196 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.669000 0.000000 0.000000 }, { 7.334471 14.962991 0.000000 }, { 7.334498 5.494651 13.917597 }] Cu 13.601094 5.945155 13.255398 0.792114 Cu 15.736875 14.512487 0.662199 0.775249 Cu 8.402386 10.679325 6.296599 0.786218 Cu 20.935583 9.778317 7.620998 0.773314 Cu 14.668982 13.506374 13.138212 0.816441 Cu 14.668972 17.180089 7.738184 0.811844 Cu 14.668987 6.951268 0.779385 0.816060 Cu 14.668997 3.277553 6.179413 0.815175 H 12.958581 7.595325 2.467590 0.345908 H 14.105696 8.463699 2.673570 0.342131 H 14.375601 10.496489 1.436296 0.137789 H 11.116153 8.212988 1.185779 0.137262 H 18.465312 17.391758 13.466667 0.129689 H 16.379399 5.084321 6.158537 0.346501 H 15.232283 5.594792 6.890602 0.342970 H 14.962376 5.190431 9.235717 0.137433 H 18.221828 4.118878 7.203748 0.137222 H 25.541633 18.912373 11.231501 0.129999 H 16.379396 5.144500 0.800262 0.345776 H 15.232281 4.634029 0.068196 0.342054 H 22.296867 10.533041 11.640678 0.137661 H 10.887318 11.604594 13.672647 0.137082 H 10.872646 11.774090 9.644895 0.129582 H 12.958592 2.633496 4.491209 0.346414 H 14.105710 1.765122 4.285228 0.342901 H 21.710095 14.695323 5.522502 0.137310 H 18.450639 16.978824 5.773019 0.137128 H 18.465316 13.294705 7.409729 0.129853 H 16.379388 12.862317 11.450007 0.345989 H 15.232273 11.993943 11.244027 0.342161 H 14.962368 9.961153 12.481301 0.137605 H 18.221816 12.244654 12.731818 0.137112 H 10.872657 3.065884 0.450930 0.129730 H 12.958570 15.373321 7.759060 0.346375 H 14.105686 14.862850 7.026995 0.342817 H 14.375593 15.267211 4.681880 0.137722 H 11.116141 16.338764 6.713849 0.137193 H 3.796336 1.545269 2.686096 0.129827 H 12.958573 15.313142 13.117335 0.345906 H 14.105688 15.823613 13.849401 0.342087 H 7.041102 9.924601 2.276919 0.137506 H 18.450651 8.853048 0.244950 0.136992 H 18.465323 8.683552 4.272702 0.129578 H 16.379377 17.824146 9.426388 0.346257 H 15.232259 18.692520 9.632369 0.342758 H 7.627874 5.762319 8.395095 0.137567 H 10.887330 3.478818 8.144578 0.137013 H 10.872653 7.162937 6.507868 0.129719 H 10.558743 5.905577 13.313573 0.092545 H 8.730983 6.676300 12.180681 0.122110 H 9.078635 7.984824 10.257269 0.101766 H 11.133761 8.439305 9.589224 0.122111 H 12.924848 7.606091 10.813973 0.082756 H 18.779226 14.552065 0.604024 0.092889 H 20.606986 13.781342 1.736916 0.121768 H 20.259334 12.472818 3.660328 0.101592 H 18.204208 12.018337 4.328373 0.122033 H 16.413121 12.851551 3.103624 0.082802 H 11.444737 10.639747 6.354775 0.092560 H 13.272492 11.410470 5.221882 0.122115 H 12.924833 12.718994 3.298470 0.101804 H 10.869705 13.173475 2.630426 0.122117 H 9.078623 12.340261 3.855174 0.082670 H 17.893232 9.817895 7.562822 0.092564 H 16.065477 9.047172 8.695715 0.121773 H 16.413136 7.738648 10.619127 0.101537 H 18.468264 7.284167 11.287171 0.122106 H 20.259346 8.117381 10.062423 0.082587 C 16.848792 15.305152 13.692132 0.592552 C 12.877893 11.399019 0.443971 0.007574 C 13.504262 10.373865 1.137068 -0.222536 C 12.870564 9.183111 1.391760 0.289284 C 11.562089 9.003613 0.982582 -0.209558 C 10.912250 10.005164 0.271393 0.001780 C 11.569419 11.218608 0.009742 -0.146032 C 13.559999 12.715276 0.211547 0.594004 C 12.489157 18.355852 9.207882 0.589873 C 16.460082 4.598857 10.439590 0.006219 C 15.833715 4.867078 9.231542 -0.222407 C 16.467415 4.666713 8.030453 0.289602 C 17.775891 4.220207 8.013752 -0.210855 C 18.425729 3.926490 9.206490 0.002422 C 17.768558 4.128715 10.431239 -0.146923 C 15.777974 4.866022 11.749235 0.596052 C 12.489170 12.330611 11.668513 0.592485 C 9.125570 11.124615 10.436806 0.008308 C 23.168205 10.856394 11.644853 -0.222827 C 23.801906 11.056759 12.845942 0.289196 C 10.441380 11.503265 12.862643 -0.209571 C 11.091215 11.796982 11.669905 0.001801 C 10.434044 11.594757 10.445157 -0.146424 C 8.443461 10.857450 9.127160 0.593430 C 16.848788 15.381311 7.184264 0.589767 C 20.212392 13.792793 6.514827 0.006920 C 20.838756 14.817947 5.821731 -0.222845 C 20.205053 16.008701 5.567039 0.289572 C 18.896578 16.188199 5.976216 -0.210892 C 18.246744 15.186648 6.687405 0.002360 C 18.903918 13.973204 6.949056 -0.147200 C 20.894504 12.476536 6.747251 0.595502 C 12.489177 5.152490 0.225465 0.592578 C 16.460076 9.058623 13.473626 0.007508 C 15.833707 10.083777 12.780529 -0.222667 C 16.467405 11.274531 12.525837 0.289239 C 17.775880 11.454029 12.935015 -0.209527 C 18.425719 10.452478 13.646204 0.001665 C 10.434052 3.744383 -0.009742 -0.145800 C 15.777970 7.742366 13.706050 0.594075 C 16.848812 2.101790 4.709715 0.590072 C 12.877887 15.858785 3.478007 0.006223 C 13.504254 15.590564 4.686055 -0.222317 C 12.870554 15.790929 5.887144 0.289911 C 11.562078 16.237435 5.903845 -0.211179 C 10.912240 16.531152 4.711107 0.002150 C 4.234940 1.365936 3.486358 -0.147289 C 13.559995 15.591620 2.168362 0.596151 C 16.848799 8.127031 2.249084 0.592476 C 20.212399 9.333027 3.480791 0.008189 C 6.169764 9.601248 2.272744 -0.223102 C 5.536063 9.400883 1.071655 0.289223 C 18.896589 8.954377 1.054954 -0.209567 C 18.246754 8.660660 2.247692 0.001628 C 18.903925 8.862885 3.472440 -0.146048 C 20.894508 9.600192 4.790437 0.593568 C 12.489181 5.076331 6.733333 0.589981 C 9.125577 6.664849 7.402770 0.006964 C 8.499213 5.639695 8.095866 -0.222682 C 9.132916 4.448941 8.350558 0.289829 C 10.441391 4.269443 7.941381 -0.210976 C 11.091225 5.270994 7.230192 0.002131 C 10.434051 6.484438 6.968541 -0.147669 C 8.443465 7.981106 7.170346 0.595615 C 10.684895 6.423495 12.552281 0.072660 C 9.590586 6.876082 11.887020 -0.144663 C 9.806218 7.658167 10.737426 -0.035531 C 10.984138 7.922333 10.349125 -0.131632 C 12.062311 7.410096 11.102067 0.109222 C 18.653074 14.034147 1.365316 0.072309 C 19.747383 13.581560 2.030577 -0.145055 C 19.531751 12.799475 3.180171 -0.035941 C 18.353831 12.535309 3.568472 -0.131857 C 17.275658 13.047546 2.815530 0.108580 C 11.318582 11.157665 5.593482 0.072425 C 12.412888 11.610252 4.928221 -0.144747 C 12.197252 12.392337 3.778628 -0.035730 C 11.019330 12.656503 3.390327 -0.131669 C 9.941160 12.144266 4.143269 0.108978 C 18.019387 9.299977 8.324115 0.072340 C 16.925081 8.847390 8.989376 -0.145283 C 17.140717 8.065305 10.138969 -0.035987 C 18.318639 7.801139 10.527270 -0.132062 C 19.396809 8.313376 9.774328 0.108429 N 13.560009 8.117684 2.047279 -0.656409 N 15.777971 4.885193 6.798746 -0.658768 N 15.777966 5.343628 0.160052 -0.656309 N 13.560023 2.111137 4.911520 -0.658729 N 15.777960 12.339958 11.870318 -0.656364 N 13.559998 15.572449 7.118851 -0.658913 N 13.560003 15.114014 13.757545 -0.656289 N 15.777946 18.346505 9.006077 -0.658870 N 11.933226 6.688609 12.162588 -0.221637 N 17.404743 13.769033 1.755009 -0.219531 N 10.070250 11.422779 5.203790 -0.220494 N 19.267719 9.034863 8.713807 -0.219275 O 16.323644 14.198750 13.880019 -0.574154 O 20.287198 19.089440 13.518162 -0.514825 O 14.712983 12.834515 0.691705 -0.535093 O 16.267898 16.241947 13.120119 -0.600406 O 13.014307 18.124324 8.109784 -0.572691 O 23.719743 19.583687 12.791663 -0.513063 O 14.624990 5.356420 11.683823 -0.538711 O 13.070050 18.167807 10.289279 -0.600246 O 13.014320 12.562139 12.766612 -0.574166 O 9.050757 11.102776 8.084732 -0.513716 O 21.959479 10.367052 9.192573 -0.534281 O 13.070061 12.518656 10.587116 -0.600457 O 16.323636 16.487713 6.996376 -0.572719 O 20.287209 11.597023 7.358234 -0.512324 O 22.047487 12.357297 6.267094 -0.537510 O 16.267898 14.444516 7.756277 -0.600325 O 13.014325 6.258892 0.037578 -0.574287 O 9.050771 1.368202 0.399435 -0.511832 O 14.624986 7.623127 13.225892 -0.538249 O 13.070071 4.215695 0.797478 -0.600777 O 16.323662 2.333318 5.807813 -0.572358 O 5.618226 0.873955 1.125934 -0.515855 O 14.712979 15.101222 2.233774 -0.535908 O 16.267919 2.289835 3.628318 -0.599992 O 16.323649 7.895503 1.150985 -0.574260 O 20.287212 9.354866 5.832865 -0.511064 O 7.378490 10.090590 4.725024 -0.537009 O 16.267908 7.938986 3.330481 -0.600823 O 13.014333 3.969929 6.921221 -0.572360 O 9.050760 8.860619 6.559363 -0.514622 O 7.290482 8.100345 7.650503 -0.535249 O 13.070071 6.013126 6.161320 -0.600057 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 13.601094 5.945155 13.255398 0.792114 69.013958 0.11651575E+04 0.32549549E+05 14.179323 11.533864 1.296643 2.326082 0.994024 41.800869 102.874905 0.512094 0.428150 -1.137981 -0.061676 0.024719 -0.037031 0.076067 0.096410 -0.141863 0.055738 -0.172245 0.084835 -0.232394 0.109997 0.122397 17.331555 15.830561 1.719683 -2.528191 17.647190 -1.100672 18.516913 0.225734 2 Cu 15.736875 14.512487 0.662199 0.775249 69.967229 0.11846125E+04 0.33269941E+05 14.379438 11.689697 1.246021 2.307285 0.993720 42.044463 104.155212 0.504161 0.432575 -1.133708 0.063122 -0.025288 0.037901 0.077849 0.100624 -0.148124 0.058555 -0.180500 0.089130 -0.242940 0.115398 0.127542 17.584010 16.060741 1.745540 -2.567419 17.900990 -1.123918 18.790298 -0.238949 3 Cu 8.402386 10.679325 6.296599 0.786218 69.411788 0.11734435E+04 0.32848302E+05 14.246855 11.586985 1.274977 2.318629 0.993868 41.920248 103.368566 0.509971 0.429052 -1.137066 0.061127 0.025135 -0.036223 0.075369 -0.094846 0.139206 0.054550 -0.169390 0.082449 -0.228186 0.107935 0.120251 17.415672 15.910484 -1.725670 2.535980 17.730638 -1.109539 18.605894 -0.075670 4 Cu 20.935583 9.778317 7.620998 0.773314 70.060858 0.11865752E+04 0.33343712E+05 14.401009 11.706624 1.237118 2.304493 0.993663 42.068178 104.292679 0.503255 0.433111 -1.133192 -0.062504 -0.025702 0.037075 0.077084 -0.100444 0.147317 0.058090 -0.180330 0.087715 -0.241937 0.114920 0.127017 17.610909 16.088227 -1.746910 2.566242 17.928512 -1.127969 18.815988 0.084003 5 Cu 14.668982 13.506374 13.138212 0.816441 56.351138 0.89010887E+03 0.23424920E+05 12.832665 10.351662 0.995797 2.252729 0.995292 40.529332 99.252859 0.515541 0.451449 -1.114479 -0.000023 -0.037615 0.055286 0.066869 0.004994 0.003392 0.036443 0.070129 -0.127575 -0.067334 0.010217 0.057117 15.494393 20.841595 0.959702 0.652993 15.104684 5.785187 10.536900 0.682699 6 Cu 14.668972 17.180089 7.738184 0.811844 56.665175 0.89598967E+03 0.23623458E+05 12.890387 10.394857 0.993118 2.250615 0.995228 40.606622 99.602183 0.513689 0.452236 -1.113762 0.000025 0.037775 -0.055526 0.067157 -0.004758 -0.003230 0.037679 0.071131 -0.130677 -0.069186 0.011125 0.058060 15.567108 20.936157 -0.960572 -0.653351 15.179660 5.817997 10.585506 -0.683319 7 Cu 14.668987 6.951268 0.779385 0.816060 56.378945 0.89060625E+03 0.23441750E+05 12.837914 10.355454 0.994680 2.252321 0.995288 40.535129 99.281437 0.515369 0.451527 -1.114409 0.000007 0.037615 -0.055296 0.066877 0.004966 0.003366 0.036481 0.070105 -0.127680 -0.067384 0.010271 0.057114 15.501118 20.851133 0.960584 0.653525 15.111142 5.787948 10.541079 0.682121 8 Cu 14.668997 3.277553 6.179413 0.815175 56.418861 0.89152821E+03 0.23472289E+05 12.843673 10.360813 1.002426 2.254179 0.995257 40.554957 99.346062 0.515231 0.451527 -1.114399 -0.000026 -0.037931 0.055764 0.067442 -0.004802 -0.003284 0.036002 0.070139 -0.126997 -0.066824 0.009859 0.056965 15.507142 20.853451 -0.956194 -0.650365 15.121172 5.792502 10.546804 0.683593 9 H 12.958581 7.595325 2.467590 0.345908 0.525079 0.33467490E+01 0.26817316E+02 1.169195 1.148715 -1.024408 2.557760 0.999902 2.250819 5.974454 0.516989 1.478539 -0.673758 -0.023116 -0.016978 0.015795 0.032743 0.010188 0.000494 -0.009907 0.010157 0.002420 -0.016396 0.003017 0.013379 1.177370 1.184711 0.150716 -0.063564 1.243006 -0.119687 1.104394 0.001016 10 H 14.105696 8.463699 2.673570 0.342131 0.565129 0.36744393E+01 0.30489808E+02 1.269476 1.234306 -1.152758 2.473064 0.999790 2.550875 7.155849 0.474741 1.554840 -0.657674 0.011213 0.015883 0.018467 0.026815 0.012088 -0.001642 -0.002040 -0.014910 0.017747 -0.017168 0.004877 0.012291 1.285397 1.431060 0.060845 0.229389 1.166042 0.050920 1.259087 0.000954 11 H 14.375601 10.496489 1.436296 0.137789 0.968480 0.71256901E+01 0.68369979E+02 1.657149 1.593820 -1.004326 2.418954 0.998040 3.406710 9.615866 0.477512 1.336851 -0.697021 0.034907 0.004710 0.009985 0.036612 -0.001107 0.008552 -0.006143 0.012982 -0.012531 -0.012009 -0.001687 0.013696 1.676329 2.072413 0.112018 0.208974 1.590783 -0.017307 1.365791 0.000068 12 H 11.116153 8.212988 1.185779 0.137262 1.103430 0.82475616E+01 0.81210722E+02 1.737622 1.660799 -1.085342 2.378539 0.996992 3.375877 9.323004 0.495997 1.254122 -0.715825 -0.018615 -0.030683 0.008663 0.036919 0.003217 0.000092 -0.012686 -0.010115 -0.011812 -0.012641 -0.003095 0.015736 1.769212 1.755933 0.330929 0.029572 2.124749 -0.071252 1.426954 0.000114 13 H 18.465312 17.391758 13.466667 0.129689 1.147690 0.87110642E+01 0.87102258E+02 1.779827 1.702013 -1.381550 2.231507 0.994704 3.578942 10.015131 0.491204 1.247055 -0.715627 -0.017693 0.029285 -0.020931 0.040109 -0.006714 0.002064 -0.007419 -0.012104 0.003160 -0.009733 -0.003546 0.013280 1.797503 1.712776 -0.098092 0.206791 2.036751 -0.328658 1.642981 0.000292 14 H 16.379399 5.084321 6.158537 0.346501 0.525083 0.33424892E+01 0.26744440E+02 1.163124 1.142942 -1.021225 2.557067 0.999904 2.246513 5.936773 0.522316 1.465579 -0.676005 0.023212 0.008534 -0.021246 0.032604 -0.004209 -0.009302 -0.009395 0.011371 0.007097 -0.016398 0.002969 0.013429 1.171188 1.178630 0.003599 -0.162120 1.036363 -0.039613 1.298572 0.001110 15 H 15.232283 5.594792 6.890602 0.342970 0.564873 0.36743864E+01 0.30503857E+02 1.271592 1.236330 -1.158628 2.471538 0.999769 2.552695 7.173864 0.472956 1.559966 -0.656819 -0.010969 0.022622 0.007928 0.026361 -0.002917 -0.011841 -0.001965 -0.014551 0.017871 -0.017070 0.004851 0.012220 1.287565 1.433457 -0.236148 0.027993 1.283547 0.005256 1.145692 0.001025 16 H 14.962376 5.190431 9.235717 0.137433 0.969813 0.71390998E+01 0.68544115E+02 1.660084 1.596438 -1.007510 2.417621 0.998037 3.410623 9.636197 0.476527 1.338726 -0.696642 -0.034805 0.010904 0.000839 0.036483 -0.007523 0.004135 -0.004687 0.017052 -0.000717 -0.012062 -0.001669 0.013730 1.679379 2.076832 -0.236323 -0.027496 1.386438 0.064383 1.574867 0.000360 17 H 18.221828 4.118878 7.203748 0.137222 1.103980 0.82556424E+01 0.81339746E+02 1.741351 1.664145 -1.096229 2.374637 0.996858 3.376764 9.339368 0.494187 1.257947 -0.715020 0.018496 -0.003235 -0.031443 0.036622 -0.001115 -0.003002 -0.005556 0.007842 0.042770 -0.012537 -0.003274 0.015811 1.773126 1.759798 -0.149544 -0.298040 1.475247 0.186997 2.084332 -0.000305 18 H 25.541633 18.912373 11.231501 0.129999 1.146033 0.86967158E+01 0.86934363E+02 1.779216 1.701496 -1.378068 2.233385 0.994736 3.577050 10.012721 0.490831 1.248354 -0.715346 0.017877 -0.008500 0.034735 0.039979 0.000498 0.006809 -0.003784 -0.003592 0.030321 -0.009745 -0.003468 0.013212 1.796882 1.712245 -0.156230 0.166938 1.471189 -0.105421 2.207212 0.000257 19 H 16.379396 5.144500 0.800262 0.345776 0.525089 0.33468073E+01 0.26817915E+02 1.169246 1.148759 -1.024420 2.557760 0.999902 2.250804 5.974440 0.516956 1.478626 -0.673747 0.023119 -0.008455 0.021598 0.032749 0.004204 0.009297 -0.009380 0.011488 0.006410 -0.016397 0.003015 0.013382 1.177424 1.184770 -0.003785 0.163563 1.041353 -0.040074 1.306148 0.001112 20 H 15.232281 4.634029 0.068196 0.342054 0.565197 0.36749032E+01 0.30494074E+02 1.269500 1.234324 -1.152656 2.473107 0.999790 2.550818 7.155319 0.474780 1.554690 -0.657702 -0.011218 -0.023014 -0.007991 0.026821 0.002915 0.011851 -0.001971 -0.014743 0.018242 -0.017172 0.004879 0.012293 1.285422 1.431098 0.235737 -0.027636 1.281358 0.005409 1.143810 0.000992 21 H 22.296867 10.533041 11.640678 0.137661 0.967992 0.71212309E+01 0.68317989E+02 1.656856 1.593547 -1.004760 2.418905 0.998041 3.405651 9.612913 0.477441 1.337230 -0.696956 -0.034944 -0.011029 -0.000729 0.036651 0.007558 -0.004150 -0.004549 0.016975 -0.000591 -0.011999 -0.001690 0.013689 1.676027 2.072030 0.235456 0.027427 1.384081 0.064185 1.571969 -0.000012 22 H 10.887318 11.604594 13.672647 0.137082 1.103325 0.82465913E+01 0.81200125E+02 1.737718 1.660873 -1.085019 2.378739 0.996994 3.375635 9.322780 0.495900 1.254381 -0.715776 0.018620 0.003214 0.031740 0.036939 0.001269 0.002960 -0.005507 0.008015 0.042673 -0.012631 -0.003110 0.015741 1.769320 1.756021 0.149040 0.297006 1.472431 0.186328 2.079507 0.000268 23 H 10.872646 11.774090 9.644895 0.129582 1.147953 0.87140456E+01 0.87143492E+02 1.780463 1.702597 -1.382716 2.230961 0.994697 3.579790 10.019651 0.490971 1.247485 -0.715532 0.017745 0.008723 -0.034919 0.040129 -0.000556 -0.007049 -0.003882 -0.003207 0.029978 -0.009782 -0.003521 0.013303 1.798154 1.713392 0.156411 -0.167228 1.472035 -0.105565 2.209034 -0.000087 24 H 12.958592 2.633496 4.491209 0.346414 0.525192 0.33433632E+01 0.26753306E+02 1.163332 1.143130 -1.021262 2.557048 0.999904 2.246691 5.937541 0.522244 1.465679 -0.675990 -0.023210 0.016635 -0.015736 0.032604 -0.010198 -0.000499 -0.010018 0.009807 0.002367 -0.016402 0.002969 0.013432 1.171404 1.178846 -0.149540 0.062921 1.236401 -0.118542 1.098965 0.001170 25 H 14.105710 1.765122 4.285228 0.342901 0.564921 0.36747588E+01 0.30507466E+02 1.271636 1.236373 -1.158492 2.471586 0.999769 2.552691 7.173717 0.472963 1.559917 -0.656830 0.010974 -0.015677 -0.018130 0.026361 -0.012092 0.001630 -0.002007 -0.014663 0.017572 -0.017078 0.004846 0.012232 1.287608 1.433510 -0.060691 -0.229939 1.167916 0.050923 1.261397 0.001028 26 H 21.710095 14.695323 5.522502 0.137310 0.970269 0.71440302E+01 0.68608506E+02 1.661126 1.597405 -1.009190 2.416837 0.998027 3.412377 9.644745 0.476160 1.339424 -0.696498 0.034822 -0.004736 -0.009878 0.036504 0.001100 -0.008567 -0.006182 0.013229 -0.012289 -0.012054 -0.001731 0.013785 1.680447 2.078237 -0.112435 -0.209895 1.594485 -0.017384 1.368620 0.000021 27 H 18.450639 16.978824 5.773019 0.137128 1.103066 0.82461710E+01 0.81216120E+02 1.739819 1.662743 -1.096151 2.374706 0.996864 3.374621 9.329075 0.494637 1.257272 -0.715178 -0.018507 0.030431 -0.008552 0.036629 -0.003192 0.000123 -0.012696 -0.010211 -0.011408 -0.012501 -0.003294 0.015796 1.771536 1.758222 -0.331716 -0.029584 2.127871 -0.071399 1.428516 -0.000219 28 H 18.465316 13.294705 7.409729 0.129853 1.145253 0.86894698E+01 0.86846957E+02 1.778834 1.701145 -1.378221 2.233500 0.994740 3.575620 10.009032 0.490709 1.248880 -0.715245 -0.017888 -0.029224 0.020683 0.040022 0.006531 -0.002033 -0.007330 -0.012634 0.003365 -0.009772 -0.003465 0.013237 1.796488 1.711904 0.097928 -0.206578 2.035443 -0.328282 1.642118 0.000062 29 H 16.379388 12.862317 11.450007 0.345989 0.524969 0.33458476E+01 0.26808342E+02 1.169041 1.148567 -1.024491 2.557775 0.999902 2.250516 5.973494 0.517016 1.478557 -0.673754 0.023124 0.016971 -0.015802 0.032748 0.010185 0.000492 -0.009900 0.010151 0.002402 -0.016385 0.003009 0.013376 1.177215 1.184551 0.150688 -0.063549 1.242839 -0.119663 1.104254 0.000861 30 H 15.232273 11.993943 11.244027 0.342161 0.565027 0.36736424E+01 0.30481927E+02 1.269398 1.234235 -1.152625 2.473167 0.999791 2.550666 7.155408 0.474712 1.555000 -0.657649 -0.011202 -0.015894 -0.018474 0.026822 0.012083 -0.001642 -0.002036 -0.014911 0.017736 -0.017163 0.004877 0.012286 1.285318 1.430961 0.060835 0.229365 1.165978 0.050911 1.259016 0.000869 31 H 14.962368 9.961153 12.481301 0.137605 0.968771 0.71284157E+01 0.68402526E+02 1.657459 1.594107 -1.004467 2.418788 0.998038 3.407514 9.618519 0.477478 1.336821 -0.697026 -0.034895 -0.004708 -0.010011 0.036607 -0.001124 0.008561 -0.006137 0.012982 -0.012502 -0.011999 -0.001708 0.013706 1.676656 2.072812 0.112034 0.209022 1.591127 -0.017331 1.366028 0.000207 32 H 18.221816 12.244654 12.731818 0.137112 1.103400 0.82472418E+01 0.81207100E+02 1.737663 1.660830 -1.085168 2.378614 0.996995 3.375832 9.322970 0.495962 1.254217 -0.715809 0.018635 0.030669 -0.008683 0.036922 0.003211 0.000092 -0.012679 -0.010119 -0.011812 -0.012633 -0.003097 0.015730 1.769258 1.755971 0.330963 0.029569 2.124826 -0.071258 1.426977 0.000139 33 H 10.872657 3.065884 0.450930 0.129730 1.147760 0.87115888E+01 0.87107731E+02 1.779801 1.701987 -1.381777 2.231430 0.994696 3.578803 10.014348 0.491247 1.246943 -0.715652 0.017686 -0.029284 0.020908 0.040094 -0.006709 0.002065 -0.007430 -0.012100 0.003153 -0.009729 -0.003557 0.013286 1.797467 1.712714 -0.098132 0.206791 2.036725 -0.328677 1.642963 0.000267 34 H 12.958570 15.373321 7.759060 0.346375 0.525471 0.33456189E+01 0.26775185E+02 1.163544 1.143344 -1.020804 2.557039 0.999904 2.247629 5.939948 0.522326 1.465240 -0.676058 -0.023169 -0.008487 0.021256 0.032568 -0.004223 -0.009295 -0.009405 0.011403 0.007110 -0.016417 0.002988 0.013429 1.171617 1.179074 0.003604 -0.162205 1.036711 -0.039637 1.299066 -0.001093 35 H 14.105686 14.862850 7.026995 0.342817 0.565228 0.36773311E+01 0.30534313E+02 1.272078 1.236785 -1.158390 2.471496 0.999768 2.553811 7.177626 0.472894 1.559866 -0.656832 0.011017 -0.022568 -0.007892 0.026324 -0.002928 -0.011829 -0.001966 -0.014527 0.017920 -0.017058 0.004834 0.012224 1.288065 1.434044 -0.236289 0.028013 1.284044 0.005266 1.146107 -0.000986 36 H 14.375593 15.267211 4.681880 0.137722 0.969369 0.71350712E+01 0.68496140E+02 1.659599 1.596007 -1.007172 2.417903 0.998038 3.409611 9.632855 0.476580 1.338759 -0.696634 0.034804 -0.010865 -0.000824 0.036470 -0.007521 0.004115 -0.004676 0.017055 -0.000676 -0.012065 -0.001645 0.013710 1.678863 2.076120 -0.236212 -0.027492 1.386076 0.064355 1.574392 -0.000144 37 H 11.116141 16.338764 6.713849 0.137193 1.104275 0.82588062E+01 0.81380829E+02 1.741839 1.664607 -1.096728 2.374399 0.996849 3.377513 9.342802 0.494042 1.258164 -0.714971 -0.018443 0.003248 0.031469 0.036619 -0.001128 -0.003001 -0.005571 0.007888 0.042763 -0.012567 -0.003246 0.015813 1.773626 1.760315 -0.149599 -0.298105 1.475630 0.187057 2.084933 0.000180 38 H 3.796336 1.545269 2.686096 0.129827 1.145847 0.86947479E+01 0.86907499E+02 1.778854 1.701172 -1.377446 2.233587 0.994749 3.576769 10.010664 0.490948 1.248161 -0.715393 -0.017901 0.008510 -0.034743 0.039999 0.000473 0.006834 -0.003782 -0.003533 0.030255 -0.009720 -0.003494 0.013213 1.796520 1.711930 -0.156179 0.166867 1.470941 -0.105374 2.206690 0.000012 39 H 12.958573 15.313142 13.117335 0.345906 0.525006 0.33461501E+01 0.26811514E+02 1.169141 1.148658 -1.024539 2.557751 0.999902 2.250608 5.973925 0.516967 1.478657 -0.673739 -0.023122 0.008460 -0.021595 0.032750 0.004202 0.009295 -0.009374 0.011491 0.006411 -0.016390 0.003011 0.013379 1.177319 1.184660 -0.003780 0.163541 1.041268 -0.040065 1.306028 0.000930 40 H 14.105688 15.823613 13.849401 0.342087 0.565140 0.36745336E+01 0.30490867E+02 1.269525 1.234351 -1.152517 2.473193 0.999791 2.550827 7.155808 0.474714 1.554913 -0.657665 0.011210 0.023019 0.007998 0.026824 0.002914 0.011848 -0.001968 -0.014744 0.018259 -0.017170 0.004876 0.012294 1.285449 1.431122 0.235734 -0.027642 1.281379 0.005404 1.143845 0.000877 41 H 7.041102 9.924601 2.276919 0.137506 0.969075 0.71313871E+01 0.68439490E+02 1.657949 1.594554 -1.005832 2.418152 0.998029 3.408250 9.621797 0.477351 1.337013 -0.696988 0.034913 0.011040 0.000648 0.036623 0.007552 -0.004207 -0.004566 0.016936 -0.000709 -0.011964 -0.001762 0.013726 1.677156 2.073508 0.235673 0.027453 1.384897 0.064260 1.573064 -0.000127 42 H 18.450651 8.853048 0.244950 0.136992 1.103340 0.82466502E+01 0.81200278E+02 1.737696 1.660852 -1.085130 2.378670 0.996994 3.375644 9.322566 0.495919 1.254341 -0.715787 -0.018635 -0.003204 -0.031732 0.036939 0.001265 0.002959 -0.005512 0.008015 0.042665 -0.012631 -0.003110 0.015741 1.769298 1.756007 0.149043 0.297008 1.472417 0.186328 2.079471 0.000242 43 H 18.465323 8.683552 4.272702 0.129578 1.147121 0.87060029E+01 0.87043967E+02 1.779811 1.701992 -1.381968 2.231516 0.994699 3.577972 10.013840 0.490974 1.247749 -0.715486 -0.017703 -0.008704 0.034961 0.040143 -0.000549 -0.007012 -0.003884 -0.003169 0.030079 -0.009751 -0.003559 0.013311 1.797482 1.712725 0.156309 -0.167223 1.471533 -0.105541 2.208188 0.000086 44 H 16.379377 17.824146 9.426388 0.346257 0.525564 0.33463555E+01 0.26782618E+02 1.163727 1.143510 -1.020832 2.557029 0.999904 2.247744 5.940469 0.522260 1.465341 -0.676045 0.023170 -0.016660 0.015699 0.032571 -0.010195 -0.000513 -0.010031 0.009824 0.002347 -0.016417 0.002986 0.013431 1.171807 1.179265 -0.149612 0.062955 1.236828 -0.118603 1.099327 -0.001010 45 H 15.232259 18.692520 9.632369 0.342758 0.565259 0.36775550E+01 0.30536404E+02 1.272101 1.236806 -1.158224 2.471568 0.999768 2.553761 7.177333 0.472903 1.559824 -0.656841 -0.011021 0.015624 0.018096 0.026325 -0.012085 0.001616 -0.002020 -0.014661 0.017523 -0.017062 0.004828 0.012234 1.288086 1.434074 -0.060726 -0.230075 1.168328 0.050964 1.261857 -0.000954 46 H 7.627874 5.762319 8.395095 0.137567 0.968972 0.71319054E+01 0.68462966E+02 1.659739 1.596141 -1.007797 2.417783 0.998034 3.409344 9.634117 0.476308 1.339579 -0.696478 -0.034839 0.004774 0.009827 0.036512 0.001048 -0.008539 -0.006183 0.013159 -0.012400 -0.012064 -0.001660 0.013725 1.679004 2.076291 -0.112299 -0.209631 1.593116 -0.017341 1.367606 -0.000246 47 H 10.887330 3.478818 8.144578 0.137013 1.103191 0.82475611E+01 0.81234570E+02 1.740096 1.663005 -1.096132 2.374714 0.996861 3.374953 9.330767 0.494536 1.257456 -0.715140 0.018464 -0.030461 0.008559 0.036634 -0.003197 0.000114 -0.012699 -0.010175 -0.011460 -0.012521 -0.003266 0.015787 1.771817 1.758491 -0.331762 -0.029590 2.128240 -0.071431 1.428720 0.000304 48 H 10.872653 7.162937 6.507868 0.129719 1.146135 0.86975709E+01 0.86943198E+02 1.779203 1.701492 -1.378660 2.233012 0.994741 3.577257 10.012621 0.490880 1.248225 -0.715380 0.017947 0.029177 -0.020682 0.040014 0.006574 -0.002066 -0.007314 -0.012534 0.003389 -0.009771 -0.003458 0.013229 1.796872 1.712289 0.097905 -0.206625 2.035886 -0.328347 1.642440 -0.000379 49 H 10.558743 5.905577 13.313573 0.092545 1.226932 0.86622518E+01 0.85603967E+02 1.807813 1.656928 -0.905529 2.444417 0.998512 3.376348 9.081372 0.521477 1.188523 -0.731798 -0.007689 -0.025823 0.038144 0.046700 0.003867 -0.005720 -0.016127 0.015236 0.009995 -0.020293 0.002068 0.018225 1.882848 1.516921 0.005692 -0.008363 1.824811 -0.610448 2.306813 0.000007 50 H 8.730983 6.676300 12.180681 0.122110 0.993236 0.69047401E+01 0.63697426E+02 1.492121 1.421820 -0.767978 2.516392 0.999831 2.998203 7.488836 0.604726 1.097926 -0.755557 -0.034752 -0.007957 0.011099 0.037339 0.000720 -0.001204 -0.014377 0.023211 -0.000678 -0.021300 0.008889 0.012411 1.506118 1.923527 0.121385 -0.178410 1.273240 -0.061232 1.321587 -0.000013 51 H 9.078635 7.984824 10.257269 0.101766 1.009530 0.70846664E+01 0.67911814E+02 1.701233 1.584665 -0.918645 2.441592 0.997546 3.548490 10.027450 0.480721 1.329189 -0.697679 -0.027991 0.014859 -0.021646 0.038378 -0.000963 0.001477 -0.014635 0.022647 0.000948 -0.021362 0.008853 0.012509 1.775210 2.034694 -0.331924 0.487921 1.569959 -0.191252 1.720976 -0.000131 52 H 11.133761 8.439305 9.589224 0.122111 1.036905 0.75624204E+01 0.72769441E+02 1.662479 1.588847 -0.744635 2.533098 0.999806 3.255871 8.849750 0.508491 1.251799 -0.717120 0.000544 0.020995 -0.030802 0.037280 0.000985 -0.001377 -0.017115 0.016884 0.010845 -0.021783 0.006311 0.015473 1.682709 1.398096 0.013423 -0.019725 1.670353 -0.391768 1.979677 -0.000109 53 H 12.924848 7.606091 10.813973 0.082756 1.155906 0.82474174E+01 0.80717415E+02 1.747495 1.624260 -0.888752 2.443790 0.998750 3.419130 9.228967 0.521714 1.199566 -0.728236 0.042533 0.008962 -0.013304 0.045458 0.004151 -0.006205 -0.012299 0.020002 -0.000729 -0.018270 0.001606 0.016665 1.796970 2.469359 0.136743 -0.201011 1.432909 -0.070589 1.488643 0.000153 54 H 18.779226 14.552065 0.604024 0.092889 1.226580 0.86594471E+01 0.85567525E+02 1.807209 1.656457 -0.904882 2.444707 0.998520 3.375857 9.078966 0.521658 1.188233 -0.731858 0.007630 0.025795 -0.038104 0.046643 0.003852 -0.005685 -0.016138 0.015274 0.009975 -0.020316 0.002117 0.018199 1.882183 1.516507 0.005657 -0.008316 1.824170 -0.610066 2.305874 0.000158 55 H 20.606986 13.781342 1.736916 0.121768 0.993893 0.69106361E+01 0.63766049E+02 1.492867 1.422498 -0.768353 2.516114 0.999829 2.999459 7.493050 0.604530 1.098036 -0.755531 0.034742 0.007953 -0.011107 0.037332 0.000720 -0.001204 -0.014392 0.023206 -0.000671 -0.021313 0.008901 0.012412 1.506886 1.924598 0.121461 -0.178528 1.273833 -0.061286 1.322226 0.000042 56 H 20.259334 12.472818 3.660328 0.101592 1.009584 0.70852371E+01 0.67918773E+02 1.701322 1.584754 -0.918433 2.441651 0.997542 3.548869 10.028689 0.480696 1.329231 -0.697672 0.027971 -0.014873 0.021650 0.038370 -0.000972 0.001485 -0.014652 0.022624 0.001000 -0.021370 0.008851 0.012519 1.775304 2.034782 -0.331934 0.487934 1.570048 -0.191262 1.721080 -0.000072 57 H 18.204208 12.018337 4.328373 0.122033 1.037025 0.75636342E+01 0.72784839E+02 1.662700 1.589047 -0.744579 2.533115 0.999806 3.256191 8.851163 0.508418 1.251914 -0.717095 -0.000545 -0.021000 0.030808 0.037288 0.000985 -0.001380 -0.017123 0.016870 0.010880 -0.021786 0.006297 0.015489 1.682949 1.398290 0.013406 -0.019705 1.670581 -0.391840 1.979976 -0.000060 58 H 16.413121 12.851551 3.103624 0.082802 1.156153 0.82498492E+01 0.80746035E+02 1.747572 1.624370 -0.888807 2.443679 0.998750 3.419647 9.230216 0.521766 1.199375 -0.728276 -0.042482 -0.008918 0.013258 0.045388 0.004124 -0.006167 -0.012313 0.020003 -0.000714 -0.018284 0.001659 0.016625 1.797033 2.469355 0.136692 -0.200943 1.432999 -0.070596 1.488744 0.000073 59 H 11.444737 10.639747 6.354775 0.092560 1.227476 0.86677725E+01 0.85679999E+02 1.809031 1.657988 -0.906134 2.444160 0.998506 3.377687 9.088825 0.521012 1.189287 -0.731613 0.007666 -0.025991 0.038024 0.046692 -0.003861 0.005647 -0.016087 0.015256 0.010399 -0.020266 0.002086 0.018180 1.884149 1.517920 -0.005651 0.008306 1.826028 -0.611027 2.308498 -0.000294 60 H 13.272492 11.410470 5.221882 0.122115 0.994862 0.69198506E+01 0.63880293E+02 1.494613 1.424061 -0.769017 2.515875 0.999828 3.000980 7.501612 0.603732 1.098985 -0.755274 0.034713 -0.007372 0.011443 0.037286 -0.000805 0.001044 -0.014309 0.023232 -0.000446 -0.021246 0.008928 0.012318 1.508678 1.927244 -0.121680 0.178864 1.275156 -0.061398 1.323634 -0.000081 61 H 12.924833 12.718994 3.298470 0.101804 1.009422 0.70838934E+01 0.67903082E+02 1.701158 1.584616 -0.918700 2.441581 0.997544 3.548473 10.027560 0.480708 1.329251 -0.697665 0.027978 0.014681 -0.021776 0.038373 0.001022 -0.001446 -0.014722 0.022420 0.000356 -0.021360 0.008848 0.012512 1.775126 2.034525 0.331900 -0.487853 1.569920 -0.191253 1.720933 0.000064 62 H 10.869705 13.173475 2.630426 0.122117 1.037002 0.75633033E+01 0.72780860E+02 1.662681 1.589017 -0.744794 2.533060 0.999806 3.255939 8.850430 0.508421 1.251921 -0.717094 -0.000545 0.020946 -0.030842 0.037286 -0.000923 0.001423 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0.82498409E+01 0.80746542E+02 1.747686 1.624477 -0.889284 2.443491 0.998747 3.419589 9.230320 0.521693 1.199535 -0.728246 0.042504 -0.009054 0.013163 0.045407 -0.004229 0.006102 -0.012285 0.020086 -0.000556 -0.018288 0.001654 0.016634 1.797150 2.469513 -0.136707 0.200931 1.433094 -0.070603 1.488843 -0.000148 69 C 16.848792 15.305152 13.692132 0.592552 23.350796 0.24803466E+03 0.51183008E+04 7.525706 5.574281 -0.017979 2.049398 0.999575 22.256212 61.911392 0.631824 0.469782 -1.022442 -0.051931 -0.025215 -0.011350 0.058834 -0.016275 -0.064018 0.033816 -0.019649 0.203264 -0.072866 -0.034730 0.107596 8.926167 12.468174 2.611848 2.424187 9.146282 -0.361008 5.164046 0.001123 70 C 12.877893 11.399019 0.443971 0.007574 38.071764 0.42425361E+03 0.98394694E+04 9.807495 6.815675 -0.005641 2.005487 0.999396 26.860748 74.843892 0.643186 0.410604 -1.075976 -0.004200 -0.041359 0.006270 0.042042 -0.009874 0.005062 -0.002583 0.017747 0.005721 -0.014235 -0.000582 0.014817 12.595981 12.330406 5.261345 0.917028 18.868999 -2.847104 6.588539 -0.001709 71 C 13.504262 10.373865 1.137068 -0.222536 35.626845 0.47473064E+03 0.11449882E+05 9.501976 7.352493 -0.085792 1.939277 0.998822 30.801125 90.739191 0.594702 0.427025 -1.053763 0.002543 0.032922 -0.021259 0.039272 -0.017754 0.013893 0.009475 0.065324 0.048374 -0.047789 0.011769 0.036019 10.908065 9.555924 1.281561 1.108231 16.918545 -2.960719 6.249727 0.009517 72 C 12.870564 9.183111 1.391760 0.289284 29.262906 0.33777641E+03 0.74613416E+04 8.458026 6.264958 0.038156 2.042290 0.999259 24.383582 68.121606 0.636327 0.435751 -1.051377 0.051407 -0.078646 0.034937 0.100242 -0.022162 0.042305 -0.054224 -0.028912 -0.075302 -0.069727 -0.012636 0.082363 9.920963 10.908007 -0.581116 2.269474 13.114125 -2.353918 5.740757 -0.002067 73 C 11.562089 9.003613 0.982582 -0.209558 33.742841 0.46359108E+03 0.11105950E+05 9.133984 7.246517 -0.069699 1.945938 0.999004 30.486266 89.270129 0.601909 0.424771 -1.056021 -0.027941 0.002994 -0.020161 0.034585 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2.063827 0.999582 22.080539 61.762898 0.626513 0.475635 -1.016947 0.029690 0.046301 -0.019065 0.058213 -0.038288 -0.052032 0.050734 0.040188 0.227211 -0.083744 -0.036825 0.120569 9.340244 8.794227 3.680219 0.411526 13.640191 -2.341379 5.586315 0.000463 77 C 12.489157 18.355852 9.207882 0.589873 23.390792 0.24851056E+03 0.51305331E+04 7.533378 5.579123 -0.018814 2.048841 0.999582 22.280565 61.991899 0.631641 0.469698 -1.022498 0.050478 -0.018664 -0.019361 0.057194 0.066402 -0.008425 -0.007051 -0.121964 -0.108137 -0.072789 -0.036058 0.108848 8.936244 12.484035 -3.218780 -1.542599 5.459923 1.098269 8.864776 -0.001529 78 C 16.460082 4.598857 10.439590 0.006219 38.097260 0.42461874E+03 0.98497330E+04 9.809945 6.817264 -0.003573 2.005961 0.999341 26.875010 74.882437 0.643322 0.410442 -1.076118 0.004775 -0.009413 -0.041928 0.043236 -0.001374 0.010946 -0.006472 0.010084 -0.020909 -0.014718 -0.000576 0.015295 12.599251 12.333209 -2.785673 -4.557384 6.301039 2.115382 19.163504 -0.002775 79 C 15.833715 4.867078 9.231542 -0.222407 35.587818 0.47411411E+03 0.11430922E+05 9.493010 7.345875 -0.085244 1.939632 0.998826 30.783336 90.660825 0.595213 0.426811 -1.053930 -0.001977 -0.008563 0.038396 0.039389 -0.006849 0.021890 -0.012377 0.008807 -0.117913 -0.047683 0.011511 0.036172 10.897197 9.550432 -1.501313 -0.783109 5.660985 1.479251 17.480173 0.010311 80 C 16.467415 4.666713 8.030453 0.289602 29.246383 0.33755237E+03 0.74550415E+04 8.454823 6.262849 0.039635 2.042843 0.999299 24.374249 68.085948 0.636448 0.435747 -1.051396 -0.051318 0.004287 -0.086905 0.101016 -0.031400 0.036766 -0.021898 0.053009 0.171143 -0.069797 -0.013131 0.082928 9.917012 10.907942 -1.897967 1.371829 5.125663 0.799501 13.717431 -0.002252 81 C 17.775891 4.220207 8.013752 -0.210855 33.761321 0.46387604E+03 0.11114592E+05 9.136788 7.247623 -0.076154 1.944106 0.999027 30.498119 89.314976 0.601997 0.424640 -1.056093 0.027674 -0.017318 0.009461 0.033989 0.027178 -0.013281 -0.006138 -0.050535 0.063397 -0.049054 0.013509 0.035545 10.134904 13.496983 -2.914992 1.043903 5.928170 0.343889 10.979560 0.009310 82 C 18.425729 3.926490 9.206490 0.002422 37.893926 0.43546119E+03 0.10163836E+05 9.756577 6.912383 -0.004120 2.002210 0.999320 27.058887 75.596913 0.637765 0.411469 -1.075581 -0.044026 0.014454 -0.004899 0.046596 0.009232 -0.001933 0.000158 -0.007510 0.062268 -0.020414 -0.000454 0.020868 12.065527 16.950154 -4.721034 -2.297102 6.846685 1.265176 12.399742 -0.010244 83 C 17.768558 4.128715 10.431239 -0.146923 36.073572 0.47113271E+03 0.11364536E+05 9.678069 7.386173 -0.240535 1.884724 0.999254 30.812344 91.381264 0.584751 0.434237 -1.047234 -0.005509 -0.005498 -0.013799 0.015843 0.023856 0.019284 -0.007694 -0.062510 -0.009075 -0.047479 0.006615 0.040864 11.413597 13.922220 -3.605596 -4.427878 6.674169 1.751260 13.644403 0.011383 84 C 15.777974 4.866022 11.749235 0.596052 23.013239 0.24154881E+03 0.49634630E+04 7.552534 5.538084 -0.000495 2.064478 0.999565 22.061704 61.723373 0.626009 0.476152 -1.016561 -0.029045 -0.000836 0.049466 0.057369 0.061663 0.016940 -0.008633 -0.108182 -0.222955 -0.083628 -0.035560 0.119188 9.337849 8.788647 -1.732435 -3.268710 5.071323 1.039331 14.153578 0.000287 85 C 12.489170 12.330611 11.668513 0.592485 23.348826 0.24801366E+03 0.51177407E+04 7.525311 5.574057 -0.017813 2.049478 0.999575 22.254753 61.905845 0.631837 0.469784 -1.022445 0.051906 0.019810 0.019301 0.058815 -0.065516 0.008356 -0.006658 -0.122155 -0.104299 -0.072854 -0.034726 0.107579 8.925688 12.467332 3.213627 1.539396 5.454067 1.096575 8.855666 0.001240 86 C 9.125570 11.124615 10.436806 0.008308 38.063927 0.42413478E+03 0.98364452E+04 9.808238 6.816077 -0.004997 2.005657 0.999403 26.855419 74.838476 0.642947 0.410768 -1.075823 0.003604 0.009168 0.039835 0.041035 0.001104 -0.010409 -0.005587 0.009492 -0.018123 -0.013364 -0.000849 0.014213 12.597149 12.331433 2.785309 4.557615 6.300030 2.115568 19.159983 -0.001988 87 C 23.168205 10.856394 11.644853 -0.222827 35.619232 0.47461795E+03 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0.11281150E+05 8.797972 7.090368 0.116875 2.073832 0.998507 27.117181 73.572418 0.656576 0.394837 -1.098572 0.129528 0.047229 -0.069274 0.154295 -0.039826 0.058590 0.016443 -0.048940 0.021469 -0.087796 0.031838 0.055957 9.776427 12.061694 0.843815 -1.240281 7.231590 -3.551687 10.035996 -0.000359 164 N 19.267719 9.034863 8.713807 -0.219275 34.235435 0.47652943E+03 0.11252983E+05 8.788097 7.082446 0.118692 2.074803 0.998508 27.089812 73.473815 0.657083 0.394737 -1.098666 -0.129088 -0.047021 0.069008 0.153743 -0.039788 0.058503 0.016357 -0.048753 0.021391 -0.087626 0.031694 0.055932 9.765547 12.048222 0.843378 -1.239713 7.223643 -3.547794 10.024776 -0.000166 165 O 16.323644 14.198750 13.880019 -0.574154 38.043196 0.53534221E+03 0.12876471E+05 9.044780 7.160786 0.285991 2.128009 0.997756 28.058642 74.165908 0.708956 0.359187 -1.137000 0.013543 0.053744 -0.010207 0.056356 0.025349 -0.015035 0.038262 -0.006728 -0.001793 -0.053078 0.011335 0.041744 10.746626 13.289314 5.871871 1.341232 13.171276 1.380107 5.779287 0.065842 166 O 20.287198 19.089440 13.518162 -0.514825 34.958221 0.51084064E+03 0.12148047E+05 8.556731 7.015992 0.318489 2.150907 0.998865 27.258358 71.718233 0.712789 0.361347 -1.134926 0.020892 -0.007523 0.000780 0.022219 -0.039793 -0.031346 0.000152 -0.065940 0.101392 -0.075983 0.024586 0.051397 9.926770 6.692107 0.500416 0.331193 15.398911 -4.140001 7.689290 0.015208 167 O 14.712983 12.834515 0.691705 -0.535093 35.685487 0.54451533E+03 0.13149561E+05 8.662118 7.241478 0.247695 2.119121 0.998448 27.789297 73.540660 0.702311 0.361140 -1.135745 -0.009929 0.011005 -0.024131 0.028319 0.021966 -0.007062 0.047747 0.073715 0.049469 -0.076040 0.031858 0.044182 9.885825 13.001114 4.621977 1.163117 10.415020 0.043848 6.241341 -0.018069 168 O 16.267898 16.241947 13.120119 -0.600406 28.073355 0.43884804E+03 0.99862419E+04 7.038678 6.280748 0.835975 2.288354 0.999825 27.682141 69.845531 0.798506 0.337085 -1.161860 0.013464 -0.013833 0.011078 0.022257 -0.076061 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11.102776 8.084732 -0.513716 34.929722 0.51031564E+03 0.12132415E+05 8.551767 7.012040 0.318329 2.151252 0.998851 27.243869 71.670274 0.713044 0.361311 -1.134957 -0.020763 0.002142 0.006772 0.021945 -0.044134 -0.025586 -0.006197 -0.080904 0.057426 -0.076475 0.025366 0.051109 9.920742 6.688303 0.491526 0.343424 5.897229 -0.390157 17.176695 -0.007101 175 O 21.959479 10.367052 9.192573 -0.534281 35.642438 0.54371044E+03 0.13125763E+05 8.657548 7.237987 0.249921 2.120108 0.998443 27.763442 73.469064 0.702182 0.361326 -1.135556 0.009397 0.018304 -0.019813 0.028564 0.001726 0.024047 0.013942 -0.011629 -0.204803 -0.075431 0.031600 0.043832 9.880283 12.993757 2.777828 3.868735 6.830737 1.456663 9.816357 0.005380 176 O 13.070061 12.518656 10.587116 -0.600457 28.070278 0.43879122E+03 0.99845791E+04 7.038042 6.280252 0.836227 2.288450 0.999825 27.680734 69.839628 0.798559 0.337076 -1.161874 -0.013468 -0.005234 0.016910 0.022243 -0.057799 -0.058939 -0.035457 -0.036954 0.035331 -0.106373 0.047637 0.058736 7.313080 7.828675 0.797792 -1.709533 4.950247 -0.782503 9.160318 0.001913 177 O 16.323636 16.487713 6.996376 -0.572719 37.943163 0.53360397E+03 0.12823552E+05 9.027207 7.147507 0.289237 2.129578 0.997760 28.021378 74.022554 0.709897 0.359022 -1.137191 0.013294 -0.054312 0.011453 0.057077 -0.025417 0.014731 0.038078 -0.006308 0.000590 -0.052808 0.011189 0.041619 10.724925 13.260514 -5.859257 -1.337608 13.145599 1.375784 5.768663 -0.065912 178 O 20.287209 11.597023 7.358234 -0.512324 34.863507 0.50904806E+03 0.12096254E+05 8.547495 7.007669 0.326228 2.154216 0.998885 27.192829 71.547118 0.712516 0.361759 -1.134465 0.023245 0.004747 -0.000678 0.023734 0.037381 0.031169 -0.000567 -0.066617 0.092891 -0.073524 0.024789 0.048736 9.916598 6.683752 -0.499226 -0.330393 15.384618 -4.137272 7.681425 0.003687 179 O 22.047487 12.357297 6.267094 -0.537510 35.751016 0.54583738E+03 0.13188194E+05 8.667653 7.246747 0.257517 2.121416 0.998447 27.831921 73.648712 0.702635 0.360790 -1.136131 -0.010103 -0.008903 0.023134 0.026768 -0.021081 0.007008 0.048436 0.078315 0.052600 -0.078081 0.033471 0.044609 9.891765 13.007293 -4.622629 -1.164298 10.422336 0.042811 6.245667 -0.006386 180 O 16.267898 14.444516 7.756277 -0.600325 28.095730 0.43928990E+03 0.99990825E+04 7.043206 6.284661 0.830830 2.286470 0.999823 27.690334 69.882117 0.798093 0.337166 -1.161759 0.013911 0.015220 -0.012037 0.023876 0.076185 0.031666 -0.025816 -0.011507 0.109648 -0.106316 0.047592 0.058725 7.318602 7.835386 1.297175 -1.370892 8.063577 -2.011001 6.056844 -0.003033 181 O 13.014325 6.258892 0.037578 -0.574287 38.045319 0.53536646E+03 0.12877225E+05 9.045193 7.160985 0.286363 2.128128 0.997756 28.058858 74.167441 0.708940 0.359191 -1.136995 -0.013527 -0.053789 0.010151 0.056386 0.025353 -0.014998 0.038304 -0.006813 -0.001695 -0.053084 0.011265 0.041819 10.747227 13.290077 5.872463 1.341504 13.172068 1.380278 5.779537 0.066006 182 O 9.050771 1.368202 0.399435 -0.511832 34.861285 0.50902081E+03 0.12094665E+05 8.543845 7.005016 0.317999 2.151493 0.998868 27.203807 71.558155 0.713073 0.361505 -1.134737 -0.022459 0.006115 -0.001098 0.023303 -0.038332 -0.031300 -0.000203 -0.067661 0.097547 -0.075097 0.025023 0.050074 9.911849 6.680512 0.497628 0.330456 15.376536 -4.135132 7.678498 -0.016535 183 O 14.624986 7.623127 13.225892 -0.538249 35.790947 0.54658335E+03 0.13211181E+05 8.675812 7.253257 0.248511 2.118598 0.998447 27.848506 73.714705 0.702069 0.360945 -1.135970 0.010081 -0.009013 0.023416 0.027040 0.020685 -0.007076 0.048345 0.076410 0.053552 -0.077264 0.032595 0.044669 9.901622 13.019718 4.628286 1.164537 10.433735 0.042389 6.251412 0.016372 184 O 13.070071 4.215695 0.797478 -0.600777 28.079255 0.43896585E+03 0.99895960E+04 7.039528 6.281491 0.835361 2.288050 0.999825 27.686359 69.858595 0.798478 0.337075 -1.161869 -0.013493 0.013806 -0.011226 0.022331 -0.076035 -0.032122 -0.025625 -0.012124 0.109967 -0.106354 0.047615 0.058739 7.314639 7.830222 -1.297439 1.370223 8.059957 -2.010001 6.053740 0.002992 185 O 16.323662 2.333318 5.807813 -0.572358 37.956114 0.53387901E+03 0.12832000E+05 9.029942 7.150202 0.288186 2.129292 0.997753 28.025252 74.041598 0.709626 0.359108 -1.137107 0.013804 -0.009603 -0.054508 0.057043 0.004453 -0.029075 0.028810 -0.029782 -0.069630 -0.052800 0.011231 0.041569 10.727501 13.263591 -3.395670 -4.958852 7.705408 3.525204 11.213504 0.066970 186 O 5.618226 0.873955 1.125934 -0.515855 35.000985 0.51159210E+03 0.12170684E+05 8.564513 7.021686 0.279188 2.137880 0.998673 27.272613 71.775490 0.712401 0.361402 -1.134855 0.021268 0.001899 0.006738 0.022391 0.043506 0.025710 -0.005853 -0.079610 0.053874 -0.075160 0.024253 0.050907 9.936775 6.698072 -0.492329 -0.346261 5.905748 -0.390512 17.206504 0.015288 187 O 14.712979 15.101222 2.233774 -0.535908 35.678794 0.54440924E+03 0.13145931E+05 8.659569 7.239527 0.257227 2.121658 0.998474 27.789655 73.530800 0.702610 0.361016 -1.135879 -0.010451 0.018330 -0.018621 0.028141 -0.001278 -0.022564 0.013985 -0.011493 -0.208903 -0.076088 0.032206 0.043881 9.882629 12.996914 -2.778789 -3.869694 6.832547 1.457118 9.818427 -0.017810 188 O 16.267919 2.289835 3.628318 -0.599992 28.075558 0.43888180E+03 0.99873663E+04 7.039595 6.281442 0.832038 2.287025 0.999823 27.681493 69.848896 0.798363 0.337134 -1.161799 0.014138 -0.005766 0.018149 0.023717 0.057581 0.059282 -0.035652 -0.036614 0.035440 -0.106523 0.047729 0.058793 7.314858 7.831290 -0.798103 1.710143 4.951411 -0.783160 9.161874 0.003462 189 O 16.323649 7.895503 1.150985 -0.574260 38.040635 0.53529524E+03 0.12875065E+05 9.044502 7.160516 0.286480 2.128189 0.997755 28.057078 74.161094 0.708963 0.359192 -1.136996 0.013554 0.010239 0.053740 0.056361 -0.004631 0.029061 0.029409 -0.029137 -0.069175 -0.053040 0.011292 0.041748 10.746376 13.289065 3.403782 4.969108 7.718540 3.532604 11.231521 0.066155 190 O 20.287212 9.354866 5.832865 -0.511064 34.837445 0.50858853E+03 0.12082508E+05 8.543008 7.004468 0.319438 2.152204 0.998863 27.183543 71.512423 0.712690 0.361755 -1.134477 0.022852 -0.001160 -0.005264 0.023479 -0.043048 -0.023135 -0.004955 -0.079118 0.061434 -0.074376 0.025210 0.049166 9.910816 6.680189 0.490238 0.341916 5.891137 -0.390412 17.161123 0.005137 191 O 7.378490 10.090590 4.725024 -0.537009 35.734235 0.54551734E+03 0.13178505E+05 8.664956 7.244704 0.249727 2.119416 0.998433 27.826956 73.629659 0.702724 0.360798 -1.136127 -0.009514 -0.018362 0.017149 0.026866 0.001273 0.022527 0.012975 -0.012112 -0.215945 -0.078027 0.033190 0.044837 9.888445 13.002724 2.779418 3.870578 6.836194 1.457341 9.826418 -0.007919 192 O 16.267908 7.938986 3.330481 -0.600823 28.076059 0.43890322E+03 0.99877856E+04 7.038986 6.281050 0.835656 2.288183 0.999825 27.684121 69.850947 0.798507 0.337075 -1.161872 0.013520 0.005301 -0.016899 0.022282 -0.057799 -0.058906 -0.035418 -0.036904 0.035646 -0.106336 0.047609 0.058727 7.314057 7.829588 0.797877 -1.709700 4.950810 -0.782558 9.161772 0.002757 193 O 13.014333 3.969929 6.921221 -0.572360 37.929440 0.53344418E+03 0.12818576E+05 9.024677 7.146365 0.288657 2.129485 0.997756 28.019289 74.010445 0.709974 0.359015 -1.137212 -0.013805 0.054184 -0.011030 0.056993 -0.025439 0.014809 0.037941 -0.006515 0.000793 -0.052748 0.011213 0.041535 10.720929 13.254339 -5.855456 -1.336047 13.141345 1.374854 5.767102 0.067179 194 O 9.050760 8.860619 6.559363 -0.514622 34.943088 0.51056438E+03 0.12139681E+05 8.553381 7.013174 0.325709 2.153470 0.998871 27.250416 71.689054 0.713082 0.361252 -1.135015 -0.021189 -0.006521 0.000354 0.022172 0.040067 0.031289 -0.000527 -0.065090 0.098937 -0.075678 0.025027 0.050651 9.922813 6.689596 -0.500035 -0.331210 15.392711 -4.138489 7.686132 -0.005882 195 O 7.290482 8.100345 7.650503 -0.535249 35.668391 0.54420119E+03 0.13140658E+05 8.661816 7.241277 0.256972 2.121774 0.998461 27.772860 73.504060 0.702015 0.361328 -1.135547 0.009985 0.011347 -0.024028 0.028387 -0.022646 0.007187 0.047122 0.072990 0.046727 -0.075404 0.031831 0.043573 9.885450 13.000130 -4.621480 -1.163568 10.415222 0.043846 6.240997 0.004140 196 O 13.070071 6.013126 6.161320 -0.600057 28.076706 0.43891065E+03 0.99881858E+04 7.039854 6.281735 0.832042 2.287029 0.999823 27.681489 69.849423 0.798328 0.337143 -1.161792 -0.014152 -0.014753 0.012030 0.023720 0.076262 0.031781 -0.025832 -0.011724 0.109938 -0.106483 0.047700 0.058783 7.315124 7.831820 1.297275 -1.370274 8.059285 -2.009942 6.054267 0.003246 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.984773 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= 88425 The rms potential error without charges in kcal/mol is= 2.33329 The rms potential error with partial charges in kcal/mol is= 0.99923 The RRMSE value at monopole order= 0.42825 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.99799 The RRMSE value at monopole order with cloud penetration is= 0.42772 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.66524 The RRMSE value at dipole order= 0.28511 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.66021 The RRMSE value at dipole order with cloud penetration= 0.28295 ****************************************************** 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.