344 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 23.078100 0.000000 0.000000 }, { 11.539050 19.986221 0.000000 }, { 11.539025 6.662059 23.918027 }] Zn 14.184601 8.500735 6.651603 0.949682 Zn 12.082072 9.982715 5.073731 0.957421 Zn 11.808595 3.451616 6.651603 0.948876 Zn 14.143293 4.531473 5.073731 0.957542 Zn 8.623933 8.033857 6.651603 0.949318 Zn 8.391769 5.472024 5.073731 0.958539 Zn 31.971574 18.147545 17.266424 0.949682 Zn 34.074103 16.665565 18.844296 0.957421 Zn 34.347580 23.196664 17.266424 0.948876 Zn 32.012882 22.116807 18.844296 0.957541 Zn 37.532242 18.614423 17.266424 0.949318 Zn 37.764406 21.176256 18.844296 0.958539 Zn 34.617130 19.986209 19.025595 1.038824 Zn 11.539045 6.662071 4.892432 1.038823 H 14.714582 15.469326 14.236010 0.142965 H 34.189037 17.126184 13.626100 0.127666 H 33.880946 15.821085 11.760494 0.126602 H 33.940952 14.410059 9.708327 0.130244 H 11.240180 12.985043 7.936001 0.126877 H 14.690355 11.793863 9.521767 0.139127 H 17.375498 9.013783 3.802966 0.126418 H 14.913066 11.883805 2.511393 0.139918 H 18.956349 9.553412 2.166973 0.136332 H 20.338729 10.420815 0.215262 0.128300 H 29.756879 20.620437 21.966316 0.142154 H 32.852806 18.068196 22.317911 0.124096 H 29.117624 19.494551 14.236010 0.142145 H 32.354328 21.786971 13.626100 0.126089 H 31.378126 22.706338 11.760494 0.126999 H 18.587092 3.373668 9.708327 0.130099 H 17.164329 3.759403 7.936001 0.127433 H 25.946698 21.353273 9.521767 0.139850 H 22.196513 20.417921 3.802966 0.126696 H 14.374192 1.129220 2.511393 0.139775 H 21.873421 18.779052 2.166973 0.136631 H 21.933426 17.148177 0.215262 0.130115 H 37.596510 23.878191 21.966316 0.142609 H 33.838241 22.473159 22.317911 0.124322 H 25.402050 5.008538 14.236010 0.142221 H 37.308042 21.045482 13.626100 0.127326 H 38.592340 21.431218 11.760494 0.126555 H 16.706226 22.188697 9.708327 0.130780 H 6.212616 3.241760 7.936001 0.126702 H 28.597218 6.825289 9.521767 0.138674 H 29.662278 10.540731 3.802966 0.126704 H 5.329885 6.973191 2.511393 0.139898 H 28.404523 11.639974 2.166973 0.136401 H 26.962144 12.403449 0.215262 0.128196 H 36.497992 15.459995 21.966316 0.141337 H 37.160333 19.417266 22.317911 0.124957 H 31.441593 11.178954 9.682017 0.142965 H 11.967138 9.522096 10.291927 0.127666 H 12.275229 10.827195 12.157533 0.126602 H 12.215223 12.238221 14.209700 0.130244 H 34.915995 13.663237 15.982026 0.126877 H 31.465820 14.854417 14.396260 0.139127 H 28.780677 17.634497 20.115061 0.126418 H 31.243109 14.764475 21.406634 0.139918 H 27.199826 17.094868 21.751054 0.136332 H 25.817446 16.227465 23.702765 0.128300 H 16.399296 6.027843 1.951711 0.142155 H 13.303369 8.580084 1.600116 0.124096 H 17.038551 7.153729 9.682017 0.142145 H 13.801847 4.861309 10.291927 0.126089 H 14.778049 3.941942 12.157533 0.126999 H 27.569083 23.274612 14.209700 0.130099 H 28.991846 22.888877 15.982026 0.127433 H 20.209477 5.295007 14.396260 0.139850 H 23.959662 6.230359 20.115061 0.126696 H 31.781983 25.519060 21.406634 0.139775 H 24.282754 7.869228 21.751054 0.136631 H 24.222749 9.500103 23.702765 0.130115 H 8.559665 2.770089 1.951711 0.142609 H 12.317934 4.175121 1.600116 0.124322 H 20.754125 21.639742 9.682017 0.142221 H 8.848133 5.602798 10.291927 0.127325 H 7.563835 5.217062 12.157533 0.126555 H 29.449949 4.459583 14.209700 0.130780 H 39.943559 23.406520 15.982026 0.126702 H 17.558957 19.822991 14.396260 0.138674 H 16.493897 16.107549 20.115061 0.126704 H 40.826290 19.675089 21.406634 0.139898 H 17.751652 15.008306 21.751054 0.136401 H 19.194031 14.244831 23.702765 0.128196 H 9.658183 11.188285 1.951711 0.141337 H 8.995842 7.231014 1.600116 0.124957 C 36.166828 17.378010 15.276444 0.541604 C 36.012206 16.446653 14.129814 0.001375 C 13.938004 15.563262 13.739471 -0.096551 C 34.859456 16.536591 13.364915 -0.084525 C 13.740688 14.821774 12.572750 -0.108262 C 34.681756 15.773118 12.232636 -0.112333 C 12.592553 14.955682 11.804981 0.062504 C 12.636403 14.056303 10.650458 0.051726 C 13.777615 13.278839 10.552873 -0.107712 C 11.648661 13.912403 9.662405 -0.117022 C 11.857519 13.027014 8.629863 -0.075568 C 13.932239 12.331493 9.546880 -0.093848 C 12.964114 12.197585 8.606184 -0.004350 C 13.079505 11.134319 7.577948 0.605823 C 14.982298 9.921157 4.321031 0.604919 C 15.996582 10.386837 3.300688 -0.012481 C 17.200105 9.701310 3.206690 -0.083125 C 15.716184 11.420125 2.450402 -0.095741 C 18.155539 10.021090 2.237292 -0.112281 C 16.641616 11.755894 1.510423 -0.108533 C 17.852063 11.078361 1.376243 0.044729 C 18.685183 11.566026 0.245399 0.056304 C 29.609178 19.269367 23.475304 -0.109058 C 31.449656 17.788388 23.702047 -0.106061 C 30.180362 19.910926 22.392535 -0.102103 C 32.031225 18.379981 22.620713 -0.084690 C 31.419656 19.435254 21.974209 -0.021872 C 32.072768 20.070817 20.763718 0.612927 C 31.583518 19.948238 15.276444 0.542931 C 30.854251 20.547825 14.129814 0.000019 C 29.587264 20.120120 13.739471 -0.095096 C 31.508516 21.501168 13.364915 -0.079815 C 29.043776 20.661748 12.572750 -0.108573 C 30.936180 22.036800 12.232636 -0.114628 C 29.733812 21.589109 11.804981 0.061837 C 28.933003 22.000826 10.650458 0.050641 C 27.689093 21.401239 10.552873 -0.107002 C 17.763203 2.941966 9.662405 -0.115412 C 16.892006 3.203786 8.629863 -0.076305 C 26.791356 21.741005 9.546880 -0.094161 C 15.620403 2.660161 8.606184 -0.004511 C 14.641893 3.091864 7.577948 0.605597 C 12.639871 2.050584 4.321031 0.604980 C 12.536020 0.939350 3.300688 -0.013378 C 22.879625 20.226054 3.206690 -0.083919 C 13.571074 0.665540 2.450402 -0.095476 C 22.678847 19.238735 2.237292 -0.112080 C 24.938193 19.682430 1.510423 -0.107925 C 23.746210 18.972919 1.376243 0.044473 C 23.751980 18.007585 0.245399 0.057123 C 36.500298 24.681636 23.475304 -0.110400 C 34.297494 23.828224 23.702047 -0.109798 C 36.770313 23.866199 22.392535 -0.101383 C 34.519044 23.028776 22.620713 -0.081572 C 35.738723 23.030775 21.974209 -0.025372 C 35.962582 22.147385 20.763718 0.614035 C 36.101056 22.632387 15.276444 0.539729 C 36.984948 22.964159 14.129814 0.000685 C 25.708989 4.289035 13.739471 -0.093661 C 37.483436 21.920879 13.364915 -0.082965 C 26.449797 4.488898 12.572750 -0.109277 C 38.233475 22.148723 12.232636 -0.112812 C 26.907898 3.427630 11.804981 0.061270 C 27.664861 3.915294 10.650458 0.052840 C 27.767559 5.292345 10.552873 -0.108478 C 5.205255 3.131835 9.662405 -0.118291 C 5.867598 3.755406 8.629863 -0.075261 C 28.510675 5.899927 9.546880 -0.092901 C 6.032606 5.128459 8.606184 -0.003275 C 6.895728 5.760024 7.577948 0.605222 C 6.994968 8.014472 4.321031 0.605561 C 6.084538 8.660028 3.300688 -0.012364 C 29.154560 10.045073 3.206690 -0.083504 C 5.329885 7.900552 2.450402 -0.097343 C 28.399908 10.712613 2.237292 -0.111665 C 27.654486 8.534115 1.510423 -0.105905 C 27.636023 9.921159 1.376243 0.043706 C 26.797136 10.398831 0.245399 0.056602 C 37.741900 16.007616 23.475304 -0.108114 C 38.104226 18.342007 23.702047 -0.107486 C 36.900705 16.181497 22.392535 -0.100972 C 37.301109 18.549864 22.620713 -0.083851 C 36.693002 17.492593 21.974209 -0.022645 C 35.816036 17.740423 20.763718 0.612289 C 9.989347 9.270270 8.641583 0.541604 C 10.143969 10.201627 9.788213 0.001375 C 32.218171 11.085018 10.178556 -0.096551 C 11.296719 10.111689 10.553112 -0.084525 C 32.415487 11.826506 11.345277 -0.108262 C 11.474419 10.875162 11.685391 -0.112332 C 33.563622 11.692598 12.113046 0.062504 C 33.519772 12.591977 13.267569 0.051726 C 32.378560 13.369441 13.365154 -0.107712 C 34.507514 12.735877 14.255622 -0.117022 C 34.298656 13.621266 15.288164 -0.075568 C 32.223936 14.316787 14.371147 -0.093848 C 33.192061 14.450695 15.311843 -0.004350 C 33.076670 15.513961 16.340079 0.605822 C 31.173877 16.727123 19.596996 0.604919 C 30.159593 16.261443 20.617339 -0.012481 C 28.956070 16.946970 20.711337 -0.083126 C 30.439991 15.228155 21.467625 -0.095741 C 28.000636 16.627190 21.680735 -0.112281 C 29.514559 14.892386 22.407604 -0.108533 C 28.304112 15.569919 22.541784 0.044729 C 27.470992 15.082254 23.672628 0.056304 C 16.546997 7.378913 0.442723 -0.109058 C 14.706519 8.859892 0.215980 -0.106061 C 15.975813 6.737354 1.525492 -0.102103 C 14.124950 8.268299 1.297314 -0.084690 C 14.736519 7.213026 1.943818 -0.021872 C 14.083407 6.577463 3.154309 0.612927 C 14.572657 6.700042 8.641583 0.542931 C 15.301924 6.100455 9.788213 0.000019 C 16.568911 6.528160 10.178556 -0.095096 C 14.647659 5.147112 10.553112 -0.079815 C 17.112399 5.986532 11.345277 -0.108573 C 15.219995 4.611480 11.685391 -0.114628 C 16.422363 5.059171 12.113046 0.061837 C 17.223172 4.647454 13.267569 0.050641 C 18.467082 5.247041 13.365154 -0.107002 C 28.392972 23.706314 14.255622 -0.115412 C 29.264169 23.444494 15.288164 -0.076305 C 19.364819 4.907275 14.371147 -0.094161 C 30.535772 23.988119 15.311843 -0.004511 C 31.514282 23.556416 16.340079 0.605597 C 33.516304 24.597696 19.596996 0.604980 C 22.081105 5.722709 20.617339 -0.013378 C 23.276550 6.422226 20.711337 -0.083919 C 21.046051 5.996519 21.467625 -0.095476 C 23.477328 7.409545 21.680735 -0.112080 C 21.217982 6.965850 22.407604 -0.107925 C 22.409965 7.675361 22.541784 0.044473 C 22.404195 8.640695 23.672628 0.057123 C 9.655877 1.966644 0.442723 -0.110400 C 11.858681 2.820056 0.215980 -0.109798 C 9.385862 2.782081 1.525492 -0.101383 C 11.637131 3.619504 1.297314 -0.081572 C 10.417452 3.617505 1.943818 -0.025372 C 10.193593 4.500895 3.154309 0.614035 C 10.055119 4.015893 8.641583 0.539728 C 9.171227 3.684121 9.788213 0.000685 C 20.447186 22.359245 10.178556 -0.093661 C 8.672739 4.727401 10.553112 -0.082965 C 19.706378 22.159382 11.345277 -0.109277 C 7.922700 4.499557 11.685391 -0.112812 C 19.248277 23.220650 12.113046 0.061270 C 18.491314 22.732986 13.267569 0.052840 C 18.388616 21.355935 13.365154 -0.108478 C 40.950920 23.516445 14.255622 -0.118291 C 40.288577 22.892874 15.288164 -0.075261 C 17.645500 20.748353 14.371147 -0.092901 C 40.123569 21.519821 15.311843 -0.003275 C 39.260447 20.888256 16.340079 0.605222 C 39.161207 18.633808 19.596996 0.605561 C 16.993537 17.988252 20.617339 -0.012364 C 17.001615 16.603207 20.711337 -0.083504 C 17.748190 18.747728 21.467625 -0.097343 C 17.756267 15.935667 21.680735 -0.111665 C 18.501689 18.114165 22.407604 -0.105905 C 18.520152 16.727121 22.541784 0.043706 C 19.359039 16.249449 23.672628 0.056602 C 8.414275 10.640664 0.442723 -0.108114 C 8.051949 8.306273 0.215980 -0.107486 C 9.255470 10.466783 1.525492 -0.100972 C 8.855066 8.098416 1.297314 -0.083851 C 9.463173 9.155687 1.943818 -0.022645 C 10.340139 8.907857 3.154309 0.612289 S 14.819820 13.605413 11.931269 0.990872 S 16.494379 13.014227 0.287016 0.990808 S 27.450811 20.335373 11.931269 0.990147 S 26.101562 19.180776 0.287016 0.992937 S 26.963632 6.031634 11.931269 0.992391 S 26.638358 7.777438 0.287016 0.989738 S 31.336355 13.042867 11.986758 0.990872 S 29.661796 13.634053 23.631011 0.990808 S 18.705364 6.312907 11.986758 0.990147 S 20.054613 7.467504 23.631011 0.992937 S 19.192543 20.616646 11.986758 0.992391 S 19.517817 18.870842 23.631011 0.989738 O 13.977243 10.266917 7.679122 -0.529173 O 12.201385 11.176291 6.648016 -0.559632 O 37.228420 17.254095 15.972458 -0.520036 O 35.297938 18.235419 15.516820 -0.380093 O 16.035806 14.208197 11.504332 -0.488714 O 14.892285 12.471394 12.818867 -0.511767 O 33.045510 19.493215 20.280813 -0.537298 O 31.568512 21.156069 20.378398 -0.531168 O 15.341162 9.075740 5.169882 -0.530635 O 13.846856 10.432805 4.219858 -0.544888 O 26.975967 19.357307 23.286591 -0.516847 O 16.484686 14.298142 0.882575 -0.489800 O 33.823245 18.413961 17.864853 -0.631022 O 13.441831 2.748101 7.679122 -0.529624 O 15.117302 3.831354 6.648016 -0.559380 O 30.945408 19.090829 15.972458 -0.520839 O 32.760501 20.272014 15.516820 -0.380581 O 27.364845 18.980907 11.504332 -0.488703 O 26.432488 20.839625 12.818867 -0.511619 O 34.975993 21.593767 20.280813 -0.538172 O 37.154566 22.041458 20.378398 -0.531609 O 11.728285 2.162506 5.169882 -0.530668 O 13.650692 2.778082 4.219858 -0.544106 O 26.354012 6.931873 23.286591 -0.517616 O 27.218310 18.547213 0.882575 -0.490576 O 33.652467 21.459861 17.864853 -0.630813 O 7.198051 6.971189 7.679122 -0.528985 O 7.298442 4.978564 6.648016 -0.559968 O 35.677572 23.613710 15.972458 -0.519428 O 35.792963 21.451201 15.516820 -0.379300 O 25.833613 6.783316 11.504332 -0.489689 O 27.909487 6.661400 12.818867 -0.512147 O 35.829883 18.871644 20.280813 -0.537796 O 35.128309 16.761099 20.378398 -0.530641 O 7.547687 8.747966 5.169882 -0.530264 O 7.119589 6.775326 4.219858 -0.545905 O 15.904248 13.683219 23.286591 -0.517180 O 25.531301 7.127086 0.882575 -0.490183 O 36.375683 20.084809 17.864853 -0.631201 O 32.178932 16.381363 16.238905 -0.529172 O 33.954790 15.471989 17.270011 -0.559632 O 8.927755 9.394185 7.945569 -0.520036 O 10.858237 8.412861 8.401207 -0.380093 O 30.120369 12.440083 12.413695 -0.488714 O 31.263890 14.176886 11.099160 -0.511767 O 13.110665 7.155065 3.637214 -0.537298 O 14.587663 5.492211 3.539629 -0.531168 O 30.815013 17.572540 18.748145 -0.530635 O 32.309319 16.215475 19.698169 -0.544888 O 19.180208 7.290973 0.631436 -0.516847 O 29.671489 12.350138 23.035452 -0.489800 O 12.332930 8.234319 6.053174 -0.631022 O 32.714344 23.900179 16.238905 -0.529624 O 31.038873 22.816926 17.270011 -0.559380 O 15.210767 7.557451 7.945569 -0.520839 O 13.395674 6.376266 8.401207 -0.380579 O 18.791330 7.667373 12.413695 -0.488703 O 19.723687 5.808655 11.099160 -0.511619 O 11.180182 5.054513 3.637214 -0.538172 O 9.001609 4.606822 3.539629 -0.531608 O 34.427890 24.485774 18.748145 -0.530668 O 32.505483 23.870198 19.698169 -0.544106 O 19.802163 19.716407 0.631436 -0.517616 O 18.937865 8.101067 23.035452 -0.490576 O 12.503708 5.188419 6.053174 -0.630813 O 38.958124 19.677091 16.238905 -0.528985 O 38.857733 21.669716 17.270011 -0.559967 O 10.478603 3.034570 7.945569 -0.519428 O 10.363212 5.197079 8.401207 -0.379299 O 20.322562 19.864964 12.413695 -0.489689 O 18.246688 19.986880 11.099160 -0.512147 O 10.326292 7.776636 3.637214 -0.537797 O 11.027866 9.887181 3.539629 -0.530641 O 38.608488 17.900314 18.748145 -0.530264 O 39.036586 19.872954 19.698169 -0.545905 O 30.251927 12.965061 0.631436 -0.517180 O 20.624874 19.521194 23.035452 -0.490183 O 9.780492 6.563471 6.053174 -0.631202 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 14.184601 8.500735 6.651603 0.949682 91.261873 0.17646397E+04 0.55508792E+05 16.976477 14.014333 0.090610 1.907406 0.997563 45.285530 124.169524 0.466531 0.417369 -1.128305 0.031536 -0.003001 0.034140 0.046573 0.042288 -0.021801 0.057198 0.102517 -0.073575 -0.102331 0.023600 0.078731 23.464121 16.200203 -1.318435 0.693059 22.550316 -6.846924 31.641844 0.042019 2 Zn 12.082072 9.982715 5.073731 0.957421 89.177133 0.16231910E+04 0.50002926E+05 16.630696 13.398445 0.144440 1.927089 0.997517 44.707365 121.301855 0.479413 0.414735 -1.130114 -0.032513 0.079684 -0.030060 0.091160 -0.039699 -0.052727 -0.045998 -0.119843 -0.080212 -0.109974 0.015896 0.094078 23.393003 21.507373 3.947745 5.946611 16.793187 6.894871 31.878449 0.030147 3 Zn 11.808595 3.451616 6.651603 0.948876 91.291629 0.17653768E+04 0.55536306E+05 16.977555 14.015215 0.088857 1.906729 0.997542 45.298229 124.198446 0.466630 0.417247 -1.128417 -0.018532 -0.026294 0.033857 0.046703 0.023098 0.060973 -0.010728 -0.123925 -0.071805 -0.102775 0.024679 0.078096 23.466223 22.106808 -2.091190 -6.273564 16.647122 2.823816 31.644739 0.042002 4 Zn 14.143293 4.531473 5.073731 0.957542 89.158172 0.16226602E+04 0.49982268E+05 16.628581 13.396320 0.140211 1.926065 0.997535 44.699747 121.274221 0.479450 0.414739 -1.130116 0.084781 -0.012062 -0.029735 0.090650 -0.031791 -0.013374 0.069072 0.129367 -0.082888 -0.110631 0.016105 0.094526 23.391630 14.551269 0.066797 2.997905 23.743145 -8.599957 31.880477 0.030139 5 Zn 8.623933 8.033857 6.651603 0.949318 91.224581 0.17636837E+04 0.55467898E+05 16.967619 14.006964 0.092501 1.907927 0.997536 45.281068 124.121025 0.466860 0.417156 -1.128516 -0.012577 0.029212 0.034128 0.046650 -0.065528 -0.038689 -0.047274 0.022890 -0.071856 -0.102217 0.023713 0.078504 23.452165 19.809288 3.406579 5.580280 18.920656 4.022429 31.626552 0.042015 6 Zn 8.391769 5.472024 5.073731 0.958539 89.137764 0.16220724E+04 0.49960916E+05 16.628561 13.395829 0.142309 1.926655 0.997521 44.686896 121.245567 0.479342 0.414859 -1.130006 -0.053140 -0.067686 -0.030303 0.091233 0.071070 0.065524 -0.023145 -0.009175 -0.079563 -0.109342 0.016438 0.092904 23.392265 21.388671 -4.016524 -8.945600 16.909024 1.704651 31.879098 0.030185 7 Zn 31.971574 18.147545 17.266424 0.949682 91.261902 0.17646404E+04 0.55508818E+05 16.976481 14.014336 0.090610 1.907406 0.997563 45.285538 124.169554 0.466531 0.417369 -1.128305 -0.031536 0.003001 -0.034141 0.046574 0.042288 -0.021801 0.057198 0.102517 -0.073575 -0.102331 0.023600 0.078731 23.464127 16.200206 -1.318435 0.693060 22.550321 -6.846927 31.641853 0.042019 8 Zn 34.074103 16.665565 18.844296 0.957421 89.177148 0.16231914E+04 0.50002940E+05 16.630698 13.398447 0.144439 1.927089 0.997517 44.707367 121.301870 0.479413 0.414735 -1.130114 0.032513 -0.079684 0.030060 0.091160 -0.039699 -0.052727 -0.045998 -0.119844 -0.080212 -0.109974 0.015896 0.094078 23.393007 21.507376 3.947745 5.946612 16.793190 6.894872 31.878455 0.030147 9 Zn 34.347580 23.196664 17.266424 0.948876 91.291631 0.17653768E+04 0.55536305E+05 16.977554 14.015215 0.088857 1.906729 0.997542 45.298230 124.198444 0.466631 0.417247 -1.128417 0.018532 0.026294 -0.033857 0.046703 0.023098 0.060973 -0.010728 -0.123925 -0.071805 -0.102775 0.024679 0.078096 23.466223 22.106807 -2.091190 -6.273565 16.647122 2.823816 31.644740 0.042002 10 Zn 32.012882 22.116807 18.844296 0.957541 89.158158 0.16226600E+04 0.49982258E+05 16.628577 13.396317 0.140213 1.926066 0.997535 44.699749 121.274212 0.479450 0.414739 -1.130116 -0.084781 0.012062 0.029735 0.090651 -0.031791 -0.013373 0.069072 0.129367 -0.082889 -0.110631 0.016105 0.094526 23.391624 14.551265 0.066797 2.997904 23.743138 -8.599953 31.880468 0.030139 11 Zn 37.532242 18.614423 17.266424 0.949318 91.224563 0.17636833E+04 0.55467882E+05 16.967617 14.006962 0.092501 1.907927 0.997536 45.281062 124.121005 0.466860 0.417156 -1.128516 0.012577 -0.029212 -0.034128 0.046650 -0.065528 -0.038689 -0.047274 0.022890 -0.071856 -0.102217 0.023713 0.078504 23.452163 19.809285 3.406579 5.580279 18.920654 4.022428 31.626549 0.042015 12 Zn 37.764406 21.176256 18.844296 0.958539 89.137762 0.16220724E+04 0.49960916E+05 16.628561 13.395829 0.142309 1.926655 0.997521 44.686895 121.245566 0.479342 0.414859 -1.130006 0.053140 0.067686 0.030303 0.091233 0.071070 0.065524 -0.023145 -0.009175 -0.079563 -0.109342 0.016438 0.092904 23.392264 21.388671 -4.016524 -8.945599 16.909025 1.704652 31.879098 0.030185 13 Zn 34.617130 19.986209 19.025595 1.038824 77.822336 0.13488883E+04 0.40278315E+05 17.092311 13.674512 -0.055324 1.856575 0.998562 45.637342 128.084737 0.394577 0.519851 -1.052028 0.000228 -0.000081 -0.023130 0.023131 -0.000416 -0.000247 0.000024 -0.000888 0.205126 -0.034797 -0.033579 0.068376 23.741517 23.679658 0.000055 0.003425 23.684168 0.002061 23.860725 0.149484 14 Zn 11.539045 6.662071 4.892432 1.038823 77.822308 0.13488877E+04 0.40278296E+05 17.092311 13.674513 -0.055326 1.856575 0.998562 45.637347 128.084776 0.394577 0.519851 -1.052028 -0.000228 0.000081 0.023130 0.023131 -0.000416 -0.000247 0.000024 -0.000888 0.205127 -0.034797 -0.033579 0.068376 23.741518 23.679659 0.000054 0.003425 23.684169 0.002061 23.860725 0.149484 15 H 14.714582 15.469326 14.236010 0.142965 1.101927 0.80911445E+01 0.78595947E+02 1.693431 1.614543 -0.884919 2.485191 0.999328 3.130566 8.343910 0.521910 1.208149 -0.728921 0.037504 -0.004411 0.022046 0.043727 -0.005794 0.008227 -0.001566 0.018071 -0.013841 -0.008974 -0.007384 0.016358 1.720894 1.921121 0.009309 0.375387 1.494252 0.163797 1.747308 -0.000032 16 H 34.189037 17.126184 13.626100 0.127666 1.036177 0.74279121E+01 0.71150529E+02 1.660703 1.570016 -0.871575 2.478088 0.999186 3.259707 8.838151 0.513833 1.244436 -0.718225 -0.032983 0.027242 0.007081 0.043361 -0.012771 0.003881 0.001419 0.016488 -0.021879 -0.013239 -0.005893 0.019132 1.746587 1.735397 -0.395209 -0.195142 1.912228 0.346193 1.592137 0.000651 17 H 33.880946 15.821085 11.760494 0.126602 1.075293 0.79687723E+01 0.77189328E+02 1.662072 1.598160 -0.833599 2.494902 0.999258 3.218491 8.593941 0.526090 1.201933 -0.729139 -0.033940 0.004492 -0.017410 0.038409 -0.012559 0.006376 0.007465 0.012358 0.000986 -0.019041 0.005001 0.014040 1.669806 1.868264 -0.009216 0.316147 1.484917 0.123727 1.656238 -0.000076 18 H 33.940952 14.410059 9.708327 0.130244 1.073783 0.78861665E+01 0.76082767E+02 1.650655 1.581923 -0.845740 2.490235 0.999286 3.191562 8.465734 0.533519 1.189969 -0.731999 -0.034939 0.019886 -0.001981 0.040250 -0.011200 0.011073 0.007095 0.006306 0.001585 -0.019689 0.005626 0.014063 1.664285 1.817302 -0.345500 -0.072654 1.683014 0.161606 1.492539 -0.000011 19 H 11.240180 12.985043 7.936001 0.126877 1.074561 0.77301483E+01 0.73771172E+02 1.617226 1.538063 -0.834834 2.492599 0.999559 3.108891 8.045817 0.559262 1.147603 -0.743017 -0.028715 0.003912 -0.032314 0.043406 -0.009044 0.012481 -0.001233 0.017612 -0.001042 -0.014092 -0.005907 0.019999 1.667955 1.578960 0.036260 0.356594 1.442620 0.209964 1.982285 0.000011 20 H 14.690355 11.793863 9.521767 0.139127 1.086033 0.79256158E+01 0.76540705E+02 1.670556 1.591801 -0.854050 2.494068 0.999582 3.129097 8.297829 0.529019 1.198880 -0.730808 0.036840 -0.022857 -0.000979 0.043366 -0.009601 0.003164 -0.001355 0.017642 -0.018565 -0.009944 -0.006707 0.016651 1.707464 1.862488 -0.375089 -0.077703 1.757009 0.223474 1.502895 -0.000017 21 H 17.375498 9.013783 3.802966 0.126418 1.066712 0.76813092E+01 0.73266115E+02 1.616163 1.538788 -0.839139 2.492312 0.999568 3.110927 8.076672 0.555500 1.155989 -0.740885 0.013206 -0.031015 0.026694 0.042998 -0.011997 0.003269 -0.011103 -0.002863 -0.012022 -0.014038 -0.004989 0.019027 1.669563 1.437380 0.001436 -0.067532 1.717530 -0.454681 1.853778 0.000065 22 H 14.913066 11.883805 2.511393 0.139918 1.089286 0.80174367E+01 0.77752463E+02 1.683611 1.609017 -0.857138 2.494300 0.999451 3.144640 8.392341 0.521567 1.210925 -0.728030 -0.035243 0.022903 0.002649 0.042114 -0.013068 0.001071 -0.001443 0.005667 -0.020065 -0.010089 -0.006755 0.016844 1.717876 2.064800 -0.229839 -0.271790 1.570510 -0.018510 1.518320 0.000054 23 H 18.956349 9.553412 2.166973 0.136332 1.045760 0.75663858E+01 0.72112812E+02 1.611155 1.541893 -0.851655 2.492753 0.999502 3.111034 8.152636 0.545420 1.178287 -0.735163 0.035327 -0.023038 -0.000002 0.042175 -0.009839 -0.002766 -0.014249 0.013611 -0.013090 -0.021437 0.005880 0.015557 1.622315 1.952613 -0.230300 -0.160499 1.476421 -0.015289 1.437911 0.000045 24 H 20.338729 10.420815 0.215262 0.128300 1.037014 0.75824359E+01 0.72290496E+02 1.605602 1.546680 -0.742213 2.540373 0.999817 3.094972 8.106957 0.543013 1.183105 -0.734551 0.019667 -0.030402 0.016135 0.039641 -0.012456 -0.004777 -0.010178 0.008181 -0.002105 -0.019350 0.005448 0.013902 1.610290 1.566309 -0.156168 0.043027 1.701856 -0.318868 1.562706 0.000004 25 H 29.756879 20.620437 21.966316 0.142154 1.080966 0.79093030E+01 0.76345587E+02 1.664909 1.590445 -0.880898 2.484232 0.999325 3.123139 8.280614 0.529091 1.199306 -0.730726 -0.021244 0.034042 -0.017562 0.043802 -0.012323 0.004393 -0.005880 -0.003667 -0.015128 -0.010030 -0.007343 0.017373 1.696417 1.543749 -0.132372 -0.012543 1.899810 -0.378079 1.645692 -0.000009 26 H 32.852806 18.068196 22.317911 0.124096 0.982286 0.68963564E+01 0.65364130E+02 1.648870 1.546879 -0.851305 2.486132 0.999258 3.347343 9.266644 0.496663 1.301140 -0.704616 0.036281 -0.017536 -0.011334 0.041860 -0.009694 -0.003839 -0.005987 0.008128 -0.026411 -0.014695 -0.000219 0.014914 1.754566 2.266889 -0.141074 -0.432925 1.399745 0.009345 1.597063 0.000086 27 H 29.117624 19.494551 14.236010 0.142145 1.106782 0.81359443E+01 0.79150139E+02 1.699519 1.619908 -0.888719 2.483101 0.999303 3.136696 8.369941 0.520545 1.209495 -0.728627 -0.022482 -0.030302 0.021867 0.043609 0.010869 -0.005767 -0.006548 0.000964 -0.013552 -0.009093 -0.007610 0.016703 1.727257 1.598340 0.181302 -0.046132 1.829517 -0.409675 1.753916 -0.000031 28 H 32.354328 21.786971 13.626100 0.126089 1.041165 0.74695786E+01 0.71632219E+02 1.664047 1.572834 -0.866850 2.478695 0.999213 3.267421 8.857085 0.514272 1.241940 -0.718762 0.040415 0.015191 0.007055 0.043749 0.013633 -0.000663 -0.004091 0.014195 -0.021841 -0.013413 -0.005873 0.019286 1.750358 2.216050 0.121567 0.399070 1.439780 -0.004019 1.595244 0.000652 29 H 31.378126 22.706338 11.760494 0.126999 1.076749 0.79853494E+01 0.77410336E+02 1.665677 1.601523 -0.834994 2.495157 0.999264 3.220164 8.609117 0.524562 1.204492 -0.728561 0.020722 0.027235 -0.017267 0.038331 0.011622 0.003284 -0.009048 0.016018 0.000784 -0.018984 0.004841 0.014143 1.673455 1.592184 0.171058 -0.050912 1.768296 -0.336697 1.659884 -0.000076 30 H 18.587092 3.373668 9.708327 0.130099 1.077469 0.79214935E+01 0.76524037E+02 1.656000 1.586734 -0.855450 2.486221 0.999240 3.196137 8.488875 0.531965 1.191879 -0.731562 0.034533 0.019982 -0.001687 0.039933 0.008532 0.000356 -0.013206 0.016377 0.000807 -0.019782 0.005317 0.014465 1.669757 2.023300 0.232213 0.177337 1.488946 -0.017950 1.497024 -0.000011 31 H 17.164329 3.759403 7.936001 0.127433 1.077738 0.77607551E+01 0.74159051E+02 1.622920 1.543131 -0.844344 2.489285 0.999516 3.111146 8.064878 0.557074 1.150623 -0.742302 0.017594 0.022911 -0.031877 0.043019 0.012213 -0.007283 -0.010279 0.006974 -0.000492 -0.014279 -0.005789 0.020067 1.674036 1.449990 0.041114 0.003621 1.581777 -0.416342 1.990341 0.000011 32 H 25.946698 21.353273 9.521767 0.139850 1.089409 0.79598186E+01 0.76991530E+02 1.678117 1.598534 -0.868103 2.489059 0.999455 3.131476 8.323957 0.526010 1.203849 -0.729695 -0.037722 -0.020278 -0.001168 0.042843 0.012522 -0.002629 -0.001990 0.008242 -0.018808 -0.010050 -0.006739 0.016789 1.715435 2.119213 0.234941 0.234281 1.517702 -0.044838 1.509389 -0.000017 33 H 22.196513 20.417921 3.802966 0.126696 1.065716 0.76723520E+01 0.73156742E+02 1.614790 1.537597 -0.839142 2.492427 0.999560 3.109897 8.071742 0.555894 1.155548 -0.740982 -0.033421 0.003873 0.026918 0.043088 0.004871 -0.011231 0.002595 0.022392 -0.012269 -0.014017 -0.005121 0.019138 1.668085 1.644783 -0.121794 -0.359366 1.507478 0.285387 1.851994 0.000065 34 H 14.374192 1.129220 2.511393 0.139775 1.094859 0.80710025E+01 0.78427754E+02 1.692131 1.616622 -0.868648 2.489606 0.999353 3.150739 8.425895 0.519090 1.214285 -0.727290 0.037601 0.019030 0.002493 0.042216 0.008869 -0.001680 -0.000295 0.019577 -0.020241 -0.009871 -0.006830 0.016702 1.726818 1.903517 0.331859 0.120930 1.751370 0.246877 1.525566 0.000054 35 H 21.873421 18.779052 2.166973 0.136631 1.044941 0.75607402E+01 0.72064689E+02 1.612602 1.543182 -0.859885 2.490145 0.999412 3.108593 8.153628 0.544060 1.181140 -0.734524 -0.037582 -0.019253 0.000206 0.042227 0.010575 -0.010827 0.009526 0.009941 -0.013257 -0.021214 0.005955 0.015259 1.623814 1.796697 0.321837 0.067115 1.635633 0.146862 1.439114 0.000045 36 H 21.933426 17.148177 0.215262 0.130115 1.031288 0.75320545E+01 0.71700078E+02 1.600664 1.542349 -0.744565 2.540495 0.999810 3.086122 8.081073 0.543271 1.184359 -0.734260 -0.035678 -0.002037 0.016002 0.039155 0.009533 -0.006477 0.008902 0.017144 -0.002301 -0.018892 0.005166 0.013726 1.605276 1.796716 0.019312 -0.295723 1.461042 0.121633 1.558069 0.000004 37 H 37.596510 23.878191 21.966316 0.142609 1.081724 0.79181654E+01 0.76478316E+02 1.668724 1.593797 -0.890659 2.481264 0.999271 3.121669 8.288394 0.527133 1.203019 -0.729915 0.039871 0.001437 -0.017795 0.043686 0.004593 -0.007041 -0.000908 0.022749 -0.015255 -0.009800 -0.007275 0.017075 1.700386 1.930495 -0.088376 -0.322612 1.521218 0.200686 1.649444 -0.000009 38 H 33.838241 22.473159 22.317911 0.124322 0.983839 0.69105371E+01 0.65561533E+02 1.653854 1.550957 -0.859888 2.483177 0.999158 3.352205 9.298157 0.494595 1.305327 -0.703735 -0.033040 -0.022603 -0.011197 0.041568 0.008383 -0.003307 0.006391 0.012837 -0.026603 -0.014821 -0.000172 0.014993 1.760358 1.744535 0.448954 0.226120 1.934784 0.372478 1.601755 0.000086 39 H 25.402050 5.008538 14.236010 0.142221 1.104245 0.81106669E+01 0.78824098E+02 1.694872 1.615740 -0.882774 2.485510 0.999350 3.133916 8.351776 0.522139 1.207029 -0.729173 -0.014881 0.034620 0.022043 0.043657 -0.005046 -0.002880 0.008155 -0.019170 -0.014122 -0.009122 -0.007537 0.016659 1.722404 1.610320 -0.189952 -0.330120 1.808038 0.243806 1.748855 -0.000032 40 H 37.308042 21.045482 13.626100 0.127326 1.036951 0.74349477E+01 0.71241458E+02 1.662344 1.571411 -0.871798 2.477790 0.999208 3.260814 8.845321 0.513237 1.245469 -0.718009 -0.006992 -0.042176 0.007275 0.043366 -0.000712 -0.003202 0.002833 -0.030635 -0.021626 -0.013390 -0.005871 0.019261 1.748433 1.527163 0.274711 -0.202600 2.124487 -0.342792 1.593649 0.000650 41 H 38.592340 21.431218 11.760494 0.126555 1.075869 0.79736631E+01 0.77243151E+02 1.662046 1.598147 -0.828494 2.496973 0.999306 3.219464 8.594935 0.526377 1.201177 -0.729304 0.013115 -0.031649 -0.017373 0.038413 0.001050 -0.009654 0.001770 -0.028046 0.000404 -0.019060 0.004880 0.014180 1.669773 1.572755 -0.161383 -0.265200 1.780370 0.211898 1.656194 -0.000076 42 H 16.706226 22.188697 9.708327 0.130780 1.070957 0.78625212E+01 0.75815008E+02 1.649792 1.581224 -0.854594 2.487816 0.999241 3.186532 8.456479 0.532668 1.192494 -0.731444 0.000256 -0.040079 -0.001715 0.040116 0.002953 -0.011547 0.006227 -0.022264 0.001117 -0.019530 0.005428 0.014102 1.663397 1.416862 0.114478 -0.103582 2.081333 -0.143588 1.491996 -0.000012 43 H 6.212616 3.241760 7.936001 0.126702 1.075633 0.77399394E+01 0.73893976E+02 1.619048 1.539648 -0.836773 2.491951 0.999529 3.109699 8.051638 0.558597 1.148514 -0.742809 0.010947 -0.026957 -0.032085 0.043312 -0.003108 -0.005152 0.011474 -0.024377 -0.000530 -0.014085 -0.005904 0.019990 1.669930 1.509769 -0.077340 -0.360894 1.515107 0.204260 1.984914 0.000011 44 H 28.597218 6.825289 9.521767 0.138674 1.088317 0.79476510E+01 0.76820640E+02 1.674510 1.595327 -0.857866 2.492628 0.999541 3.131603 8.312997 0.527685 1.200859 -0.730375 0.001299 0.043436 -0.001052 0.043468 -0.002682 -0.000334 0.003425 -0.025366 -0.018738 -0.009841 -0.006764 0.016605 1.711629 1.461736 0.142460 -0.155366 2.166848 -0.179792 1.506304 -0.000017 45 H 29.662278 10.540731 3.802966 0.126704 1.066650 0.76817024E+01 0.73275660E+02 1.616540 1.539197 -0.845646 2.489562 0.999542 3.110903 8.078678 0.555190 1.156545 -0.740747 0.019957 0.026794 0.026730 0.042786 0.007415 0.008034 0.008554 -0.019536 -0.012197 -0.014153 -0.005182 0.019335 1.669939 1.649110 0.120483 0.427605 1.506494 0.168734 1.854213 0.000065 46 H 5.329885 6.973191 2.511393 0.139898 1.087720 0.80025701E+01 0.77559358E+02 1.680514 1.606324 -0.848891 2.497563 0.999521 3.143691 8.382598 0.522677 1.209116 -0.728424 -0.002312 -0.042100 0.002760 0.042254 0.004080 0.000607 0.001756 -0.025355 -0.020333 -0.009964 -0.006884 0.016848 1.714608 1.492621 -0.098704 0.151441 2.135403 -0.225286 1.515801 0.000054 47 H 28.404523 11.639974 2.166973 0.136401 1.048151 0.75900186E+01 0.72417155E+02 1.616229 1.546423 -0.861028 2.489506 0.999421 3.112953 8.170482 0.543329 1.181530 -0.734428 0.002087 0.042007 0.000192 0.042060 -0.001020 0.013668 0.004437 -0.023781 -0.012828 -0.021324 0.006012 0.015311 1.627506 1.399921 -0.091531 0.093958 2.040584 -0.132076 1.442014 0.000045 48 H 26.962144 12.403449 0.215262 0.128196 1.035974 0.75701375E+01 0.72117026E+02 1.601393 1.542863 -0.742629 2.538849 0.999822 3.094994 8.093978 0.545243 1.179186 -0.735436 0.016509 0.032325 0.016145 0.039726 0.002780 0.010853 0.001014 -0.025665 -0.002010 -0.019053 0.005134 0.013919 1.606029 1.528809 0.136097 0.253510 1.730574 0.195766 1.558702 0.000004 49 H 36.497992 15.459995 21.966316 0.141337 1.086729 0.79603815E+01 0.76953973E+02 1.669864 1.594763 -0.882692 2.482514 0.999340 3.131207 8.305268 0.528834 1.198091 -0.730991 -0.018980 -0.035560 -0.017676 0.044014 0.007771 0.002615 0.006841 -0.019593 -0.015686 -0.009909 -0.007570 0.017479 1.701570 1.701222 0.221804 0.335541 1.752963 0.179407 1.650523 -0.000009 50 H 37.160333 19.417266 22.317911 0.124957 0.979344 0.68719225E+01 0.65090665E+02 1.647529 1.545664 -0.852644 2.486299 0.999174 3.342747 9.258326 0.496001 1.303717 -0.704095 -0.002998 0.039913 -0.011314 0.041594 0.001380 0.007110 -0.000235 -0.020827 -0.026292 -0.014676 -0.000214 0.014889 1.753094 1.493130 -0.304570 0.208059 2.170425 -0.379144 1.595728 0.000086 51 H 31.441593 11.178954 9.682017 0.142965 1.101926 0.80911395E+01 0.78595879E+02 1.693430 1.614542 -0.884919 2.485191 0.999328 3.130566 8.343906 0.521910 1.208148 -0.728921 -0.037504 0.004411 -0.022046 0.043727 -0.005794 0.008227 -0.001566 0.018071 -0.013841 -0.008974 -0.007384 0.016358 1.720892 1.921119 0.009309 0.375386 1.494251 0.163797 1.747306 -0.000032 52 H 11.967138 9.522096 10.291927 0.127666 1.036178 0.74279175E+01 0.71150587E+02 1.660702 1.570015 -0.871576 2.478088 0.999186 3.259708 8.838151 0.513834 1.244435 -0.718225 0.032983 -0.027242 -0.007081 0.043361 -0.012771 0.003881 0.001419 0.016488 -0.021879 -0.013239 -0.005893 0.019132 1.746587 1.735397 -0.395209 -0.195142 1.912228 0.346193 1.592137 0.000651 53 H 12.275229 10.827195 12.157533 0.126602 1.075293 0.79687659E+01 0.77189242E+02 1.662070 1.598158 -0.833599 2.494902 0.999258 3.218490 8.593934 0.526091 1.201932 -0.729139 0.033940 -0.004492 0.017410 0.038409 -0.012559 0.006376 0.007465 0.012358 0.000986 -0.019041 0.005001 0.014040 1.669805 1.868262 -0.009215 0.316147 1.484916 0.123727 1.656237 -0.000076 54 H 12.215223 12.238221 14.209700 0.130244 1.073783 0.78861645E+01 0.76082739E+02 1.650654 1.581922 -0.845740 2.490235 0.999286 3.191562 8.465732 0.533519 1.189969 -0.731999 0.034939 -0.019886 0.001981 0.040250 -0.011200 0.011073 0.007095 0.006306 0.001585 -0.019689 0.005626 0.014063 1.664284 1.817301 -0.345499 -0.072654 1.683013 0.161606 1.492539 -0.000012 55 H 34.915995 13.663237 15.982026 0.126877 1.074562 0.77301515E+01 0.73771217E+02 1.617227 1.538064 -0.834834 2.492599 0.999559 3.108891 8.045820 0.559262 1.147604 -0.743016 0.028715 -0.003912 0.032314 0.043406 -0.009044 0.012481 -0.001233 0.017612 -0.001042 -0.014092 -0.005907 0.019999 1.667956 1.578961 0.036260 0.356595 1.442621 0.209964 1.982286 0.000011 56 H 31.465820 14.854417 14.396260 0.139127 1.086032 0.79256108E+01 0.76540644E+02 1.670556 1.591800 -0.854050 2.494068 0.999582 3.129096 8.297826 0.529019 1.198880 -0.730808 -0.036840 0.022857 0.000979 0.043366 -0.009601 0.003164 -0.001355 0.017642 -0.018565 -0.009944 -0.006707 0.016651 1.707463 1.862487 -0.375089 -0.077703 1.757009 0.223474 1.502894 -0.000017 57 H 28.780677 17.634497 20.115061 0.126418 1.066712 0.76813054E+01 0.73266070E+02 1.616163 1.538788 -0.839139 2.492313 0.999568 3.110926 8.076669 0.555500 1.155989 -0.740885 -0.013206 0.031015 -0.026694 0.042998 -0.011997 0.003269 -0.011103 -0.002863 -0.012022 -0.014038 -0.004989 0.019027 1.669562 1.437380 0.001436 -0.067532 1.717530 -0.454680 1.853778 0.000065 58 H 31.243109 14.764475 21.406634 0.139918 1.089285 0.80174344E+01 0.77752431E+02 1.683611 1.609017 -0.857138 2.494300 0.999451 3.144640 8.392339 0.521568 1.210924 -0.728030 0.035243 -0.022903 -0.002649 0.042114 -0.013068 0.001071 -0.001443 0.005667 -0.020065 -0.010089 -0.006755 0.016844 1.717876 2.064799 -0.229839 -0.271789 1.570509 -0.018510 1.518319 0.000054 59 H 27.199826 17.094868 21.751054 0.136332 1.045761 0.75663891E+01 0.72112855E+02 1.611156 1.541893 -0.851655 2.492753 0.999502 3.111034 8.152638 0.545420 1.178287 -0.735163 -0.035327 0.023038 0.000002 0.042175 -0.009839 -0.002766 -0.014249 0.013611 -0.013090 -0.021437 0.005880 0.015557 1.622316 1.952614 -0.230300 -0.160500 1.476422 -0.015289 1.437912 0.000045 60 H 25.817446 16.227465 23.702765 0.128300 1.037014 0.75824363E+01 0.72290504E+02 1.605602 1.546680 -0.742213 2.540373 0.999817 3.094972 8.106958 0.543013 1.183106 -0.734551 -0.019667 0.030402 -0.016135 0.039641 -0.012456 -0.004777 -0.010178 0.008181 -0.002105 -0.019350 0.005448 0.013902 1.610291 1.566309 -0.156168 0.043027 1.701857 -0.318868 1.562707 0.000004 61 H 16.399296 6.027843 1.951711 0.142155 1.080966 0.79093037E+01 0.76345601E+02 1.664909 1.590445 -0.880898 2.484232 0.999325 3.123139 8.280616 0.529091 1.199307 -0.730726 0.021244 -0.034042 0.017562 0.043802 -0.012323 0.004393 -0.005880 -0.003667 -0.015128 -0.010030 -0.007343 0.017373 1.696417 1.543749 -0.132372 -0.012543 1.899811 -0.378079 1.645692 -0.000009 62 H 13.303369 8.580084 1.600116 0.124096 0.982285 0.68963522E+01 0.65364086E+02 1.648870 1.546879 -0.851305 2.486132 0.999258 3.347342 9.266644 0.496663 1.301142 -0.704616 -0.036281 0.017536 0.011334 0.041860 -0.009694 -0.003839 -0.005987 0.008128 -0.026411 -0.014695 -0.000219 0.014914 1.754566 2.266890 -0.141074 -0.432925 1.399745 0.009345 1.597063 0.000086 63 H 17.038551 7.153729 9.682017 0.142145 1.106782 0.81359473E+01 0.79150183E+02 1.699520 1.619909 -0.888719 2.483101 0.999303 3.136696 8.369944 0.520544 1.209496 -0.728627 0.022482 0.030302 -0.021867 0.043609 0.010869 -0.005767 -0.006548 0.000964 -0.013552 -0.009093 -0.007610 0.016703 1.727259 1.598341 0.181303 -0.046132 1.829518 -0.409675 1.753917 -0.000031 64 H 13.801847 4.861309 10.291927 0.126089 1.041164 0.74695696E+01 0.71632110E+02 1.664046 1.572833 -0.866848 2.478696 0.999213 3.267419 8.857078 0.514272 1.241940 -0.718762 -0.040415 -0.015191 -0.007055 0.043749 0.013633 -0.000663 -0.004091 0.014195 -0.021841 -0.013413 -0.005873 0.019286 1.750357 2.216048 0.121567 0.399069 1.439780 -0.004019 1.595243 0.000652 65 H 14.778049 3.941942 12.157533 0.126999 1.076749 0.79853496E+01 0.77410342E+02 1.665677 1.601524 -0.834995 2.495157 0.999264 3.220164 8.609118 0.524562 1.204492 -0.728561 -0.020722 -0.027235 0.017267 0.038331 0.011622 0.003284 -0.009048 0.016018 0.000784 -0.018984 0.004841 0.014143 1.673455 1.592185 0.171059 -0.050912 1.768296 -0.336697 1.659884 -0.000076 66 H 27.569083 23.274612 14.209700 0.130099 1.077470 0.79215006E+01 0.76524127E+02 1.656001 1.586735 -0.855450 2.486221 0.999240 3.196138 8.488880 0.531965 1.191880 -0.731562 -0.034533 -0.019982 0.001687 0.039933 0.008532 0.000356 -0.013206 0.016377 0.000807 -0.019782 0.005317 0.014465 1.669758 2.023302 0.232213 0.177337 1.488947 -0.017950 1.497025 -0.000012 67 H 28.991846 22.888877 15.982026 0.127433 1.077737 0.77607526E+01 0.74159016E+02 1.622919 1.543130 -0.844344 2.489285 0.999516 3.111146 8.064876 0.557074 1.150622 -0.742303 -0.017594 -0.022911 0.031877 0.043019 0.012213 -0.007283 -0.010279 0.006974 -0.000492 -0.014279 -0.005789 0.020067 1.674035 1.449989 0.041114 0.003621 1.581777 -0.416341 1.990340 0.000011 68 H 20.209477 5.295007 14.396260 0.139850 1.089409 0.79598163E+01 0.76991498E+02 1.678116 1.598534 -0.868103 2.489059 0.999455 3.131476 8.323955 0.526011 1.203848 -0.729695 0.037722 0.020278 0.001168 0.042843 0.012522 -0.002629 -0.001990 0.008242 -0.018808 -0.010050 -0.006739 0.016789 1.715434 2.119212 0.234941 0.234281 1.517702 -0.044838 1.509389 -0.000017 69 H 23.959662 6.230359 20.115061 0.126696 1.065716 0.76723489E+01 0.73156706E+02 1.614790 1.537597 -0.839142 2.492427 0.999560 3.109896 8.071740 0.555894 1.155548 -0.740982 0.033421 -0.003873 -0.026918 0.043088 0.004871 -0.011231 0.002595 0.022392 -0.012269 -0.014017 -0.005121 0.019138 1.668085 1.644783 -0.121794 -0.359366 1.507478 0.285387 1.851994 0.000065 70 H 31.781983 25.519060 21.406634 0.139775 1.094858 0.80710009E+01 0.78427740E+02 1.692132 1.616622 -0.868648 2.489606 0.999353 3.150738 8.425894 0.519090 1.214286 -0.727290 -0.037601 -0.019030 -0.002493 0.042216 0.008869 -0.001680 -0.000295 0.019577 -0.020241 -0.009871 -0.006830 0.016702 1.726818 1.903518 0.331859 0.120930 1.751371 0.246877 1.525566 0.000054 71 H 24.282754 7.869228 21.751054 0.136631 1.044941 0.75607397E+01 0.72064681E+02 1.612601 1.543182 -0.859885 2.490145 0.999412 3.108593 8.153627 0.544060 1.181139 -0.734524 0.037582 0.019253 -0.000206 0.042227 0.010575 -0.010827 0.009526 0.009941 -0.013257 -0.021214 0.005955 0.015259 1.623814 1.796696 0.321837 0.067115 1.635633 0.146862 1.439114 0.000045 72 H 24.222749 9.500103 23.702765 0.130115 1.031288 0.75320540E+01 0.71700070E+02 1.600664 1.542349 -0.744565 2.540495 0.999810 3.086122 8.081072 0.543271 1.184358 -0.734260 0.035678 0.002037 -0.016002 0.039155 0.009533 -0.006477 0.008902 0.017144 -0.002301 -0.018892 0.005166 0.013726 1.605276 1.796716 0.019312 -0.295722 1.461042 0.121633 1.558069 0.000004 73 H 8.559665 2.770089 1.951711 0.142609 1.081724 0.79181692E+01 0.76478361E+02 1.668724 1.593797 -0.890659 2.481264 0.999271 3.121670 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0.74349437E+01 0.71241406E+02 1.662344 1.571411 -0.871797 2.477790 0.999208 3.260813 8.845316 0.513237 1.245469 -0.718009 0.006992 0.042176 -0.007275 0.043366 -0.000712 -0.003202 0.002833 -0.030635 -0.021626 -0.013390 -0.005871 0.019261 1.748433 1.527162 0.274711 -0.202600 2.124486 -0.342792 1.593649 0.000650 77 H 7.563835 5.217062 12.157533 0.126555 1.075868 0.79736573E+01 0.77243077E+02 1.662045 1.598147 -0.828494 2.496973 0.999306 3.219463 8.594930 0.526377 1.201177 -0.729305 -0.013115 0.031649 0.017373 0.038413 0.001050 -0.009654 0.001770 -0.028046 0.000404 -0.019060 0.004880 0.014180 1.669772 1.572754 -0.161382 -0.265200 1.780369 0.211898 1.656194 -0.000076 78 H 29.449949 4.459583 14.209700 0.130780 1.070958 0.78625255E+01 0.75815061E+02 1.649793 1.581225 -0.854594 2.487816 0.999241 3.186533 8.456483 0.532668 1.192495 -0.731444 -0.000256 0.040079 0.001715 0.040116 0.002953 -0.011547 0.006227 -0.022264 0.001117 -0.019530 0.005428 0.014102 1.663398 1.416863 0.114478 -0.103582 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0.48086931E+03 0.11231372E+05 7.996718 6.720380 0.386503 2.183732 0.997251 26.928019 69.557085 0.744575 0.352202 -1.145516 0.016021 -0.012613 0.000920 0.020411 -0.011264 -0.056059 -0.004898 -0.044391 -0.127804 -0.082429 0.034053 0.048376 9.856296 8.311580 -4.105614 2.472589 12.860607 -3.467734 8.396703 0.016881 342 O 30.251927 12.965061 0.631436 -0.517180 22.526957 0.38235271E+03 0.84196986E+04 6.165975 5.974663 0.869279 2.341390 0.999388 26.060869 65.029333 0.794474 0.350101 -1.149036 -0.011232 0.039542 0.025994 0.048635 -0.034433 -0.053808 0.034724 0.023566 0.047439 -0.045737 -0.040726 0.086463 6.074376 6.060942 -1.158794 -0.814178 6.319513 1.026111 5.842674 0.000519 343 O 20.624874 19.521194 23.035452 -0.490183 22.940964 0.35543652E+03 0.76905671E+04 6.272788 5.752461 0.723312 2.299389 0.999348 25.635160 63.545385 0.810836 0.349121 -1.149075 0.033026 0.040065 -0.015106 0.054075 0.035454 -0.035544 -0.027052 0.050572 -0.035998 -0.043315 -0.029259 0.072574 6.444484 8.177266 2.106458 -0.994222 6.024252 -1.174547 5.131935 0.000572 344 O 9.780492 6.563471 6.053174 -0.631202 50.578339 0.10495107E+04 0.29636058E+05 10.924334 10.039495 -0.136512 1.950484 0.996534 31.916390 89.086532 0.602288 0.360137 -1.145235 0.052707 -0.020121 0.091170 0.107214 0.002572 0.024948 -0.116701 -0.033189 0.390230 -0.112238 -0.077168 0.189406 13.348547 15.297285 -0.464001 -2.984146 10.723969 0.291412 14.024388 0.630170 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.233589 The total net atomic charge of the unit cell is 0.000002 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= 2116066 The rms potential error without charges in kcal/mol is= 6.07052 The rms potential error with partial charges in kcal/mol is= 1.08735 The RRMSE value at monopole order= 0.17912 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.09514 The RRMSE value at monopole order with cloud penetration is= 0.18040 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.23539 The RRMSE value at dipole order= 0.03878 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.22623 The RRMSE value at dipole order with cloud penetration= 0.03727 ****************************************************** 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.