320 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 18.876400 0.000000 0.000000 }, { 5.528786 18.048573 0.000000 }, { 5.528786 4.088750 17.579338 }] Cu 13.945088 8.330913 14.976014 0.802845 Cu 19.835924 8.508400 4.721634 0.802833 Cu 12.049994 17.054478 7.217549 0.802839 Cu 8.445778 4.263962 11.392993 0.802830 Cu 6.550684 12.643277 4.068035 0.802833 Cu 14.007462 4.542277 1.572120 0.802825 Cu 15.988884 13.806410 2.603324 0.802833 Cu 10.098048 13.628923 12.857704 0.802830 Cu 17.883978 5.082845 10.361789 0.802840 Cu 21.488194 17.873361 6.186345 0.802833 Cu 23.383288 9.494046 13.511303 0.802837 Cu 15.926510 17.595046 16.007218 0.802833 H 15.430468 9.512888 17.294553 0.102333 H 9.554535 7.004523 1.372946 0.145588 H 5.740613 7.305397 0.121297 0.142333 H 11.732758 9.801987 16.100916 0.106410 H 22.686231 9.188780 5.347635 0.102329 H 5.594298 8.279078 6.511387 0.145584 H 3.376750 4.969521 7.087989 0.142327 H 20.554196 5.974571 5.899626 0.106400 H 13.615192 19.556054 7.738425 0.102332 H 9.495806 2.942057 6.588736 0.145587 H 8.666410 0.876865 3.234598 0.142329 H 12.808575 17.573319 4.482731 0.106405 H 6.880580 3.189917 9.074454 0.102327 H 5.471180 3.984725 7.416723 0.145581 H 6.300576 7.719512 8.668372 0.142325 H 7.687197 6.810139 10.268091 0.106400 H 5.065304 10.117251 3.442034 0.102332 H 5.412451 8.144595 2.278282 0.145587 H 9.226373 9.295542 1.701680 0.142331 H 8.763014 11.214362 2.890043 0.106408 H 11.157155 3.778418 1.051244 0.102330 H 9.372688 2.851007 2.200933 0.145584 H 11.590236 3.039147 5.555071 0.142329 H 13.289190 3.968929 4.306938 0.106403 H 14.503504 12.624435 0.284785 0.102333 H 20.379437 15.132800 16.206392 0.145588 H 24.193359 14.831926 17.458041 0.142332 H 18.201214 12.335336 1.478422 0.106409 H 7.247741 12.948543 12.231703 0.102330 H 24.339674 13.858245 11.067951 0.145584 H 26.557222 17.167802 10.491349 0.142330 H 9.379776 16.162752 11.679712 0.106405 H 16.318780 2.581269 9.840913 0.102323 H 20.438166 19.195266 10.990602 0.145580 H 21.267562 21.260458 14.344740 0.142328 H 17.125397 4.564004 13.096607 0.106405 H 23.053392 18.947406 8.504884 0.102331 H 24.462792 18.152598 10.162615 0.145588 H 23.633396 14.417811 8.910966 0.142331 H 22.246775 15.327184 7.311247 0.106406 H 24.868668 12.020072 14.137304 0.102335 H 24.521521 13.992728 15.301056 0.145588 H 20.707599 12.841781 15.877658 0.142332 H 21.170958 10.922961 14.689295 0.106409 H 18.776817 18.358905 16.528094 0.102332 H 20.561284 19.286316 15.378405 0.145586 H 18.343736 19.098176 12.024267 0.142332 H 16.644782 18.168394 13.272400 0.106408 H 1.689174 1.249209 0.992002 0.072625 H 13.277812 9.819452 7.797667 0.072624 H 28.244798 20.888114 16.587336 0.072624 H 16.656160 12.317871 9.781671 0.072625 C 12.504235 6.493090 16.640777 0.603750 C 15.424193 20.254519 16.160158 0.593265 C 11.236949 5.695481 16.916070 -0.130014 C 11.087107 4.417626 16.401522 0.132211 C 15.554577 21.656187 16.751527 -0.123237 C 3.562549 0.022759 0.085436 0.091762 C 3.609035 1.334461 0.580997 -0.040963 C 4.701591 2.096380 0.167004 0.100286 C 14.583733 9.911347 17.377351 0.089268 C 8.859223 6.770905 0.787554 -0.170137 C 7.601976 7.373911 0.892327 0.110201 C 6.606902 6.947924 0.050980 -0.167130 C 12.419561 10.080963 16.676463 0.107988 C 20.566194 6.777758 2.554454 0.603751 C 23.954653 8.793664 16.066988 0.593264 C 20.278622 5.540436 1.715216 -0.130015 C 19.478752 5.628745 0.587150 0.132211 C 24.847186 8.656620 17.298244 -0.123237 C 1.127944 3.380430 0.002813 0.091761 C 1.887193 3.196469 1.168147 -0.040963 C 1.986686 4.308659 2.004045 0.100285 C 22.601645 8.329119 5.716977 0.089262 C 4.794875 7.796760 6.416458 -0.170141 C 4.654823 6.524750 6.980052 0.110199 C 3.487565 5.841599 6.755740 -0.167131 C 21.351784 6.448551 6.040964 0.107987 C 9.870751 18.485806 6.022857 0.603751 C 23.883910 17.737057 4.925203 0.593265 C 8.736941 18.532363 5.007826 -0.130013 C 7.471239 18.083525 5.349393 0.132211 C 25.262296 18.248289 4.512792 -0.123238 C 1.065211 0.853375 3.291907 0.091761 C 2.333003 1.259087 2.848732 -0.040958 C 3.381512 1.041956 3.742641 0.100287 C 13.748173 19.426853 6.817443 0.089268 C 9.068781 2.236776 6.140463 -0.170138 C 9.277102 2.026487 4.773845 0.110199 C 8.578345 1.019739 4.159271 -0.167131 C 13.276478 18.264159 4.912370 0.107987 C 10.625021 5.103338 9.728230 0.603754 C 15.488262 6.342078 10.208849 0.593265 C 11.758831 6.081433 9.452937 -0.130018 C 13.024533 5.850427 9.967485 0.132211 C 14.109876 6.627952 9.617480 -0.123238 C 13.901775 7.669014 8.704233 0.091761 C 12.633983 8.008757 8.208672 -0.040964 C 11.585474 7.187277 8.622665 0.100288 C 6.747599 4.116224 8.991656 0.089262 C 5.898205 4.581119 8.002115 -0.170143 C 5.689884 5.959846 7.897342 0.110195 C 6.388641 6.786512 8.738689 -0.167134 C 7.219294 6.235166 9.692544 0.107986 C 7.991537 11.438139 6.235215 0.603752 C 10.600365 12.877478 10.302019 0.593267 C 9.258823 11.350695 7.074453 -0.130016 C 9.408665 12.141352 8.202519 0.132211 C 10.469981 11.983948 9.070763 -0.123239 C 11.404437 10.980291 8.786856 0.091761 C 11.357951 10.200459 7.621522 -0.040960 C 10.265395 10.431083 6.785624 0.100286 C 5.912039 9.946337 3.072692 0.089269 C 6.107763 8.767692 2.373211 -0.170137 C 7.365010 8.529037 1.809617 0.110199 C 8.360084 9.445014 2.033929 -0.167129 C 8.076211 10.590578 2.748705 0.107989 C 13.277192 7.045177 2.766812 0.603751 C 15.417519 11.475835 3.864466 0.593268 C 13.564764 8.142900 3.781843 -0.130015 C 14.364634 9.221633 3.440276 0.132211 C 14.524986 10.307635 4.276877 -0.123239 C 13.839042 10.300114 5.497762 0.091762 C 13.079793 9.206752 5.940937 -0.040960 C 12.980300 8.140629 5.047028 0.100286 C 11.241741 3.613427 1.972226 0.089264 C 10.172111 3.052732 2.649206 -0.170140 C 10.312163 2.791954 4.015824 0.110198 C 11.479421 3.165197 4.630398 -0.167132 C 12.491602 3.723890 3.877299 0.107988 C 17.429737 15.644233 0.938561 0.603752 C 14.509779 1.882804 1.419180 0.593265 C 18.697023 16.441842 0.663268 -0.130015 C 18.846865 17.719697 1.177816 0.132211 C 14.379395 0.481136 0.827811 -0.123238 C 20.842637 4.065991 17.493902 0.091761 C 26.324937 20.802862 16.998341 -0.040960 C 25.232381 20.040943 17.412334 0.100286 C 15.350239 12.225976 0.201987 0.089268 C 21.074749 15.366418 16.791784 -0.170137 C 22.331996 14.763412 16.687011 0.110200 C 23.327070 15.189399 17.528358 -0.167130 C 17.514411 12.056360 0.902875 0.107988 C 9.367778 15.359565 15.024884 0.603753 C 5.979319 13.343659 1.512350 0.593266 C 9.655350 16.596887 15.864122 -0.130017 C 10.455220 16.508578 16.992188 0.132211 C 5.086786 13.480703 0.281094 -0.123238 C 23.277242 14.668143 -0.002813 0.091761 C 28.046779 18.940854 16.411191 -0.040960 C 27.947286 17.828664 15.575293 0.100287 C 7.332327 13.808204 11.862361 0.089265 C 25.139097 14.340563 11.162880 -0.170140 C 25.279149 15.612573 10.599286 0.110197 C 26.446407 16.295724 10.823598 -0.167131 C 8.582188 15.688772 11.538374 0.107989 C 20.063221 3.651517 11.556481 0.603752 C 6.050062 4.400266 12.654135 0.593266 C 21.197031 3.604960 12.571512 -0.130015 C 22.462733 4.053798 12.229945 0.132211 C 4.671676 3.889034 13.066546 -0.123238 C 9.992361 21.283948 14.287431 0.091762 C 27.600969 20.878236 14.730606 -0.040964 C 26.552460 21.095367 13.836697 0.100285 C 16.185799 2.710470 10.761895 0.089265 C 20.865191 19.900547 11.438875 -0.170142 C 20.656870 20.110836 12.805493 0.110197 C 21.355627 21.117584 13.420067 -0.167135 C 16.657494 3.873164 12.666968 0.107986 C 19.308951 17.033985 7.851108 0.603751 C 14.445710 15.795245 7.370489 0.593267 C 18.175141 16.055890 8.126401 -0.130016 C 16.909439 16.286896 7.611853 0.132211 C 15.824096 15.509371 7.961858 -0.123236 C 16.032197 14.468309 8.875105 0.091762 C 17.299989 14.128566 9.370666 -0.040958 C 18.348498 14.950046 8.956673 0.100286 C 23.186373 18.021099 8.587682 0.089269 C 24.035767 17.556204 9.577223 -0.170136 C 24.244088 16.177477 9.681996 0.110200 C 23.545331 15.350811 8.840649 -0.167130 C 22.714678 15.902157 7.886794 0.107987 C 21.942435 10.699184 11.344123 0.603753 C 19.333607 9.259845 7.277319 0.593267 C 20.675149 10.786628 10.504885 -0.130017 C 20.525307 9.995971 9.376819 0.132211 C 19.463991 10.153375 8.508575 -0.123238 C 18.529535 11.157032 8.792482 0.091760 C 18.576021 11.936864 9.957816 -0.040964 C 19.668577 11.706240 10.793714 0.100286 C 24.021933 12.190986 14.506646 0.089267 C 23.826209 13.369631 15.206127 -0.170137 C 22.568962 13.608286 15.769721 0.110199 C 21.573888 12.692309 15.545409 -0.167130 C 21.857761 11.546745 14.830633 0.107988 C 16.656780 15.092146 14.812526 0.603753 C 14.516453 10.661488 13.714872 0.593267 C 16.369208 13.994423 13.797495 -0.130017 C 15.569338 12.915690 14.139062 0.132211 C 15.408986 11.829688 13.302461 -0.123238 C 16.094930 11.837209 12.081576 0.091761 C 16.854179 12.930571 11.638401 -0.040963 C 16.953672 13.996694 12.532310 0.100286 C 18.692231 18.523896 15.607112 0.089264 C 19.761861 19.084591 14.930132 -0.170139 C 19.621809 19.345369 13.563514 0.110201 C 18.454551 18.972126 12.948940 -0.167131 C 17.442370 18.413433 13.702039 0.107986 C 2.407589 1.780505 1.413906 -0.069332 C 12.559397 9.288157 7.375763 -0.069332 C 27.526383 20.356818 16.165432 -0.069331 C 17.374575 12.849166 10.203575 -0.069332 N 13.619864 9.541940 16.537938 -0.190992 N 21.457583 7.671499 5.547336 -0.190990 N 13.112655 18.424994 6.215351 -0.190993 N 7.383117 4.929626 9.831069 -0.190991 N 6.875908 10.847613 3.242333 -0.190990 N 12.385803 3.927635 2.574318 -0.190988 N 16.314108 12.595383 1.041400 -0.190991 N 8.476389 14.465824 12.032002 -0.190990 N 16.821317 3.712329 11.363987 -0.190994 N 22.550855 17.207697 7.748269 -0.190988 N 23.058064 11.289710 14.337005 -0.190992 N 17.548169 18.209688 15.005020 -0.190991 Cl 12.280240 3.826534 15.288750 -0.054982 Cl 7.822272 16.996144 0.557089 -0.010301 Cl 4.900386 3.733469 0.701240 -0.049599 Cl 18.663870 7.126224 0.263514 -0.054987 Cl 6.491381 6.192560 16.428067 -0.010298 Cl 2.897043 4.237704 3.477545 -0.049599 Cl 7.255530 17.297344 6.881256 -0.054988 Cl 18.541874 1.109221 2.309925 -0.010296 Cl 5.005031 1.496738 3.339723 -0.049593 Cl 13.240242 4.536492 11.080257 -0.054996 Cl 15.301512 8.567507 8.232580 -0.010304 Cl 9.961955 7.476693 8.088429 -0.049604 Cl 8.215532 13.359100 8.526155 -0.054991 Cl 12.673500 10.764474 9.940940 -0.010302 Cl 10.066600 9.539867 5.312124 -0.049600 Cl 15.179516 9.197613 1.908413 -0.054993 Cl 14.004391 11.713401 6.479744 -0.010303 Cl 12.069943 6.721512 5.449946 -0.049598 Cl 17.653732 18.310789 2.290588 -0.054991 Cl 22.111700 5.141179 17.022249 -0.010300 Cl 25.033586 18.403854 16.878098 -0.049600 Cl 11.270102 15.011099 17.315824 -0.054994 Cl 23.442591 15.944763 1.151271 -0.010305 Cl 27.036929 17.899619 14.101793 -0.049601 Cl 22.678442 4.839979 10.698082 -0.054992 Cl 11.392098 21.028102 15.269413 -0.010302 Cl 24.928941 20.640585 14.239615 -0.049600 Cl 16.693730 17.600831 6.499081 -0.054987 Cl 14.632460 13.569816 9.346758 -0.010293 Cl 19.972017 14.660630 9.490909 -0.049597 Cl 21.718440 8.778223 9.053183 -0.054981 Cl 17.260472 11.372849 7.638398 -0.010299 Cl 19.867372 12.597456 12.267214 -0.049602 Cl 14.754456 12.939710 15.670925 -0.054990 Cl 15.929581 10.423922 11.099594 -0.010300 Cl 17.864029 15.415811 12.129392 -0.049600 O 12.485975 7.176739 15.589181 -0.549799 O 13.425201 6.391033 17.449778 -0.557125 O 15.832763 19.322066 16.900951 -0.535442 O 14.969275 20.138376 15.013634 -0.549585 O 19.729591 7.014935 3.458559 -0.549796 O 21.567245 7.434315 2.271778 -0.557127 O 24.562236 9.034854 14.990956 -0.535439 O 22.728510 8.693482 16.213599 -0.549587 O 10.519070 17.412233 6.049050 -0.549800 O 10.042915 19.480033 6.726382 -0.557117 O 23.112018 18.608960 5.403889 -0.535427 O 23.639618 16.529509 4.794413 -0.549575 O 9.976702 5.321035 10.779826 -0.549801 O 10.452857 4.192870 8.919229 -0.557124 O 16.260154 5.678315 9.468056 -0.535442 O 15.732554 6.743027 11.355373 -0.549590 O 8.009797 12.307520 5.331110 -0.549799 O 7.070571 10.673290 6.517891 -0.557121 O 10.191795 12.367183 11.378051 -0.535441 O 11.055283 14.020506 10.155408 -0.549588 O 14.113795 6.110846 2.740619 -0.549795 O 12.276141 7.171766 2.063287 -0.557127 O 14.809936 12.469252 3.385780 -0.535442 O 16.643662 11.355730 3.995256 -0.549589 O 17.447997 14.960584 1.990157 -0.549801 O 16.508771 15.746290 0.129560 -0.557124 O 14.101209 2.815257 0.678387 -0.535439 O 14.964697 1.998947 2.565704 -0.549589 O 10.204381 15.122388 14.120779 -0.549798 O 8.366727 14.703008 15.307560 -0.557129 O 5.371736 13.102469 2.588382 -0.535444 O 7.205462 13.443841 1.365739 -0.549589 O 19.414902 4.725090 11.530288 -0.549798 O 19.891057 2.657290 10.852956 -0.557127 O 6.821954 3.528363 12.175449 -0.535445 O 6.294354 5.607814 12.784925 -0.549589 O 19.957270 16.816288 6.799512 -0.549784 O 19.481115 17.944453 8.660109 -0.557111 O 13.673818 16.459008 8.111282 -0.535441 O 14.201418 15.394296 6.223965 -0.549587 O 21.924175 9.829803 12.248228 -0.549796 O 22.863401 11.464033 11.061447 -0.557122 O 19.742177 9.770140 6.201287 -0.535440 O 18.878689 8.116817 7.423930 -0.549583 O 15.820177 16.026477 14.838719 -0.549798 O 17.657831 14.965557 15.516051 -0.557128 O 15.124036 9.668071 14.193558 -0.535442 O 13.290310 10.781593 13.584082 -0.549587 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 13.945088 8.330913 14.976014 0.802845 59.008963 0.93251546E+03 0.24963780E+05 13.559544 10.813369 0.688611 2.130787 0.998097 41.845409 105.210684 0.486580 0.470216 -1.097195 -0.001514 -0.069282 -0.122523 0.140763 0.026119 -0.022740 0.058613 0.058022 -0.039322 -0.086406 0.040810 0.045596 16.679075 11.897318 6.450155 -5.584570 21.186265 -4.538507 16.953642 0.655304 2 Cu 19.835924 8.508400 4.721634 0.802833 59.010275 0.93253939E+03 0.24964594E+05 13.559771 10.813533 0.688589 2.130777 0.998097 41.845713 105.211992 0.486575 0.470218 -1.097193 -0.129555 0.038102 -0.039725 0.140764 -0.006931 0.057283 0.014452 -0.037470 -0.143533 -0.086412 0.040817 0.045596 16.679377 12.659474 -4.211643 -0.790466 14.406309 8.136093 22.972350 0.655304 3 Cu 12.049994 17.054478 7.217549 0.802839 59.009583 0.93252687E+03 0.24964165E+05 13.559638 10.813437 0.688624 2.130789 0.998097 41.845606 105.211388 0.486579 0.470216 -1.097194 -0.066690 -0.115075 0.046112 0.140770 0.056690 0.025717 -0.028520 0.025944 0.094892 -0.086421 0.040827 0.045594 16.679200 24.002309 -5.198661 4.024479 14.779958 -5.335776 11.255333 0.655307 4 Cu 8.445778 4.263962 11.392993 0.802830 59.009723 0.93252952E+03 0.24964274E+05 13.559738 10.813516 0.688564 2.130774 0.998097 41.845324 105.211052 0.486572 0.470222 -1.097190 0.066698 -0.018850 0.122539 0.140783 0.037882 0.049403 -0.038927 -0.018790 -0.039277 -0.086428 0.040846 0.045582 16.679324 24.002489 2.742151 -5.975265 9.081584 -4.010417 16.953899 0.655409 5 Cu 6.550684 12.643277 4.068035 0.802833 59.010303 0.93253932E+03 0.24964589E+05 13.559764 10.813523 0.688603 2.130780 0.998097 41.845767 105.212088 0.486576 0.470217 -1.097193 0.001516 0.135038 0.039724 0.140768 -0.016238 0.030601 0.050542 0.023266 -0.143537 -0.086419 0.040825 0.045594 16.679373 11.897519 -3.978233 7.547763 15.168254 -3.138813 22.972345 0.655277 6 Cu 14.007462 4.542277 1.572120 0.802825 59.010533 0.93254491E+03 0.24964784E+05 13.559828 10.813581 0.688573 2.130773 0.998097 41.845737 105.212229 0.486572 0.470219 -1.097192 0.129556 0.030061 -0.046113 0.140765 0.054222 -0.019725 0.032936 0.042011 0.094907 -0.086410 0.040815 0.045595 16.679444 12.659531 -1.724033 -3.923089 26.123324 5.410882 11.255477 0.655302 7 Cu 15.988884 13.806410 2.603324 0.802833 59.010251 0.93253844E+03 0.24964560E+05 13.559759 10.813520 0.688606 2.130782 0.998097 41.845741 105.212018 0.486576 0.470217 -1.097193 0.001515 0.069287 0.122531 0.140772 0.026129 -0.022754 0.058627 0.058004 -0.039297 -0.086423 0.040831 0.045592 16.679366 11.897511 6.450292 -5.584683 21.186653 -4.538620 16.953933 0.655312 8 Cu 10.098048 13.628923 12.857704 0.802830 59.010234 0.93253904E+03 0.24964583E+05 13.559768 10.813534 0.688589 2.130778 0.998097 41.845690 105.211942 0.486574 0.470218 -1.097193 0.129558 -0.038103 0.039726 0.140767 -0.006932 0.057284 0.014451 -0.037468 -0.143536 -0.086414 0.040819 0.045594 16.679369 12.659473 -4.211638 -0.790462 14.406297 8.136081 22.972337 0.655278 9 Cu 17.883978 5.082845 10.361789 0.802840 59.009036 0.93251791E+03 0.24963855E+05 13.559534 10.813366 0.688617 2.130788 0.998097 41.845526 105.210912 0.486582 0.470214 -1.097196 0.066682 0.115056 -0.046108 0.140749 0.056671 0.025717 -0.028485 0.025936 0.094936 -0.086393 0.040788 0.045605 16.679056 24.002080 -5.198596 4.024432 14.779839 -5.335727 11.255248 0.655198 10 Cu 21.488194 17.873361 6.186345 0.802833 59.010764 0.93254900E+03 0.24964903E+05 13.559793 10.813548 0.688629 2.130785 0.998097 41.846098 105.212909 0.486577 0.470214 -1.097195 -0.066679 0.018840 -0.122509 0.140746 0.037895 0.049369 -0.038902 -0.018817 -0.039357 -0.086398 0.040787 0.045611 16.679405 24.002620 2.742178 -5.975315 9.081623 -4.010443 16.953973 0.655154 11 Cu 23.383288 9.494046 13.511303 0.802837 59.009446 0.93252449E+03 0.24964089E+05 13.559636 10.813438 0.688593 2.130781 0.998097 41.845487 105.211120 0.486577 0.470217 -1.097193 -0.001512 -0.135033 -0.039726 0.140764 -0.016231 0.030588 0.050533 0.023291 -0.143527 -0.086404 0.040808 0.045596 16.679195 11.897395 -3.978182 7.547654 15.168114 -3.138753 22.972077 0.655323 12 Cu 15.926510 17.595046 16.007218 0.802833 59.009971 0.93253397E+03 0.24964412E+05 13.559727 10.813503 0.688594 2.130780 0.998097 41.845611 105.211650 0.486575 0.470218 -1.097193 -0.129562 -0.030062 0.046114 0.140771 0.054227 -0.019734 0.032938 0.042014 0.094897 -0.086418 0.040826 0.045592 16.679313 12.659444 -1.724011 -3.923062 26.123091 5.410843 11.255404 0.655284 13 H 15.430468 9.512888 17.294553 0.102333 1.186750 0.86598311E+01 0.86590101E+02 1.854971 1.724820 -0.832237 2.489834 0.998697 3.475606 9.772977 0.475486 1.288278 -0.708785 0.047514 -0.014992 -0.003911 0.049977 -0.007542 -0.000598 0.008361 0.021857 -0.020518 -0.016414 -0.000715 0.017129 1.905054 2.352632 -0.490863 0.041183 1.763705 -0.016094 1.598824 0.001242 14 H 9.554535 7.004523 1.372946 0.145588 0.986961 0.70308275E+01 0.67511145E+02 1.706315 1.604967 -1.066908 2.398873 0.997093 3.427491 9.809063 0.464280 1.373906 -0.689432 0.031696 0.009152 0.024646 0.041180 -0.002359 0.005269 0.008737 0.010963 0.006123 -0.013286 0.003413 0.009873 1.743283 1.940032 0.066268 0.464583 1.527169 0.176068 1.762649 0.000760 15 H 5.740613 7.305397 0.121297 0.142333 1.038904 0.75654907E+01 0.73219744E+02 1.706121 1.621299 -0.855309 2.495712 0.999328 3.267239 9.072517 0.485729 1.302928 -0.705970 -0.038020 0.012392 0.001533 0.040018 -0.004225 0.006282 0.008383 0.022072 -0.010965 -0.016974 0.001906 0.015068 1.725273 2.111191 -0.298210 -0.092728 1.588240 0.122071 1.476387 0.000707 16 H 11.732758 9.801987 16.100916 0.106410 1.343839 0.10225681E+02 0.10609480E+03 1.988237 1.856211 -1.062804 2.383539 0.996145 3.516597 9.921993 0.467208 1.263553 -0.715519 -0.043926 -0.010831 -0.034129 0.056671 -0.005837 0.018142 0.010964 0.025417 -0.010908 -0.025424 -0.000328 0.025752 2.035226 2.203231 0.314462 0.478257 1.840697 0.274830 2.061750 0.001312 17 H 22.686231 9.188780 5.347635 0.102329 1.186757 0.86598985E+01 0.86590965E+02 1.854981 1.724829 -0.832242 2.489830 0.998697 3.475621 9.773038 0.475484 1.288281 -0.708784 0.007027 0.047541 -0.013717 0.049976 0.003012 0.004921 -0.009049 -0.017091 -0.033493 -0.016414 -0.000715 0.017129 1.905064 1.624926 0.151832 -0.121789 2.327912 -0.472483 1.762354 0.001240 18 H 5.594298 8.279078 6.511387 0.145584 0.986961 0.70308276E+01 0.67511157E+02 1.706317 1.604969 -1.066912 2.398872 0.997093 3.427493 9.809075 0.464279 1.373909 -0.689432 0.034219 0.022667 0.003331 0.041180 0.003530 0.004671 -0.005082 0.005977 -0.029758 -0.013287 0.003413 0.009874 1.743286 2.099710 0.418605 0.089466 1.668590 -0.069976 1.461556 0.000763 19 H 3.376750 4.969521 7.087989 0.142327 1.038906 0.75655091E+01 0.73219967E+02 1.706125 1.621303 -0.855316 2.495709 0.999328 3.267240 9.072523 0.485728 1.302931 -0.705970 -0.007024 -0.037612 0.011723 0.040018 0.007946 0.004399 -0.007140 -0.005074 -0.037868 -0.016974 0.001906 0.015068 1.725277 1.496920 0.030295 0.049416 2.150278 -0.296947 1.528633 0.000726 20 H 20.554196 5.974571 5.899626 0.106400 1.343862 0.10225901E+02 0.10609775E+03 1.988270 1.856239 -1.062817 2.383533 0.996145 3.516628 9.922139 0.467201 1.263564 -0.715517 -0.046996 -0.031545 -0.002818 0.056671 0.017378 0.005008 -0.011778 0.006966 -0.046070 -0.025423 -0.000328 0.025752 2.035261 2.475250 0.453761 0.247152 1.899748 0.131317 1.730784 0.001336 21 H 13.615192 19.556054 7.738425 0.102332 1.186747 0.86597979E+01 0.86589712E+02 1.854971 1.724820 -0.832240 2.489833 0.998697 3.475601 9.772969 0.475485 1.288282 -0.708784 -0.000418 0.007478 0.049412 0.049977 0.007587 -0.001895 0.002483 -0.002894 0.050469 -0.016414 -0.000715 0.017129 1.905053 1.539295 -0.057998 -0.234677 1.668483 0.255410 2.507380 0.001248 22 H 9.495806 2.942057 6.588736 0.145587 0.986957 0.70307981E+01 0.67510796E+02 1.706313 1.604965 -1.066908 2.398874 0.997093 3.427483 9.809038 0.464280 1.373908 -0.689432 0.018034 0.030264 0.021324 0.041180 0.009892 -0.001155 0.002843 -0.010162 0.010812 -0.013286 0.003413 0.009873 1.743281 1.599701 0.335135 0.097122 1.941300 0.375473 1.688840 0.000768 23 H 8.666410 0.876865 3.234598 0.142329 1.038904 0.75654962E+01 0.73219815E+02 1.706123 1.621301 -0.855314 2.495710 0.999328 3.267238 9.072517 0.485728 1.302931 -0.705970 0.000713 -0.007564 -0.039290 0.040018 0.010207 0.000379 0.006936 -0.008465 0.032691 -0.016974 0.001906 0.015068 1.725275 1.466078 0.064441 -0.118267 1.460332 0.055381 2.249416 0.000717 24 H 12.808575 17.573319 4.482731 0.106405 1.343848 0.10225768E+02 0.10609595E+03 1.988249 1.856221 -1.062810 2.383536 0.996145 3.516605 9.922030 0.467206 1.263556 -0.715518 -0.023222 -0.042038 -0.030087 0.056671 0.015904 -0.001355 0.016932 -0.015569 0.025168 -0.025424 -0.000329 0.025752 2.035238 2.047940 0.474404 0.261363 2.224668 0.323607 1.833107 0.001317 25 H 6.880580 3.189917 9.074454 0.102327 1.186756 0.86598843E+01 0.86590780E+02 1.854980 1.724828 -0.832241 2.489831 0.998697 3.475618 9.773024 0.475484 1.288281 -0.708784 0.000418 -0.049821 0.003911 0.049976 -0.000127 0.007819 -0.003021 -0.026556 -0.020518 -0.016414 -0.000715 0.017129 1.905062 1.539302 -0.241717 -0.003326 2.577054 0.044091 1.598831 0.001249 26 H 5.471180 3.984725 7.416723 0.145581 0.986965 0.70308719E+01 0.67511680E+02 1.706322 1.604974 -1.066912 2.398871 0.997093 3.427502 9.809104 0.464278 1.373909 -0.689432 -0.018034 -0.027625 -0.024646 0.041180 0.001116 0.009897 0.002479 -0.011725 0.006123 -0.013287 0.003413 0.009873 1.743291 1.599710 0.170520 0.304422 1.867506 0.392642 1.762657 0.000768 27 H 6.300576 7.719512 8.668372 0.142325 1.038909 0.75655361E+01 0.73220287E+02 1.706127 1.621305 -0.855315 2.495709 0.999328 3.267247 9.072543 0.485728 1.302930 -0.705970 -0.000713 0.039982 -0.001533 0.040018 0.002681 0.009856 0.003551 -0.023017 -0.010965 -0.016974 0.001906 0.015068 1.725279 1.466081 -0.100593 0.089559 2.233365 -0.124416 1.476392 0.000719 28 H 7.687197 6.810139 10.268091 0.106400 1.343854 0.10225818E+02 0.10609660E+03 1.988256 1.856227 -1.062815 2.383534 0.996145 3.516613 9.922060 0.467205 1.263558 -0.715518 0.023222 0.038828 0.034129 0.056671 0.002283 0.015797 0.014134 -0.027594 -0.010907 -0.025423 -0.000328 0.025752 2.035246 2.047948 0.362042 0.402863 1.996020 0.376792 2.061770 0.001325 29 H 5.065304 10.117251 3.442034 0.102332 1.186750 0.86598339E+01 0.86590155E+02 1.854973 1.724822 -0.832239 2.489833 0.998697 3.475608 9.772991 0.475485 1.288280 -0.708784 -0.047514 0.007205 0.013717 0.049977 -0.002291 -0.007210 0.007355 0.017532 -0.033493 -0.016414 -0.000715 0.017129 1.905056 2.352635 -0.071090 -0.487431 1.600186 0.021940 1.762347 0.001234 30 H 5.412451 8.144595 2.278282 0.145587 0.986961 0.70308312E+01 0.67511194E+02 1.706316 1.604968 -1.066908 2.398873 0.997093 3.427492 9.809069 0.464280 1.373907 -0.689432 -0.031696 -0.026078 -0.003330 0.041180 0.004598 -0.003491 0.005955 -0.000997 -0.029757 -0.013286 0.003413 0.009873 1.743285 1.940033 0.467518 -0.040703 1.828265 0.106038 1.461556 0.000759 31 H 9.226373 9.295542 1.701680 0.142331 1.038904 0.75654911E+01 0.73219749E+02 1.706122 1.621300 -0.855310 2.495712 0.999328 3.267238 9.072514 0.485729 1.302929 -0.705970 0.038020 -0.004301 -0.011723 0.040018 0.005162 -0.005538 0.006297 0.013104 -0.037869 -0.016974 0.001906 0.015068 1.725274 2.111192 -0.157875 -0.269450 1.535999 0.134222 1.528630 0.000706 32 H 8.763014 11.214362 2.890043 0.106408 1.343842 0.10225710E+02 0.10609519E+03 1.988241 1.856214 -1.062808 2.383538 0.996145 3.516599 9.922003 0.467208 1.263554 -0.715519 0.043926 0.035695 0.002818 0.056671 0.016348 -0.009795 0.008238 0.013696 -0.046071 -0.025424 -0.000328 0.025752 2.035230 2.203235 0.537064 0.197942 2.171695 0.197846 1.730761 0.001303 33 H 11.157155 3.778418 1.051244 0.102330 1.186753 0.86598552E+01 0.86590401E+02 1.854974 1.724823 -0.832239 2.489832 0.998697 3.475610 9.772991 0.475485 1.288279 -0.708785 -0.007027 0.002590 -0.049412 0.049976 0.005475 0.001818 -0.002539 0.010896 0.050469 -0.016414 -0.000715 0.017129 1.905057 1.624920 -0.084226 0.175474 1.582865 -0.299194 2.507385 0.001245 34 H 9.372688 2.851007 2.200933 0.145584 0.986963 0.70308525E+01 0.67511455E+02 1.706320 1.604971 -1.066913 2.398871 0.997093 3.427499 9.809096 0.464279 1.373909 -0.689432 -0.034218 -0.008379 -0.021323 0.041180 0.005349 0.002380 -0.001937 0.019500 0.010812 -0.013286 0.003413 0.009873 1.743289 2.099714 0.181971 0.387456 1.441303 -0.017111 1.688848 0.000763 35 H 11.590236 3.039147 5.555071 0.142329 1.038907 0.75655213E+01 0.73220119E+02 1.706126 1.621304 -0.855314 2.495710 0.999328 3.267244 9.072538 0.485728 1.302931 -0.705970 0.007024 -0.002897 0.039290 0.040018 0.006085 0.006743 -0.001669 0.018446 0.032691 -0.016974 0.001906 0.015068 1.725278 1.496921 0.054994 0.018313 1.429493 -0.129301 2.249419 0.000725 36 H 13.289190 3.968929 4.306938 0.106403 1.343858 0.10225863E+02 0.10609726E+03 1.988265 1.856234 -1.062815 2.383534 0.996145 3.516623 9.922119 0.467202 1.263563 -0.715517 0.046996 0.009891 0.030086 0.056671 0.008815 0.015792 -0.006255 0.030713 0.025168 -0.025424 -0.000328 0.025752 2.035255 2.475242 0.343520 0.385972 1.797401 0.155120 1.833122 0.001336 37 H 14.503504 12.624435 0.284785 0.102333 1.186750 0.86598341E+01 0.86590155E+02 1.854973 1.724822 -0.832239 2.489833 0.998697 3.475608 9.772990 0.475485 1.288280 -0.708784 -0.047514 0.014992 0.003911 0.049977 -0.007542 -0.000599 0.008361 0.021857 -0.020518 -0.016414 -0.000715 0.017129 1.905055 2.352634 -0.490863 0.041183 1.763706 -0.016094 1.598825 0.001234 38 H 20.379437 15.132800 16.206392 0.145588 0.986962 0.70308369E+01 0.67511261E+02 1.706316 1.604968 -1.066910 2.398872 0.997093 3.427494 9.809075 0.464280 1.373906 -0.689432 -0.031696 -0.009152 -0.024646 0.041180 -0.002359 0.005269 0.008737 0.010963 0.006123 -0.013286 0.003413 0.009873 1.743285 1.940033 0.066268 0.464584 1.527170 0.176069 1.762651 0.000764 39 H 24.193359 14.831926 17.458041 0.142332 1.038902 0.75654777E+01 0.73219583E+02 1.706119 1.621298 -0.855309 2.495713 0.999328 3.267236 9.072505 0.485730 1.302929 -0.705970 0.038020 -0.012392 -0.001533 0.040018 -0.004225 0.006282 0.008383 0.022072 -0.010965 -0.016974 0.001906 0.015068 1.725271 2.111189 -0.298209 -0.092728 1.588239 0.122071 1.476386 0.000713 40 H 18.201214 12.335336 1.478422 0.106409 1.343843 0.10225722E+02 0.10609535E+03 1.988243 1.856216 -1.062808 2.383537 0.996145 3.516603 9.922021 0.467207 1.263555 -0.715518 0.043926 0.010831 0.034129 0.056671 -0.005836 0.018142 0.010964 0.025417 -0.010908 -0.025424 -0.000328 0.025752 2.035232 2.203238 0.314464 0.478259 1.840702 0.274832 2.061757 0.001317 41 H 7.247741 12.948543 12.231703 0.102330 1.186751 0.86598422E+01 0.86590249E+02 1.854974 1.724823 -0.832239 2.489833 0.998697 3.475608 9.772988 0.475485 1.288280 -0.708784 -0.007027 -0.047541 0.013717 0.049977 0.003012 0.004921 -0.009049 -0.017091 -0.033493 -0.016414 -0.000715 0.017129 1.905056 1.624919 0.151831 -0.121788 2.327902 -0.472480 1.762347 0.001241 42 H 24.339674 13.858245 11.067951 0.145584 0.986966 0.70308737E+01 0.67511708E+02 1.706322 1.604973 -1.066914 2.398870 0.997093 3.427504 9.809113 0.464279 1.373908 -0.689432 -0.034218 -0.022667 -0.003331 0.041180 0.003530 0.004671 -0.005082 0.005977 -0.029758 -0.013287 0.003413 0.009873 1.743291 2.099718 0.418607 0.089466 1.668595 -0.069976 1.461560 0.000766 43 H 26.557222 17.167802 10.491349 0.142330 1.038903 0.75654810E+01 0.73219612E+02 1.706119 1.621298 -0.855308 2.495713 0.999328 3.267234 9.072495 0.485730 1.302928 -0.705970 0.007024 0.037612 -0.011723 0.040018 0.007946 0.004399 -0.007140 -0.005074 -0.037869 -0.016974 0.001906 0.015068 1.725271 1.496916 0.030296 0.049415 2.150270 -0.296945 1.528628 0.000722 44 H 9.379776 16.162752 11.679712 0.106405 1.343844 0.10225727E+02 0.10609545E+03 1.988247 1.856219 -1.062808 2.383538 0.996145 3.516602 9.922028 0.467205 1.263559 -0.715518 0.046996 0.031545 0.002818 0.056671 0.017378 0.005008 -0.011778 0.006967 -0.046071 -0.025424 -0.000328 0.025752 2.035237 2.475218 0.453753 0.247147 1.899727 0.131314 1.730766 0.001326 45 H 16.318780 2.581269 9.840913 0.102323 1.186752 0.86598431E+01 0.86590249E+02 1.854975 1.724824 -0.832234 2.489834 0.998697 3.475609 9.772986 0.475485 1.288281 -0.708784 0.000418 -0.007477 -0.049412 0.049977 0.007587 -0.001895 0.002482 -0.002894 0.050468 -0.016414 -0.000715 0.017129 1.905058 1.539299 -0.057998 -0.234678 1.668487 0.255410 2.507387 0.001254 46 H 20.438166 19.195266 10.990602 0.145580 0.986973 0.70309416E+01 0.67512518E+02 1.706331 1.604981 -1.066917 2.398867 0.997093 3.427519 9.809165 0.464278 1.373908 -0.689432 -0.018034 -0.030263 -0.021323 0.041180 0.009892 -0.001155 0.002843 -0.010162 0.010812 -0.013287 0.003413 0.009873 1.743300 1.599717 0.335140 0.097124 1.941323 0.375479 1.688859 0.000770 47 H 21.267562 21.260458 14.344740 0.142328 1.038909 0.75655396E+01 0.73220331E+02 1.706127 1.621305 -0.855312 2.495710 0.999328 3.267248 9.072547 0.485728 1.302929 -0.705970 -0.000713 0.007564 0.039290 0.040017 0.010207 0.000379 0.006936 -0.008465 0.032691 -0.016974 0.001906 0.015068 1.725279 1.466081 0.064442 -0.118267 1.460336 0.055382 2.249421 0.000721 48 H 17.125397 4.564004 13.096607 0.106405 1.343827 0.10225559E+02 0.10609312E+03 1.988219 1.856195 -1.062800 2.383541 0.996145 3.516575 9.921879 0.467213 1.263547 -0.715520 0.023222 0.042038 0.030086 0.056671 0.015904 -0.001355 0.016932 -0.015569 0.025168 -0.025424 -0.000329 0.025753 2.035207 2.047908 0.474392 0.261356 2.224632 0.323599 1.833080 0.001336 49 H 23.053392 18.947406 8.504884 0.102331 1.186741 0.86597482E+01 0.86589089E+02 1.854965 1.724815 -0.832236 2.489836 0.998698 3.475591 9.772933 0.475485 1.288283 -0.708784 -0.000418 0.049822 -0.003910 0.049977 -0.000127 0.007819 -0.003021 -0.026556 -0.020518 -0.016414 -0.000715 0.017129 1.905047 1.539291 -0.241714 -0.003326 2.577032 0.044090 1.598819 0.001253 50 H 24.462792 18.152598 10.162615 0.145588 0.986956 0.70307830E+01 0.67510618E+02 1.706311 1.604963 -1.066910 2.398874 0.997094 3.427479 9.809025 0.464280 1.373909 -0.689432 0.018034 0.027625 0.024646 0.041180 0.001116 0.009897 0.002479 -0.011724 0.006123 -0.013286 0.003413 0.009873 1.743279 1.599700 0.170519 0.304419 1.867492 0.392639 1.762645 0.000769 51 H 23.633396 14.417811 8.910966 0.142331 1.038900 0.75654600E+01 0.73219379E+02 1.706119 1.621298 -0.855313 2.495712 0.999328 3.267231 9.072493 0.485729 1.302931 -0.705970 0.000713 -0.039982 0.001533 0.040018 0.002681 0.009855 0.003551 -0.023017 -0.010965 -0.016974 0.001906 0.015068 1.725271 1.466074 -0.100593 0.089558 2.233352 -0.124415 1.476385 0.000718 52 H 22.246775 15.327184 7.311247 0.106406 1.343847 0.10225756E+02 0.10609579E+03 1.988247 1.856220 -1.062808 2.383537 0.996145 3.516606 9.922033 0.467206 1.263556 -0.715518 -0.023222 -0.038828 -0.034129 0.056671 0.002283 0.015797 0.014135 -0.027594 -0.010908 -0.025424 -0.000328 0.025752 2.035237 2.047939 0.362039 0.402860 1.996011 0.376789 2.061761 0.001323 53 H 24.868668 12.020072 14.137304 0.102335 1.186746 0.86597973E+01 0.86589676E+02 1.854967 1.724817 -0.832234 2.489835 0.998698 3.475600 9.772954 0.475487 1.288277 -0.708785 0.047514 -0.007205 -0.013717 0.049976 -0.002291 -0.007211 0.007355 0.017532 -0.033493 -0.016414 -0.000715 0.017129 1.905049 2.352625 -0.071089 -0.487428 1.600180 0.021940 1.762340 0.001239 54 H 24.521521 13.992728 15.301056 0.145588 0.986959 0.70308157E+01 0.67511008E+02 1.706314 1.604966 -1.066907 2.398874 0.997093 3.427489 9.809058 0.464280 1.373907 -0.689432 0.031696 0.026079 0.003331 0.041180 0.004598 -0.003491 0.005955 -0.000997 -0.029757 -0.013286 0.003413 0.009873 1.743282 1.940030 0.467517 -0.040702 1.828263 0.106037 1.461554 0.000763 55 H 20.707599 12.841781 15.877658 0.142332 1.038901 0.75654682E+01 0.73219469E+02 1.706118 1.621297 -0.855308 2.495713 0.999328 3.267234 9.072498 0.485730 1.302929 -0.705970 -0.038020 0.004301 0.011723 0.040018 0.005162 -0.005538 0.006297 0.013104 -0.037868 -0.016974 0.001906 0.015068 1.725270 2.111187 -0.157874 -0.269449 1.535996 0.134222 1.528627 0.000717 56 H 21.170958 10.922961 14.689295 0.106409 1.343843 0.10225715E+02 0.10609525E+03 1.988241 1.856214 -1.062807 2.383538 0.996145 3.516600 9.922005 0.467208 1.263554 -0.715519 -0.043926 -0.035695 -0.002818 0.056671 0.016348 -0.009795 0.008238 0.013696 -0.046070 -0.025424 -0.000328 0.025752 2.035230 2.203235 0.537063 0.197942 2.171694 0.197846 1.730761 0.001332 57 H 18.776817 18.358905 16.528094 0.102332 1.186754 0.86598682E+01 0.86590580E+02 1.854976 1.724825 -0.832239 2.489832 0.998697 3.475616 9.773017 0.475485 1.288279 -0.708785 0.007027 -0.002590 0.049412 0.049976 0.005475 0.001819 -0.002539 0.010896 0.050469 -0.016414 -0.000715 0.017129 1.905059 1.624922 -0.084226 0.175474 1.582867 -0.299194 2.507387 0.001235 58 H 20.561284 19.286316 15.378405 0.145586 0.986964 0.70308584E+01 0.67511534E+02 1.706321 1.604972 -1.066915 2.398870 0.997093 3.427502 9.809110 0.464278 1.373909 -0.689432 0.034218 0.008379 0.021323 0.041180 0.005349 0.002380 -0.001937 0.019500 0.010812 -0.013287 0.003413 0.009873 1.743289 2.099715 0.181971 0.387456 1.441304 -0.017111 1.688849 0.000766 59 H 18.343736 19.098176 12.024267 0.142332 1.038904 0.75654873E+01 0.73219686E+02 1.706119 1.621298 -0.855308 2.495712 0.999328 3.267237 9.072503 0.485730 1.302927 -0.705970 -0.007024 0.002898 -0.039290 0.040018 0.006085 0.006743 -0.001669 0.018446 0.032691 -0.016974 0.001906 0.015068 1.725271 1.496916 0.054994 0.018313 1.429488 -0.129300 2.249409 0.000722 60 H 16.644782 18.168394 13.272400 0.106408 1.343840 0.10225691E+02 0.10609496E+03 1.988240 1.856213 -1.062804 2.383539 0.996145 3.516599 9.922006 0.467207 1.263556 -0.715518 -0.046996 -0.009891 -0.030086 0.056671 0.008815 0.015792 -0.006255 0.030712 0.025168 -0.025423 -0.000328 0.025752 2.035229 2.475207 0.343513 0.385964 1.797380 0.155116 1.833100 0.001324 61 H 1.689174 1.249209 0.992002 0.072625 1.534407 0.12938894E+02 0.14651531E+03 2.308148 2.161184 -1.986065 1.859258 0.994357 5.533401 17.909008 0.399579 1.353684 -0.683451 -0.019069 -0.014102 -0.011199 0.026229 -0.002265 -0.001799 -0.001330 -0.001387 0.002626 -0.003863 0.001931 0.001932 2.458038 2.544325 0.172748 0.137179 2.438491 0.101450 2.391299 0.000100 62 H 13.277812 9.819452 7.797667 0.072624 1.534405 0.12938873E+02 0.14651502E+03 2.308147 2.161182 -1.986065 1.859258 0.994357 5.533399 17.909001 0.399579 1.353685 -0.683451 0.019069 0.014102 0.011199 0.026229 -0.002265 -0.001799 -0.001330 -0.001388 0.002626 -0.003863 0.001932 0.001932 2.458037 2.544324 0.172747 0.137180 2.438489 0.101449 2.391297 0.000101 63 H 28.244798 20.888114 16.587336 0.072624 1.534406 0.12938884E+02 0.14651517E+03 2.308148 2.161183 -1.986065 1.859258 0.994357 5.533400 17.909002 0.399579 1.353685 -0.683451 0.019069 0.014103 0.011199 0.026229 -0.002265 -0.001799 -0.001330 -0.001388 0.002626 -0.003863 0.001931 0.001932 2.458037 2.544325 0.172748 0.137179 2.438490 0.101450 2.391298 0.000101 64 H 16.656160 12.317871 9.781671 0.072625 1.534408 0.12938900E+02 0.14651539E+03 2.308149 2.161184 -1.986064 1.859258 0.994357 5.533403 17.909015 0.399579 1.353684 -0.683451 -0.019069 -0.014103 -0.011199 0.026229 -0.002265 -0.001799 -0.001330 -0.001388 0.002625 -0.003863 0.001931 0.001932 2.458039 2.544326 0.172747 0.137180 2.438491 0.101449 2.391299 0.000102 65 C 12.504235 6.493090 16.640777 0.603750 24.975535 0.27294142E+03 0.58485198E+04 8.184455 6.046498 -0.682555 1.814733 0.998365 24.321999 72.112982 0.569063 0.502307 -0.991737 0.009846 0.021243 -0.025311 0.034479 -0.039225 -0.019908 0.048762 -0.077286 -0.036452 -0.049006 -0.039650 0.088656 9.675830 11.170074 3.930312 -0.289494 9.388520 -2.854641 8.468895 -0.001569 66 C 15.424193 20.254519 16.160158 0.593265 23.622897 0.27557203E+03 0.59069696E+04 7.878642 6.052619 -0.545406 1.860525 0.998542 24.111922 71.026572 0.573183 0.498520 -0.995650 -0.001036 -0.031195 0.014679 0.034492 0.012359 -0.044862 -0.011784 0.123308 -0.085114 -0.054140 -0.040092 0.094233 9.210515 5.603232 -1.341087 0.853946 13.782191 2.406989 8.246123 -0.001578 67 C 11.236949 5.695481 16.916070 -0.130014 48.429288 0.52829736E+03 0.13080825E+05 11.762820 7.804558 -0.365353 1.869116 0.997855 30.323230 90.372439 0.572137 0.432364 -1.050991 -0.007733 -0.000497 -0.000791 0.007789 -0.020673 0.052669 -0.057998 0.001391 0.144754 -0.060504 -0.044355 0.104859 15.002478 18.467131 5.318081 -5.285665 16.474065 2.080593 10.066239 0.010301 68 C 11.087107 4.417626 16.401522 0.132211 36.815710 0.44956099E+03 0.10697195E+05 9.914085 7.303540 -0.126886 1.960030 0.999295 27.779280 81.311311 0.578516 0.444948 -1.042886 0.032569 -0.015286 -0.033795 0.049361 -0.026203 -0.006155 -0.001824 0.027352 0.050739 -0.038424 0.014512 0.023911 11.772281 11.694055 2.566702 -3.255723 14.958783 3.268394 8.664006 0.005451 69 C 15.554577 21.656187 16.751527 -0.123237 46.978517 0.52140263E+03 0.12855006E+05 11.511955 7.739563 -0.303259 1.891298 0.998163 30.018919 88.985229 0.576655 0.430815 -1.052979 -0.008510 0.004700 -0.000287 0.009726 -0.027959 0.063352 -0.044866 -0.002679 0.110545 -0.060884 -0.040608 0.101492 14.694888 12.838953 0.488180 -4.473518 19.859422 6.260896 11.386289 0.005973 70 C 3.562549 0.022759 0.085436 0.091762 40.418058 0.49390908E+03 0.12044186E+05 10.595001 7.659675 -0.305384 1.890233 0.998924 28.963664 86.104809 0.563859 0.445456 -1.041546 -0.027479 -0.042849 0.010962 0.052070 0.019937 -0.006649 -0.021542 0.033703 0.013455 -0.035991 0.002721 0.033269 13.114527 12.600443 -1.223813 -5.293098 15.370034 5.387592 11.373102 0.011873 71 C 3.609035 1.334461 0.580997 -0.040963 46.151271 0.52127998E+03 0.12929349E+05 11.723266 7.938783 -0.457298 1.834162 0.998611 30.557220 92.669668 0.544669 0.453386 -1.033340 -0.045710 0.022368 0.035490 0.062042 -0.036534 -0.022240 -0.005761 0.012422 0.059910 -0.052078 0.013151 0.038927 15.285331 18.877984 -0.700809 -8.121508 14.008320 3.613152 12.969689 -0.001992 72 C 4.701591 2.096380 0.167004 0.100286 39.339686 0.48927757E+03 0.11903493E+05 10.377608 7.624530 -0.273241 1.900051 0.999258 28.900397 85.824238 0.565047 0.445556 -1.041460 0.014033 0.054138 0.004287 0.056091 -0.013737 0.013998 0.021920 -0.055281 -0.026024 -0.039616 -0.002743 0.042359 12.437950 15.938409 1.960765 -5.909458 11.722377 1.451931 9.653064 0.011168 73 C 14.583733 9.911347 17.377351 0.089268 26.328845 0.34804961E+03 0.78039610E+04 7.906081 6.386371 0.024193 2.022061 0.999364 26.730797 77.091082 0.621633 0.439439 -1.041382 -0.038242 0.005791 -0.017662 0.042520 0.008988 -0.009144 -0.035849 0.043220 -0.043980 -0.050320 0.011794 0.038526 8.564109 8.914459 -1.072317 1.505929 7.919647 2.866547 8.858222 0.000608 74 C 8.859223 6.770905 0.787554 -0.170137 33.046414 0.45778042E+03 0.10933567E+05 9.065629 7.230921 0.032349 1.993278 0.998672 29.700271 86.871845 0.598743 0.428313 -1.053702 0.001932 -0.000860 -0.005671 0.006053 0.017139 0.008071 -0.007857 0.008465 -0.008251 -0.022579 0.003427 0.019153 9.934933 10.137323 -2.420944 0.695215 10.014015 3.845739 9.653460 0.006987 75 C 7.601976 7.373911 0.892327 0.110201 34.118596 0.40107653E+03 0.92225121E+04 9.332182 6.792152 -0.073838 1.997017 0.999292 26.094337 73.702411 0.617540 0.431339 -1.057008 0.003169 -0.002013 -0.003682 0.005259 0.011584 -0.015917 -0.007361 -0.001768 0.004713 -0.017167 -0.006361 0.023527 11.038530 9.582842 -2.108436 -0.057845 12.928472 6.335999 10.604277 -0.003995 76 C 6.606902 6.947924 0.050980 -0.167130 31.986437 0.43569694E+03 0.10275607E+05 8.848892 7.036405 0.148397 2.034631 0.998929 29.251825 84.949322 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0.697012 7.109185 0.017248 309 O 19.957270 16.816288 6.799512 -0.549784 41.608439 0.59502909E+03 0.14793999E+05 9.863849 7.709821 -0.092849 1.996194 0.996323 29.242821 80.322690 0.657623 0.374612 -1.117609 -0.013167 -0.017609 0.022800 0.031675 -0.000480 -0.029945 0.008364 0.037610 0.026382 -0.027518 -0.014711 0.042230 11.734663 16.592074 2.201300 -6.430932 6.484214 -1.067701 12.127701 0.070689 310 O 19.481115 17.944453 8.660109 -0.557111 33.465255 0.53429563E+03 0.12860057E+05 8.241853 7.190556 0.490345 2.183756 0.997935 28.448053 75.509024 0.701246 0.362890 -1.132762 -0.010191 -0.000810 0.006577 0.012156 -0.059696 0.076747 0.042159 -0.051695 0.000164 -0.125763 0.056801 0.068961 8.743164 6.843157 1.607840 0.841827 10.575661 4.030350 8.810674 0.007057 311 O 13.673818 16.459008 8.111282 -0.535441 35.645490 0.54262289E+03 0.13158192E+05 8.791491 7.288687 0.059750 2.050864 0.997088 28.522962 76.886044 0.687981 0.367140 -1.125426 0.021759 -0.021083 0.002161 0.030375 -0.021135 -0.014340 0.002248 0.008188 -0.009519 -0.023217 -0.005048 0.028264 10.075551 13.338675 -5.419037 0.037538 9.786167 -0.342797 7.101811 0.063250 312 O 14.201418 15.394296 6.223965 -0.549587 32.510655 0.56440218E+03 0.13796534E+05 8.125625 7.459038 0.348281 2.134770 0.997125 28.867512 77.664970 0.677823 0.369665 -1.125543 0.007706 -0.021140 -0.007966 0.023869 0.055732 0.017015 -0.006792 -0.148406 0.170303 -0.123046 0.058443 0.064603 8.337709 6.789667 -0.182155 2.004495 7.622318 1.509203 10.601142 0.017238 313 O 21.924175 9.829803 12.248228 -0.549796 41.608277 0.59502657E+03 0.14793918E+05 9.863819 7.709800 -0.092818 1.996203 0.996323 29.242786 80.322499 0.657625 0.374612 -1.117610 -0.020693 0.020522 -0.012406 0.031674 0.001543 0.010050 -0.027305 -0.015456 0.075081 -0.027519 -0.014708 0.042228 11.734624 8.584250 -1.774544 5.191264 9.673486 -4.715437 16.946136 0.070716 314 O 22.863401 11.464033 11.061447 -0.557122 33.465637 0.53430366E+03 0.12860301E+05 8.241921 7.190613 0.490338 2.183750 0.997935 28.448215 75.509633 0.701242 0.362890 -1.132762 -0.003762 0.004249 -0.010747 0.012153 0.046672 -0.076490 0.057400 -0.039651 -0.046653 -0.125758 0.056800 0.068958 8.743238 11.156111 4.058554 -0.649616 8.514248 -0.899203 6.559356 0.007037 315 O 19.742177 9.770140 6.201287 -0.535440 35.645429 0.54262199E+03 0.13158162E+05 8.791471 7.288671 0.059748 2.050862 0.997088 28.522968 76.885986 0.687983 0.367139 -1.125426 -0.013784 0.008215 0.025790 0.030375 -0.005444 -0.014358 -0.008483 -0.005157 0.066396 -0.023218 -0.005048 0.028266 10.075529 7.055712 -1.100157 -3.331770 7.622155 2.100953 15.548720 0.063244 316 O 18.878689 8.116817 7.423930 -0.549583 32.510735 0.56440424E+03 0.13796599E+05 8.125647 7.459059 0.348280 2.134770 0.997125 28.867508 77.665039 0.677821 0.369666 -1.125542 -0.017955 -0.004687 0.015013 0.023869 -0.000427 0.004828 -0.022855 0.008604 -0.359996 -0.123042 0.058442 0.064601 8.337733 7.448886 1.890334 -0.834008 11.065189 0.520477 6.499125 0.017265 317 O 15.820177 16.026477 14.838719 -0.549798 41.608436 0.59502951E+03 0.14794012E+05 9.863854 7.709827 -0.092819 1.996203 0.996323 29.242800 80.322631 0.657622 0.374612 -1.117609 0.013561 -0.017926 -0.022315 0.031674 -0.023253 0.002274 0.005912 -0.035745 -0.075752 -0.027518 -0.014710 0.042229 11.734666 8.586156 -3.312611 -1.052029 19.372820 4.088367 7.245023 0.070662 318 O 17.657831 14.965557 15.516051 -0.557128 33.465768 0.53430617E+03 0.12860379E+05 8.241952 7.190639 0.490326 2.183746 0.997935 28.448243 75.509817 0.701240 0.362891 -1.132761 0.002961 -0.011565 -0.002280 0.012153 0.037879 0.019486 -0.084961 0.106572 0.017677 -0.125758 0.056800 0.068958 8.743272 11.014116 -0.093453 4.233311 6.509120 0.141656 8.706581 0.007018 319 O 15.124036 9.668071 14.193558 -0.535442 35.645246 0.54261886E+03 0.13158065E+05 8.791436 7.288648 0.059755 2.050865 0.997088 28.522917 76.885753 0.687984 0.367139 -1.125427 0.003819 0.021589 -0.021026 0.030377 -0.013345 -0.003009 -0.017211 -0.027489 -0.010608 -0.023217 -0.005047 0.028264 10.075482 6.957336 0.763683 -1.276205 13.469498 -5.138146 9.799612 0.063254 320 O 13.290310 10.781593 13.584082 -0.549587 32.510703 0.56440356E+03 0.13796577E+05 8.125636 7.459049 0.348283 2.134770 0.997125 28.867525 77.665042 0.677823 0.369665 -1.125543 -0.009738 0.011043 -0.018787 0.023869 -0.019442 0.006634 0.050705 0.161767 0.148135 -0.123041 0.058440 0.064601 8.337721 11.813714 0.372119 0.481476 6.090257 -0.807976 7.109191 0.017224 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 11.692195 The total net atomic charge of the unit cell is -0.000005 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= 153754 The rms potential error without charges in kcal/mol is= 7.47973 The rms potential error with partial charges in kcal/mol is= 0.70818 The RRMSE value at monopole order= 0.09468 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.69522 The RRMSE value at monopole order with cloud penetration is= 0.09295 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.74242 The RRMSE value at dipole order= 0.09926 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.73304 The RRMSE value at dipole order with cloud penetration= 0.09800 ****************************************************** 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.