 1.661076 13.564442 -0.006705 8 Zn 0.164452 11.803006 25.601532 1.059332 69.458328 0.12137816E+04 0.34665967E+05 14.093290 11.553383 0.396724 2.041630 0.996746 40.816466 105.591060 0.520037 0.412391 -1.135124 0.157574 -0.162276 0.064924 0.235326 -0.113792 0.052708 -0.050217 -0.009363 -0.167060 -0.087292 -0.078343 0.165635 17.565267 14.449901 4.647540 -2.704565 14.240588 1.055469 24.005313 0.000025 9 Zn 10.529429 6.107444 29.480875 0.965940 79.241571 0.18237630E+04 0.58023867E+05 15.818850 14.629098 0.104580 1.893291 0.999726 45.985380 128.104944 0.437492 0.440046 -1.110012 -0.023339 -0.070796 -0.061602 0.096703 0.055008 -0.005364 0.043562 -0.016235 0.031720 -0.074444 0.006472 0.067973 16.865369 16.017162 -1.525669 -0.114879 18.831247 -0.045363 15.747698 0.072413 10 Zn 1.157187 6.911491 6.704367 0.934717 96.094942 0.18985621E+04 0.60717721E+05 17.614602 14.531713 0.122913 1.908271 0.998085 45.718538 125.680177 0.459172 0.417100 -1.130456 -0.017718 0.001960 0.023377 0.029398 -0.035097 0.003462 0.044290 -0.034566 0.087219 -0.062660 -0.003215 0.065875 22.427012 29.846542 3.919849 -2.191743 23.870092 -1.660945 13.564401 -0.006734 11 Zn 13.528448 1.889894 0.269532 1.059346 69.456146 0.12137461E+04 0.34664694E+05 14.093014 11.553230 0.396778 2.041654 0.996746 40.815914 105.589176 0.520039 0.412392 -1.135124 -0.157586 0.162286 0.064934 0.235344 -0.113800 -0.052694 0.050199 -0.009339 -0.167087 -0.087293 -0.078339 0.165632 17.564819 14.449894 4.647379 2.704487 14.240013 -1.055511 24.004552 -0.000062 12 Zn 3.163471 7.585456 4.148875 0.966327 79.155441 0.18212169E+04 0.57921664E+05 15.806388 14.617939 0.105446 1.893726 0.999726 45.964842 128.017347 0.437708 0.439989 -1.110066 0.023634 0.070748 -0.061921 0.096943 0.054959 0.004996 -0.043492 -0.015880 0.032215 -0.074241 0.006256 0.067985 16.851738 16.004339 -1.524062 0.114900 18.815427 0.045367 15.735448 0.072107 13 Zn 6.911491 1.157187 43.959633 0.934711 96.097101 0.18986098E+04 0.60719639E+05 17.614853 14.531891 0.122986 1.908286 0.998086 45.719101 125.682199 0.459169 0.417100 -1.130456 0.001963 -0.017720 -0.023382 0.029404 -0.035112 -0.044288 -0.003459 0.034573 0.087238 -0.062673 -0.003207 0.065880 22.427348 23.870526 3.919992 1.660928 29.846956 2.191720 13.564563 -0.006526 14 Zn 1.889894 13.528448 50.394468 1.059350 69.456103 0.12137441E+04 0.34664622E+05 14.093006 11.553218 0.396781 2.041655 0.996746 40.815897 105.589101 0.520040 0.412392 -1.135124 0.162285 -0.157585 -0.064935 0.235342 -0.113801 -0.050197 0.052694 0.009339 -0.167086 -0.087294 -0.078337 0.165631 17.564820 14.239972 4.647376 1.055461 14.449928 -2.704546 24.004559 -0.000041 15 Zn 7.585456 3.163471 46.515125 0.966507 79.125525 0.18203252E+04 0.57885842E+05 15.801950 14.613932 0.105791 1.893885 0.999726 45.958125 127.987685 0.437790 0.439963 -1.110090 0.070740 0.023733 0.062028 0.097031 0.054934 0.043477 -0.004825 0.015706 0.032407 -0.074152 0.006148 0.068004 16.846931 18.809933 -1.523515 -0.045354 15.999835 -0.114939 15.731026 0.070855 16 Zn 6.781409 12.535713 18.627633 0.934655 96.118730 0.18989914E+04 0.60735223E+05 17.617824 14.533623 0.123245 1.908316 0.998089 45.723018 125.698685 0.459127 0.417115 -1.130440 -0.001907 0.017813 -0.023346 0.029427 -0.035281 0.044427 0.003530 0.034690 0.087303 -0.062927 -0.003136 0.066062 22.432475 23.878904 3.923042 -1.660208 29.853944 -2.188906 13.564577 0.000335 17 Zn 11.803006 0.164452 25.062468 1.059348 69.456050 0.12137428E+04 0.34664582E+05 14.093020 11.553229 0.396794 2.041661 0.996746 40.815787 105.588882 0.520038 0.412393 -1.135123 -0.162277 0.157586 -0.064954 0.235343 -0.113812 0.050193 -0.052692 0.009312 -0.167019 -0.087308 -0.078323 0.165631 17.564876 14.239487 4.647210 -1.055587 14.450063 2.704300 24.005080 -0.000007 18 Zn 6.107444 10.529429 21.183125 0.971168 78.229188 0.17937062E+04 0.56818889E+05 15.669624 14.494650 0.115134 1.898402 0.999727 45.753080 127.091250 0.440219 0.439233 -1.110762 -0.070630 -0.027120 0.065530 0.100092 0.054380 -0.043149 -0.000404 0.010360 0.038533 -0.071893 0.002882 0.069011 16.703322 18.645255 -1.507566 0.044830 15.866461 0.116046 15.598250 -0.002732 19 Zn 8.003637 13.627859 5.961633 0.934714 96.094378 0.18985584E+04 0.60717538E+05 17.614498 14.531676 0.122910 1.908271 0.998085 45.718511 125.679810 0.459174 0.417099 -1.130458 -0.017716 -0.001962 -0.023381 0.029400 0.035094 -0.003459 0.044286 -0.034570 0.087223 -0.062655 -0.003217 0.065872 22.426792 29.846113 -3.919707 2.191641 23.869935 -1.660909 13.564330 -0.006856 20 Zn 6.681998 4.956556 12.396468 1.059355 69.454505 0.12137166E+04 0.34663628E+05 14.092782 11.553080 0.396798 2.041664 0.996746 40.815556 105.587778 0.520044 0.412391 -1.135124 -0.157609 -0.162279 -0.064931 0.235353 0.113803 0.052683 0.050212 -0.009329 -0.167104 -0.087281 -0.078356 0.165637 17.564489 14.449761 -4.647322 -2.703856 14.239782 -1.056120 24.003926 -0.000082 21 Zn 10.009921 12.953894 8.517125 0.966197 79.164373 0.18214837E+04 0.57932380E+05 15.807714 14.619141 0.105219 1.893640 0.999726 45.966853 128.026199 0.437684 0.439997 -1.110059 0.023610 -0.070734 0.061896 0.096911 -0.054953 -0.005062 -0.043490 -0.015949 0.032139 -0.074259 0.006296 0.067963 16.853178 16.005703 1.524235 -0.114874 18.817116 0.045437 15.736715 0.072954 22 Zn 5.689263 0.065041 31.293633 0.934717 96.098175 0.18985964E+04 0.60719193E+05 17.615089 14.531891 0.122927 1.908273 0.998085 45.718941 125.682356 0.459166 0.417103 -1.130453 0.017725 0.001959 -0.023380 0.029405 0.035098 0.003458 -0.044285 -0.034547 0.087194 -0.062653 -0.003212 0.065865 22.428143 29.848734 -3.920543 -2.191980 23.871073 1.661075 13.564623 -0.006688 23 Zn 7.010902 8.736344 37.728468 1.059348 69.456366 0.12137490E+04 0.34664800E+05 14.093048 11.553246 0.396774 2.041653 0.996746 40.815940 105.589299 0.520039 0.412392 -1.135123 0.157585 0.162283 -0.064935 0.235340 0.113800 -0.052693 -0.050198 -0.009339 -0.167089 -0.087292 -0.078339 0.165630 17.564881 14.449943 -4.647405 2.704502 14.240056 1.055522 24.004643 -0.000050 24 Zn 3.682979 0.739006 33.849125 0.966322 79.159846 0.18213482E+04 0.57926926E+05 15.807014 14.618504 0.105373 1.893694 0.999726 45.965943 128.021923 0.437698 0.439991 -1.110064 -0.023606 0.070745 0.061889 0.096914 -0.054964 0.005042 0.043486 -0.015922 0.032157 -0.074259 0.006287 0.067972 16.852441 16.005058 1.524146 0.114856 18.816269 -0.045360 15.735995 0.072072 25 H 3.516337 11.450003 44.300602 0.131091 1.175563 0.88310679E+01 0.88077666E+02 1.780718 1.693694 -1.193309 2.325849 0.996133 3.411606 9.350701 0.504157 1.218114 -0.724147 -0.007463 0.013345 0.038745 0.041653 -0.005248 -0.008597 0.006673 0.003931 0.026505 -0.010062 -0.006477 0.016540 1.812949 1.625279 0.085520 -0.238013 1.725717 0.349393 2.087852 -0.000172 26 H 5.848238 11.459588 41.042906 0.128854 1.210663 0.91313739E+01 0.91716446E+02 1.805651 1.713579 -1.264321 2.290691 0.995487 3.443011 9.429396 0.505699 1.205878 -0.726935 0.029515 0.016854 -0.021506 0.040220 0.006046 -0.007154 -0.006927 0.008618 0.000927 -0.009481 -0.004584 0.014065 1.836555 1.909425 0.293255 -0.341053 1.759340 0.011653 1.840900 -0.000040 27 H 2.912480 8.752502 41.377289 0.128802 1.153213 0.86627406E+01 0.86285972E+02 1.785563 1.699538 -1.125358 2.358841 0.996667 3.417034 9.467202 0.491794 1.250368 -0.716915 -0.020627 -0.035721 -0.012836 0.043199 0.015712 0.001688 0.002757 -0.006253 -0.010295 -0.014323 -0.003887 0.018210 1.819002 1.806714 0.347777 -0.017181 1.925556 0.274498 1.724737 0.000037 28 H 13.173939 11.496559 47.355641 0.130037 1.126602 0.83297505E+01 0.81676505E+02 1.715013 1.632118 -1.127968 2.356908 0.996952 3.324618 8.964567 0.520881 1.199229 -0.728728 0.032184 -0.022210 0.012828 0.041154 -0.012161 0.003074 -0.003511 0.007840 -0.010809 -0.011133 -0.004524 0.015656 1.744510 1.921858 -0.343990 0.221828 1.729752 0.051955 1.581920 -0.000002 29 H 10.670877 0.840744 47.943343 0.125848 1.177919 0.88238351E+01 0.87871945E+02 1.766486 1.678409 -1.300056 2.267882 0.995600 3.459671 9.434652 0.513740 1.197208 -0.728245 -0.009922 0.030201 0.022471 0.038930 -0.003081 -0.005028 0.007817 -0.014078 -0.002953 -0.009665 -0.003891 0.013556 1.797697 1.697818 -0.226145 0.071106 1.926191 0.342675 1.769081 0.000022 30 H 10.043742 11.974441 44.903503 0.130711 1.136395 0.83963263E+01 0.82564129E+02 1.731890 1.644470 -1.144991 2.349565 0.996631 3.332297 9.023331 0.515715 1.207797 -0.726809 -0.021821 -0.012601 -0.033072 0.041577 0.005916 0.010126 0.007908 -0.001419 0.010233 -0.010039 -0.006544 0.016583 1.765219 1.812229 -0.019412 0.389593 1.614633 0.252972 1.868797 0.000014 31 H 10.176563 2.242897 18.968602 0.131057 1.176324 0.88385260E+01 0.88173166E+02 1.781648 1.694529 -1.194360 2.325303 0.996120 3.413148 9.356918 0.503965 1.218287 -0.724101 0.007453 -0.013346 0.038730 0.041637 -0.005258 0.008615 -0.006646 0.003949 0.026473 -0.010065 -0.006472 0.016537 1.813923 1.626123 0.085639 0.238191 1.726651 -0.349667 2.088995 -0.000032 32 H 7.844662 2.233312 15.710906 0.128831 1.211202 0.91367469E+01 0.91786520E+02 1.806386 1.714236 -1.264882 2.290411 0.995479 3.444042 9.433924 0.505519 1.206093 -0.726882 -0.029505 -0.016857 -0.021499 0.040210 0.006034 0.007153 0.006922 0.008620 0.000971 -0.009476 -0.004579 0.014055 1.837322 1.910211 0.293431 0.341253 1.760074 -0.011699 1.841681 -0.000036 33 H 10.780420 4.940398 16.045289 0.128766 1.153428 0.86649139E+01 0.86314303E+02 1.785884 1.699828 -1.125511 2.358738 0.996665 3.417589 9.469562 0.491712 1.250481 -0.716888 0.020629 0.035714 -0.012839 0.043196 0.015718 -0.001681 -0.002762 -0.006249 -0.010284 -0.014331 -0.003882 0.018213 1.819343 1.807054 0.347863 0.017205 1.925910 -0.274569 1.725064 -0.000033 34 H 0.518961 2.196341 22.023641 0.130076 1.126371 0.83276155E+01 0.81650384E+02 1.714795 1.631925 -1.127784 2.357032 0.996955 3.324184 8.963129 0.520904 1.199253 -0.728724 -0.032191 0.022212 0.012822 0.041159 -0.012160 -0.003069 0.003517 0.007848 -0.010804 -0.011136 -0.004519 0.015656 1.744276 1.921591 -0.343921 -0.221779 1.729519 -0.051940 1.581718 0.000003 35 H 3.022023 12.852156 22.611343 0.125809 1.178237 0.88264016E+01 0.87899452E+02 1.766407 1.678340 -1.300226 2.267764 0.995596 3.459753 9.433423 0.513921 1.196761 -0.728350 0.009921 -0.030187 0.022472 0.038919 -0.003094 0.005020 -0.007820 -0.014045 -0.002982 -0.009645 -0.003907 0.013552 1.797612 1.697716 -0.226097 -0.071101 1.926096 -0.342672 1.769025 0.000025 36 H 3.649158 1.718459 19.571503 0.130754 1.135989 0.83925253E+01 0.82517414E+02 1.731501 1.644118 -1.144603 2.349793 0.996637 3.331606 9.020950 0.515761 1.207826 -0.726804 0.021826 0.012609 -0.033084 0.041592 0.005921 -0.010134 -0.007902 -0.001404 0.010238 -0.010042 -0.006546 0.016588 1.764818 1.811811 -0.019384 -0.389483 1.614256 -0.252886 1.868386 -0.000036 37 H 9.089347 10.362787 31.634602 0.131100 1.175462 0.88301350E+01 0.88066238E+02 1.780642 1.693626 -1.193237 2.325898 0.996134 3.411439 9.350201 0.504156 1.218145 -0.724141 -0.013345 -0.007462 0.038748 0.041656 0.005250 -0.006676 -0.008594 -0.003932 0.026504 -0.010065 -0.006475 0.016540 1.812869 1.725643 -0.085513 -0.349369 1.625211 -0.237996 2.087753 -0.000186 38 H 9.079762 12.694688 28.376906 0.128829 1.210831 0.91330435E+01 0.91738008E+02 1.805862 1.713768 -1.264448 2.290616 0.995485 3.443355 9.430786 0.505653 1.205924 -0.726923 -0.016847 0.029521 -0.021497 0.040217 -0.006045 0.006922 -0.007155 -0.008622 0.000922 -0.009477 -0.004586 0.014063 1.836776 1.759559 -0.293311 -0.011669 1.909652 -0.341102 1.841116 -0.000059 39 H 11.786848 9.758930 28.711289 0.128794 1.153271 0.86634268E+01 0.86295665E+02 1.785722 1.699684 -1.125380 2.358827 0.996667 3.417253 9.468378 0.491732 1.250484 -0.716889 0.035723 -0.020626 -0.012831 0.043199 -0.015712 -0.002760 0.001686 0.006253 -0.010300 -0.014322 -0.003889 0.018211 1.819170 1.925728 -0.347823 -0.274525 1.806890 -0.017197 1.724891 0.000038 40 H 9.042791 6.327489 34.689641 0.130028 1.126626 0.83299816E+01 0.81679449E+02 1.715048 1.632150 -1.127991 2.356896 0.996952 3.324663 8.964766 0.520871 1.199243 -0.728725 0.022210 0.032183 0.012829 0.041154 0.012161 0.003511 0.003074 -0.007840 -0.010808 -0.011133 -0.004523 0.015656 1.744546 1.729788 0.343999 -0.051958 1.921899 0.221836 1.581952 0.000002 41 H 6.005706 3.824427 35.277343 0.125844 1.177909 0.88237522E+01 0.87871055E+02 1.766490 1.678412 -1.300057 2.267882 0.995600 3.459673 9.434704 0.513734 1.197224 -0.728241 -0.030201 -0.009922 0.022472 0.038930 0.003081 -0.007817 -0.005028 0.014079 -0.002953 -0.009665 -0.003891 0.013556 1.797702 1.926197 0.226146 -0.342677 1.697822 0.071107 1.769086 0.000031 42 H 8.564909 3.197292 32.237503 0.130698 1.136455 0.83969310E+01 0.82571909E+02 1.731978 1.644550 -1.145075 2.349518 0.996630 3.332454 9.023980 0.515691 1.207827 -0.726801 0.012602 -0.021821 -0.033070 0.041576 -0.005917 -0.007908 0.010127 0.001419 0.010230 -0.010040 -0.006544 0.016584 1.765311 1.614719 0.019420 -0.252992 1.812325 0.389617 1.868889 0.000009 43 H 4.603553 3.330113 6.302602 0.131097 1.175432 0.88298329E+01 0.88062279E+02 1.780596 1.693585 -1.193095 2.325962 0.996135 3.411384 9.349933 0.504169 1.218128 -0.724145 0.013348 0.007460 0.038747 0.041655 0.005242 0.006680 0.008592 -0.003927 0.026503 -0.010057 -0.006480 0.016538 1.812822 1.725598 -0.085508 0.349355 1.625170 0.237986 2.087698 -0.000185 44 H 4.613138 0.998212 3.044906 0.128855 1.210577 0.91305487E+01 0.91706014E+02 1.805566 1.713503 -1.264197 2.290754 0.995489 3.442863 9.428857 0.505710 1.205880 -0.726935 0.016855 -0.029517 -0.021506 0.040222 -0.006050 -0.006926 0.007153 -0.008616 0.000917 -0.009479 -0.004587 0.014066 1.836467 1.759257 -0.293235 0.011647 1.909335 0.341029 1.840810 -0.000050 45 H 1.906052 3.933970 3.379289 0.128807 1.153171 0.86623653E+01 0.86281424E+02 1.785532 1.699512 -1.125325 2.358861 0.996668 3.416976 9.467042 0.491793 1.250384 -0.716912 -0.035721 0.020628 -0.012836 0.043200 -0.015712 0.002756 -0.001689 0.006254 -0.010298 -0.014322 -0.003888 0.018210 1.818969 1.925519 -0.347766 0.274489 1.806683 0.017181 1.724707 0.000045 46 H 4.650109 7.365411 9.357641 0.130030 1.126649 0.83302039E+01 0.81682207E+02 1.715072 1.632171 -1.128002 2.356887 0.996952 3.324710 8.964936 0.520867 1.199243 -0.728725 -0.022209 -0.032185 0.012825 0.041153 0.012160 -0.003510 -0.003075 -0.007841 -0.010811 -0.011132 -0.004525 0.015656 1.744572 1.729816 0.344006 0.051962 1.921926 -0.221839 1.581973 -0.000001 47 H 7.687194 9.868473 9.945343 0.125847 1.177925 0.88239066E+01 0.87872958E+02 1.766500 1.678423 -1.300070 2.267873 0.995600 3.459710 9.434818 0.513734 1.197217 -0.728242 0.030204 0.009920 0.022469 0.038930 0.003080 0.007818 0.005027 0.014080 -0.002953 -0.009665 -0.003891 0.013556 1.797713 1.926207 0.226148 0.342677 1.697837 -0.071109 1.769094 0.000033 48 H 5.127991 10.495608 6.905503 0.130710 1.136391 0.83962982E+01 0.82563841E+02 1.731892 1.644471 -1.145011 2.349557 0.996631 3.332299 9.023356 0.515713 1.207803 -0.726807 -0.012601 0.021820 -0.033073 0.041578 -0.005918 0.007908 -0.010126 0.001421 0.010234 -0.010039 -0.006544 0.016584 1.765221 1.614636 0.019412 0.252974 1.812230 -0.389593 1.868798 0.000025 49 H 3.330113 4.603553 44.361398 0.131088 1.175552 0.88309655E+01 0.88076458E+02 1.780715 1.693691 -1.193274 2.325867 0.996133 3.411588 9.350666 0.504154 1.218124 -0.724145 0.007462 0.013345 -0.038746 0.041654 0.005247 -0.008596 -0.006674 0.003930 0.026505 -0.010062 -0.006478 0.016540 1.812946 1.625276 -0.085520 -0.238012 1.725715 -0.349391 2.087847 -0.000187 50 H 0.998212 4.613138 47.619094 0.128848 1.210657 0.91313246E+01 0.91715915E+02 1.805657 1.713583 -1.264304 2.290701 0.995488 3.442999 9.429391 0.505693 1.205891 -0.726932 -0.029515 0.016854 0.021506 0.040221 -0.006047 -0.007154 0.006928 0.008618 0.000926 -0.009481 -0.004584 0.014065 1.836561 1.909432 -0.293257 -0.341056 1.759346 -0.011652 1.840905 -0.000059 51 H 3.933970 1.906052 47.284711 0.128800 1.153215 0.86627770E+01 0.86286535E+02 1.785576 1.699550 -1.125353 2.358845 0.996667 3.417045 9.467283 0.491788 1.250381 -0.716912 0.020627 -0.035722 0.012835 0.043200 -0.015713 0.001688 -0.002757 -0.006253 -0.010296 -0.014323 -0.003887 0.018210 1.819016 1.806728 -0.347781 -0.017182 1.925570 -0.274501 1.724750 0.000046 52 H 7.365411 4.650109 41.306359 0.130039 1.126603 0.83297507E+01 0.81676458E+02 1.715007 1.632113 -1.127969 2.356906 0.996952 3.324618 8.964547 0.520884 1.199223 -0.728730 -0.032184 -0.022210 -0.012828 0.041154 0.012161 0.003074 0.003511 0.007839 -0.010809 -0.011133 -0.004524 0.015656 1.744504 1.921851 0.343988 0.221827 1.729746 -0.051955 1.581915 0.000005 53 H 9.868473 7.687194 40.718657 0.125852 1.177917 0.88238129E+01 0.87871602E+02 1.766477 1.678402 -1.300059 2.267880 0.995600 3.459662 9.434598 0.513744 1.197201 -0.728246 0.009922 0.030201 -0.022471 0.038929 0.003081 -0.005028 -0.007817 -0.014078 -0.002953 -0.009665 -0.003891 0.013556 1.797688 1.697809 0.226142 0.071105 1.926182 -0.342674 1.769073 0.000025 54 H 10.495608 5.127991 43.758497 0.130709 1.136395 0.83963366E+01 0.82564361E+02 1.731901 1.644479 -1.144989 2.349567 0.996631 3.332303 9.023392 0.515709 1.207809 -0.726806 0.021821 -0.012601 0.033072 0.041578 -0.005916 0.010126 -0.007909 -0.001420 0.010233 -0.010039 -0.006544 0.016584 1.765231 1.812240 0.019413 0.389597 1.614643 -0.252975 1.868809 -0.000001 55 H 10.362787 9.089347 19.029398 0.131109 1.175405 0.88293801E+01 0.88055527E+02 1.780471 1.693461 -1.193205 2.325918 0.996135 3.411240 9.349036 0.504229 1.218012 -0.724172 -0.007442 -0.013348 -0.038756 0.041660 0.005251 0.008603 0.006664 0.003918 0.026528 -0.010064 -0.006479 0.016543 1.812697 1.625045 -0.085481 0.237969 1.725477 0.349341 2.087569 0.000214 56 H 12.694688 9.079762 22.287094 0.128863 1.210765 0.91324483E+01 0.91730879E+02 1.805827 1.713738 -1.264505 2.290615 0.995485 3.443215 9.430459 0.505644 1.205960 -0.726915 0.029511 -0.016858 0.021504 0.040218 -0.006041 0.007152 -0.006933 0.008612 0.000944 -0.009484 -0.004579 0.014062 1.836735 1.909592 -0.293294 0.341093 1.759522 0.011671 1.841090 0.000095 57 H 9.758930 11.786848 21.952711 0.128789 1.153540 0.86653421E+01 0.86314300E+02 1.785530 1.699496 -1.125572 2.358733 0.996662 3.417099 9.466059 0.491953 1.249930 -0.717012 -0.020596 0.035755 0.012812 0.043206 -0.015725 -0.001671 0.002746 -0.006273 -0.010257 -0.014344 -0.003868 0.018212 1.818971 1.806656 -0.347791 0.017155 1.925551 0.274508 1.724706 -0.000011 58 H 6.327489 9.042791 15.974359 0.130050 1.126423 0.83279569E+01 0.81653846E+02 1.714782 1.631904 -1.127773 2.357012 0.996955 3.324241 8.963030 0.520938 1.199173 -0.728743 0.032184 0.022215 -0.012847 0.041162 0.012165 -0.003073 -0.003515 0.007826 -0.010837 -0.011131 -0.004532 0.015663 1.744277 1.921611 0.343933 -0.221790 1.729514 0.051930 1.581706 -0.000007 59 H 3.824427 6.005706 15.386657 0.125891 1.177628 0.88211033E+01 0.87838269E+02 1.766242 1.678189 -1.299873 2.268012 0.995603 3.459141 9.432975 0.513754 1.197265 -0.728233 -0.009923 -0.030206 -0.022475 0.038936 0.003074 0.005039 0.007813 -0.014088 -0.002952 -0.009679 -0.003876 0.013555 1.797440 1.697572 0.226100 -0.071077 1.925923 0.342613 1.768823 -0.000032 60 H 3.197292 8.564909 18.426497 0.130693 1.136545 0.83976029E+01 0.82578920E+02 1.731967 1.644535 -1.144881 2.349606 0.996631 3.332371 9.023332 0.515739 1.207709 -0.726830 -0.021826 0.012607 0.033060 0.041573 -0.005905 -0.010113 0.007926 -0.001427 0.010221 -0.010030 -0.006549 0.016579 1.765302 1.812329 0.019418 -0.389641 1.614692 0.252975 1.868884 0.000010 61 H 11.450003 3.516337 6.363398 0.131094 1.175437 0.88298719E+01 0.88062765E+02 1.780602 1.693590 -1.193126 2.325949 0.996135 3.411389 9.349952 0.504168 1.218129 -0.724145 0.013348 -0.007460 -0.038747 0.041655 -0.005243 -0.006679 0.008592 -0.003928 0.026502 -0.010058 -0.006479 0.016537 1.812827 1.725602 0.085508 -0.349357 1.625174 0.237988 2.087706 -0.000183 62 H 11.459588 5.848238 9.621094 0.128848 1.210644 0.91312030E+01 0.91714398E+02 1.805644 1.713573 -1.264253 2.290723 0.995488 3.442984 9.429338 0.505694 1.205892 -0.726932 0.016855 0.029516 0.021505 0.040221 0.006049 0.006925 0.007153 -0.008617 0.000921 -0.009478 -0.004586 0.014065 1.836549 1.759335 0.293254 -0.011653 1.909419 0.341049 1.840892 -0.000058 63 H 8.752502 2.912480 9.286711 0.128802 1.153186 0.86625001E+01 0.86282987E+02 1.785537 1.699516 -1.125346 2.358848 0.996668 3.417001 9.467082 0.491797 1.250370 -0.716915 -0.035719 -0.020629 0.012837 0.043199 0.015711 -0.002757 -0.001689 0.006253 -0.010295 -0.014321 -0.003887 0.018209 1.818974 1.925524 0.347768 -0.274489 1.806687 0.017181 1.724711 0.000048 64 H 11.496559 13.173939 3.308359 0.130033 1.126628 0.83300023E+01 0.81679655E+02 1.715044 1.632146 -1.127989 2.356896 0.996952 3.324666 8.964757 0.520874 1.199235 -0.728727 -0.022210 0.032184 -0.012827 0.041153 -0.012160 0.003511 -0.003074 -0.007840 -0.010808 -0.011133 -0.004523 0.015656 1.744543 1.729785 -0.343999 -0.051958 1.921895 -0.221835 1.581949 0.000003 65 H 0.840744 10.670877 2.720657 0.125847 1.177920 0.88238542E+01 0.87872210E+02 1.766488 1.678412 -1.300064 2.267876 0.995600 3.459690 9.434718 0.513739 1.197209 -0.728244 0.030202 -0.009922 -0.022471 0.038930 -0.003081 -0.007817 0.005028 0.014078 -0.002952 -0.009665 -0.003891 0.013556 1.797700 1.926194 -0.226146 -0.342675 1.697822 -0.071107 1.769083 0.000034 66 H 11.974441 10.043742 5.760497 0.130707 1.136412 0.83964864E+01 0.82566105E+02 1.731906 1.644484 -1.145031 2.349545 0.996631 3.332337 9.023464 0.515714 1.207795 -0.726809 -0.012601 -0.021820 0.033072 0.041577 0.005917 -0.007907 -0.010126 0.001419 0.010233 -0.010039 -0.006544 0.016583 1.765236 1.614649 -0.019413 -0.252977 1.812245 -0.389598 1.868814 0.000025 67 H 2.242897 10.176563 31.695398 0.131078 1.175631 0.88317548E+01 0.88086539E+02 1.780809 1.693778 -1.193339 2.325826 0.996132 3.411764 9.351349 0.504134 1.218140 -0.724141 -0.013347 0.007463 -0.038742 0.041651 -0.005246 0.006676 -0.008596 -0.003930 0.026495 -0.010059 -0.006479 0.016538 1.813043 1.725811 0.085533 0.349418 1.625363 -0.238029 2.087956 -0.000187 68 H 2.233312 7.844662 34.953094 0.128850 1.210617 0.91309343E+01 0.91710899E+02 1.805608 1.713540 -1.264274 2.290717 0.995488 3.442933 9.429115 0.505703 1.205881 -0.726934 -0.016855 -0.029516 0.021507 0.040222 0.006048 -0.006927 -0.007154 -0.008618 0.000923 -0.009481 -0.004585 0.014066 1.836511 1.759298 0.293244 0.011650 1.909380 -0.341042 1.840855 -0.000051 69 H 4.940398 10.780420 34.618711 0.128803 1.153175 0.86624045E+01 0.86281976E+02 1.785543 1.699521 -1.125330 2.358858 0.996668 3.416992 9.467118 0.491789 1.250391 -0.716910 0.035720 0.020628 0.012837 0.043200 0.015712 0.002757 0.001689 0.006253 -0.010298 -0.014322 -0.003888 0.018210 1.818982 1.925533 0.347770 0.274493 1.806693 -0.017181 1.724718 0.000042 70 H 2.196341 0.518961 28.640359 0.130012 1.126748 0.83311689E+01 0.81694410E+02 1.715204 1.632291 -1.128080 2.356841 0.996951 3.324907 8.965752 0.520834 1.199279 -0.728716 0.022206 -0.032185 -0.012820 0.041150 -0.012159 -0.003507 0.003074 -0.007842 -0.010810 -0.011131 -0.004524 0.015655 1.744711 1.729958 -0.344049 0.051974 1.922082 0.221862 1.582093 -0.000002 71 H 12.852156 3.022023 28.052657 0.125835 1.177979 0.88244839E+01 0.87880787E+02 1.766608 1.678520 -1.300108 2.267849 0.995600 3.459871 9.435594 0.513697 1.197278 -0.728228 -0.030204 0.009919 -0.022466 0.038928 -0.003079 0.007817 -0.005025 0.014081 -0.002949 -0.009664 -0.003891 0.013555 1.797826 1.926329 -0.226175 0.342704 1.697948 0.071120 1.769201 0.000021 72 H 1.718459 3.649158 31.092497 0.130711 1.136359 0.83960277E+01 0.82560709E+02 1.731881 1.644463 -1.144994 2.349572 0.996631 3.332252 9.023272 0.515705 1.207829 -0.726802 0.012600 0.021820 0.033075 0.041579 0.005919 0.007907 0.010127 0.001421 0.010236 -0.010040 -0.006545 0.016585 1.765209 1.614627 -0.019414 0.252970 1.812217 0.389585 1.868781 0.000014 73 C 1.899205 9.475487 43.790415 0.587088 25.284245 0.26752548E+03 0.56380684E+04 8.099974 5.859545 -0.237717 1.976046 0.999141 22.734997 64.365908 0.603875 0.481276 -1.014089 -0.048584 -0.055045 0.010461 0.074161 -0.055837 0.002789 0.063944 -0.130404 -0.207631 -0.098215 -0.039344 0.137559 10.260531 14.516682 4.683519 -3.092097 6.945647 -1.767695 9.319265 0.000585 74 C 3.016546 10.049219 42.943820 -0.043316 43.311616 0.45979224E+03 0.10889470E+05 10.682981 7.107537 -0.028380 1.987679 0.999244 27.860792 78.663516 0.627701 0.412010 -1.074154 0.057401 -0.008546 -0.011419 0.059146 0.010059 0.004505 0.003374 -0.013170 0.005610 -0.013351 -0.000045 0.013396 14.370454 17.658026 6.483952 -6.343707 12.171118 0.637724 13.282218 0.000179 75 C 3.736792 11.110419 43.465152 -0.114687 35.963562 0.43877153E+03 0.10399003E+05 9.684360 7.132744 -0.155287 1.920612 0.999431 29.953226 88.100912 0.594356 0.434817 -1.046714 0.022680 -0.017968 -0.005241 0.029405 -0.052024 0.010615 -0.006815 -0.025943 0.033181 -0.059398 0.007801 0.051597 11.872258 13.338319 6.850360 -1.911574 13.151661 1.693770 9.126793 -0.000457 76 C 4.788407 11.671828 42.745217 -0.001168 40.856997 0.41433481E+03 0.95388831E+04 10.253788 6.718245 0.045470 2.028107 0.999269 26.508817 73.242953 0.651281 0.408500 -1.078927 -0.015796 -0.031347 -0.009334 0.036322 -0.008752 -0.007754 -0.013388 -0.003161 0.034323 -0.021301 0.001913 0.019388 14.125367 12.192045 7.149659 -0.116554 17.901870 6.150146 12.282186 -0.000847 77 C 5.152638 11.089880 41.535867 -0.112954 35.981946 0.43044863E+03 0.10144590E+05 9.653758 7.051450 -0.144359 1.927018 0.999400 29.670315 86.788134 0.599965 0.433178 -1.048573 -0.009698 -0.009757 0.009758 0.016866 -0.020097 0.006331 -0.044783 0.023656 -0.040441 -0.055383 0.007071 0.048312 11.929237 8.279384 2.639296 -1.135079 13.894261 6.613084 13.614068 -0.000542 78 C 4.499487 9.971170 41.055066 -0.018558 40.558277 0.41934836E+03 0.96820555E+04 10.173834 6.737968 0.052241 2.024728 0.999208 26.775009 74.051597 0.653430 0.405989 -1.080739 -0.007513 0.013443 0.045924 0.048437 0.014374 0.001317 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68.934605 0.773194 0.344067 -1.154731 0.001975 0.026714 0.019487 0.033126 -0.006360 -0.069423 -0.015605 -0.055173 -0.083077 -0.092368 0.039789 0.052579 8.384771 5.694943 0.002333 0.563215 10.769362 3.752420 8.690010 -0.000032 310 O 12.791907 1.189913 26.447115 -0.565755 29.262784 0.43710213E+03 0.99516284E+04 7.400085 6.320692 0.549774 2.227411 0.999231 26.767005 67.888090 0.784905 0.342750 -1.155283 0.019226 0.001926 0.023920 0.030749 0.009919 0.005126 -0.045366 0.100003 0.052502 -0.080904 0.038578 0.042326 8.412227 8.043087 0.829974 3.715054 6.588933 1.853974 10.604661 -0.000027 311 O 13.490245 5.274505 31.157347 -0.539031 32.847823 0.47294399E+03 0.10980065E+05 8.073583 6.625677 0.467525 2.212222 0.997566 26.706055 68.360927 0.757929 0.348082 -1.151026 0.008661 -0.004625 -0.010441 0.014333 0.042638 -0.010911 0.016939 -0.022552 0.133484 -0.069525 0.020246 0.049279 9.521580 6.766348 -1.900496 -0.637520 11.874293 5.461919 9.924098 -0.000324 312 O 12.319502 5.138945 29.253900 -0.551779 30.707848 0.44273139E+03 0.10142999E+05 7.709502 6.428339 0.477621 2.209011 0.998484 26.868150 69.042852 0.763821 0.350017 -1.145738 0.043452 0.000209 0.032005 0.053967 0.025198 -0.004574 -0.041695 0.027285 -0.101773 -0.062092 0.007551 0.054542 8.756294 10.701741 -4.533853 1.198084 9.001712 -0.125021 6.565429 0.000646 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.056990 The total net atomic charge of the unit cell is 0.000013 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= 1087168 The rms potential error without charges in kcal/mol is= 8.16536 The rms potential error with partial charges in kcal/mol is= 1.19948 The RRMSE value at monopole order= 0.14690 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.20102 The RRMSE value at monopole order with cloud penetration is= 0.14709 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.42441 The RRMSE value at dipole order= 0.05198 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.41033 The RRMSE value at dipole order with cloud penetration= 0.05025 ****************************************************** 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.