158 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.012400 0.000000 0.000000 }, { 0.000000 14.190800 0.000000 }, { -4.598803 0.000000 21.154091 }] Cu -3.697589 9.456465 19.888019 0.295574 Cu 4.397659 7.017209 20.055559 0.593393 Cu 6.811785 9.456465 11.843118 0.295576 Cu -1.283463 7.017209 11.675577 0.593391 Cu 9.111186 4.734335 1.266072 0.295578 Cu 1.015938 7.173591 1.098532 0.593397 Cu -1.398188 4.734335 9.310973 0.295579 Cu 6.697060 7.173591 9.478514 0.593391 H 9.262644 8.883441 0.528852 0.350336 H 5.205597 5.071792 17.892130 0.081319 H 0.513199 0.089402 17.627704 0.094920 H 1.664422 13.224407 17.435202 0.103180 H -0.030457 12.645422 19.032336 0.134696 H 3.071183 1.800813 15.772490 0.096488 H 3.335994 0.720893 16.889426 0.103113 H 4.396744 3.158872 16.938081 0.134157 H -3.016781 9.815776 17.050197 0.097510 H -1.667284 11.098625 15.715374 0.146064 H -1.468097 11.373926 20.261388 0.079095 H 1.005961 3.709475 19.013297 0.140826 H 1.922779 5.608204 19.880615 0.089946 H 2.666634 10.769398 17.407701 0.166956 H 2.010101 9.367347 17.162314 0.185978 H 1.654941 10.184737 18.450598 0.175104 H -1.549645 8.883441 10.048193 0.350336 H -2.091401 5.071792 13.839006 0.081321 H 2.600996 0.089402 14.103432 0.094921 H 1.449773 13.224407 14.295935 0.103178 H 3.144652 12.645422 12.698801 0.134694 H 0.043013 1.800813 15.958646 0.096486 H -0.221799 0.720893 14.841710 0.103112 H -1.282548 3.158872 14.793056 0.134156 H 6.130976 9.815776 14.680939 0.097510 H 4.781480 11.098625 16.015762 0.146063 H 4.582292 11.373926 11.469748 0.079097 H 2.108235 3.709475 12.717840 0.140830 H 1.191417 5.608204 11.850522 0.089946 H 0.447561 10.769398 14.323435 0.166955 H 1.104094 9.367347 14.568822 0.185977 H 1.459254 10.184737 13.280538 0.175103 H -3.849047 5.307359 20.625239 0.350333 H 0.208000 9.119008 3.261961 0.081321 H 4.900398 14.101398 3.526387 0.094921 H 3.749175 0.966393 3.718889 0.103178 H 5.444054 1.545378 2.121755 0.134695 H 2.342414 12.389987 5.381601 0.096486 H 2.077603 13.469907 4.264665 0.103111 H 1.016853 11.031928 4.216010 0.134156 H 8.430378 4.375024 4.103894 0.097511 H 7.080881 3.092175 5.438717 0.146064 H 6.881694 2.816874 0.892703 0.079098 H 4.407636 10.481325 2.140794 0.140830 H 3.490818 8.582596 1.273476 0.089946 H 2.746963 3.421402 3.746390 0.166955 H 3.403496 4.823453 3.991777 0.185975 H 3.758656 4.006063 2.703493 0.175102 H 6.963242 5.307359 11.105898 0.350338 H 7.504998 9.119008 7.315085 0.081319 H 2.812601 14.101398 7.050659 0.094920 H 3.963824 0.966393 6.858156 0.103179 H 2.268945 1.545378 8.455290 0.134695 H 5.370584 12.389987 5.195445 0.096487 H 5.635396 13.469907 6.312381 0.103113 H 6.696145 11.031928 6.361035 0.134156 H -0.717379 4.375024 6.473152 0.097510 H 0.632117 3.092175 5.138329 0.146063 H 0.831305 2.816874 9.684343 0.079095 H 3.305362 10.481325 8.436251 0.140826 H 4.222180 8.582596 9.303569 0.089947 H 4.966036 3.421402 6.830656 0.166956 H 4.309503 4.823453 6.585269 0.185979 H 3.954343 4.006063 7.873553 0.175104 C 4.354641 4.779461 18.131171 0.085892 C -0.716029 12.047989 17.234873 0.292186 C 0.962258 13.715408 16.980600 -0.081953 C -0.647716 12.094819 18.606292 -0.288869 C 2.653471 1.264400 16.464229 -0.077028 C 3.878913 3.634264 17.546895 -0.305570 C 3.485554 9.309165 18.559542 0.717497 C -2.421946 10.407533 17.450433 0.102969 C -1.614443 11.169579 16.642135 -0.266385 C 2.619369 3.202864 17.883034 0.300278 C -1.503549 11.317163 19.332935 0.065669 C 1.869473 3.963490 18.776371 -0.281494 C 2.430718 5.093078 19.298877 0.093864 C 2.352843 9.967618 17.828668 -0.630044 C -1.240445 4.779461 13.599965 0.085892 C 3.830225 12.047989 14.496264 0.292186 C 2.151937 13.715408 14.750536 -0.081953 C 3.761911 12.094819 13.124844 -0.288866 C 0.460725 1.264400 15.266907 -0.077026 C -0.764718 3.634264 14.184241 -0.305568 C -0.371358 9.309165 13.171595 0.717496 C 5.536141 10.407533 14.280704 0.102968 C 4.728639 11.169579 15.089002 -0.266386 C 0.494827 3.202864 13.848103 0.300279 C 4.617745 11.317163 12.398201 0.065669 C 1.244722 3.963490 12.954765 -0.281493 C 0.683477 5.093078 12.432259 0.093864 C 0.761353 9.967618 13.902469 -0.630045 C 1.058956 9.411339 3.022920 0.085891 C 6.129626 2.142811 3.919218 0.292186 C 4.451339 0.475392 4.173491 -0.081953 C 6.061313 2.095981 2.547799 -0.288866 C 2.760126 12.926400 4.689862 -0.077026 C 1.534684 10.556536 3.607196 -0.305567 C 1.928043 4.881635 2.594549 0.717495 C 7.835543 3.783267 3.703658 0.102969 C 7.028040 3.021221 4.511956 -0.266386 C 2.794228 10.987936 3.271057 0.300280 C 6.917146 2.873637 1.821156 0.065670 C 3.544124 10.227310 2.377720 -0.281493 C 2.982879 9.097722 1.855214 0.093864 C 3.060754 4.223182 3.325423 -0.630044 C 6.654042 9.411339 7.554126 0.085895 C 1.583372 2.142811 6.657827 0.292186 C 3.261660 0.475392 6.403555 -0.081952 C 1.651686 2.095981 8.029247 -0.288870 C 4.952872 12.926400 5.887184 -0.077028 C 6.178315 10.556536 6.969850 -0.305570 C 5.784955 4.881635 7.982496 0.717498 C -0.122544 3.783267 6.873387 0.102967 C 0.684958 3.021221 6.065089 -0.266385 C 4.918770 10.987936 7.305988 0.300279 C 0.795852 2.873637 8.755890 0.065668 C 4.168875 10.227310 8.199326 -0.281492 C 4.730120 9.097722 8.721832 0.093863 C 4.652244 4.223182 7.251622 -0.630045 C 1.557098 0.376056 15.865568 0.086687 C 3.856499 13.814744 5.288523 0.086686 N 3.671941 5.494678 19.014778 -0.238971 N -2.393322 10.475649 18.783352 -0.219958 N -0.557745 5.494678 12.716359 -0.238968 N 5.507518 10.475649 12.947784 -0.219958 N 1.741656 8.696122 2.139313 -0.238968 N 7.806919 3.715151 2.370739 -0.219957 N 5.971342 8.696122 8.437732 -0.238971 N -0.093921 3.715151 8.206307 -0.219957 O 9.890857 8.355543 -0.007404 -0.786751 O 0.025889 12.802798 16.387440 -0.190517 O 2.006234 2.099387 17.424202 -0.193065 O 3.190437 8.225981 19.175549 -0.621349 O 4.599777 9.832805 18.528022 -0.588403 O -2.177859 8.355543 10.584449 -0.786752 O 3.088306 12.802798 15.343697 -0.190518 O 1.107962 2.099387 14.306935 -0.193066 O -0.076242 8.225981 12.555588 -0.621349 O -1.485582 9.832805 13.203114 -0.588404 O 0.121543 5.835257 0.007404 -0.786749 O 5.387708 1.388002 4.766651 -0.190518 O 3.407363 12.091413 3.729889 -0.193065 O 2.223160 5.964819 1.978542 -0.621350 O 0.813820 4.357995 2.626069 -0.588405 O 7.591456 5.835257 10.569642 -0.786754 O 2.325291 1.388002 5.810394 -0.190518 O 4.305635 12.091413 6.847156 -0.193065 O 5.489839 5.964819 8.598503 -0.621349 O 6.899179 4.357995 7.950977 -0.588404 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 -3.697589 9.456465 19.888019 0.295574 132.995567 0.24562495E+04 0.84960105E+05 23.968671 18.344065 0.059797 1.788116 0.999570 59.413810 177.819971 0.344678 0.513748 -1.058123 -0.181994 -0.030537 -0.028866 0.186782 0.089731 -0.060060 -0.095817 -0.056278 0.152691 -0.120154 -0.052824 0.172978 30.841909 31.240334 15.110017 -9.589791 29.802252 -15.967842 31.483141 -0.000101 2 Cu 4.397659 7.017209 20.055559 0.593393 95.163315 0.14649454E+04 0.44371981E+05 18.875180 13.858814 0.185560 1.914363 0.997138 48.919841 135.429202 0.411298 0.491657 -1.073620 0.020466 0.068520 0.079478 0.106914 -0.022244 0.128766 -0.011518 0.004801 -0.107169 -0.139667 0.010328 0.129339 24.397272 18.891793 4.214417 10.883197 30.750675 0.069169 23.549347 -0.215964 3 Cu 6.811785 9.456465 11.843118 0.295576 132.995141 0.24562397E+04 0.84959712E+05 23.968682 18.344077 0.059788 1.788115 0.999570 59.413532 177.819311 0.344676 0.513750 -1.058122 0.181990 -0.030535 0.028863 0.186778 -0.089730 -0.060053 0.095813 -0.056276 0.152693 -0.120154 -0.052816 0.172971 30.841918 31.240328 -15.109997 -9.589787 29.802246 15.967855 31.483181 -0.000091 4 Cu -1.283463 7.017209 11.675577 0.593391 95.163488 0.14649477E+04 0.44372071E+05 18.875205 13.858826 0.185554 1.914361 0.997138 48.919875 135.429355 0.411298 0.491657 -1.073620 -0.020465 0.068521 -0.079478 0.106914 0.022244 0.128764 0.011519 0.004806 -0.107163 -0.139663 0.010325 0.129338 24.397309 18.891796 -4.214396 10.883215 30.750717 -0.069135 23.549414 -0.215826 5 Cu 9.111186 4.734335 1.266072 0.295578 132.992392 0.24561849E+04 0.84957327E+05 23.968380 18.343886 0.059784 1.788118 0.999570 59.412879 177.816734 0.344678 0.513751 -1.058121 0.181983 0.030537 0.028858 0.186770 0.089722 -0.060048 -0.095804 -0.056279 0.152688 -0.120145 -0.052811 0.172956 30.841481 31.239883 15.109723 -9.589623 29.801776 -15.967590 31.482783 -0.000108 6 Cu 1.015938 7.173591 1.098532 0.593397 95.162754 0.14649353E+04 0.44371597E+05 18.875116 13.858771 0.185553 1.914362 0.997138 48.919658 135.428557 0.411299 0.491657 -1.073620 -0.020465 -0.068520 -0.079477 0.106914 -0.022245 0.128762 -0.011518 0.004808 -0.107164 -0.139662 0.010324 0.129337 24.397182 18.891688 4.214355 10.883159 30.750537 0.069136 23.549320 -0.215987 7 Cu -1.398188 4.734335 9.310973 0.295579 132.993713 0.24562066E+04 0.84958269E+05 23.968519 18.343953 0.059783 1.788116 0.999570 59.413175 177.817850 0.344678 0.513750 -1.058122 -0.181984 0.030538 -0.028861 0.186772 -0.089725 -0.060049 0.095809 -0.056277 0.152685 -0.120148 -0.052814 0.172962 30.841715 31.240143 -15.109914 -9.589737 29.802057 15.967744 31.482946 -0.000092 8 Cu 6.697060 7.173591 9.478514 0.593391 95.163700 0.14649516E+04 0.44372217E+05 18.875228 13.858841 0.185554 1.914360 0.997138 48.919947 135.429597 0.411298 0.491657 -1.073620 0.020466 -0.068521 0.079477 0.106914 0.022244 0.128766 0.011519 0.004805 -0.107169 -0.139666 0.010326 0.129340 24.397339 18.891824 -4.214396 10.883232 30.750749 -0.069123 23.549444 -0.215819 9 H 9.262644 8.883441 0.528852 0.350336 1.352487 0.12037888E+02 0.13415153E+03 2.242769 2.207276 -1.860346 2.080081 0.994565 3.638845 11.762515 0.362132 1.517729 -0.662814 -0.025895 0.013809 0.016523 0.033679 -0.009905 -0.008090 0.003670 0.018939 0.018502 -0.016789 -0.000761 0.017550 2.256667 2.250952 -0.208073 -0.113571 2.154068 0.242621 2.364981 0.001966 10 H 5.205597 5.071792 17.892130 0.081319 1.421556 0.10742840E+02 0.11248627E+03 2.033287 1.878903 -0.942584 2.416048 0.997942 3.609815 10.126251 0.474684 1.232313 -0.722300 0.039552 0.013441 -0.015693 0.044624 0.004093 -0.013841 0.010586 0.014403 -0.015456 -0.021068 0.002836 0.018232 2.091340 2.688408 0.493110 -0.256053 1.860802 -0.007362 1.724810 0.000362 11 H 0.513199 0.089402 17.627704 0.094920 1.326321 0.10738428E+02 0.11221408E+03 1.919249 1.853047 -1.168595 2.309057 0.995564 3.681125 10.251772 0.488805 1.199122 -0.728637 -0.018274 0.020745 0.021322 0.034913 -0.006943 -0.000605 0.005336 0.015785 0.003176 -0.012730 0.002048 0.010682 1.965358 1.771696 -0.040732 -0.301187 2.190691 0.219918 1.933686 0.000236 12 H 1.664422 13.224407 17.435202 0.103180 1.267339 0.10201386E+02 0.10586559E+03 1.910478 1.844226 -1.041237 2.377121 0.996062 3.657514 10.348063 0.472074 1.250260 -0.716832 0.027858 -0.017898 0.017233 0.037328 0.002390 0.014101 -0.003046 -0.000689 -0.007507 -0.015857 0.002447 0.013411 1.963111 2.099176 -0.281241 0.138694 2.071356 -0.265491 1.718801 0.000203 13 H -0.030457 12.645422 19.032336 0.134696 1.060090 0.76468893E+01 0.73161654E+02 1.630209 1.550272 -0.958615 2.431441 0.998780 3.191198 8.412044 0.543182 1.178588 -0.734227 0.023400 0.016164 0.021215 0.035481 0.014631 0.005441 0.004405 0.006063 0.036441 -0.021015 0.003317 0.017698 1.665701 1.734531 0.423946 0.101273 1.687537 0.099616 1.575034 -0.000281 14 H 3.071183 1.800813 15.772490 0.096488 1.315026 0.10830776E+02 0.11359186E+03 1.922876 1.872562 -1.131848 2.324635 0.996420 3.686677 10.336451 0.481032 1.214072 -0.725295 0.015856 0.018606 -0.025371 0.035232 -0.000625 -0.015296 0.001761 -0.008355 -0.003609 -0.017756 0.004457 0.013299 1.956813 1.728146 0.251014 -0.098768 2.072093 -0.198696 2.070200 0.000028 15 H 3.335994 0.720893 16.889426 0.103113 1.284011 0.10295705E+02 0.10628255E+03 1.884429 1.824018 -0.888770 2.450058 0.998098 3.464326 9.536818 0.489628 1.211807 -0.727944 0.023773 -0.022552 0.018553 0.037656 -0.006333 0.002580 -0.004675 0.007324 0.025427 -0.011954 0.000616 0.011338 1.915146 1.938523 -0.326169 0.258252 2.123748 -0.105980 1.683168 0.000261 16 H 4.396744 3.158872 16.938081 0.134157 1.082071 0.78544794E+01 0.75788084E+02 1.662603 1.579651 -0.971158 2.423061 0.998583 3.243379 8.636243 0.532827 1.191341 -0.730946 0.022057 -0.013224 -0.020209 0.032708 0.004253 -0.014246 0.011489 0.010057 -0.026494 -0.023158 0.005697 0.017461 1.689352 1.620930 -0.099970 -0.235082 1.733561 0.411277 1.713565 -0.000085 17 H -3.016781 9.815776 17.050197 0.097510 1.297713 0.93646441E+01 0.95694110E+02 1.986169 1.806161 -0.994951 2.411981 0.996991 3.587853 10.271121 0.458838 1.306330 -0.704797 -0.031999 -0.029256 -0.020715 0.048052 0.013190 0.004283 0.007891 -0.001099 0.024161 -0.017476 0.000107 0.017369 2.088322 2.364890 0.608931 0.370378 1.976242 0.229424 1.923833 0.000117 18 H -1.667284 11.098625 15.715374 0.146064 1.097165 0.79722833E+01 0.78815865E+02 1.801795 1.683374 -1.385982 2.239841 0.993406 3.635001 10.478001 0.464799 1.332937 -0.696243 0.000272 -0.004008 -0.032506 0.032753 0.009930 0.000518 -0.002437 -0.004824 0.018054 -0.013418 0.005043 0.008375 1.854565 1.638587 0.095282 0.043014 1.463733 0.165255 2.461373 0.001036 19 H -1.468097 11.373926 20.261388 0.079095 1.466463 0.10767593E+02 0.11355202E+03 2.109845 1.901272 -1.203008 2.290107 0.994647 3.843839 11.055363 0.461348 1.258929 -0.713759 0.006132 0.006257 0.045010 0.045854 0.015517 0.006273 0.008001 0.003541 0.035511 -0.021642 0.000767 0.020875 2.222282 1.674794 0.114260 -0.073402 1.642963 -0.058665 3.349088 0.002519 20 H 1.005961 3.709475 19.013297 0.140826 1.133422 0.83184983E+01 0.81391134E+02 1.724010 1.635482 -0.926604 2.452455 0.998834 3.196115 8.558060 0.519154 1.205808 -0.729051 -0.031360 -0.005003 0.010751 0.033528 0.003233 -0.011781 0.010440 0.007005 -0.019943 -0.019432 0.005194 0.014238 1.745368 2.125743 0.243713 -0.203593 1.556021 0.036097 1.554341 0.000196 21 H 1.922779 5.608204 19.880615 0.089946 1.443657 0.10935662E+02 0.11603760E+03 2.125817 1.949002 -1.060024 2.374898 0.995901 3.730297 10.842832 0.443141 1.302599 -0.706079 -0.033775 0.028164 0.024851 0.050513 0.000010 -0.018388 0.009433 0.012759 -0.039239 -0.025392 0.002086 0.023306 2.208735 2.056378 -0.319067 -0.441639 2.300449 0.544347 2.269378 0.000118 22 H 2.666634 10.769398 17.407701 0.166956 0.988872 0.72135449E+01 0.69687246E+02 1.704963 1.614870 -1.220512 2.315645 0.996829 3.518531 10.088817 0.467675 1.355682 -0.691977 0.009534 0.005369 -0.002144 0.011150 0.002073 -0.001111 0.001357 0.001565 -0.002087 -0.003127 0.000555 0.002572 1.756017 1.523597 0.131719 -0.124727 2.084633 -0.484598 1.659821 -0.000187 23 H 2.010101 9.367347 17.162314 0.185978 0.931014 0.69345189E+01 0.65314323E+02 1.560935 1.527491 -0.871986 2.492418 0.999837 3.056229 8.225783 0.515397 1.261747 -0.715513 0.000471 -0.010493 -0.004207 0.011315 -0.000451 -0.000962 0.003172 -0.008314 -0.006332 -0.003973 -0.002483 0.006456 1.563920 1.437463 0.133104 0.254403 1.550044 0.252706 1.704254 0.000045 24 H 1.654941 10.184737 18.450598 0.175104 0.996903 0.73811162E+01 0.71024646E+02 1.660902 1.594120 -1.040524 2.399373 0.999169 3.290758 9.123499 0.493023 1.291075 -0.707300 -0.003720 -0.002115 0.010331 0.011182 0.002553 -0.001757 0.000278 -0.000732 0.012805 -0.004965 0.000247 0.004717 1.687855 1.982172 -0.265786 -0.388287 1.434690 0.070842 1.646702 0.000269 25 H -1.549645 8.883441 10.048193 0.350336 1.352516 0.12038233E+02 0.13415647E+03 2.242807 2.207313 -1.860357 2.080074 0.994564 3.638898 11.762772 0.362127 1.517736 -0.662813 0.025895 0.013808 -0.016523 0.033678 0.009903 -0.008089 -0.003669 0.018941 0.018506 -0.016789 -0.000760 0.017549 2.256706 2.250991 0.208079 -0.113574 2.154105 -0.242628 2.365023 0.001976 26 H -2.091401 5.071792 13.839006 0.081321 1.421535 0.10742644E+02 0.11248356E+03 2.033254 1.878876 -0.942575 2.416053 0.997942 3.609789 10.126105 0.474692 1.232300 -0.722302 -0.039552 0.013441 0.015693 0.044624 -0.004092 -0.013840 -0.010585 0.014404 -0.015459 -0.021067 0.002836 0.018231 2.091305 2.688358 -0.493097 -0.256046 1.860773 0.007362 1.724786 0.000365 27 H 2.600996 0.089402 14.103432 0.094921 1.326304 0.10738220E+02 0.11221100E+03 1.919205 1.853007 -1.168594 2.309057 0.995564 3.681085 10.251511 0.488821 1.199093 -0.728643 0.018274 0.020745 -0.021323 0.034913 0.006944 -0.000605 -0.005336 0.015785 0.003176 -0.012730 0.002047 0.010683 1.965311 1.771658 0.040734 -0.301177 2.190634 -0.219911 1.933642 0.000244 28 H 1.449773 13.224407 14.295935 0.103178 1.267341 0.10201409E+02 0.10586592E+03 1.910483 1.844230 -1.041239 2.377120 0.996062 3.657515 10.348079 0.472072 1.250263 -0.716831 -0.027858 -0.017898 -0.017233 0.037328 -0.002390 0.014101 0.003046 -0.000689 -0.007507 -0.015857 0.002447 0.013411 1.963117 2.099181 0.281241 0.138695 2.071362 0.265493 1.718807 0.000209 29 H 3.144652 12.645422 12.698801 0.134694 1.060085 0.76468297E+01 0.73160813E+02 1.630192 1.550256 -0.958622 2.431437 0.998780 3.191185 8.411946 0.543191 1.178573 -0.734230 -0.023401 0.016164 -0.021215 0.035482 -0.014631 0.005441 -0.004406 0.006062 0.036441 -0.021015 0.003317 0.017698 1.665682 1.734512 -0.423939 0.101272 1.687518 -0.099616 1.575017 -0.000269 30 H 0.043013 1.800813 15.958646 0.096486 1.315042 0.10830976E+02 0.11359476E+03 1.922913 1.872597 -1.131850 2.324635 0.996420 3.686712 10.336668 0.481020 1.214094 -0.725289 -0.015856 0.018606 0.025371 0.035232 0.000626 -0.015296 -0.001761 -0.008356 -0.003609 -0.017756 0.004457 0.013299 1.956852 1.728178 -0.251022 -0.098770 2.072135 0.198699 2.070242 0.000025 31 H -0.221799 0.720893 14.841710 0.103112 1.284000 0.10295573E+02 0.10628072E+03 1.884408 1.823999 -0.888767 2.450059 0.998098 3.464309 9.536713 0.489635 1.211797 -0.727947 -0.023773 -0.022552 -0.018553 0.037656 0.006334 0.002580 0.004675 0.007324 0.025427 -0.011954 0.000616 0.011338 1.915124 1.938500 0.326164 0.258248 2.123722 0.105980 1.683151 0.000269 32 H -1.282548 3.158872 14.793056 0.134156 1.082073 0.78544840E+01 0.75788074E+02 1.662598 1.579646 -0.971163 2.423057 0.998583 3.243379 8.636215 0.532831 1.191333 -0.730948 -0.022057 -0.013224 0.020209 0.032708 -0.004253 -0.014245 -0.011489 0.010058 -0.026496 -0.023157 0.005697 0.017460 1.689347 1.620924 0.099969 -0.235081 1.733556 -0.411276 1.713561 -0.000083 33 H 6.130976 9.815776 14.680939 0.097510 1.297714 0.93646533E+01 0.95694216E+02 1.986169 1.806161 -0.994952 2.411981 0.996991 3.587855 10.271123 0.458838 1.306329 -0.704797 0.031999 -0.029256 0.020715 0.048052 -0.013190 0.004283 -0.007891 -0.001099 0.024161 -0.017476 0.000107 0.017369 2.088321 2.364889 -0.608931 0.370377 1.976242 -0.229422 1.923832 0.000118 34 H 4.781480 11.098625 16.015762 0.146063 1.097165 0.79722851E+01 0.78815897E+02 1.801796 1.683375 -1.385982 2.239841 0.993406 3.635005 10.478018 0.464799 1.332938 -0.696242 -0.000272 -0.004008 0.032506 0.032753 -0.009930 0.000518 0.002437 -0.004824 0.018054 -0.013418 0.005043 0.008375 1.854566 1.638588 -0.095282 0.043014 1.463734 -0.165255 2.461375 0.001035 35 H 4.582292 11.373926 11.469748 0.079097 1.466450 0.10767478E+02 0.11355039E+03 2.109824 1.901255 -1.202999 2.290111 0.994647 3.843815 11.055238 0.461353 1.258920 -0.713761 -0.006133 0.006257 -0.045010 0.045854 -0.015517 0.006273 -0.008001 0.003541 0.035511 -0.021642 0.000767 0.020875 2.222258 1.674779 -0.114258 -0.073399 1.642948 0.058663 3.349047 0.002531 36 H 2.108235 3.709475 12.717840 0.140830 1.133375 0.83180390E+01 0.81385167E+02 1.723927 1.635409 -0.926590 2.452461 0.998834 3.196048 8.557683 0.519181 1.205766 -0.729060 0.031360 -0.005003 -0.010751 0.033527 -0.003234 -0.011781 -0.010439 0.007006 -0.019944 -0.019431 0.005193 0.014238 1.745283 2.125626 -0.243693 -0.203576 1.555950 -0.036094 1.554271 0.000206 37 H 1.191417 5.608204 11.850522 0.089946 1.443664 0.10935721E+02 0.11603834E+03 2.125820 1.949004 -1.060028 2.374895 0.995901 3.730305 10.842847 0.443142 1.302595 -0.706080 0.033775 0.028164 -0.024851 0.050513 -0.000011 -0.018388 -0.009433 0.012759 -0.039240 -0.025392 0.002086 0.023306 2.208739 2.056383 0.319069 -0.441642 2.300452 -0.544348 2.269381 0.000123 38 H 0.447561 10.769398 14.323435 0.166955 0.988874 0.72135632E+01 0.69687459E+02 1.704964 1.614872 -1.220511 2.315645 0.996829 3.518535 10.088828 0.467675 1.355681 -0.691977 -0.009534 0.005369 0.002144 0.011150 -0.002073 -0.001111 -0.001357 0.001565 -0.002087 -0.003127 0.000555 0.002572 1.756019 1.523599 -0.131720 -0.124727 2.084636 0.484599 1.659822 -0.000185 39 H 1.104094 9.367347 14.568822 0.185977 0.931019 0.69345612E+01 0.65314818E+02 1.560940 1.527495 -0.871992 2.492415 0.999837 3.056239 8.225815 0.515397 1.261746 -0.715513 -0.000471 -0.010493 0.004207 0.011315 0.000451 -0.000962 -0.003172 -0.008314 -0.006331 -0.003973 -0.002483 0.006456 1.563925 1.437467 -0.133105 0.254404 1.550049 -0.252707 1.704259 0.000046 40 H 1.459254 10.184737 13.280538 0.175103 0.996904 0.73811216E+01 0.71024726E+02 1.660905 1.594123 -1.040526 2.399373 0.999169 3.290759 9.123510 0.493022 1.291078 -0.707300 0.003720 -0.002115 -0.010331 0.011182 -0.002553 -0.001757 -0.000278 -0.000732 0.012805 -0.004965 0.000247 0.004717 1.687857 1.982175 0.265786 -0.388288 1.434692 -0.070842 1.646705 0.000274 41 H -3.849047 5.307359 20.625239 0.350333 1.352512 0.12038200E+02 0.13415610E+03 2.242812 2.207317 -1.860362 2.080073 0.994564 3.638893 11.762780 0.362125 1.517746 -0.662811 0.025895 -0.013809 -0.016523 0.033678 -0.009903 -0.008089 0.003669 0.018941 0.018505 -0.016789 -0.000760 0.017548 2.256711 2.250995 -0.208080 -0.113575 2.154109 0.242630 2.365029 0.001967 42 H 0.208000 9.119008 3.261961 0.081321 1.421515 0.10742455E+02 0.11248103E+03 2.033232 1.878857 -0.942563 2.416059 0.997942 3.609760 10.125982 0.474696 1.232297 -0.722303 -0.039552 -0.013441 0.015693 0.044624 0.004092 -0.013840 0.010585 0.014403 -0.015458 -0.021066 0.002836 0.018231 2.091281 2.688323 0.493088 -0.256042 1.860753 -0.007362 1.724768 0.000362 43 H 4.900398 14.101398 3.526387 0.094921 1.326310 0.10738282E+02 0.11221185E+03 1.919213 1.853014 -1.168597 2.309055 0.995564 3.681096 10.251563 0.488819 1.199096 -0.728643 0.018274 -0.020745 -0.021322 0.034913 -0.006944 -0.000605 0.005336 0.015785 0.003176 -0.012730 0.002047 0.010683 1.965320 1.771665 -0.040734 -0.301178 2.190645 0.219912 1.933650 0.000236 44 H 3.749175 0.966393 3.718889 0.103178 1.267342 0.10201421E+02 0.10586610E+03 1.910486 1.844233 -1.041238 2.377121 0.996062 3.657517 10.348096 0.472071 1.250266 -0.716831 -0.027858 0.017898 -0.017233 0.037328 0.002390 0.014101 -0.003046 -0.000689 -0.007508 -0.015857 0.002447 0.013411 1.963120 2.099184 -0.281242 0.138695 2.071365 -0.265494 1.718810 0.000203 45 H 5.444054 1.545378 2.121755 0.134695 1.060093 0.76469099E+01 0.73161836E+02 1.630206 1.550269 -0.958624 2.431436 0.998780 3.191198 8.412019 0.543186 1.178580 -0.734229 -0.023401 -0.016164 -0.021215 0.035482 0.014631 0.005441 0.004406 0.006062 0.036440 -0.021015 0.003317 0.017698 1.665697 1.734527 0.423945 0.101274 1.687533 0.099618 1.575032 -0.000281 46 H 2.342414 12.389987 5.381601 0.096486 1.315036 0.10830903E+02 0.11359371E+03 1.922901 1.872585 -1.131848 2.324636 0.996420 3.686697 10.336585 0.481024 1.214087 -0.725291 -0.015856 -0.018606 0.025371 0.035232 -0.000625 -0.015296 0.001761 -0.008356 -0.003609 -0.017756 0.004457 0.013299 1.956839 1.728168 0.251020 -0.098770 2.072121 -0.198698 2.070227 0.000028 47 H 2.077603 13.469907 4.264665 0.103111 1.283998 0.10295554E+02 0.10628042E+03 1.884403 1.823994 -0.888769 2.450058 0.998098 3.464306 9.536687 0.489637 1.211793 -0.727947 -0.023773 0.022552 -0.018553 0.037656 -0.006334 0.002581 -0.004675 0.007324 0.025427 -0.011954 0.000616 0.011338 1.915119 1.938494 -0.326162 0.258247 2.123716 -0.105980 1.683147 0.000261 48 H 1.016853 11.031928 4.216010 0.134156 1.082070 0.78544500E+01 0.75787614E+02 1.662590 1.579639 -0.971163 2.423058 0.998583 3.243371 8.636168 0.532835 1.191327 -0.730949 -0.022057 0.013224 0.020209 0.032708 0.004253 -0.014245 0.011489 0.010058 -0.026495 -0.023157 0.005697 0.017460 1.689339 1.620918 -0.099969 -0.235080 1.733547 0.411273 1.713552 -0.000084 49 H 8.430378 4.375024 4.103894 0.097511 1.297713 0.93646426E+01 0.95694058E+02 1.986166 1.806159 -0.994951 2.411981 0.996991 3.587849 10.271096 0.458839 1.306327 -0.704798 0.031999 0.029256 0.020715 0.048052 0.013190 0.004283 0.007891 -0.001099 0.024160 -0.017476 0.000107 0.017369 2.088318 2.364886 0.608929 0.370377 1.976239 0.229423 1.923830 0.000117 50 H 7.080881 3.092175 5.438717 0.146064 1.097166 0.79722959E+01 0.78816052E+02 1.801799 1.683377 -1.385984 2.239840 0.993406 3.635008 10.478039 0.464798 1.332941 -0.696242 -0.000272 0.004008 0.032506 0.032753 0.009930 0.000518 -0.002437 -0.004824 0.018055 -0.013418 0.005043 0.008375 1.854569 1.638591 0.095282 0.043014 1.463736 0.165256 2.461378 0.001035 51 H 6.881694 2.816874 0.892703 0.079098 1.466437 0.10767347E+02 0.11354849E+03 2.109797 1.901233 -1.203001 2.290110 0.994647 3.843788 11.055081 0.461360 1.258906 -0.713764 -0.006132 -0.006257 -0.045009 0.045854 0.015516 0.006272 0.008001 0.003540 0.035509 -0.021641 0.000768 0.020873 2.222229 1.674760 0.114255 -0.073399 1.642929 -0.058662 3.348999 0.002519 52 H 4.407636 10.481325 2.140794 0.140830 1.133379 0.83180790E+01 0.81385714E+02 1.723937 1.635418 -0.926589 2.452462 0.998834 3.196054 8.557727 0.519177 1.205773 -0.729059 0.031360 0.005003 -0.010751 0.033527 0.003233 -0.011780 0.010439 0.007006 -0.019943 -0.019431 0.005193 0.014238 1.745292 2.125639 0.243695 -0.203578 1.555959 0.036094 1.554280 0.000195 53 H 3.490818 8.582596 1.273476 0.089946 1.443667 0.10935755E+02 0.11603883E+03 2.125826 1.949010 -1.060034 2.374893 0.995901 3.730311 10.842884 0.443140 1.302598 -0.706079 0.033775 -0.028164 -0.024851 0.050513 0.000011 -0.018389 0.009433 0.012759 -0.039241 -0.025392 0.002087 0.023306 2.208745 2.056387 -0.319069 -0.441643 2.300459 0.544350 2.269389 0.000118 54 H 2.746963 3.421402 3.746390 0.166955 0.988874 0.72135631E+01 0.69687468E+02 1.704965 1.614873 -1.220510 2.315645 0.996829 3.518535 10.088833 0.467674 1.355682 -0.691977 -0.009534 -0.005369 0.002144 0.011150 0.002073 -0.001111 0.001357 0.001565 -0.002087 -0.003127 0.000555 0.002572 1.756020 1.523599 0.131720 -0.124728 2.084637 -0.484600 1.659824 -0.000187 55 H 3.403496 4.823453 3.991777 0.185975 0.931019 0.69345715E+01 0.65314945E+02 1.560942 1.527497 -0.871993 2.492414 0.999837 3.056239 8.225819 0.515396 1.261748 -0.715512 -0.000471 0.010493 0.004207 0.011315 -0.000451 -0.000962 0.003172 -0.008314 -0.006331 -0.003973 -0.002483 0.006456 1.563927 1.437469 0.133105 0.254405 1.550051 0.252708 1.704262 0.000045 56 H 3.758656 4.006063 2.703493 0.175102 0.996908 0.73811676E+01 0.71025299E+02 1.660912 1.594129 -1.040525 2.399372 0.999169 3.290769 9.123554 0.493020 1.291080 -0.707299 0.003719 0.002115 -0.010331 0.011182 0.002553 -0.001757 0.000278 -0.000732 0.012804 -0.004964 0.000247 0.004717 1.687865 1.982185 -0.265788 -0.388291 1.434697 0.070843 1.646712 0.000270 57 H 6.963242 5.307359 11.105898 0.350338 1.352521 0.12038277E+02 0.13415690E+03 2.242798 2.207304 -1.860358 2.080071 0.994565 3.638898 11.762714 0.362132 1.517718 -0.662816 -0.025895 -0.013808 0.016523 0.033678 0.009905 -0.008090 -0.003670 0.018940 0.018503 -0.016789 -0.000761 0.017550 2.256697 2.250981 0.208077 -0.113573 2.154095 -0.242626 2.365013 0.001974 58 H 7.504998 9.119008 7.315085 0.081319 1.421529 0.10742580E+02 0.11248275E+03 2.033252 1.878874 -0.942568 2.416057 0.997942 3.609776 10.126072 0.474691 1.232305 -0.722302 0.039552 -0.013441 -0.015693 0.044624 -0.004092 -0.013840 -0.010585 0.014403 -0.015456 -0.021066 0.002835 0.018231 2.091303 2.688356 -0.493097 -0.256046 1.860771 0.007362 1.724784 0.000364 59 H 2.812601 14.101398 7.050659 0.094920 1.326312 0.10738330E+02 0.11221271E+03 1.919234 1.853033 -1.168592 2.309059 0.995564 3.681107 10.251678 0.488810 1.199116 -0.728638 -0.018274 -0.020745 0.021323 0.034914 0.006943 -0.000605 -0.005336 0.015785 0.003177 -0.012730 0.002048 0.010682 1.965342 1.771683 0.040733 -0.301184 2.190671 -0.219915 1.933671 0.000244 60 H 3.963824 0.966393 6.858156 0.103179 1.267339 0.10201390E+02 0.10586568E+03 1.910481 1.844228 -1.041237 2.377121 0.996062 3.657515 10.348076 0.472073 1.250262 -0.716831 0.027858 0.017898 0.017233 0.037328 -0.002390 0.014101 0.003046 -0.000689 -0.007507 -0.015857 0.002447 0.013410 1.963114 2.099179 0.281241 0.138694 2.071359 0.265492 1.718804 0.000208 61 H 2.268945 1.545378 8.455290 0.134695 1.060085 0.76468480E+01 0.73161147E+02 1.630204 1.550267 -0.958617 2.431441 0.998780 3.191191 8.412014 0.543183 1.178587 -0.734227 0.023401 -0.016164 0.021215 0.035482 -0.014631 0.005442 -0.004406 0.006063 0.036441 -0.021015 0.003317 0.017698 1.665695 1.734525 -0.423943 0.101271 1.687531 -0.099615 1.575029 -0.000270 62 H 5.370584 12.389987 5.195445 0.096487 1.315027 0.10830791E+02 0.11359207E+03 1.922879 1.872565 -1.131846 2.324636 0.996420 3.686680 10.336465 0.481031 1.214073 -0.725294 0.015856 -0.018606 -0.025371 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-1.710379 10.265045 1.699558 14.532053 0.025033 139 O 9.890857 8.355543 -0.007404 -0.786751 51.366395 0.94359097E+03 0.26542052E+05 11.062260 9.356942 -0.530181 1.783239 0.998182 35.824403 107.490287 0.625806 0.347949 -1.129184 0.018684 -0.022826 -0.051567 0.059408 -0.047917 -0.039529 0.001953 -0.035345 -0.021163 -0.065757 0.001749 0.064008 12.792834 10.716057 1.454309 2.005133 13.618245 -1.609732 14.044200 -0.023701 140 O 0.025889 12.802798 16.387440 -0.190517 31.209835 0.34577476E+03 0.74301680E+04 8.070823 5.732988 0.413389 2.270245 0.998577 22.338286 55.183126 0.799651 0.356451 -1.143118 0.050189 0.033447 0.166437 0.177028 0.150939 -0.002929 -0.004662 -0.003826 -0.183031 -0.120469 -0.061105 0.181575 10.776780 12.040071 7.679200 -3.063450 13.071406 -2.999070 7.218864 0.005587 141 O 2.006234 2.099387 17.424202 -0.193065 31.849627 0.33115030E+03 0.70351523E+04 8.169844 5.575021 0.395673 2.259399 0.999009 22.258885 54.565219 0.819141 0.351965 -1.147444 0.158584 0.012125 -0.085523 0.180582 -0.008789 -0.021516 0.131452 -0.143777 -0.011248 -0.106164 -0.067521 0.173685 11.242570 6.200927 3.219208 1.814178 17.013961 8.217107 10.512824 0.001179 142 O 3.190437 8.225981 19.175549 -0.621349 40.940060 0.57743359E+03 0.14132382E+05 9.370749 7.339322 0.294695 2.110223 0.998780 28.990624 76.909818 0.715405 0.349817 -1.146305 0.034351 0.007708 -0.003438 0.035373 -0.000520 0.015057 -0.020579 -0.128608 0.054810 -0.075907 0.011225 0.064682 10.965185 7.359449 -0.742643 1.276010 16.348644 -6.083589 9.187463 -0.013573 143 O 4.599777 9.832805 18.528022 -0.588403 36.757336 0.56217853E+03 0.13702190E+05 8.777095 7.379481 0.383740 2.159645 0.997395 28.402731 75.824438 0.691802 0.363253 -1.132658 0.012104 -0.030098 0.030291 0.044384 0.026123 -0.000009 0.036349 0.137909 0.052874 -0.094028 0.028029 0.065999 9.711976 14.939543 2.974632 1.236682 7.288850 -1.263479 6.907536 0.000123 144 O -2.177859 8.355543 10.584449 -0.786752 51.366274 0.94358852E+03 0.26541973E+05 11.062239 9.356924 -0.530177 1.783240 0.998182 35.824391 107.490313 0.625807 0.347948 -1.129184 -0.018685 -0.022828 0.051566 0.059408 0.047915 -0.039528 -0.001951 -0.035345 -0.021162 -0.065756 0.001751 0.064005 12.792805 10.716032 -1.454286 2.005114 13.618218 1.609723 14.044164 -0.023683 145 O 3.088306 12.802798 15.343697 -0.190518 31.209844 0.34577510E+03 0.74301765E+04 8.070823 5.732989 0.413387 2.270244 0.998577 22.338301 55.183152 0.799652 0.356451 -1.143119 -0.050189 0.033446 -0.166437 0.177028 -0.150939 -0.002929 0.004661 -0.003826 -0.183031 -0.120470 -0.061105 0.181575 10.776779 12.040081 -7.679198 -3.063452 13.071394 2.999071 7.218860 0.005587 146 O 1.107962 2.099387 14.306935 -0.193066 31.849576 0.33114981E+03 0.70351381E+04 8.169829 5.575011 0.395671 2.259398 0.999009 22.258895 54.565200 0.819143 0.351964 -1.147445 -0.158585 0.012124 0.085522 0.180583 0.008789 -0.021516 -0.131452 -0.143778 -0.011246 -0.106164 -0.067521 0.173685 11.242547 6.200914 -3.219195 1.814172 17.013906 -8.217092 10.512819 0.001184 147 O -0.076242 8.225981 12.555588 -0.621349 40.940103 0.57743389E+03 0.14132393E+05 9.370761 7.339328 0.294693 2.110223 0.998780 28.990611 76.909820 0.715404 0.349818 -1.146305 -0.034351 0.007707 0.003437 0.035373 0.000520 0.015056 0.020578 -0.128610 0.054812 -0.075908 0.011226 0.064682 10.965203 7.359455 0.742651 1.276017 16.348672 6.083607 9.187482 -0.013558 148 O -1.485582 9.832805 13.203114 -0.588404 36.757394 0.56217979E+03 0.13702229E+05 8.777107 7.379492 0.383743 2.159646 0.997395 28.402736 75.824489 0.691801 0.363253 -1.132658 -0.012103 -0.030098 -0.030292 0.044384 -0.026123 -0.000008 -0.036348 0.137910 0.052871 -0.094027 0.028027 0.066000 9.711989 14.939560 -2.974632 1.236691 7.288858 1.263481 6.907550 0.000133 149 O 0.121543 5.835257 0.007404 -0.786749 51.365855 0.94357989E+03 0.26541660E+05 11.062167 9.356873 -0.530167 1.783246 0.998182 35.824201 107.489483 0.625810 0.347948 -1.129185 -0.018685 0.022827 0.051565 0.059407 -0.047914 -0.039527 0.001953 -0.035342 -0.021165 -0.065753 0.001748 0.064005 12.792712 10.715960 1.454266 2.005091 13.618113 -1.609689 14.044063 -0.023701 150 O 5.387708 1.388002 4.766651 -0.190518 31.209820 0.34577477E+03 0.74301679E+04 8.070817 5.732987 0.413385 2.270244 0.998577 22.338293 55.183131 0.799652 0.356451 -1.143119 -0.050189 -0.033446 -0.166437 0.177028 0.150938 -0.002929 -0.004662 -0.003826 -0.183030 -0.120469 -0.061105 0.181575 10.776764 12.040063 7.679184 -3.063445 13.071376 -2.999065 7.218854 0.005586 151 O 3.407363 12.091413 3.729889 -0.193065 31.849529 0.33114942E+03 0.70351276E+04 8.169821 5.575008 0.395674 2.259399 0.999009 22.258879 54.565142 0.819143 0.351964 -1.147445 -0.158585 -0.012124 0.085523 0.180583 -0.008789 -0.021516 0.131451 -0.143778 -0.011246 -0.106163 -0.067522 0.173685 11.242534 6.200906 3.219190 1.814169 17.013888 8.217082 10.512808 0.001178 152 O 2.223160 5.964819 1.978542 -0.621350 40.940028 0.57743281E+03 0.14132360E+05 9.370752 7.339322 0.294699 2.110226 0.998780 28.990578 76.909705 0.715404 0.349818 -1.146304 -0.034350 -0.007708 0.003438 0.035372 -0.000520 0.015056 -0.020579 -0.128609 0.054812 -0.075908 0.011225 0.064682 10.965192 7.359445 -0.742647 1.276013 16.348652 -6.083602 9.187477 -0.013571 153 O 0.813820 4.357995 2.626069 -0.588405 36.757231 0.56217668E+03 0.13702133E+05 8.777075 7.379467 0.383755 2.159650 0.997395 28.402698 75.824292 0.691803 0.363252 -1.132659 -0.012103 0.030097 -0.030291 0.044383 0.026123 -0.000009 0.036349 0.137910 0.052873 -0.094028 0.028028 0.065999 9.711951 14.939494 2.974621 1.236677 7.288832 -1.263478 6.907527 0.000125 154 O 7.591456 5.835257 10.569642 -0.786754 51.366386 0.94359104E+03 0.26542056E+05 11.062254 9.356937 -0.530175 1.783240 0.998182 35.824445 107.490439 0.625807 0.347948 -1.129184 0.018686 0.022829 -0.051566 0.059408 0.047917 -0.039529 -0.001952 -0.035344 -0.021166 -0.065757 0.001749 0.064008 12.792825 10.716048 -1.454297 2.005119 13.618241 1.609732 14.044188 -0.023684 155 O 2.325291 1.388002 5.810394 -0.190518 31.209878 0.34577544E+03 0.74301861E+04 8.070831 5.732993 0.413390 2.270245 0.998577 22.338304 55.183181 0.799651 0.356451 -1.143119 0.050188 -0.033447 0.166437 0.177028 -0.150939 -0.002929 0.004661 -0.003826 -0.183030 -0.120470 -0.061105 0.181575 10.776789 12.040088 -7.679205 -3.063455 13.071408 2.999073 7.218871 0.005586 156 O 4.305635 12.091413 6.847156 -0.193065 31.849485 0.33114884E+03 0.70351128E+04 8.169817 5.575006 0.395679 2.259402 0.999009 22.258854 54.565087 0.819143 0.351964 -1.147444 0.158584 -0.012124 -0.085522 0.180582 0.008789 -0.021516 -0.131451 -0.143777 -0.011247 -0.106164 -0.067521 0.173685 11.242527 6.200906 -3.219188 1.814166 17.013892 -8.217070 10.512783 0.001184 157 O 5.489839 5.964819 8.598503 -0.621349 40.940152 0.57743467E+03 0.14132417E+05 9.370767 7.339332 0.294688 2.110221 0.998780 28.990637 76.909902 0.715404 0.349817 -1.146305 0.034351 -0.007707 -0.003438 0.035372 0.000520 0.015056 0.020578 -0.128609 0.054810 -0.075907 0.011225 0.064682 10.965211 7.359461 0.742653 1.276019 16.348684 6.083612 9.187489 -0.013562 158 O 6.899179 4.357995 7.950977 -0.588404 36.757383 0.56217957E+03 0.13702222E+05 8.777102 7.379488 0.383743 2.159646 0.997395 28.402746 75.824488 0.691802 0.363253 -1.132658 0.012103 0.030098 0.030291 0.044384 -0.026123 -0.000009 -0.036348 0.137910 0.052871 -0.094027 0.028027 0.066000 9.711984 14.939555 -2.974632 1.236689 7.288854 1.263480 6.907544 0.000130 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.475171 The total net atomic charge of the unit cell is -0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 156902 The rms potential error without charges in kcal/mol is= 6.83781 The rms potential error with partial charges in kcal/mol is= 1.03096 The RRMSE value at monopole order= 0.15077 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.03160 The RRMSE value at monopole order with cloud penetration is= 0.15087 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.44728 The RRMSE value at dipole order= 0.06541 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.44002 The RRMSE value at dipole order with cloud penetration= 0.06435 ****************************************************** 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.