381 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.314000 0.000000 0.000000 }, { -8.157000 14.128338 0.000000 }, { 0.000000 0.000000 25.510000 }] Zn 9.173607 4.122508 0.000000 0.727760 Zn 7.140393 4.122508 17.006752 0.727777 Zn 8.157000 5.883323 8.503248 0.727849 Zn -1.016607 10.005830 0.000000 0.727760 Zn 1.016607 10.005830 17.006752 0.727777 Zn 0.000000 8.245015 8.503248 0.727849 Cu 4.078500 7.064169 0.000000 0.242271 Cu -4.078500 7.064169 17.006752 0.242309 Cu 8.157000 0.000000 8.503248 0.242511 H 9.738642 1.490540 1.352030 0.087830 H 1.907107 13.373885 0.813769 0.136572 H 9.798188 0.226053 22.464106 0.144297 H 9.378103 2.414533 23.109509 0.095350 H 2.309247 11.784447 24.760006 0.301503 H 2.862291 10.151211 20.844221 0.105794 H 3.704094 8.037611 20.721773 0.116329 H 3.030325 9.970368 24.841638 0.094947 H 8.468597 8.530690 23.254916 0.108704 H 4.578524 4.949157 18.358782 0.087813 H 2.471571 5.789793 17.820521 0.136671 H 3.453674 5.529831 13.960858 0.144233 H 5.558995 4.799396 14.606261 0.095603 H 0.894007 6.236248 16.256758 0.301584 H -0.796939 6.573916 12.340973 0.105908 H -3.048271 6.901693 12.218525 0.116247 H -1.037570 6.518815 16.338390 0.095011 H 11.310496 2.528973 14.751668 0.108732 H 10.153834 7.688642 9.855278 0.087837 H -4.378678 9.092998 9.317017 0.136514 H 11.219138 8.372453 5.457354 0.144167 H 9.533902 6.914409 6.102757 0.095181 H -3.203254 10.235981 7.753254 0.301481 H -2.065352 11.531549 3.837469 0.105950 H -0.655823 13.317371 3.715021 0.116343 H -1.992755 11.767493 7.834886 0.094885 H 4.691906 3.068675 6.248164 0.108498 H -1.581642 12.637798 1.352030 0.087830 H 6.249893 0.754453 0.813769 0.136572 H -1.641188 13.902285 22.464106 0.144297 H -1.221103 11.713805 23.109509 0.095350 H 5.847753 2.343891 24.760006 0.301503 H 5.294709 3.977127 20.844221 0.105794 H 4.452906 6.090727 20.721773 0.116329 H 5.126674 4.157970 24.841638 0.094947 H -0.311597 5.597648 23.254916 0.108704 H 3.578476 9.179181 18.358782 0.087813 H 5.685429 8.338545 17.820521 0.136671 H 4.703326 8.598507 13.960858 0.144233 H 2.598004 9.328942 14.606261 0.095603 H 7.262993 7.892090 16.256758 0.301584 H 8.953939 7.554422 12.340973 0.105908 H 11.205271 7.226645 12.218525 0.116247 H 9.194570 7.609523 16.338390 0.095011 H -3.153496 11.599365 14.751668 0.108732 H -1.996834 6.439696 9.855278 0.087837 H 12.535678 5.035340 9.317017 0.136514 H -3.062138 5.755885 5.457354 0.144167 H -1.376902 7.213929 6.102757 0.095181 H 11.360254 3.892357 7.753254 0.301481 H 10.222352 2.596789 3.837469 0.105950 H 8.812823 0.810967 3.715021 0.116343 H 10.149755 2.360845 7.834886 0.094885 H 3.465094 11.059663 6.248164 0.108498 H 1.581642 12.637798 15.654722 0.087850 H 10.064107 0.754453 16.192983 0.136519 H 1.641188 13.902285 20.052646 0.144244 H 1.221103 11.713805 19.407243 0.095229 H 10.466247 2.343891 17.756746 0.301456 H 11.019291 3.977127 21.672531 0.105946 H 11.861094 6.090727 21.794979 0.116317 H 11.187325 4.157970 17.675114 0.094862 H 0.311597 5.597648 19.261836 0.108447 H -3.578476 9.179181 24.157970 0.087957 H 10.628571 8.338545 24.696231 0.136650 H -4.703326 8.598507 3.045894 0.144337 H -2.598005 9.328942 2.400491 0.095467 H 9.051007 7.892090 0.749994 0.301584 H 7.360061 7.554422 4.665779 0.105888 H 5.108729 7.226645 4.788227 0.116398 H 7.119430 7.609523 0.668362 0.094986 H 3.153496 11.599365 2.255084 0.108750 H 1.996834 6.439696 7.151218 0.087671 H 3.778322 5.035340 7.689479 0.136588 H 3.062138 5.755885 11.549142 0.144115 H 1.376902 7.213929 10.903739 0.095435 H 4.953746 3.892357 9.253242 0.301526 H 6.091648 2.596789 13.169027 0.105811 H 7.501177 0.810967 13.291475 0.116199 H 6.164245 2.360845 9.171610 0.094986 H -3.465094 11.059663 10.758332 0.108736 H 6.575358 1.490540 15.654722 0.087850 H -1.907107 13.373885 16.192983 0.136519 H 6.515812 0.226053 20.052646 0.144244 H 6.935897 2.414533 19.407243 0.095229 H -2.309247 11.784447 17.756746 0.301456 H -2.862291 10.151211 21.672531 0.105946 H -3.704094 8.037611 21.794979 0.116317 H -3.030325 9.970368 17.675114 0.094862 H 7.845403 8.530690 19.261836 0.108447 H 11.735476 4.949157 24.157970 0.087957 H -2.471571 5.789793 24.696231 0.136650 H 12.860326 5.529831 3.045894 0.144337 H 10.755004 4.799396 2.400491 0.095467 H -0.894007 6.236248 0.749994 0.301584 H 0.796939 6.573916 4.665779 0.105888 H 3.048271 6.901693 4.788227 0.116398 H 1.037570 6.518815 0.668362 0.094986 H 5.003504 2.528973 2.255084 0.108750 H 6.160166 7.688642 7.151218 0.087672 H 4.378678 9.092998 7.689479 0.136588 H 5.094862 8.372453 11.549142 0.144115 H 6.780098 6.914409 10.903739 0.095435 H 3.203254 10.235981 9.253242 0.301526 H 2.065352 11.531549 13.169027 0.105811 H 0.655823 13.317371 13.291475 0.116199 H 1.992755 11.767493 9.171610 0.094986 H 11.622094 3.068675 10.758332 0.108736 H 8.157000 5.052294 21.258248 0.119760 H 8.157000 9.663783 21.258248 0.098532 H 8.453915 4.538022 12.755000 0.119776 H 12.447582 2.232277 12.755000 0.098485 H 7.860085 4.538022 4.251752 0.119711 H 3.866418 2.232277 4.251752 0.098527 H 0.000000 9.076044 21.258248 0.119760 H 0.000000 4.464555 21.258248 0.098532 H -0.296915 9.590316 12.755000 0.119776 H -4.290582 11.896061 12.755000 0.098485 H 0.296915 9.590316 4.251752 0.119711 H 4.290582 11.896061 4.251752 0.098526 C 9.734564 1.231991 0.436221 0.086818 C 1.816564 14.019550 0.122448 -0.257680 C 1.918526 13.653626 24.346744 0.323557 C 9.804714 0.463409 23.382466 -0.222369 C 9.542059 1.760391 23.780422 0.098637 C 2.416103 11.751952 22.859511 0.514003 C 2.890025 10.334879 22.854409 -0.088893 C 3.077636 9.690627 21.645235 -0.067584 C 3.549111 8.444508 21.566154 -0.172536 C 3.809319 7.745155 22.756451 0.154919 C 3.169810 9.579013 23.989604 0.041932 C 8.559956 5.939553 23.749810 0.590182 C 8.356846 6.686942 22.438596 -0.031017 C 8.347058 8.048914 22.446249 -0.115763 C 4.356654 5.081963 17.442973 0.087677 C 3.076005 5.545373 17.129200 -0.257742 C 2.708124 5.640033 15.843496 0.323664 C 3.655967 5.405502 14.879218 -0.221895 C 4.910514 4.984478 15.277174 0.098257 C 0.812437 6.159955 14.356263 0.515264 C -0.651744 6.458063 14.351161 -0.089085 C -1.303489 6.617714 13.141987 -0.067366 C -2.618397 6.832464 13.062906 -0.172086 C -3.354158 6.956794 14.253202 0.155110 C -1.446236 6.593695 15.486356 0.042211 C 9.020826 3.745422 15.246562 0.590206 C 9.769639 3.547626 13.935348 -0.030752 C 10.954035 2.875117 13.943001 -0.115813 C 10.379782 7.814384 8.939469 0.086898 C -4.892569 8.691754 8.625696 -0.257650 C -4.626650 8.963018 7.339992 0.323354 C 11.010319 8.259426 6.375714 -0.222285 C 10.018427 7.383469 6.773670 0.098718 C -3.228541 10.344769 5.852759 0.514140 C -2.238281 11.463733 5.847657 -0.088596 C -1.774148 11.948335 4.638483 -0.067801 C -0.930714 12.979704 4.559402 -0.172522 C -0.455161 13.554727 5.749699 0.155074 C -1.723574 12.083967 6.982852 0.041878 C 6.890218 4.443362 6.743058 0.589960 C 6.344515 3.893770 5.431844 -0.030639 C 5.169907 3.204307 5.439497 -0.115664 C -1.577564 12.896347 0.436221 0.086818 C 6.340436 0.108788 0.122448 -0.257680 C 6.238474 0.474712 24.346744 0.323557 C -1.647714 13.664929 23.382466 -0.222369 C -1.385059 12.367947 23.780422 0.098637 C 5.740897 2.376386 22.859511 0.514003 C 5.266975 3.793459 22.854409 -0.088893 C 5.079364 4.437711 21.645235 -0.067584 C 4.607889 5.683830 21.566154 -0.172536 C 4.347681 6.383183 22.756451 0.154918 C 4.987190 4.549325 23.989604 0.041932 C -0.402956 8.188785 23.749810 0.590182 C -0.199846 7.441396 22.438596 -0.031017 C -0.190058 6.079424 22.446249 -0.115763 C 3.800346 9.046375 17.442973 0.087677 C 5.080995 8.582965 17.129200 -0.257742 C 5.448876 8.488305 15.843496 0.323664 C 4.501033 8.722836 14.879218 -0.221895 C 3.246486 9.143860 15.277174 0.098257 C 7.344563 7.968383 14.356263 0.515264 C 8.808744 7.670275 14.351161 -0.089085 C 9.460489 7.510624 13.141987 -0.067366 C 10.775397 7.295874 13.062906 -0.172086 C 11.511158 7.171544 14.253202 0.155109 C 9.603236 7.534643 15.486356 0.042211 C -0.863826 10.382916 15.246562 0.590206 C -1.612639 10.580712 13.935348 -0.030752 C -2.797035 11.253221 13.943001 -0.115813 C -2.222783 6.313954 8.939469 0.086898 C 13.049569 5.436584 8.625696 -0.257650 C 12.783650 5.165320 7.339992 0.323354 C -2.853319 5.868912 6.375714 -0.222285 C -1.861427 6.744869 6.773670 0.098718 C 11.385541 3.783569 5.852759 0.514140 C 10.395281 2.664605 5.847657 -0.088596 C 9.931147 2.180003 4.638483 -0.067801 C 9.087714 1.148634 4.559402 -0.172521 C 8.612161 0.573611 5.749699 0.155073 C 9.880574 2.044371 6.982852 0.041878 C 1.266782 9.684976 6.743058 0.589960 C 1.812485 10.234568 5.431844 -0.030639 C 2.987093 10.924031 5.439497 -0.115664 C 1.577564 12.896347 16.570531 0.086876 C 9.973564 0.108788 16.884304 -0.257653 C 10.075526 0.474712 18.170008 0.323360 C 1.647714 13.664929 19.134286 -0.222198 C 1.385059 12.367947 18.736330 0.098770 C 10.573103 2.376386 19.657241 0.514107 C 11.047025 3.793459 19.662343 -0.088625 C 11.234636 4.437711 20.871517 -0.067823 C 11.706111 5.683830 20.950598 -0.172623 C 11.966319 6.383183 19.760301 0.155030 C 11.326810 4.549325 18.527148 0.041811 C 0.402956 8.188785 18.766942 0.590015 C 0.199847 7.441396 20.078156 -0.030662 C 0.190058 6.079424 20.070503 -0.115687 C -3.800346 9.046375 25.073779 0.087450 C 11.233005 8.582965 25.387552 -0.257702 C 10.865124 8.488305 1.163256 0.323799 C -4.501033 8.722836 2.127534 -0.222199 C -3.246486 9.143860 1.729578 0.098493 C 8.969437 7.968383 2.650489 0.514481 C 7.505256 7.670275 2.655591 -0.088876 C 6.853511 7.510624 3.864765 -0.067381 C 5.538603 7.295874 3.943846 -0.172314 C 4.802842 7.171544 2.753549 0.155115 C 6.710764 7.534643 1.520396 0.042121 C 0.863826 10.382916 1.760190 0.590125 C 1.612639 10.580712 3.071404 -0.031026 C 2.797035 11.253221 3.063751 -0.115759 C 2.222782 6.313954 8.067027 0.087067 C 3.264431 5.436584 8.380800 -0.257718 C 3.530350 5.165320 9.666504 0.323417 C 2.853319 5.868912 10.630782 -0.222155 C 1.861427 6.744869 10.232826 0.098346 C 4.928459 3.783569 11.153737 0.514820 C 5.918719 2.664605 11.158839 -0.089092 C 6.382852 2.180003 12.368013 -0.067557 C 7.226286 1.148634 12.447094 -0.172217 C 7.701839 0.573611 11.256798 0.154950 C 6.433426 2.044371 10.023644 0.042080 C -1.266782 9.684976 10.263438 0.590211 C -1.812485 10.234568 11.574652 -0.030722 C -2.987093 10.924031 11.566999 -0.115796 C 6.579436 1.231991 16.570531 0.086876 C -1.816564 14.019550 16.884304 -0.257652 C -1.918526 13.653626 18.170008 0.323360 C 6.509286 0.463409 19.134286 -0.222198 C 6.771941 1.760391 18.736330 0.098770 C -2.416103 11.751952 19.657241 0.514107 C -2.890025 10.334879 19.662343 -0.088625 C -3.077636 9.690627 20.871517 -0.067823 C -3.549111 8.444508 20.950598 -0.172623 C -3.809319 7.745155 19.760301 0.155031 C -3.169810 9.579013 18.527148 0.041811 C 7.754044 5.939553 18.766942 0.590015 C 7.957153 6.686942 20.078156 -0.030662 C 7.966942 8.048914 20.070503 -0.115687 C 11.957346 5.081963 25.073779 0.087450 C -3.076005 5.545373 25.387552 -0.257702 C -2.708124 5.640033 1.163256 0.323799 C 12.658033 5.405502 2.127534 -0.222199 C 11.403486 4.984478 1.729578 0.098494 C -0.812437 6.159955 2.650489 0.514481 C 0.651744 6.458063 2.655591 -0.088876 C 1.303489 6.617714 3.864765 -0.067381 C 2.618397 6.832464 3.943846 -0.172314 C 3.354158 6.956794 2.753549 0.155114 C 1.446236 6.593695 1.520396 0.042121 C 7.293174 3.745422 1.760190 0.590125 C 6.544361 3.547626 3.071404 -0.031026 C 5.359965 2.875117 3.063751 -0.115759 C 5.934217 7.814384 8.067027 0.087066 C 4.892569 8.691754 8.380800 -0.257718 C 4.626650 8.963018 9.666504 0.323417 C 5.303681 8.259426 10.630782 -0.222155 C 6.295573 7.383469 10.232826 0.098346 C 3.228541 10.344769 11.153737 0.514820 C 2.238281 11.463733 11.158839 -0.089092 C 1.774147 11.948335 12.368013 -0.067557 C 0.930714 12.979704 12.447094 -0.172217 C 0.455161 13.554727 11.256798 0.154950 C 1.723574 12.083967 10.023644 0.042080 C 9.423782 4.443362 10.263438 0.590211 C 9.969485 3.893770 11.574652 -0.030722 C 11.144093 3.204307 11.566999 -0.115795 C 8.157000 6.001718 21.258248 -0.126927 C 8.157000 8.711533 21.258248 -0.080118 C 9.276140 4.063310 12.755000 -0.127574 C 11.622909 2.708402 12.755000 -0.080162 C 7.037860 4.063310 4.251752 -0.127060 C 4.691091 2.708402 4.251752 -0.080164 C 0.000000 8.126620 21.258248 -0.126927 C -0.000000 5.416805 21.258248 -0.080118 C -1.119140 10.065028 12.755000 -0.127574 C -3.465909 11.419936 12.755000 -0.080162 C 1.119140 10.065028 4.251752 -0.127061 C 3.465909 11.419936 4.251752 -0.080164 N 9.506983 2.137618 25.049800 -0.232243 N 2.227677 12.318498 24.065114 -0.427988 N 3.632312 8.311701 23.925574 -0.229055 N 5.254739 4.826240 16.546551 -0.232080 N 1.397294 6.039864 15.561865 -0.428012 N -2.775011 6.826813 15.422326 -0.228913 N 9.709277 7.164480 8.043048 -0.232230 N -3.624971 9.898314 7.058362 -0.427866 N -0.857301 13.118162 6.918822 -0.229087 N -1.349983 11.990720 25.049800 -0.232243 N 5.929323 1.809840 24.065114 -0.427988 N 4.524688 5.816637 23.925574 -0.229055 N 2.902261 9.302098 16.546551 -0.232080 N 6.759706 8.088474 15.561865 -0.428012 N 10.932011 7.301525 15.422326 -0.228913 N -1.552277 6.963858 8.043048 -0.232230 N 11.781971 4.230024 7.058362 -0.427866 N 9.014301 1.010176 6.918822 -0.229086 N 1.349983 11.990720 17.466952 -0.232297 N 10.384677 1.809840 18.451638 -0.427900 N 11.789312 5.816637 18.591178 -0.229146 N -2.902261 9.302098 0.460200 -0.232014 N 9.554294 8.088474 1.444886 -0.427851 N 5.381989 7.301525 1.584426 -0.228919 N 1.552277 6.963858 8.963449 -0.232245 N 4.532029 4.230024 9.948135 -0.428118 N 7.299699 1.010176 10.087674 -0.229004 N 6.807017 2.137618 17.466952 -0.232297 N -2.227677 12.318498 18.451638 -0.427900 N -3.632312 8.311701 18.591178 -0.229146 N 11.059261 4.826240 0.460200 -0.232014 N -1.397294 6.039864 1.444886 -0.427851 N 2.775011 6.826813 1.584426 -0.228919 N 6.604723 7.164480 8.963449 -0.232245 N 3.624971 9.898314 9.948135 -0.428118 N 0.857301 13.118162 10.087674 -0.229004 O 2.366346 12.338278 21.841662 -0.464407 O 8.779379 4.728755 23.671494 -0.535080 O 8.621949 6.586631 24.782965 -0.588185 O 1.345089 5.909884 13.338414 -0.464293 O 7.862532 4.160796 15.168246 -0.535210 O 9.550216 3.368196 16.279717 -0.587994 O -3.711435 10.008515 4.834910 -0.464662 O 7.829089 5.238788 6.664743 -0.535192 O 6.298835 4.173511 7.776213 -0.587999 O 5.790654 1.790060 21.841662 -0.464407 O -0.622379 9.399583 23.671494 -0.535080 O -0.464949 7.541707 24.782965 -0.588185 O 6.811911 8.218454 13.338414 -0.464293 O 0.294468 9.967542 15.168246 -0.535210 O -1.393216 10.760142 16.279717 -0.587994 O 11.868435 4.119823 4.834910 -0.464662 O 0.327911 8.889550 6.664743 -0.535192 O 1.858165 9.954827 7.776213 -0.587999 O 10.523346 1.790060 20.675090 -0.464521 O 0.622379 9.399583 18.845257 -0.535084 O 0.464949 7.541707 17.733787 -0.588186 O 9.502089 8.218454 3.668338 -0.463866 O -0.294468 9.967542 1.838506 -0.535196 O 1.393216 10.760142 0.727035 -0.587961 O 4.445565 4.119823 12.171586 -0.464991 O -0.327911 8.889550 10.341754 -0.535199 O -1.858165 9.954827 9.230283 -0.588038 O -2.366346 12.338278 20.675090 -0.464521 O 7.534621 4.728755 18.845257 -0.535085 O 7.692051 6.586631 17.733787 -0.588186 O -1.345089 5.909884 3.668338 -0.463866 O 8.451468 4.160796 1.838506 -0.535196 O 6.763784 3.368196 0.727035 -0.587961 O 3.711435 10.008515 12.171586 -0.464991 O 8.484911 5.238788 10.341754 -0.535199 O 10.015165 4.173511 9.230283 -0.588038 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 9.173607 4.122508 0.000000 0.727760 100.144629 0.22252308E+04 0.73872671E+05 17.593329 15.377566 0.404959 1.960087 0.997575 49.524160 137.648183 0.462984 0.398503 -1.146108 -0.081005 0.046690 0.000013 0.093497 -0.024514 -0.013101 -0.022909 0.028492 0.215695 -0.069236 -0.007597 0.076833 20.679584 19.596984 2.957166 -1.361181 23.015730 -2.358601 19.426037 0.000167 2 Zn 7.140393 4.122508 17.006752 0.727777 100.147748 0.22253088E+04 0.73876062E+05 17.593851 15.377957 0.404710 1.960015 0.997576 49.525109 137.652509 0.462972 0.398509 -1.146101 0.080995 0.046679 -0.000003 0.093483 0.024552 -0.013189 0.022925 0.028475 0.215563 -0.069266 -0.007546 0.076811 20.680239 19.598034 -2.957458 -1.360837 23.016517 2.358151 19.426166 0.000156 3 Zn 8.157000 5.883323 8.503248 0.727849 100.144979 0.22251477E+04 0.73869784E+05 17.594097 15.377821 0.404593 1.960002 0.997574 49.524032 137.651139 0.462952 0.398531 -1.146079 0.000002 -0.093553 -0.000010 0.093553 0.000029 0.026448 -0.000073 -0.056674 0.215582 -0.069225 -0.007593 0.076819 20.681296 24.726457 -0.000262 2.722764 17.892371 0.000056 19.425062 0.000106 4 Zn -1.016607 10.005830 0.000000 0.727760 100.144632 0.22252309E+04 0.73872675E+05 17.593329 15.377566 0.404959 1.960087 0.997575 49.524161 137.648187 0.462984 0.398503 -1.146108 0.081005 -0.046690 0.000013 0.093497 -0.024514 0.013101 0.022909 0.028492 0.215695 -0.069236 -0.007597 0.076833 20.679584 19.596985 2.957165 1.361181 23.015732 2.358601 19.426036 0.000167 5 Zn 1.016607 10.005830 17.006752 0.727777 100.147748 0.22253088E+04 0.73876062E+05 17.593851 15.377957 0.404710 1.960015 0.997576 49.525109 137.652508 0.462972 0.398509 -1.146101 -0.080995 -0.046679 -0.000003 0.093483 0.024552 0.013189 -0.022925 0.028475 0.215563 -0.069266 -0.007546 0.076811 20.680238 19.598034 -2.957458 1.360837 23.016515 -2.358151 19.426166 0.000156 6 Zn 0.000000 8.245015 8.503248 0.727849 100.144982 0.22251477E+04 0.73869786E+05 17.594098 15.377822 0.404593 1.960003 0.997574 49.524033 137.651143 0.462952 0.398531 -1.146079 -0.000002 0.093553 -0.000010 0.093553 0.000029 -0.026448 0.000073 -0.056674 0.215582 -0.069225 -0.007593 0.076819 20.681297 24.726457 -0.000261 -2.722764 17.892371 -0.000055 19.425062 0.000106 7 Cu 4.078500 7.064169 0.000000 0.242271 100.905385 0.19178587E+04 0.61290152E+05 18.572567 15.104662 1.261407 2.166887 0.998566 54.559678 148.343143 0.429631 0.446105 -1.115242 -0.000000 0.000000 -0.000026 0.000026 -0.016208 0.000000 0.000000 0.018726 -0.084444 -0.028148 -0.004644 0.032792 21.830460 17.206508 -3.511381 0.000000 13.153464 0.000000 35.131406 0.014802 8 Cu -4.078500 7.064169 17.006752 0.242309 100.906539 0.19178609E+04 0.61290408E+05 18.573107 15.104886 1.261186 2.166832 0.998570 54.558828 148.342382 0.429617 0.446117 -1.115231 -0.000000 -0.000000 0.000117 0.000117 0.016234 0.000000 0.000000 0.018629 -0.084336 -0.028112 -0.004660 0.032772 21.831461 17.206832 3.511407 0.000000 13.153763 0.000000 35.133788 0.014046 9 Cu 8.157000 0.000000 8.503248 0.242511 100.888970 0.19174371E+04 0.61273212E+05 18.570839 15.103092 1.261196 2.166879 0.998569 54.553726 148.321993 0.429650 0.446110 -1.115241 -0.000000 -0.000000 -0.000089 0.000089 0.000055 -0.000000 0.000000 -0.037284 -0.084388 -0.028129 -0.004577 0.032707 21.828671 11.125026 -0.000027 0.000000 19.232464 0.000000 35.128521 0.012287 10 H 9.738642 1.490540 1.352030 0.087830 1.139570 0.79896899E+01 0.78486473E+02 1.811182 1.655372 -0.860820 2.458557 0.998223 3.588046 10.079529 0.484784 1.286153 -0.707364 0.001763 0.013459 0.045632 0.047608 -0.002841 0.003032 0.000517 -0.019405 0.045330 -0.017951 0.002554 0.015396 1.911224 1.351663 -0.010635 -0.022043 1.693744 0.394506 2.688265 0.000054 11 H 1.907107 13.373885 0.813769 0.136572 1.051230 0.74873152E+01 0.72752466E+02 1.742734 1.624868 -1.120932 2.352920 0.996781 3.561692 10.125229 0.476698 1.322335 -0.698752 0.000132 -0.024146 0.022129 0.032753 -0.004621 -0.002347 -0.000308 -0.016017 0.034358 -0.015179 0.003508 0.011671 1.812578 1.317618 -0.089884 0.055247 2.092217 -0.486202 2.027898 0.000038 12 H 9.798188 0.226053 22.464106 0.144297 1.012273 0.71276676E+01 0.68686367E+02 1.714636 1.595559 -1.344491 2.245220 0.995589 3.667832 10.521133 0.474541 1.339397 -0.693721 -0.001221 -0.006141 -0.035469 0.036018 -0.001846 0.008990 -0.000418 -0.000463 0.032847 -0.010115 -0.004823 0.014938 1.784580 1.301234 -0.052321 -0.051461 1.716916 0.185675 2.335589 0.000008 13 H 9.378103 2.414533 23.109509 0.095350 1.174051 0.82578939E+01 0.82419577E+02 1.889282 1.713170 -1.237863 2.281368 0.995206 3.830682 11.120462 0.460450 1.332794 -0.695767 -0.010363 0.031005 -0.036651 0.049112 -0.002491 0.008264 -0.004865 -0.014573 0.029655 -0.015018 0.000066 0.014952 2.021545 1.462300 -0.125334 0.056238 2.451915 -0.615016 2.150419 0.000044 14 H 2.309247 11.784447 24.760006 0.301503 0.637985 0.39859135E+01 0.33680295E+02 1.341466 1.253540 -1.443815 2.284863 0.997051 2.891580 8.127312 0.490318 1.478360 -0.667478 0.003170 -0.015734 0.021443 0.026784 -0.005881 0.004376 0.004023 -0.017456 0.007472 -0.013589 0.003295 0.010295 1.412824 1.081355 -0.110788 -0.055389 1.632618 -0.229897 1.524499 -0.000035 15 H 2.862291 10.151211 20.844221 0.105794 1.234978 0.90652091E+01 0.92110291E+02 1.917140 1.768617 -1.206498 2.296442 0.995022 3.778711 10.873593 0.465859 1.293960 -0.704745 -0.010993 0.014990 -0.031813 0.036846 -0.004653 0.000473 -0.003747 -0.000418 0.045820 -0.012483 -0.003456 0.015939 2.013424 1.571897 -0.266883 0.245315 2.009847 -0.426759 2.458529 0.000194 16 H 3.704094 8.037611 20.721773 0.116329 1.004669 0.71400632E+01 0.68646170E+02 1.702761 1.596096 -0.986897 2.410104 0.997544 3.557324 10.100909 0.476151 1.337973 -0.695821 0.005033 -0.011024 -0.031704 0.033941 -0.007146 -0.002017 0.002522 -0.013961 0.036013 -0.016020 0.002929 0.013091 1.771083 1.438339 -0.227678 -0.148054 1.697130 0.308363 2.177780 0.000091 17 H 3.030325 9.970368 24.841638 0.094947 1.355546 0.98869600E+01 0.10266697E+03 2.033385 1.841655 -1.431095 2.188959 0.992222 3.932329 11.440674 0.458514 1.286427 -0.705748 -0.008437 0.015787 0.039754 0.043598 -0.001672 0.005089 0.002568 -0.016002 0.014979 -0.012330 0.004169 0.008161 2.154088 1.685836 -0.357946 -0.336313 2.138051 0.513178 2.638376 -0.000084 18 H 8.468597 8.530690 23.254916 0.108704 1.241564 0.91582332E+01 0.91634368E+02 1.808075 1.693885 -1.018731 2.382826 0.998272 3.415080 9.196780 0.521041 1.174863 -0.735034 0.001028 0.022681 0.031442 0.038783 -0.000069 0.002426 0.010414 -0.025941 0.010894 -0.015195 -0.003324 0.018519 1.852686 1.508498 0.070161 0.206826 1.672046 0.357627 2.377514 0.000024 19 H 4.578524 4.949157 18.358782 0.087813 1.138759 0.79818021E+01 0.78382222E+02 1.809697 1.654084 -0.858792 2.459493 0.998253 3.585358 10.067151 0.485226 1.285420 -0.707531 0.010829 -0.008227 0.045723 0.047702 -0.006995 -0.001044 -0.002867 0.014414 0.045146 -0.017850 0.002518 0.015332 1.909590 1.616028 -0.142597 0.352265 1.426887 -0.177972 2.685853 0.000048 20 H 2.471571 5.789793 17.820521 0.136671 1.050221 0.74782047E+01 0.72640645E+02 1.741605 1.623880 -1.118502 2.354126 0.996818 3.559168 10.115894 0.476850 1.322336 -0.698763 -0.020923 0.012009 0.022099 0.032717 -0.004561 0.000937 0.002260 0.016107 0.034347 -0.015200 0.003517 0.011683 1.811354 1.974966 -0.290150 -0.448302 1.432572 0.195077 2.026525 0.000040 21 H 3.453674 5.529831 13.960858 0.144233 1.012814 0.71325816E+01 0.68749317E+02 1.715599 1.596374 -1.347565 2.243938 0.995547 3.669646 10.529408 0.474275 1.339843 -0.693625 -0.004724 0.004111 -0.035559 0.036106 0.000789 -0.004857 -0.007550 0.003353 0.032620 -0.010023 -0.004855 0.014878 1.785627 1.659206 -0.153967 0.186742 1.360480 -0.048340 2.337195 -0.000020 22 H 5.558995 4.799396 14.606261 0.095603 1.173297 0.82522178E+01 0.82354653E+02 1.889055 1.713029 -1.239567 2.280892 0.995180 3.830043 11.120644 0.460255 1.333491 -0.695626 0.032021 -0.006567 -0.036617 0.049084 -0.004962 -0.008342 -0.004737 0.011601 0.029479 -0.014928 0.000008 0.014920 2.021255 2.312711 -0.365758 -0.560521 1.600999 0.258690 2.150056 0.000003 23 H 0.894007 6.236248 16.256758 0.301584 0.637507 0.39822729E+01 0.33642684E+02 1.340989 1.253128 -1.442617 2.285526 0.997062 2.890372 8.123751 0.490293 1.478737 -0.667419 -0.015187 0.005154 0.021435 0.026771 -0.004609 0.001265 -0.005814 0.018877 0.007349 -0.013567 0.003296 0.010271 1.412289 1.590071 -0.183193 -0.171343 1.122869 0.162834 1.523928 -0.000035 24 H -0.796939 6.573916 12.340973 0.105908 1.233697 0.90536389E+01 0.91963234E+02 1.915904 1.767571 -1.205915 2.296880 0.995023 3.776248 10.864715 0.465965 1.294082 -0.704730 0.018430 0.002012 -0.031864 0.036865 0.002136 -0.003484 0.001476 0.008249 0.045727 -0.012457 -0.003455 0.015912 2.012051 2.129960 -0.056140 -0.491784 1.449451 0.000958 2.456744 0.000113 25 H -3.048271 6.901693 12.218525 0.116247 1.005157 0.71445584E+01 0.68705143E+02 1.703801 1.596970 -0.990130 2.408697 0.997505 3.559104 10.109499 0.475820 1.338595 -0.695690 -0.012069 0.001164 -0.031780 0.034015 -0.002449 0.003138 0.000533 0.019287 0.035801 -0.015947 0.002953 0.012994 1.772218 1.830714 0.001777 0.341501 1.306480 -0.025997 2.179459 0.000061 26 H -1.037570 6.518815 16.338390 0.095011 1.354679 0.98790461E+01 0.10255974E+03 2.032178 1.840666 -1.430481 2.189254 0.992221 3.930521 11.432375 0.458752 1.286075 -0.705827 0.017862 -0.000574 0.039781 0.043611 -0.006104 -0.000313 -0.005680 0.010861 0.015045 -0.012326 0.004155 0.008171 2.152732 2.333362 -0.016826 0.612011 1.488173 0.034621 2.636660 -0.000067 27 H 11.310496 2.528973 14.751668 0.108732 1.241361 0.91566397E+01 0.91617033E+02 1.808150 1.693957 -1.019027 2.382814 0.998270 3.414702 9.196543 0.520914 1.175168 -0.734966 0.019130 -0.012264 0.031473 0.038819 -0.011206 0.007808 -0.007302 0.013063 0.010886 -0.015190 -0.003329 0.018520 1.852770 1.570464 -0.105893 0.206277 1.610218 -0.357946 2.377626 0.000007 28 H 10.153834 7.688642 9.855278 0.087837 1.139661 0.79905481E+01 0.78496753E+02 1.811257 1.655446 -0.861074 2.458448 0.998224 3.588064 10.079590 0.484782 1.286129 -0.707369 -0.012522 -0.005177 0.045613 0.047583 0.009819 -0.001997 0.002346 0.004767 0.045299 -0.017941 0.002553 0.015388 1.911293 1.599099 0.153457 -0.330651 1.446453 -0.216352 2.688326 0.000019 29 H -4.378678 9.092998 9.317017 0.136514 1.051164 0.74866006E+01 0.72741614E+02 1.742441 1.624622 -1.119749 2.353352 0.996786 3.561429 10.123222 0.476822 1.322061 -0.698809 0.020910 0.012222 0.022155 0.032825 0.009213 0.001421 -0.001870 -0.000001 0.034371 -0.015145 0.003473 0.011673 1.812256 1.820415 0.380239 0.393313 1.588855 0.290859 2.027500 0.000012 30 H 11.219138 8.372453 5.457354 0.144167 1.012864 0.71328344E+01 0.68748621E+02 1.715268 1.596104 -1.344902 2.244965 0.995581 3.669193 10.525996 0.474474 1.339342 -0.693728 0.005942 0.002063 -0.035466 0.036019 0.001118 -0.004112 0.007988 -0.002923 0.032851 -0.010095 -0.004833 0.014927 1.785256 1.568244 0.206289 -0.135190 1.450951 -0.137506 2.336572 -0.000006 31 H 9.533902 6.914409 6.102757 0.095181 1.174624 0.82627782E+01 0.82479468E+02 1.889763 1.713576 -1.236917 2.281671 0.995220 3.831771 11.123913 0.460441 1.332637 -0.695796 -0.021692 -0.024509 -0.036696 0.049172 0.007555 0.000101 0.009550 0.002993 0.029544 -0.014983 0.000081 0.014901 2.022078 2.096575 0.491407 0.504668 1.818721 0.356349 2.150939 0.000022 32 H -3.203254 10.235981 7.753254 0.301481 0.637735 0.39837458E+01 0.33654833E+02 1.340707 1.252886 -1.442511 2.285453 0.997072 2.890357 8.120988 0.490668 1.477619 -0.667613 0.012051 0.010613 0.021451 0.026796 0.010523 -0.005672 0.001796 -0.001463 0.007461 -0.013616 0.003309 0.010308 1.411980 1.398024 0.293810 0.226577 1.314362 0.066923 1.523555 -0.000037 33 H -2.065352 11.531549 3.837469 0.105950 1.234345 0.90599686E+01 0.92047558E+02 1.916847 1.768390 -1.207347 2.296235 0.995012 3.777974 10.872387 0.465758 1.294376 -0.704659 -0.007487 -0.016971 -0.031757 0.036777 0.002508 0.003018 0.002260 -0.007896 0.045833 -0.012508 -0.003432 0.015940 2.013091 1.669014 0.323003 0.246830 1.912215 0.425643 2.458043 0.000160 34 H -0.655823 13.317371 3.715021 0.116343 1.005107 0.71441867E+01 0.68700042E+02 1.703644 1.596847 -0.987728 2.409753 0.997535 3.559093 10.109051 0.475879 1.338460 -0.695714 0.007048 0.009882 -0.031702 0.033946 0.009595 -0.001128 -0.002982 -0.005376 0.035809 -0.015962 0.002959 0.013003 1.772055 1.435926 0.226103 -0.193196 1.701100 -0.282664 2.179140 0.000092 35 H -1.992755 11.767493 7.834886 0.094885 1.355756 0.98884791E+01 0.10268048E+03 2.033043 1.841377 -1.432929 2.188110 0.992202 3.932230 11.438003 0.458733 1.285841 -0.705871 -0.009496 -0.015182 0.039759 0.043605 0.007758 -0.004785 0.003129 0.005085 0.015016 -0.012334 0.004160 0.008174 2.153699 1.714732 0.374655 -0.276197 2.108471 -0.547694 2.637894 -0.000084 36 H 4.691906 3.068675 6.248164 0.108498 1.241221 0.91546528E+01 0.91585080E+02 1.807335 1.693233 -1.016254 2.383835 0.998290 3.414865 9.194046 0.521315 1.174419 -0.735140 -0.020279 -0.010454 0.031569 0.038950 0.011258 -0.010227 -0.003102 0.012840 0.010874 -0.015182 -0.003325 0.018507 1.851919 1.691226 0.035695 -0.412842 1.488090 0.000365 2.376440 -0.000023 37 H -1.581642 12.637798 1.352030 0.087830 1.139570 0.79896855E+01 0.78486420E+02 1.811182 1.655372 -0.860819 2.458557 0.998223 3.588045 10.079526 0.484784 1.286153 -0.707364 -0.001763 -0.013459 0.045632 0.047608 -0.002841 -0.003032 -0.000517 -0.019405 0.045330 -0.017951 0.002554 0.015396 1.911224 1.351663 -0.010635 0.022043 1.693743 -0.394506 2.688264 0.000054 38 H 6.249893 0.754453 0.813769 0.136572 1.051230 0.74873140E+01 0.72752455E+02 1.742734 1.624869 -1.120932 2.352920 0.996781 3.561692 10.125231 0.476697 1.322336 -0.698752 -0.000132 0.024146 0.022129 0.032753 -0.004621 0.002347 0.000308 -0.016017 0.034358 -0.015179 0.003508 0.011671 1.812578 1.317618 -0.089884 -0.055247 2.092217 0.486202 2.027898 0.000038 39 H -1.641188 13.902285 22.464106 0.144297 1.012273 0.71276676E+01 0.68686367E+02 1.714636 1.595559 -1.344491 2.245220 0.995589 3.667832 10.521133 0.474541 1.339397 -0.693721 0.001221 0.006141 -0.035469 0.036018 -0.001846 -0.008990 0.000418 -0.000463 0.032847 -0.010115 -0.004823 0.014938 1.784580 1.301234 -0.052321 0.051461 1.716916 -0.185675 2.335589 0.000008 40 H -1.221103 11.713805 23.109509 0.095350 1.174050 0.82578926E+01 0.82419561E+02 1.889281 1.713170 -1.237863 2.281368 0.995206 3.830682 11.120462 0.460450 1.332794 -0.695767 0.010363 -0.031005 -0.036651 0.049112 -0.002491 -0.008264 0.004865 -0.014573 0.029655 -0.015018 0.000066 0.014952 2.021545 1.462300 -0.125334 -0.056238 2.451915 0.615016 2.150419 0.000044 41 H 5.847753 2.343891 24.760006 0.301503 0.637986 0.39859171E+01 0.33680330E+02 1.341466 1.253541 -1.443815 2.284863 0.997051 2.891581 8.127313 0.490318 1.478359 -0.667479 -0.003170 0.015734 0.021443 0.026784 -0.005881 -0.004376 -0.004023 -0.017456 0.007472 -0.013589 0.003295 0.010295 1.412824 1.081355 -0.110788 0.055389 1.632618 0.229897 1.524499 -0.000035 42 H 5.294709 3.977127 20.844221 0.105794 1.234978 0.90652086E+01 0.92110287E+02 1.917140 1.768617 -1.206498 2.296442 0.995022 3.778711 10.873594 0.465859 1.293961 -0.704745 0.010993 -0.014990 -0.031813 0.036846 -0.004653 -0.000473 0.003747 -0.000418 0.045820 -0.012483 -0.003456 0.015939 2.013424 1.571897 -0.266883 -0.245315 2.009847 0.426759 2.458529 0.000194 43 H 4.452906 6.090727 20.721773 0.116329 1.004669 0.71400646E+01 0.68646183E+02 1.702761 1.596096 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3.578476 9.179181 18.358782 0.087813 1.138759 0.79817969E+01 0.78382158E+02 1.809696 1.654083 -0.858791 2.459493 0.998253 3.585357 10.067147 0.485226 1.285420 -0.707531 -0.010829 0.008227 0.045723 0.047702 -0.006995 0.001044 0.002867 0.014414 0.045146 -0.017850 0.002518 0.015332 1.909589 1.616028 -0.142597 -0.352265 1.426887 0.177972 2.685852 0.000048 47 H 5.685429 8.338545 17.820521 0.136671 1.050220 0.74782004E+01 0.72640597E+02 1.741605 1.623880 -1.118502 2.354126 0.996818 3.559167 10.115893 0.476850 1.322337 -0.698763 0.020923 -0.012009 0.022099 0.032717 -0.004561 -0.000937 -0.002260 0.016107 0.034347 -0.015200 0.003517 0.011683 1.811354 1.974966 -0.290150 0.448302 1.432572 -0.195077 2.026525 0.000040 48 H 4.703326 8.598507 13.960858 0.144233 1.012814 0.71325811E+01 0.68749316E+02 1.715600 1.596374 -1.347565 2.243938 0.995547 3.669646 10.529410 0.474275 1.339843 -0.693625 0.004724 -0.004111 -0.035559 0.036106 0.000789 0.004857 0.007550 0.003353 0.032620 -0.010023 -0.004855 0.014878 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0.39841356E+01 0.33659092E+02 1.340799 1.252964 -1.442366 2.285502 0.997075 2.890539 8.121729 0.490640 1.477660 -0.667605 0.003164 0.015744 -0.021448 0.026794 0.005895 -0.004388 0.004014 -0.017500 0.007473 -0.013618 0.003309 0.010309 1.412084 1.080893 0.110697 0.055336 1.631684 -0.229711 1.523674 -0.000028 69 H 11.019291 3.977127 21.672531 0.105946 1.234562 0.90618426E+01 0.92071446E+02 1.917074 1.768572 -1.207575 2.296121 0.995010 3.778273 10.873568 0.465734 1.294375 -0.704659 -0.010963 -0.014979 0.031748 0.036777 0.004672 -0.000454 -0.003743 -0.000393 0.045828 -0.012505 -0.003434 0.015938 2.013352 1.571862 0.266870 -0.245283 2.009797 -0.426707 2.458397 0.000209 70 H 11.861094 6.090727 21.794979 0.116317 1.004752 0.71408450E+01 0.68656336E+02 1.702928 1.596239 -0.986421 2.410344 0.997551 3.557655 10.102414 0.476100 1.338065 -0.695801 0.005021 0.011063 0.031710 0.033957 0.007144 0.002012 0.002516 -0.013946 0.035991 -0.016009 0.002929 0.013080 1.771266 1.438464 0.227716 0.148079 1.697302 0.308415 2.178033 0.000109 71 H 11.187325 4.157970 17.675114 0.094862 1.356038 0.98909935E+01 0.10271366E+03 2.033350 1.841628 -1.433071 2.188016 0.992200 3.932782 11.440199 0.458694 1.285864 -0.705864 -0.008416 -0.015814 -0.039748 0.043598 0.001670 -0.005089 0.002575 -0.016009 0.015014 -0.012337 0.004164 0.008174 2.154046 1.685813 0.357920 0.336302 2.137982 0.513160 2.638341 -0.000076 72 H 0.311597 5.597648 19.261836 0.108447 1.241641 0.91585312E+01 0.91633625E+02 1.807727 1.693578 -1.016558 2.383635 0.998287 3.415527 9.196331 0.521268 1.174399 -0.735143 0.001075 -0.022786 -0.031551 0.038933 0.000081 -0.002419 0.010402 -0.025935 0.010872 -0.015188 -0.003317 0.018505 1.852328 1.508235 -0.070132 -0.206782 1.671711 0.357471 2.377039 0.000031 73 H -3.578476 9.179181 24.157970 0.087957 1.138450 0.79795401E+01 0.78358264E+02 1.809751 1.654143 -0.859341 2.459377 0.998245 3.585175 10.068123 0.485064 1.285878 -0.707434 0.010783 0.008222 -0.045631 0.047603 0.006992 0.001044 -0.002867 0.014404 0.045176 -0.017849 0.002507 0.015342 1.909645 1.616099 0.142608 -0.352261 1.426943 -0.177967 2.685892 0.000059 74 H 10.628571 8.338545 24.696231 0.136650 1.050235 0.74782686E+01 0.72640975E+02 1.741574 1.623851 -1.118574 2.354058 0.996815 3.559169 10.115674 0.476873 1.322278 -0.698775 -0.020928 -0.012005 -0.022127 0.032738 0.004559 -0.000942 0.002257 0.016075 0.034311 -0.015180 0.003508 0.011671 1.811321 1.974939 0.290148 0.448290 1.432549 0.195073 2.026474 0.000049 75 H -4.703326 8.598507 3.045894 0.144337 1.012451 0.71293878E+01 0.68708774E+02 1.714977 1.595857 -1.345426 2.244853 0.995571 3.668575 10.524554 0.474438 1.339574 -0.693681 -0.004677 -0.004105 0.035480 0.036022 -0.000770 0.004838 -0.007574 0.003369 0.032816 -0.010068 -0.004861 0.014930 1.784946 1.658636 0.153889 -0.186580 1.360084 -0.048286 2.336118 -0.000008 76 H -2.598005 9.328942 2.400491 0.095467 1.173462 0.82532300E+01 0.82363714E+02 1.888906 1.712887 -1.237503 2.281665 0.995206 3.829853 11.118450 0.460394 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-0.055482 -0.026921 -0.005384 0.032305 11.455904 5.087182 -1.613379 -0.564600 17.073950 2.207001 12.206580 0.001319 132 C 1.918526 13.653626 24.346744 0.323557 29.571846 0.31184821E+03 0.67751769E+04 8.663263 6.091886 -0.084462 2.015762 0.999478 23.853229 66.819416 0.631738 0.446264 -1.041619 0.017003 -0.067215 -0.020391 0.072269 -0.009346 -0.012491 0.010574 -0.050468 -0.029394 -0.028696 -0.006778 0.035475 11.376595 5.115915 -3.028845 -0.650828 18.778351 2.216820 10.235520 0.001809 133 C 9.804714 0.463409 23.382466 -0.222369 36.836029 0.47694068E+03 0.11508033E+05 9.750906 7.380923 -0.118766 1.938235 0.998568 30.384338 89.314121 0.592627 0.428340 -1.053733 0.002339 0.010971 -0.008355 0.013987 0.001557 -0.000155 0.012678 0.043060 -0.038424 -0.026726 -0.001266 0.027993 11.942162 5.440659 -2.267997 -0.095060 19.022327 0.081400 11.363501 0.001053 134 C 9.542059 1.760391 23.780422 0.098637 28.258073 0.34273538E+03 0.76424552E+04 8.270454 6.308656 0.070140 2.042164 0.999254 26.340142 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8.895276 -7.550033 0.436789 19.622993 -0.668492 11.361335 0.019958 140 C 3.169810 9.579013 23.989604 0.041932 32.105125 0.37489442E+03 0.85584924E+04 9.008413 6.605095 -0.026425 1.991492 0.999177 27.762469 80.636638 0.614805 0.436396 -1.043800 0.009729 -0.069655 -0.016501 0.072241 0.032599 -0.015965 0.029290 0.074543 -0.027267 -0.064669 0.010198 0.054471 11.200034 7.206914 -5.322472 -0.472554 15.979986 0.305261 10.413201 -0.000568 141 C 8.559956 5.939553 23.749810 0.590182 22.003007 0.23781571E+03 0.48778700E+04 7.278566 5.483851 0.015273 2.062263 0.999635 22.385848 62.998724 0.629730 0.474201 -1.015496 -0.000834 -0.039513 0.049060 0.062999 0.025077 -0.019371 0.008249 0.134364 -0.175756 -0.066084 -0.036846 0.102930 8.658451 4.625082 -0.850679 1.388642 8.765481 -1.186641 12.584791 0.000036 142 C 8.356846 6.686942 22.438596 -0.031017 35.784603 0.45015736E+03 0.10630287E+05 9.487174 7.101108 0.030752 2.016645 0.999404 27.524825 78.208234 0.617456 0.420068 -1.066422 -0.013800 0.022847 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7.213657 0.051780 1.984561 0.999007 30.534980 88.849198 0.612582 0.417284 -1.062815 0.014691 0.005144 0.014419 0.021218 -0.008308 -0.019163 0.006894 0.023930 -0.055506 -0.026728 -0.005289 0.032016 11.449623 15.464199 -4.380467 2.191312 6.683424 -0.613831 12.201245 0.001483 146 C 2.708124 5.640033 15.843496 0.323664 29.571002 0.31187053E+03 0.67756405E+04 8.662354 6.091653 -0.083484 2.016008 0.999475 23.853308 66.814940 0.631834 0.446198 -1.041679 -0.066935 0.018628 -0.020018 0.072305 -0.017016 0.015433 0.005737 0.041481 -0.029707 -0.028786 -0.006652 0.035438 11.374535 17.981855 -4.400677 2.242989 5.907791 -0.544140 10.233959 0.001102 147 C 3.655967 5.405502 14.879218 -0.221895 36.828294 0.47680033E+03 0.11503836E+05 9.749476 7.379649 -0.120011 1.937874 0.998566 30.380751 89.301329 0.592698 0.428318 -1.053743 0.008476 -0.007707 -0.008555 0.014298 0.018108 0.010889 -0.006229 -0.024697 -0.038344 -0.026769 -0.001544 0.028313 11.940261 17.587482 -4.746210 0.118494 6.870920 0.041256 11.362381 0.000573 148 C 4.910514 4.984478 15.277174 0.098257 28.268346 0.34289556E+03 0.76469178E+04 8.272336 6.310022 0.070614 2.042236 0.999256 26.346042 75.361554 0.630740 0.435443 -1.045518 -0.009733 0.003142 0.045749 0.046878 0.021852 -0.016097 -0.002944 -0.044080 -0.002428 -0.036171 0.002265 0.033906 9.902158 13.200616 -3.657336 0.600136 5.950588 -0.253878 10.555270 0.000729 149 C 0.812437 6.159955 14.356263 0.515264 26.202162 0.25040713E+03 0.51559962E+04 8.039286 5.529342 0.102269 2.097163 0.999525 21.957318 60.110954 0.649694 0.457859 -1.033740 0.063793 -0.011148 0.005260 0.064973 0.017740 0.025761 -0.012910 -0.074502 -0.086209 -0.056025 -0.000236 0.056260 10.608946 16.404767 -2.647710 2.204033 4.817056 0.019707 10.605017 0.006258 150 C -0.651744 6.458063 14.351161 -0.089085 41.407029 0.46264097E+03 0.10971825E+05 10.410233 7.142974 0.070809 2.020215 0.999500 27.976281 78.995115 0.624491 0.413566 -1.073342 -0.035756 0.017133 -0.033386 0.051833 -0.004226 -0.003832 0.004936 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0.007980 346 O 2.366346 12.338278 21.841662 -0.464407 27.460590 0.36936216E+03 0.80772291E+04 7.166073 5.912739 0.852622 2.375233 0.997436 24.928697 62.329727 0.789114 0.354941 -1.143174 0.001468 -0.004155 0.038903 0.039152 0.029488 0.030797 -0.030006 0.089725 -0.028879 -0.072561 0.007098 0.065463 8.105757 4.429685 -1.174500 0.484966 9.055310 -2.910529 10.832276 0.007435 347 O 8.779379 4.728755 23.671494 -0.535080 36.244030 0.55591352E+03 0.13479844E+05 8.704644 7.313071 0.226537 2.138915 0.994729 27.127415 71.680688 0.700172 0.360764 -1.137278 -0.005719 0.023471 0.017581 0.029878 -0.018413 0.002315 -0.024178 -0.032455 -0.106306 -0.043297 -0.005333 0.048631 9.811115 6.106691 -1.688842 0.988073 13.994721 -2.473600 9.331934 0.000174 348 O 8.621949 6.586631 24.782965 -0.588185 40.027715 0.59957270E+03 0.14769963E+05 9.270741 7.594568 0.430917 2.190076 0.995007 27.819075 73.343383 0.689244 0.360741 -1.140834 -0.005711 -0.011687 -0.018670 0.022754 0.027000 -0.015540 0.063465 0.090594 -0.000709 -0.096801 0.043681 0.053120 10.674257 6.931948 0.356939 1.051520 8.698695 4.037432 16.392128 -0.000004 349 O 1.345089 5.909884 13.338414 -0.464293 27.450745 0.36921959E+03 0.80732405E+04 7.164096 5.911337 0.851942 2.375078 0.997434 24.925075 62.314996 0.789269 0.354910 -1.143212 -0.004402 0.000463 0.038273 0.038528 0.024033 -0.041360 -0.011613 -0.096353 -0.029323 -0.072664 0.007082 0.065583 8.103283 8.913073 -1.415166 -2.761992 4.567853 1.034972 10.828923 0.005452 350 O 7.862532 4.160796 15.168246 -0.535210 36.238922 0.55582418E+03 0.13476951E+05 8.703229 7.312003 0.228053 2.139390 0.994735 27.126695 71.673643 0.700302 0.360717 -1.137331 0.023209 -0.006928 0.017601 0.029941 -0.004889 -0.022045 0.009974 0.048035 -0.106418 -0.043255 -0.005329 0.048584 9.809314 13.482602 -2.570509 -2.635273 6.615132 0.380495 9.330209 0.000092 351 O 9.550216 3.368196 16.279717 -0.587994 40.024746 0.59951032E+03 0.14768154E+05 9.270647 7.594526 0.430212 2.189920 0.994998 27.816434 73.337545 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0.59948581E+03 0.14767355E+05 9.270285 7.594192 0.430734 2.190057 0.995005 27.816888 73.337543 0.689234 0.360758 -1.140815 0.012979 0.000982 -0.018589 0.022693 -0.052652 -0.047228 -0.045127 0.001546 -0.000909 -0.096729 0.043623 0.053105 10.673711 8.566200 0.586364 -4.022517 7.064182 -1.107828 16.390749 -0.000015 355 O 5.790654 1.790060 21.841662 -0.464407 27.460594 0.36936222E+03 0.80772307E+04 7.166073 5.912740 0.852622 2.375233 0.997436 24.928698 62.329731 0.789114 0.354941 -1.143174 -0.001468 0.004155 0.038903 0.039152 0.029488 -0.030797 0.030006 0.089725 -0.028879 -0.072562 0.007098 0.065463 8.105758 4.429685 -1.174501 -0.484966 9.055311 2.910530 10.832277 0.007435 356 O -0.622379 9.399583 23.671494 -0.535080 36.244029 0.55591351E+03 0.13479843E+05 8.704644 7.313071 0.226537 2.138915 0.994729 27.127415 71.680685 0.700172 0.360764 -1.137278 0.005719 -0.023471 0.017581 0.029878 -0.018413 -0.002315 0.024178 -0.032455 -0.106306 -0.043297 -0.005333 0.048631 9.811115 6.106691 -1.688842 -0.988073 13.994720 2.473600 9.331933 0.000174 357 O -0.464949 7.541707 24.782965 -0.588185 40.027716 0.59957271E+03 0.14769964E+05 9.270742 7.594568 0.430917 2.190076 0.995007 27.819075 73.343384 0.689244 0.360741 -1.140834 0.005711 0.011687 -0.018670 0.022754 0.027000 0.015540 -0.063465 0.090594 -0.000709 -0.096801 0.043681 0.053120 10.674257 6.931948 0.356939 -1.051520 8.698695 -4.037432 16.392129 -0.000004 358 O 6.811911 8.218454 13.338414 -0.464293 27.450745 0.36921958E+03 0.80732402E+04 7.164095 5.911337 0.851942 2.375078 0.997434 24.925075 62.314995 0.789269 0.354910 -1.143212 0.004402 -0.000463 0.038273 0.038528 0.024033 0.041360 0.011613 -0.096353 -0.029323 -0.072665 0.007082 0.065583 8.103283 8.913073 -1.415166 2.761992 4.567853 -1.034971 10.828923 0.005452 359 O 0.294468 9.967542 15.168246 -0.535210 36.238923 0.55582418E+03 0.13476951E+05 8.703229 7.312003 0.228053 2.139390 0.994735 27.126695 71.673644 0.700302 0.360717 -1.137331 -0.023210 0.006928 0.017601 0.029941 -0.004889 0.022045 -0.009974 0.048035 -0.106418 -0.043255 -0.005329 0.048584 9.809315 13.482604 -2.570510 2.635273 6.615132 -0.380495 9.330209 0.000092 360 O -1.393216 10.760142 16.279717 -0.587994 40.024749 0.59951037E+03 0.14768155E+05 9.270648 7.594526 0.430212 2.189920 0.994998 27.816435 73.337549 0.689193 0.360775 -1.140798 0.007195 -0.010654 -0.018517 0.022542 0.025693 -0.062689 0.018284 -0.092086 -0.000657 -0.096760 0.043644 0.053117 10.674199 7.947804 -0.943293 -2.970748 7.682923 2.929312 16.391871 0.000004 361 O 11.868435 4.119823 4.834910 -0.464662 27.468950 0.36950450E+03 0.80811678E+04 7.167589 5.913971 0.852264 2.375046 0.997430 24.932611 62.343896 0.789009 0.354952 -1.143158 -0.002851 -0.003395 0.038798 0.039050 -0.053565 -0.010610 -0.041624 0.006406 -0.028978 -0.072532 0.007130 0.065402 8.107447 6.883303 2.590978 -2.278354 6.604717 -1.875363 10.834321 0.006322 362 O 0.327911 8.889550 6.664743 -0.535192 36.244901 0.55593453E+03 0.13480422E+05 8.704498 7.312980 0.226996 2.139024 0.994746 27.128664 71.683152 0.700213 0.360742 -1.137301 0.017514 0.016671 0.017589 0.029901 0.023197 -0.019790 -0.014149 -0.015627 -0.106411 -0.043343 -0.005265 0.048609 9.810978 10.560015 4.259880 -1.647870 9.541262 -2.092779 9.331658 0.000125 363 O 1.858165 9.954827 7.776213 -0.587999 40.023302 0.59948589E+03 0.14767357E+05 9.270285 7.594192 0.430734 2.190057 0.995005 27.816890 73.337548 0.689234 0.360758 -1.140815 -0.012979 -0.000982 -0.018589 0.022693 -0.052652 0.047228 0.045127 0.001546 -0.000909 -0.096729 0.043623 0.053105 10.673711 8.566201 0.586364 4.022517 7.064182 1.107828 16.390749 -0.000015 364 O 10.523346 1.790060 20.675090 -0.464521 27.463199 0.36940705E+03 0.80784712E+04 7.166530 5.913129 0.852238 2.375084 0.997430 24.929940 62.334214 0.789081 0.354945 -1.143169 0.001454 0.004145 -0.038756 0.039004 -0.029524 -0.030791 -0.030009 0.089738 -0.029169 -0.072576 0.007066 0.065510 8.106276 4.429951 1.174601 -0.484967 9.055947 -2.910596 10.832930 0.007574 365 O 0.622379 9.399583 18.845257 -0.535084 36.239776 0.55584031E+03 0.13477540E+05 8.703683 7.312375 0.226885 2.139030 0.994744 27.126488 71.675373 0.700241 0.360743 -1.137302 -0.005716 -0.023441 -0.017519 0.029817 0.018366 -0.002327 -0.024183 -0.032380 -0.106330 -0.043307 -0.005276 0.048583 9.809921 6.106065 1.688628 -0.987992 13.992802 -2.473082 9.330894 0.000179 366 O 0.464949 7.541707 17.733787 -0.588186 40.027109 0.59956897E+03 0.14769847E+05 9.270586 7.594512 0.431251 2.190161 0.995010 27.819397 73.344151 0.689251 0.360738 -1.140836 -0.005743 0.011771 0.018665 0.022802 -0.026999 0.015465 0.063456 0.090498 -0.000958 -0.096744 0.043602 0.053142 10.673989 6.931853 -0.357007 -1.051666 8.698610 4.037324 16.391505 -0.000003 367 O 9.502089 8.218454 3.668338 -0.463866 27.440596 0.36904780E+03 0.80685194E+04 7.162251 5.909922 0.853093 2.375536 0.997441 24.920179 62.298378 0.789374 0.354905 -1.143220 -0.004422 -0.000610 -0.038645 0.038902 -0.024021 0.041389 -0.011496 -0.096484 -0.028808 -0.072761 0.007260 0.065501 8.101039 8.910421 1.414664 2.761334 4.566776 1.034635 10.825919 0.006379 368 O -0.294468 9.967542 1.838506 -0.535196 36.240055 0.55584832E+03 0.13477722E+05 8.703513 7.312257 0.227789 2.139307 0.994736 27.127067 71.675815 0.700274 0.360726 -1.137320 0.023213 0.006941 -0.017591 0.029941 0.004877 0.022095 0.010007 0.048069 -0.106308 -0.043262 -0.005348 0.048610 9.809644 13.483016 2.570550 2.635416 6.615367 0.380636 9.330549 0.000129 369 O 1.393216 10.760142 0.727035 -0.587961 40.021579 0.59944142E+03 0.14765961E+05 9.270059 7.593911 0.430489 2.190018 0.995003 27.815579 73.332908 0.689248 0.360758 -1.140817 -0.007280 -0.010632 0.018588 0.022618 -0.025704 -0.062750 -0.018254 -0.092017 -0.000662 -0.096791 0.043713 0.053078 10.673629 7.947135 0.943285 -2.970785 7.682429 -2.929358 16.391323 0.000002 370 O 4.445565 4.119823 12.171586 -0.464991 27.477019 0.36963990E+03 0.80848815E+04 7.169067 5.915062 0.851495 2.374731 0.997430 24.936517 62.356866 0.788933 0.354953 -1.143156 0.002720 -0.003475 -0.038574 0.038826 0.053488 -0.010486 0.041658 0.006260 -0.029201 -0.072416 0.006983 0.065433 8.109287 6.884854 -2.591761 -2.278951 6.606200 1.875760 10.836807 0.005572 371 O -0.327911 8.889550 10.341754 -0.535199 36.247964 0.55598235E+03 0.13481916E+05 8.705169 7.313415 0.226903 2.138990 0.994729 27.129178 71.686175 0.700172 0.360754 -1.137287 -0.017517 0.016701 -0.017663 0.029962 -0.023243 -0.019735 0.014112 -0.015633 -0.106503 -0.043328 -0.005303 0.048631 9.811839 10.561112 -4.260454 -1.648090 9.542056 2.093060 9.332349 0.000084 372 O -1.858165 9.954827 9.230283 -0.588038 40.027270 0.59956267E+03 0.14769793E+05 9.271050 7.594882 0.430135 2.189876 0.994997 27.817534 73.341752 0.689172 0.360777 -1.140795 0.012871 -0.000881 0.018527 0.022576 0.052719 0.047195 -0.045125 0.001555 -0.000663 -0.096754 0.043629 0.053125 10.674571 8.566806 -0.586469 4.022493 7.064958 -1.107973 16.391950 -0.000016 373 O -2.366346 12.338278 20.675090 -0.464521 27.463203 0.36940711E+03 0.80784728E+04 7.166531 5.913130 0.852238 2.375085 0.997430 24.929940 62.334217 0.789080 0.354945 -1.143169 -0.001454 -0.004145 -0.038756 0.039004 -0.029524 0.030791 0.030009 0.089738 -0.029168 -0.072576 0.007066 0.065510 8.106277 4.429951 1.174601 0.484967 9.055949 2.910596 10.832932 0.007574 374 O 7.534621 4.728755 18.845257 -0.535085 36.239776 0.55584029E+03 0.13477540E+05 8.703683 7.312375 0.226885 2.139030 0.994744 27.126488 71.675371 0.700241 0.360743 -1.137302 0.005716 0.023441 -0.017519 0.029817 0.018366 0.002327 0.024183 -0.032380 -0.106330 -0.043307 -0.005276 0.048583 9.809920 6.106065 1.688628 0.987992 13.992802 2.473082 9.330894 0.000179 375 O 7.692051 6.586631 17.733787 -0.588186 40.027112 0.59956903E+03 0.14769849E+05 9.270586 7.594513 0.431251 2.190161 0.995010 27.819398 73.344155 0.689251 0.360738 -1.140836 0.005743 -0.011771 0.018665 0.022802 -0.026999 -0.015465 -0.063456 0.090498 -0.000958 -0.096744 0.043602 0.053142 10.673990 6.931853 -0.357007 1.051666 8.698610 -4.037324 16.391506 -0.000003 376 O -1.345089 5.909884 3.668338 -0.463866 27.440597 0.36904781E+03 0.80685197E+04 7.162251 5.909922 0.853093 2.375536 0.997441 24.920179 62.298379 0.789374 0.354905 -1.143220 0.004422 0.000610 -0.038645 0.038902 -0.024021 -0.041389 0.011496 -0.096484 -0.028808 -0.072761 0.007260 0.065501 8.101039 8.910422 1.414664 -2.761334 4.566776 -1.034635 10.825920 0.006379 377 O 8.451468 4.160796 1.838506 -0.535196 36.240055 0.55584831E+03 0.13477722E+05 8.703513 7.312257 0.227789 2.139307 0.994736 27.127067 71.675814 0.700274 0.360726 -1.137320 -0.023213 -0.006941 -0.017591 0.029941 0.004877 -0.022095 -0.010007 0.048069 -0.106308 -0.043262 -0.005348 0.048610 9.809644 13.483017 2.570550 -2.635416 6.615367 -0.380636 9.330549 0.000129 378 O 6.763784 3.368196 0.727035 -0.587961 40.021574 0.59944134E+03 0.14765959E+05 9.270058 7.593911 0.430489 2.190018 0.995003 27.815578 73.332902 0.689248 0.360758 -1.140817 0.007280 0.010632 0.018588 0.022618 -0.025704 0.062750 0.018254 -0.092017 -0.000662 -0.096791 0.043713 0.053078 10.673627 7.947134 0.943285 2.970784 7.682429 2.929358 16.391320 0.000002 379 O 3.711435 10.008515 12.171586 -0.464991 27.477026 0.36963999E+03 0.80848840E+04 7.169068 5.915063 0.851494 2.374731 0.997430 24.936518 62.356873 0.788933 0.354953 -1.143156 -0.002720 0.003475 -0.038574 0.038826 0.053488 0.010486 -0.041658 0.006260 -0.029201 -0.072416 0.006983 0.065433 8.109289 6.884855 -2.591762 2.278952 6.606201 -1.875761 10.836810 0.005572 380 O 8.484911 5.238788 10.341754 -0.535199 36.247966 0.55598239E+03 0.13481917E+05 8.705169 7.313415 0.226903 2.138990 0.994729 27.129179 71.686178 0.700172 0.360754 -1.137287 0.017517 -0.016701 -0.017663 0.029962 -0.023243 0.019735 -0.014112 -0.015633 -0.106503 -0.043328 -0.005303 0.048631 9.811839 10.561112 -4.260454 1.648090 9.542057 -2.093060 9.332349 0.000084 381 O 10.015165 4.173511 9.230283 -0.588038 40.027269 0.59956266E+03 0.14769792E+05 9.271050 7.594882 0.430135 2.189876 0.994997 27.817534 73.341750 0.689172 0.360777 -1.140795 -0.012871 0.000881 0.018527 0.022576 0.052719 -0.047195 0.045125 0.001555 -0.000663 -0.096754 0.043629 0.053125 10.674570 8.566806 -0.586468 -4.022493 7.064957 1.107973 16.391948 -0.000016 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.977063 The total net atomic charge of the unit cell is 0.000006 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= 375830 The rms potential error without charges in kcal/mol is= 2.71879 The rms potential error with partial charges in kcal/mol is= 0.49192 The RRMSE value at monopole order= 0.18093 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.49692 The RRMSE value at monopole order with cloud penetration is= 0.18277 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.20736 The RRMSE value at dipole order= 0.07627 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.19766 The RRMSE value at dipole order with cloud penetration= 0.07270 ****************************************************** 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.