232 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.666400 0.000000 0.000000 }, { 0.000000 15.481000 0.000000 }, { 0.000000 0.000000 31.951000 }] Cu 7.010156 10.438529 17.948155 0.163814 Cu 0.598746 8.212980 17.065349 0.152294 Cu 5.742900 9.696060 24.630706 0.662553 Cu 4.489444 2.698029 29.978345 0.163804 Cu 3.234454 0.472480 30.861151 0.152274 Cu 5.756700 1.955560 23.295794 0.662559 Cu 0.656244 12.782971 17.948155 0.163820 Cu 7.067654 15.008520 17.065349 0.152282 Cu 1.923500 13.525440 24.630706 0.662620 Cu 3.176956 5.042471 29.978345 0.163813 Cu 4.431946 7.268020 30.861151 0.152273 Cu 1.909700 5.784940 23.295794 0.662666 Cu 0.656244 5.042471 14.002845 0.163835 Cu 7.067654 7.268020 14.885651 0.152308 Cu 1.923500 5.784940 7.320294 0.662534 Cu 3.176956 12.782971 1.972655 0.163816 Cu 4.431946 15.008520 1.089849 0.152264 Cu 1.909700 13.525440 8.655206 0.662629 Cu 7.010156 2.698029 14.002845 0.163832 Cu 0.598746 0.472480 14.885651 0.152306 Cu 5.742900 1.955560 7.320294 0.662841 Cu 4.489444 10.438529 1.972655 0.163820 Cu 3.234454 8.212980 1.089849 0.152271 Cu 5.756700 9.696060 8.655206 0.662779 H 3.197655 9.384582 26.493769 0.119726 H 2.864934 8.588859 28.618511 0.114510 H 4.720202 10.146247 19.978960 0.110827 H 0.919201 9.926417 20.486981 0.103136 H 0.649344 9.705039 22.717161 0.117480 H 6.708100 7.915435 28.941216 0.112778 H 0.635545 1.644082 21.432731 0.119724 H 0.968266 0.848359 19.307989 0.114509 H 6.779398 2.405747 27.947540 0.110839 H 2.913999 2.185917 27.439519 0.103143 H 3.183856 1.964539 25.209339 0.117483 H 4.791500 0.174935 18.985284 0.112776 H 4.468745 13.836918 26.493769 0.119734 H 4.801466 14.632641 28.618511 0.114517 H 2.946198 13.075253 19.978960 0.110835 H 6.747199 13.295083 20.486981 0.103142 H 7.017056 13.516461 22.717161 0.117488 H 0.958300 15.306065 28.941216 0.112785 H 7.030855 6.096418 21.432731 0.119715 H 6.698134 6.892141 19.307989 0.114503 H 0.887002 5.334753 27.947540 0.110835 H 4.752401 5.554583 27.439519 0.103141 H 4.482544 5.775961 25.209339 0.117480 H 2.874900 7.565565 18.985284 0.112772 H 4.468745 6.096418 5.457231 0.119744 H 4.801466 6.892141 3.332489 0.114526 H 2.946198 5.334753 11.972040 0.110839 H 6.747199 5.554583 11.464019 0.103143 H 7.017056 5.775961 9.233839 0.117491 H 0.958300 7.565565 3.009784 0.112784 H 7.030855 13.836918 10.518269 0.119722 H 6.698134 14.632641 12.643011 0.114518 H 0.887002 13.075253 4.003460 0.110835 H 4.752401 13.295083 4.511481 0.103141 H 4.482544 13.516461 6.741661 0.117484 H 2.874900 15.306065 12.965716 0.112782 H 3.197655 1.644082 5.457231 0.119718 H 2.864934 0.848359 3.332489 0.114510 H 4.720202 2.405747 11.972040 0.110820 H 0.919201 2.185917 11.464019 0.103134 H 0.649344 1.964539 9.233839 0.117471 H 6.708100 0.174935 3.009784 0.112767 H 0.635545 9.384582 10.518269 0.119731 H 0.968266 8.588859 12.643011 0.114521 H 6.779398 10.146247 4.003460 0.110848 H 2.913999 9.926417 4.511481 0.103151 H 3.183856 9.705039 6.741661 0.117499 H 4.791500 7.915435 12.965716 0.112787 C 3.925197 9.084251 26.989010 0.074378 C 3.948196 9.910936 22.547821 0.545799 C 7.505406 8.807141 26.509745 0.541799 C 3.725870 8.626013 28.270245 0.045328 C 5.284450 9.915581 21.896020 0.077613 C 5.466143 10.070390 20.531713 0.057237 C 0.053665 9.944994 20.835247 0.030989 C 7.566737 9.799473 22.170799 0.075298 C 5.980559 8.251373 28.471536 0.039417 C 6.166086 8.752957 27.219057 0.075214 C 7.574403 1.343751 20.937490 0.074372 C 7.551404 2.170436 25.378679 0.545792 C 3.994194 1.066641 21.416755 0.541780 C 0.107330 0.885513 19.656255 0.045349 C 6.215150 2.175080 26.030480 0.077600 C 6.033457 2.329890 27.394787 0.057231 C 3.779535 2.204494 27.091253 0.030989 C 3.932863 2.058973 25.755701 0.075288 C 5.519041 0.510873 19.454964 0.039437 C 5.333514 1.012457 20.707443 0.075210 C 3.741203 14.137249 26.989010 0.074382 C 3.718204 13.310564 22.547821 0.545802 C 0.160994 14.414359 26.509745 0.541799 C 3.940530 14.595487 28.270245 0.045336 C 2.381950 13.305919 21.896020 0.077627 C 2.200257 13.151110 20.531713 0.057241 C 7.612735 13.276506 20.835247 0.030992 C 0.099663 13.422027 22.170799 0.075301 C 1.685841 14.970127 28.471536 0.039421 C 1.500314 14.468543 27.219057 0.075224 C 0.091997 6.396749 20.937490 0.074362 C 0.114996 5.570064 25.378679 0.545808 C 3.672206 6.673859 21.416755 0.541790 C 7.559070 6.854987 19.656255 0.045353 C 1.451250 5.565419 26.030480 0.077598 C 1.632943 5.410609 27.394787 0.057240 C 3.886865 5.536006 27.091253 0.030997 C 3.733537 5.681527 25.755701 0.075282 C 2.147359 7.229627 19.454964 0.039441 C 2.332886 6.728043 20.707443 0.075201 C 3.741203 6.396749 4.961990 0.074377 C 3.718204 5.570064 9.403179 0.545778 C 0.160994 6.673859 5.441255 0.541789 C 3.940530 6.854987 3.680755 0.045338 C 2.381950 5.565419 10.054980 0.077629 C 2.200257 5.410609 11.419287 0.057221 C 7.612735 5.536006 11.115753 0.030984 C 0.099663 5.681527 9.780201 0.075274 C 1.685841 7.229627 3.479464 0.039436 C 1.500314 6.728043 4.731943 0.075240 C 0.091997 14.137249 11.013510 0.074383 C 0.114996 13.310564 6.572321 0.545826 C 3.672206 14.414359 10.534245 0.541821 C 7.559070 14.595487 12.294745 0.045357 C 1.451250 13.305919 5.920520 0.077621 C 1.632943 13.151110 4.556213 0.057226 C 3.886865 13.276506 4.859747 0.030987 C 3.733537 13.422027 6.195299 0.075295 C 2.147359 14.970127 12.496036 0.039451 C 2.332886 14.468543 11.243557 0.075231 C 3.925197 1.343751 4.961990 0.074408 C 3.948196 2.170436 9.403179 0.545826 C 7.505406 1.066641 5.441255 0.541819 C 3.725870 0.885513 3.680755 0.045343 C 5.284450 2.175080 10.054980 0.077642 C 5.466143 2.329890 11.419287 0.057241 C 0.053665 2.204494 11.115753 0.031000 C 7.566737 2.058973 9.780201 0.075325 C 5.980559 0.510873 3.479464 0.039438 C 6.166086 1.012457 4.731943 0.075234 C 7.574403 9.084251 11.013510 0.074376 C 7.551404 9.910936 6.572321 0.545814 C 3.994194 8.807141 10.534245 0.541812 C 0.107330 8.626013 12.294745 0.045365 C 6.215150 9.915581 5.920520 0.077634 C 6.033457 10.070390 4.556213 0.057231 C 3.779535 9.944994 4.859747 0.030991 C 3.932863 9.799473 6.195299 0.075293 C 5.519041 8.251373 12.496036 0.039456 C 5.333514 8.752957 11.243557 0.075236 I 5.656347 8.519968 16.719639 -0.214937 I 5.706715 12.709282 17.501799 -0.243671 I 5.843253 0.779468 31.206861 -0.214934 I 5.792885 4.968782 30.424701 -0.243689 I 2.010053 14.701532 16.719639 -0.214916 I 1.959685 10.512218 17.501799 -0.243674 I 1.823147 6.961032 31.206861 -0.214932 I 1.873515 2.771718 30.424701 -0.243685 I 2.010053 6.961032 15.231361 -0.214988 I 1.959685 2.771718 14.449201 -0.243786 I 1.823147 14.701532 0.744139 -0.214948 I 1.873515 10.512218 1.526299 -0.243725 I 5.656347 0.779468 15.231361 -0.214963 I 5.706715 4.968782 14.449201 -0.243788 I 5.843253 8.519968 0.744139 -0.214948 I 5.792885 12.709282 1.526299 -0.243724 N 5.140321 9.105924 26.442648 -0.210715 N 6.349312 9.791733 22.717161 -0.202828 N 4.764668 8.234344 29.030679 -0.119636 N 6.695067 10.115285 19.988546 -0.129349 N 6.359279 1.365424 21.483852 -0.210695 N 5.150288 2.051233 25.209339 -0.202806 N 6.734932 0.493844 18.895821 -0.119651 N 4.804533 2.374785 27.937954 -0.129340 N 2.526079 14.115576 26.442648 -0.210726 N 1.317088 13.429768 22.717161 -0.202837 N 2.901732 14.987156 29.030679 -0.119631 N 0.971333 13.106215 19.988546 -0.129347 N 1.307121 6.375076 21.483852 -0.210701 N 2.516112 5.689268 25.209339 -0.202810 N 0.931468 7.246656 18.895821 -0.119666 N 2.861867 5.365715 27.937954 -0.129347 N 2.526079 6.375076 5.508352 -0.210728 N 1.317088 5.689268 9.233839 -0.202839 N 2.901732 7.246656 2.920321 -0.119632 N 0.971333 5.365715 11.962454 -0.129338 N 1.307121 14.115576 10.467148 -0.210744 N 2.516112 13.429768 6.741661 -0.202857 N 0.931468 14.987156 13.055179 -0.119664 N 2.861867 13.106215 4.013046 -0.129340 N 5.140321 1.365424 5.508352 -0.210786 N 6.349312 2.051233 9.233839 -0.202913 N 4.764668 0.493844 2.920321 -0.119620 N 6.695067 2.374785 11.962454 -0.129329 N 6.359279 9.105924 10.467148 -0.210754 N 5.150288 9.791733 6.741661 -0.202868 N 6.734932 8.234344 13.055179 -0.119653 N 4.804533 10.115285 4.013046 -0.129326 O 7.495439 9.307177 25.337143 -0.532587 O 3.955862 9.810310 23.832251 -0.541958 O 0.850970 8.455722 27.123204 -0.512754 O 2.924732 10.006918 21.867264 -0.511865 O 4.004161 1.566677 22.589357 -0.532561 O 7.543738 2.069810 24.094249 -0.541944 O 2.982230 0.715222 20.803296 -0.512744 O 0.908468 2.266418 26.059236 -0.511855 O 0.170961 13.914323 25.337143 -0.532574 O 3.710538 13.411190 23.832251 -0.541952 O 6.815430 14.765778 27.123204 -0.512734 O 4.741668 13.214582 21.867264 -0.511844 O 3.662239 6.173823 22.589357 -0.532564 O 0.122662 5.670690 24.094249 -0.541938 O 4.684170 7.025278 20.803296 -0.512736 O 6.757932 5.474082 26.059236 -0.511839 O 0.170961 6.173823 6.613857 -0.532591 O 3.710538 5.670690 8.118749 -0.541978 O 6.815430 7.025278 4.827796 -0.512758 O 4.741668 5.474082 10.083736 -0.511858 O 3.662239 13.914323 9.361643 -0.532631 O 0.122662 13.411190 7.856751 -0.542008 O 4.684170 14.765778 11.147704 -0.512769 O 6.757932 13.214582 5.891764 -0.511872 O 7.495439 1.566677 6.613857 -0.532593 O 3.955862 2.069810 8.118749 -0.541969 O 0.850970 0.715222 4.827796 -0.512714 O 2.924732 2.266418 10.083736 -0.511808 O 4.004161 9.307177 9.361643 -0.532603 O 7.543738 9.810310 7.856751 -0.541976 O 2.982230 8.455722 11.147704 -0.512729 O 0.908468 10.006918 5.891764 -0.511826 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 Cu 7.010156 10.438529 17.948155 0.163814 108.474544 0.26078666E+04 0.91250487E+05 21.275715 18.916245 0.495610 1.889352 0.998664 62.190896 185.113064 0.340205 0.514536 -1.061368 -0.034079 0.006804 -0.029907 0.045848 -0.004497 0.017996 -0.002976 0.094112 -0.103874 -0.038347 -0.029442 0.067790 23.717483 16.772651 0.397342 -1.317693 30.493387 3.686930 23.886409 0.000585 2 Cu 0.598746 8.212980 17.065349 0.152294 122.793567 0.27645138E+04 0.98009946E+05 22.574479 19.100143 0.499953 1.885930 0.999003 62.666744 186.867803 0.349115 0.494864 -1.073322 0.035839 0.001738 -0.012405 0.037965 0.025239 -0.025824 -0.000445 0.082421 -0.166261 -0.061042 -0.019593 0.080635 26.927331 17.634288 -1.635054 2.175278 24.048208 8.419391 39.099499 0.000463 3 Cu 5.742900 9.696060 24.630706 0.662553 63.356874 0.10930568E+04 0.30363471E+05 13.797080 11.457735 1.143749 2.235709 0.998852 44.609808 113.233507 0.489566 0.450387 -1.112125 -0.001826 0.014374 -0.002695 0.014738 -0.012586 0.036895 0.001656 0.075325 -0.203053 -0.077157 -0.005146 0.082303 15.192814 13.199068 -1.103907 2.317358 9.573060 -4.993054 22.806312 -0.645660 4 Cu 4.489444 2.698029 29.978345 0.163804 108.474151 0.26078470E+04 0.91249798E+05 21.275991 18.916441 0.495584 1.889341 0.998664 62.191228 185.115182 0.340195 0.514551 -1.061358 0.034073 0.006800 0.029893 0.045834 0.004491 0.018005 0.002966 0.094110 -0.103969 -0.038373 -0.029432 0.067805 23.717863 16.772893 -0.397346 -1.317721 30.494062 -3.687009 23.886633 -0.000919 5 Cu 3.234454 0.472480 30.861151 0.152274 122.797841 0.27646180E+04 0.98014630E+05 22.575125 19.100611 0.500005 1.885930 0.999003 62.668844 186.875431 0.349108 0.494869 -1.073319 -0.035838 0.001741 0.012391 0.037959 -0.025228 -0.025840 0.000423 0.082453 -0.166276 -0.061056 -0.019592 0.080649 26.928182 17.634834 1.635082 2.175369 24.049078 -8.419892 39.100634 0.000608 6 Cu 5.756700 1.955560 23.295794 0.662559 63.356870 0.10930540E+04 0.30363468E+05 13.797333 11.457914 1.143761 2.235711 0.998852 44.609000 113.232755 0.489548 0.450402 -1.112113 0.001830 0.014388 0.002689 0.014751 0.012604 0.036892 -0.001593 0.075625 -0.202731 -0.077043 -0.005359 0.082402 15.193121 13.199330 1.103938 2.317429 9.573209 4.993169 22.806823 0.646471 7 Cu 0.656244 12.782971 17.948155 0.163820 108.474417 0.26078619E+04 0.91250249E+05 21.275649 18.916187 0.495617 1.889355 0.998664 62.190818 185.112546 0.340207 0.514534 -1.061369 0.034079 -0.006801 -0.029908 0.045849 -0.004495 -0.017996 0.002974 0.094110 -0.103870 -0.038345 -0.029442 0.067788 23.717410 16.772594 0.397338 1.317707 30.493268 -3.686879 23.886367 0.000761 8 Cu 7.067654 15.008520 17.065349 0.152282 122.794422 0.27645369E+04 0.98011022E+05 22.574661 19.100287 0.499916 1.885918 0.999003 62.667065 186.869341 0.349112 0.494867 -1.073320 -0.035842 -0.001738 -0.012403 0.037967 0.025235 0.025826 0.000450 0.082429 -0.166263 -0.061042 -0.019596 0.080638 26.927558 17.634438 -1.635063 -2.175282 24.048426 -8.419525 39.099809 -0.000527 9 Cu 1.923500 13.525440 24.630706 0.662620 63.354323 0.10930012E+04 0.30361452E+05 13.796505 11.457270 1.143911 2.235762 0.998853 44.609572 113.230981 0.489588 0.450374 -1.112137 0.001826 -0.014375 -0.002694 0.014739 -0.012585 -0.036903 -0.001663 0.075280 -0.203085 -0.077173 -0.005117 0.082290 15.192172 13.198561 -1.103857 -2.317259 9.572656 4.992795 22.805299 -0.645393 10 Cu 3.176956 5.042471 29.978345 0.163813 108.473806 0.26078374E+04 0.91249334E+05 21.275863 18.916336 0.495598 1.889347 0.998664 62.190968 185.113958 0.340198 0.514547 -1.061361 -0.034072 -0.006802 0.029894 0.045835 0.004495 -0.018003 -0.002967 0.094102 -0.103965 -0.038371 -0.029429 0.067800 23.717717 16.772780 -0.397346 1.317722 30.493858 3.687016 23.886511 0.000686 11 Cu 4.431946 7.268020 30.861151 0.152273 122.797009 0.27645986E+04 0.98013782E+05 22.575037 19.100552 0.499975 1.885925 0.999003 62.668378 186.873966 0.349108 0.494870 -1.073318 0.035839 -0.001742 0.012396 0.037962 -0.025232 0.025837 -0.000430 0.082453 -0.166266 -0.061051 -0.019598 0.080649 26.928075 17.634753 1.635078 -2.175332 24.048983 8.419848 39.100489 0.000253 12 Cu 1.909700 5.784940 23.295794 0.662666 63.352394 0.10929614E+04 0.30360126E+05 13.796379 11.457171 1.144079 2.235809 0.998853 44.608601 113.228778 0.489583 0.450382 -1.112130 -0.001829 -0.014360 0.002695 0.014725 0.012611 -0.036897 0.001572 0.075740 -0.202658 -0.077018 -0.005431 0.082449 15.192032 13.198445 1.103839 -2.317201 9.572572 -4.992742 22.805077 -0.646390 13 Cu 0.656244 5.042471 14.002845 0.163835 108.470964 0.26077585E+04 0.91245793E+05 21.275354 18.915942 0.495654 1.889369 0.998664 62.189782 185.109068 0.340205 0.514541 -1.061365 0.034073 -0.006805 0.029928 0.045858 -0.004498 0.018004 -0.002972 0.094096 -0.103855 -0.038341 -0.029440 0.067781 23.717056 16.772405 0.397341 -1.317685 30.492801 3.686687 23.885963 0.000727 14 Cu 7.067654 7.268020 14.885651 0.152308 122.792244 0.27644714E+04 0.98008102E+05 22.574392 19.100058 0.499941 1.885929 0.999003 62.666388 186.866649 0.349114 0.494867 -1.073320 -0.035841 -0.001762 0.012422 0.037974 0.025228 -0.025828 -0.000464 0.082429 -0.166195 -0.061019 -0.019607 0.080626 26.927242 17.634227 -1.635022 2.175340 24.048057 8.419200 39.099443 -0.000811 15 Cu 1.923500 5.784940 7.320294 0.662534 63.357715 0.10930763E+04 0.30364024E+05 13.796868 11.457579 1.143736 2.235710 0.998852 44.611037 113.235135 0.489588 0.450367 -1.112142 0.001827 -0.014354 0.002700 0.014720 -0.012559 0.036907 0.001757 0.074827 -0.203526 -0.077331 -0.004803 0.082134 15.192549 13.198956 -1.103923 2.317417 9.572902 -4.992919 22.805790 -0.645913 16 Cu 3.176956 12.782971 1.972655 0.163816 108.473973 0.26078381E+04 0.91249342E+05 21.275881 18.916338 0.495660 1.889361 0.998664 62.191301 185.114802 0.340198 0.514547 -1.061361 -0.034075 -0.006805 -0.029904 0.045843 0.004492 0.018009 0.002958 0.094109 -0.103899 -0.038350 -0.029445 0.067795 23.717751 16.772799 -0.397336 -1.317752 30.493824 -3.687046 23.886630 -0.000733 17 Cu 4.431946 15.008520 1.089849 0.152264 122.798925 0.27646468E+04 0.98015964E+05 22.575331 19.100777 0.500018 1.885929 0.999003 62.669392 186.877718 0.349104 0.494873 -1.073316 0.035846 -0.001765 -0.012415 0.037976 -0.025225 -0.025837 0.000460 0.082445 -0.166188 -0.061021 -0.019612 0.080633 26.928425 17.634996 1.635106 2.175385 24.049307 -8.420018 39.100971 -0.000682 18 Cu 1.909700 13.525440 8.655206 0.662629 63.356354 0.10930320E+04 0.30362621E+05 13.797015 11.457583 1.143875 2.235744 0.998852 44.609455 113.232469 0.489571 0.450386 -1.112126 -0.001828 -0.014384 -0.002693 0.014748 0.012600 0.036882 -0.001598 0.075583 -0.202780 -0.077055 -0.005329 0.082383 15.192825 13.199157 1.103958 2.317455 9.572991 4.993105 22.806325 0.646546 19 Cu 7.010156 2.698029 14.002845 0.163832 108.471485 0.26077758E+04 0.91246581E+05 21.275459 18.916037 0.495657 1.889368 0.998664 62.190031 185.110178 0.340203 0.514543 -1.061364 -0.034067 0.006806 0.029919 0.045848 -0.004493 -0.018002 0.002970 0.094089 -0.103825 -0.038332 -0.029441 0.067772 23.717174 16.772495 0.397326 1.317697 30.493032 -3.686810 23.885996 -0.000902 20 Cu 0.598746 0.472480 14.885651 0.152306 122.793509 0.27645052E+04 0.98009563E+05 22.574491 19.100131 0.499973 1.885935 0.999003 62.666943 186.868311 0.349115 0.494865 -1.073322 0.035838 0.001755 0.012419 0.037970 0.025227 0.025827 0.000465 0.082426 -0.166196 -0.061018 -0.019606 0.080624 26.927363 17.634298 -1.635036 -2.175335 24.048207 -8.419267 39.099584 -0.000486 21 Cu 5.742900 1.955560 7.320294 0.662841 63.342233 0.10927622E+04 0.30352554E+05 13.793271 11.454824 1.144617 2.236006 0.998854 44.610282 113.221239 0.489727 0.450280 -1.112217 -0.001830 0.014294 0.002708 0.014663 -0.012537 -0.036917 -0.001852 0.074430 -0.204042 -0.077514 -0.004505 0.082019 15.188397 13.195615 -1.103566 -2.316628 9.570508 4.991259 22.799068 0.647282 22 Cu 4.489444 10.438529 1.972655 0.163820 108.473718 0.26078319E+04 0.91249051E+05 21.275812 18.916285 0.495658 1.889362 0.998664 62.191068 185.113901 0.340200 0.514545 -1.061362 0.034072 0.006802 -0.029902 0.045840 0.004497 -0.018008 -0.002965 0.094101 -0.103907 -0.038355 -0.029438 0.067793 23.717667 16.772743 -0.397344 1.317749 30.493723 3.686929 23.886535 -0.000908 23 Cu 3.234454 8.212980 1.089849 0.152271 122.797503 0.27646064E+04 0.98014180E+05 22.575181 19.100651 0.499981 1.885924 0.999003 62.668708 186.875401 0.349105 0.494874 -1.073316 -0.035846 0.001764 -0.012413 0.037975 -0.025230 0.025836 -0.000455 0.082456 -0.166197 -0.061024 -0.019616 0.080640 26.928269 17.634859 1.635095 -2.175367 24.049102 8.419861 39.100846 0.000297 24 Cu 5.756700 9.696060 8.655206 0.662779 63.352204 0.10929415E+04 0.30359331E+05 13.796030 11.456781 1.144318 2.235875 0.998853 44.609400 113.229077 0.489611 0.450360 -1.112147 0.001825 0.014381 -0.002697 0.014745 0.012610 -0.036894 0.001564 0.075704 -0.202636 -0.077010 -0.005419 0.082428 15.191725 13.198251 1.103859 -2.317246 9.572298 -4.992667 22.804626 0.646757 25 H 3.197655 9.384582 26.493769 0.119726 1.106076 0.79454362E+01 0.78343072E+02 1.806203 1.678810 -1.163629 2.339168 0.996404 3.567986 10.211022 0.466989 1.330199 -0.697856 -0.035475 0.017617 -0.026173 0.047475 -0.010858 0.003043 -0.005175 0.007531 0.009793 -0.013512 0.000498 0.013014 1.854655 2.248189 -0.263559 0.412232 1.573721 -0.226098 1.742055 -0.000428 26 H 2.864934 8.588859 28.618511 0.114510 1.259278 0.93362839E+01 0.96265517E+02 1.995397 1.839156 -1.377405 2.230660 0.993481 3.863017 11.467933 0.437235 1.358608 -0.691149 -0.041303 -0.000195 0.013556 0.043471 -0.004119 -0.001481 -0.000621 0.010584 -0.006205 -0.005973 -0.001913 0.007886 2.058262 2.750896 0.054790 -0.372868 1.569408 -0.034474 1.854482 -0.000345 27 H 4.720202 10.146247 19.978960 0.110827 0.997626 0.73514091E+01 0.72129175E+02 1.766198 1.675443 -1.497841 2.175449 0.991771 3.932221 11.769904 0.435959 1.431924 -0.675259 -0.033094 0.001929 -0.027028 0.042772 -0.001164 0.007496 -0.000736 0.010135 0.015160 -0.007728 -0.003760 0.011488 1.796804 2.164160 -0.047030 0.375688 1.472575 -0.040042 1.753678 -0.000570 28 H 0.919201 9.926417 20.486981 0.103136 1.005300 0.72724553E+01 0.71251996E+02 1.778836 1.667141 -1.485513 2.168756 0.991849 4.046291 12.152619 0.436209 1.433161 -0.674262 0.040235 -0.000755 -0.011921 0.041970 -0.002002 -0.001030 -0.000663 0.015184 -0.000179 -0.007902 -0.000089 0.007991 1.847052 2.441588 -0.026104 -0.288626 1.514226 0.026383 1.585342 -0.000409 29 H 0.649344 9.705039 22.717161 0.117480 1.039647 0.74594518E+01 0.72984904E+02 1.780327 1.661105 -1.255430 2.289621 0.995676 3.722592 10.895136 0.451296 1.387135 -0.685045 0.034078 -0.005326 0.030006 0.045717 -0.003281 0.006772 -0.001262 0.009051 0.024078 -0.009661 -0.002719 0.012381 1.839199 2.339588 -0.076275 0.429448 1.447389 -0.081163 1.730621 -0.000416 30 H 6.708100 7.915435 28.941216 0.112778 1.130653 0.84002062E+01 0.84861068E+02 1.892601 1.770353 -1.515466 2.166878 0.992125 3.940312 11.806457 0.433338 1.399139 -0.682004 0.032125 -0.016642 0.021686 0.042181 -0.007058 0.005488 -0.004806 0.007096 0.008843 -0.009532 -0.002582 0.012114 1.928398 2.257073 -0.288148 0.377555 1.616362 -0.204657 1.911760 -0.000568 31 H 0.635545 1.644082 21.432731 0.119724 1.106089 0.79455615E+01 0.78344723E+02 1.806227 1.678831 -1.163650 2.339159 0.996404 3.568020 10.211192 0.466982 1.330212 -0.697853 0.035475 0.017616 0.026174 0.047475 0.010858 0.003043 0.005175 0.007532 0.009794 -0.013513 0.000499 0.013014 1.854681 2.248223 0.263564 0.412240 1.573741 0.226103 1.742077 0.000567 32 H 0.968266 0.848359 19.307989 0.114509 1.259286 0.93363415E+01 0.96266239E+02 1.995406 1.839162 -1.377410 2.230659 0.993481 3.863009 11.467909 0.437235 1.358608 -0.691149 0.041303 -0.000195 -0.013557 0.043471 0.004119 -0.001481 0.000621 0.010583 -0.006206 -0.005972 -0.001914 0.007886 2.058272 2.750915 -0.054791 -0.372876 1.569411 0.034474 1.854489 0.000399 33 H 6.779398 2.405747 27.947540 0.110839 0.997617 0.73513281E+01 0.72128173E+02 1.766184 1.675431 -1.497827 2.175457 0.991771 3.932198 11.769813 0.435962 1.431919 -0.675260 0.033093 0.001930 0.027028 0.042771 0.001164 0.007495 0.000735 0.010136 0.015163 -0.007729 -0.003759 0.011488 1.796790 2.164139 0.047029 0.375682 1.472565 0.040041 1.753665 0.000588 34 H 2.913999 2.185917 27.439519 0.103143 1.005291 0.72723776E+01 0.71251048E+02 1.778825 1.667132 -1.485507 2.168760 0.991849 4.046271 12.152545 0.436211 1.433161 -0.674262 -0.040234 -0.000755 0.011923 0.041971 0.002002 -0.001031 0.000663 0.015185 -0.000177 -0.007902 -0.000089 0.007991 1.847040 2.441569 0.026104 -0.288623 1.514218 -0.026383 1.585334 0.000466 35 H 3.183856 1.964539 25.209339 0.117483 1.039657 0.74595471E+01 0.72986163E+02 1.780345 1.661121 -1.255464 2.289605 0.995676 3.722634 10.895329 0.451291 1.387144 -0.685043 -0.034078 -0.005328 -0.030006 0.045717 0.003281 0.006772 0.001263 0.009051 0.024078 -0.009661 -0.002720 0.012381 1.839219 2.339617 0.076276 0.429453 1.447402 0.081164 1.730638 0.000572 36 H 4.791500 0.174935 18.985284 0.112776 1.130638 0.84000686E+01 0.84859431E+02 1.892598 1.770349 -1.515468 2.166879 0.992125 3.940274 11.806372 0.433334 1.399157 -0.682001 -0.032124 -0.016642 -0.021686 0.042181 0.007057 0.005487 0.004807 0.007098 0.008843 -0.009532 -0.002581 0.012114 1.928396 2.257071 0.288149 0.377557 1.616359 0.204657 1.911757 0.000605 37 H 4.468745 13.836918 26.493769 0.119734 1.106087 0.79455415E+01 0.78344403E+02 1.806215 1.678820 -1.163636 2.339164 0.996404 3.568017 10.211144 0.466988 1.330198 -0.697856 0.035474 -0.017618 -0.026173 0.047475 -0.010858 -0.003042 0.005175 0.007530 0.009791 -0.013512 0.000498 0.013014 1.854668 2.248207 -0.263561 -0.412235 1.573731 0.226100 1.742066 -0.000432 38 H 4.801466 14.632641 28.618511 0.114517 1.259289 0.93363874E+01 0.96266860E+02 1.995407 1.839164 -1.377415 2.230655 0.993481 3.863039 11.468018 0.437235 1.358605 -0.691149 0.041302 0.000195 0.013556 0.043471 -0.004120 0.001481 0.000621 0.010583 -0.006205 -0.005973 -0.001913 0.007886 2.058273 2.750914 0.054790 0.372872 1.569414 0.034474 1.854491 -0.000354 39 H 2.946198 13.075253 19.978960 0.110835 0.997636 0.73514947E+01 0.72130215E+02 1.766205 1.675449 -1.497848 2.175445 0.991771 3.932242 11.769978 0.435960 1.431917 -0.675260 0.033094 -0.001930 -0.027028 0.042772 -0.001164 -0.007496 0.000735 0.010134 0.015161 -0.007727 -0.003761 0.011488 1.796811 2.164169 -0.047030 -0.375690 1.472580 0.040042 1.753685 -0.000541 40 H 6.747199 13.295083 20.486981 0.103142 1.005313 0.72725755E+01 0.71253470E+02 1.778849 1.667152 -1.485527 2.168747 0.991849 4.046327 12.152753 0.436209 1.433156 -0.674263 -0.040234 0.000755 -0.011921 0.041970 -0.002002 0.001030 0.000663 0.015184 -0.000179 -0.007902 -0.000089 0.007991 1.847066 2.441610 -0.026104 0.288629 1.514236 -0.026383 1.585353 -0.000409 41 H 7.017056 13.516461 22.717161 0.117488 1.039658 0.74595529E+01 0.72986173E+02 1.780339 1.661115 -1.255440 2.289615 0.995676 3.722631 10.895287 0.451295 1.387132 -0.685045 -0.034077 0.005327 0.030006 0.045716 -0.003281 -0.006771 0.001262 0.009049 0.024078 -0.009661 -0.002719 0.012380 1.839213 2.339608 -0.076276 -0.429451 1.447398 0.081163 1.730632 -0.000470 42 H 0.958300 15.306065 28.941216 0.112785 1.130657 0.84002567E+01 0.84861816E+02 1.892614 1.770364 -1.515483 2.166868 0.992124 3.940333 11.806587 0.433334 1.399149 -0.682002 -0.032124 0.016643 0.021686 0.042181 -0.007058 -0.005488 0.004805 0.007096 0.008843 -0.009532 -0.002582 0.012114 1.928412 2.257090 -0.288151 -0.377558 1.616372 0.204659 1.911774 -0.000568 43 H 7.030855 6.096418 21.432731 0.119715 1.106051 0.79452326E+01 0.78340652E+02 1.806191 1.678800 -1.163633 2.339171 0.996404 3.567951 10.210933 0.466985 1.330218 -0.697853 -0.035477 -0.017616 0.026174 0.047477 0.010859 -0.003044 -0.005175 0.007531 0.009796 -0.013514 0.000498 0.013016 1.854641 2.248170 0.263555 -0.412225 1.573712 -0.226095 1.742042 -0.000472 44 H 6.698134 6.892141 19.307989 0.114503 1.259280 0.93362785E+01 0.96265432E+02 1.995403 1.839159 -1.377413 2.230660 0.993481 3.862990 11.467845 0.437234 1.358613 -0.691148 -0.041303 0.000194 -0.013557 0.043472 0.004120 0.001481 -0.000621 0.010584 -0.006206 -0.005973 -0.001914 0.007887 2.058269 2.750914 -0.054791 0.372878 1.569408 -0.034474 1.854486 -0.000344 45 H 0.887002 5.334753 27.947540 0.110835 0.997610 0.73512551E+01 0.72127292E+02 1.766179 1.675426 -1.497830 2.175457 0.991771 3.932178 11.769748 0.435961 1.431925 -0.675259 -0.033093 -0.001930 0.027029 0.042772 0.001164 -0.007496 -0.000735 0.010136 0.015162 -0.007729 -0.003759 0.011488 1.796784 2.164133 0.047028 -0.375683 1.472561 -0.040041 1.753660 -0.000554 46 H 4.752401 5.554583 27.439519 0.103141 1.005282 0.72722968E+01 0.71250064E+02 1.778818 1.667125 -1.485506 2.168763 0.991849 4.046245 12.152454 0.436211 1.433165 -0.674262 0.040235 0.000755 0.011923 0.041971 0.002002 0.001031 -0.000663 0.015186 -0.000178 -0.007903 -0.000089 0.007992 1.847033 2.441560 0.026104 0.288624 1.514211 0.026383 1.585327 -0.000404 47 H 4.482544 5.775961 25.209339 0.117480 1.039609 0.74591186E+01 0.72980900E+02 1.780294 1.661077 -1.255424 2.289631 0.995676 3.722526 10.894922 0.451295 1.387150 -0.685043 0.034079 0.005329 -0.030007 0.045719 0.003281 -0.006773 -0.001263 0.009050 0.024080 -0.009661 -0.002722 0.012382 1.839164 2.339537 0.076272 -0.429433 1.447367 -0.081160 1.730588 -0.000447 48 H 2.874900 7.565565 18.985284 0.112772 1.130638 0.84000548E+01 0.84859175E+02 1.892591 1.770343 -1.515468 2.166882 0.992125 3.940264 11.806297 0.433337 1.399148 -0.682003 0.032125 0.016642 -0.021687 0.042182 0.007057 -0.005488 -0.004806 0.007098 0.008842 -0.009532 -0.002581 0.012114 1.928389 2.257063 0.288150 -0.377558 1.616354 -0.204657 1.911750 -0.000571 49 H 4.468745 6.096418 5.457231 0.119744 1.106130 0.79459455E+01 0.78349487E+02 1.806265 1.678864 -1.163697 2.339132 0.996403 3.568119 10.211552 0.466980 1.330200 -0.697855 0.035474 -0.017616 0.026172 0.047473 -0.010856 0.003040 -0.005175 0.007530 0.009789 -0.013511 0.000500 0.013011 1.854721 2.248278 -0.263571 0.412251 1.573772 -0.226110 1.742114 -0.000560 50 H 4.801466 6.892141 3.332489 0.114526 1.259343 0.93368933E+01 0.96273514E+02 1.995466 1.839215 -1.377485 2.230616 0.993480 3.863162 11.468521 0.437228 1.358607 -0.691148 0.041300 0.000196 -0.013554 0.043468 -0.004121 -0.001478 -0.000621 0.010581 -0.006205 -0.005972 -0.001914 0.007885 2.058336 2.751010 0.054792 -0.372884 1.569455 -0.034475 1.854544 -0.000408 51 H 2.946198 5.334753 11.972040 0.110839 0.997658 0.73517200E+01 0.72133089E+02 1.766237 1.675479 -1.497926 2.175405 0.991770 3.932339 11.770381 0.435954 1.431924 -0.675258 0.033092 -0.001930 0.027028 0.042771 -0.001164 0.007494 -0.000735 0.010133 0.015161 -0.007727 -0.003759 0.011486 1.796844 2.164213 -0.047030 0.375696 1.472605 -0.040042 1.753714 -0.000591 52 H 6.747199 5.554583 11.464019 0.103143 1.005330 0.72727403E+01 0.71255562E+02 1.778873 1.667174 -1.485568 2.168725 0.991848 4.046400 12.153054 0.436205 1.433161 -0.674261 -0.040232 0.000755 0.011921 0.041968 -0.002002 -0.001028 -0.000663 0.015180 -0.000180 -0.007900 -0.000089 0.007989 1.847093 2.441651 -0.026105 -0.288635 1.514255 0.026383 1.585373 -0.000461 53 H 7.017056 5.775961 9.233839 0.117491 1.039701 0.74599644E+01 0.72991352E+02 1.780395 1.661167 -1.255512 2.289577 0.995675 3.722764 10.895834 0.451285 1.387142 -0.685043 -0.034077 0.005326 -0.030003 0.045714 -0.003281 0.006768 -0.001261 0.009050 0.024076 -0.009661 -0.002716 0.012377 1.839273 2.339693 -0.076278 0.429466 1.447441 -0.081167 1.730685 -0.000564 54 H 0.958300 7.565565 3.009784 0.112784 1.130708 0.84007493E+01 0.84868178E+02 1.892678 1.770421 -1.515579 2.166819 0.992124 3.940471 11.807161 0.433324 1.399157 -0.682000 -0.032123 0.016644 -0.021687 0.042181 -0.007058 0.005487 -0.004806 0.007097 0.008847 -0.009533 -0.002581 0.012114 1.928479 2.257177 -0.288165 0.377575 1.616422 -0.204668 1.911838 -0.000610 55 H 7.030855 13.836918 10.518269 0.119722 1.106128 0.79459280E+01 0.78349499E+02 1.806291 1.678885 -1.163725 2.339121 0.996403 3.568141 10.211724 0.466967 1.330236 -0.697848 -0.035474 -0.017617 -0.026175 0.047475 0.010857 0.003042 0.005175 0.007532 0.009795 -0.013513 0.000500 0.013013 1.854750 2.248320 0.263580 0.412263 1.573792 0.226115 1.742137 0.000448 56 H 6.698134 14.632641 12.643011 0.114518 1.259349 0.93369206E+01 0.96273851E+02 1.995475 1.839220 -1.377500 2.230612 0.993480 3.863148 11.468477 0.437227 1.358610 -0.691148 -0.041301 0.000195 0.013556 0.043470 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0.72030627E+04 7.593807 6.129828 0.114168 2.066241 0.999433 25.722574 72.482213 0.647358 0.430215 -1.051264 0.049925 -0.001879 -0.026144 0.056387 0.005158 0.011322 0.032594 -0.053228 -0.067766 -0.039750 -0.013638 0.053388 8.239035 10.542470 -0.428088 -0.830915 5.239592 -2.009020 8.935045 -0.000646 74 C 3.948196 9.910936 22.547821 0.545799 23.504719 0.26792545E+03 0.56738736E+04 7.652906 5.879262 -0.254479 1.967004 0.998615 23.428614 67.466665 0.597830 0.483797 -1.008255 -0.064177 -0.003232 0.045971 0.079009 0.005817 -0.014118 0.009177 -0.161211 -0.150958 -0.067849 -0.038608 0.106457 8.704380 12.933522 -0.455239 0.654188 4.754359 -0.558275 8.425258 -0.000458 75 C 7.505406 8.807141 26.509745 0.541799 24.268363 0.26624789E+03 0.55912740E+04 7.631759 5.749478 -0.135328 2.002693 0.999129 22.965539 64.406969 0.626440 0.465588 -1.024931 0.064656 0.007664 -0.051372 0.082935 0.025571 -0.005372 0.060689 -0.137126 -0.086271 -0.071241 -0.041065 0.112305 8.656380 12.150533 -1.321816 0.392572 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0.86408132E+04 7.941980 6.756940 -0.345713 1.906045 0.997081 27.692320 82.014085 0.586113 0.455041 -1.027737 0.037805 0.009976 -0.028597 0.048441 -0.006174 -0.003903 0.008026 -0.046103 -0.117470 -0.040235 -0.004068 0.044303 8.515570 10.836066 0.327451 0.143889 5.133110 -0.603144 9.577534 0.003457 150 C 3.932863 9.799473 6.195299 0.075293 25.177185 0.33498782E+03 0.74401002E+04 7.693206 6.279977 0.055332 2.051657 0.998648 26.054630 74.801333 0.624652 0.441487 -1.040103 0.051076 -0.002912 0.029115 0.058863 -0.004367 -0.002830 0.006560 -0.066675 -0.101633 -0.034727 -0.016367 0.051095 8.444577 11.805372 0.091428 0.793148 4.637204 -0.714993 8.891155 0.001071 151 C 5.519041 8.251373 12.496036 0.039456 27.711967 0.36105744E+03 0.81980461E+04 8.275728 6.579079 -0.232628 1.943572 0.997875 27.371502 80.323627 0.600049 0.449557 -1.031958 0.042000 -0.000851 0.027686 0.050311 -0.011112 -0.019191 0.046386 -0.092024 -0.087339 -0.056573 -0.026448 0.083021 9.036519 10.858660 0.219935 1.782607 5.463488 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17.106537 43.846102 -0.000238 160 I 1.873515 2.771718 30.424701 -0.243685 433.720884 0.17569506E+05 0.95174085E+06 34.940989 32.559437 1.449085 1.845300 0.999768 160.781875 522.771598 0.499714 0.226269 -1.356353 -0.175590 0.013012 0.059982 0.186008 -0.013170 -0.074360 -0.068631 0.045415 -0.682119 -0.256059 0.105049 0.151010 36.740635 37.142387 0.058745 -2.464507 47.681124 -6.169186 25.398393 0.000259 161 I 2.010053 6.961032 15.231361 -0.214988 470.720885 0.17945148E+05 0.97548239E+06 36.813386 32.796934 1.501709 1.861622 0.999787 159.214492 515.530497 0.501283 0.224776 -1.361053 0.192591 -0.004837 0.013188 0.193103 -0.018260 0.012624 0.157580 0.179622 -0.210710 -0.221599 0.094663 0.126937 40.280904 39.413883 -0.297871 0.109702 37.582427 17.106445 43.846402 -0.000045 162 I 1.959685 2.771718 14.449201 -0.243786 433.730790 0.17570041E+05 0.95177800E+06 34.941763 32.560167 1.449152 1.845309 0.999768 160.782395 522.777310 0.499702 0.226272 -1.356346 0.175566 0.013063 0.060114 0.186032 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-3.944360 6.625132 -0.228592 6.891532 -0.013950 217 O 0.170961 6.173823 6.613857 -0.532591 36.833008 0.57652576E+03 0.14135219E+05 8.809580 7.487832 0.234604 2.110445 0.998288 28.179239 75.355253 0.685011 0.364691 -1.131978 -0.012652 0.018902 -0.022572 0.032045 -0.007195 0.045444 -0.019555 -0.029154 0.140697 -0.057790 -0.014195 0.071984 9.303330 8.220207 -0.793576 1.355393 7.276917 -3.637856 12.412867 -0.056330 218 O 3.710538 5.670690 8.118749 -0.541978 37.285920 0.61992225E+03 0.15480445E+05 8.907809 7.790567 0.227127 2.105421 0.997802 28.584466 77.190862 0.668079 0.367140 -1.129870 0.011629 0.004872 0.031423 0.033858 0.002359 0.046258 -0.015021 -0.026555 0.179117 -0.062173 -0.017099 0.079271 9.190862 8.305256 -0.483073 1.488908 6.168017 -1.545991 13.099313 -0.057316 219 O 6.815430 7.025278 4.827796 -0.512758 33.985424 0.48016975E+03 0.11188301E+05 8.286371 6.757177 0.885159 2.353125 0.997480 26.517859 67.965445 0.737173 0.356588 -1.144289 0.006780 -0.018321 0.031733 0.037264 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9.345724 14.963418 -2.496740 -3.313114 6.485535 0.975853 6.588220 0.015516 228 O 2.924732 2.266418 10.083736 -0.511808 36.782008 0.53481605E+03 0.12784962E+05 8.763428 7.144322 0.690169 2.293963 0.994583 26.616137 68.797659 0.715916 0.357889 -1.144767 0.006066 -0.003632 -0.037636 0.038295 0.000587 -0.067487 -0.001481 -0.045432 -0.157930 -0.097638 0.047490 0.050147 10.101223 16.786906 -0.753307 -3.944366 6.625217 0.228593 6.891545 0.014049 229 O 4.004161 9.307177 9.361643 -0.532603 36.837987 0.57662229E+03 0.14138274E+05 8.810642 7.488682 0.234528 2.110377 0.998289 28.180729 75.362748 0.684937 0.364712 -1.131953 -0.012656 -0.018893 0.022599 0.032060 0.007219 -0.045460 -0.019561 -0.028985 0.140551 -0.057718 -0.014258 0.071976 9.304489 8.221334 0.793696 -1.355597 7.277750 -3.638369 12.414382 0.056207 230 O 7.543738 9.810310 7.856751 -0.541976 37.289884 0.62000535E+03 0.15483141E+05 8.908719 7.791321 0.227060 2.105362 0.997803 28.585599 77.197136 0.668012 0.367162 -1.129845 0.011639 -0.004849 -0.031429 0.033864 -0.002361 -0.046281 -0.015023 -0.026379 0.178957 -0.062102 -0.017152 0.079253 9.191837 8.306229 0.483165 -1.489081 6.168605 -1.546199 13.100676 0.057159 231 O 2.982230 8.455722 11.147704 -0.512729 33.984399 0.48014918E+03 0.11187701E+05 8.286231 6.757040 0.885241 2.353157 0.997480 26.517313 67.963661 0.737180 0.356589 -1.144289 0.006784 0.018327 -0.031721 0.037258 0.007874 -0.072455 0.025038 -0.057928 -0.128509 -0.103691 0.042363 0.061328 9.346188 14.964241 2.496917 -3.313374 6.485794 -0.975949 6.588530 0.015592 232 O 0.908468 10.006918 5.891764 -0.511826 36.782825 0.53482906E+03 0.12785359E+05 8.763603 7.144420 0.690299 2.293993 0.994584 26.616409 68.798738 0.715909 0.357891 -1.144765 -0.006083 -0.003619 0.037654 0.038313 -0.000584 -0.067461 0.001483 -0.045401 -0.157649 -0.097558 0.047456 0.050103 10.101477 16.787375 0.753351 -3.944547 6.625310 -0.228601 6.891745 0.014029 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.001009 The total net atomic charge of the unit cell is 0.000000 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 44065 The rms potential error without charges in kcal/mol is= 5.56484 The rms potential error with partial charges in kcal/mol is= 1.33375 The RRMSE value at monopole order= 0.23967 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.33642 The RRMSE value at monopole order with cloud penetration is= 0.24015 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.87432 The RRMSE value at dipole order= 0.15711 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.86816 The RRMSE value at dipole order with cloud penetration= 0.15601 ****************************************************** 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.