130 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.481000 0.000000 0.000000 }, { -4.763191 11.947513 0.000000 }, { -3.507406 -3.890845 12.259758 }] Cu 3.858904 5.973757 0.000000 0.288927 Cu -1.753703 -1.945423 6.129879 0.271819 H 6.201356 0.000981 1.675909 0.098810 H 5.309087 -0.024125 2.952150 0.069565 H 0.018838 10.648915 0.545559 0.093602 H -0.774228 10.276328 1.847546 0.094069 H 2.212996 3.526638 1.295856 0.014167 H 2.029169 9.881934 2.043702 0.092626 H 1.133392 9.851243 3.318716 0.061177 H 10.107095 0.418821 4.029782 0.061140 H -4.615057 5.170463 6.815199 0.081417 H -3.177669 5.069068 6.197308 0.053629 H -2.297064 5.575265 8.543825 0.085348 H -3.730197 5.517923 9.183785 0.112313 H -0.301911 0.084058 9.858071 0.059641 H 3.103203 9.346935 4.900225 0.016853 H 4.125182 0.894276 0.826308 0.088952 H 3.260441 0.451428 2.052283 0.059683 H -3.124503 7.991716 0.749071 0.107096 H 8.320213 6.885678 1.162225 0.102454 H 0.978520 7.228137 0.677965 0.064931 H -2.792170 -3.111760 11.954490 0.106095 H 1.138078 1.181436 1.148739 0.094298 H -1.385812 6.366925 0.918256 0.083507 H -2.467654 5.275204 1.222298 0.082057 H -0.189080 -0.707824 3.604369 0.064205 H -4.884391 7.562264 4.778854 0.095932 H -5.496807 7.803929 11.640640 0.101759 H -2.778569 11.045348 0.568853 0.107880 H -0.609236 3.630183 9.605520 -0.003960 H -4.069650 3.385417 8.294952 0.097612 H -2.613979 3.376682 7.712614 0.057551 H -3.039509 6.633786 3.213283 0.089212 H -2.055544 7.780863 2.802581 0.073711 H -1.990953 8.055687 10.583849 0.098810 H -1.098684 8.080793 9.307608 0.069565 H 4.191565 -2.592247 11.714199 0.093602 H 4.984631 -2.219660 10.412212 0.094069 H 1.997407 4.530030 10.963902 0.014164 H 2.181234 -1.825266 10.216056 0.092626 H 3.077011 -1.794575 8.941042 0.061177 H -5.896692 7.637847 8.229976 0.061140 H 8.825460 2.886205 5.444559 0.081417 H 7.388072 2.987600 6.062450 0.053628 H 6.507467 2.481403 3.715933 0.085347 H 7.940600 2.538745 3.075973 0.112313 H 4.512314 7.972610 2.401687 0.059642 H 1.107200 -1.290267 7.359533 0.016848 H 0.085221 7.162392 11.433450 0.088952 H 0.949962 7.605240 10.207475 0.059683 H 7.334906 0.064952 11.510687 0.107096 H -4.109810 1.170990 11.097533 0.102454 H 3.231883 0.828531 11.581793 0.064931 H 7.002573 11.168428 0.305268 0.106095 H 3.072325 6.875232 11.111019 0.094298 H 5.596215 1.689743 11.341502 0.083507 H 6.678057 2.781464 11.037460 0.082057 H 4.399483 8.764492 8.655389 0.064205 H 9.094794 0.494404 7.480904 0.095932 H 9.707210 0.252739 0.619118 0.101759 H 6.988972 -2.988680 11.690905 0.107880 H 4.819639 4.426485 2.654238 -0.003957 H 8.280053 4.671251 3.964806 0.097612 H 6.824382 4.679986 4.547144 0.057550 H 7.249912 1.422882 9.046475 0.089212 H 6.265947 0.275805 9.457177 0.073712 C 5.643268 -0.571987 2.223920 -0.178264 C -0.287030 10.986268 1.402516 -0.159230 C 2.362244 3.386840 0.388634 0.083908 C 1.690176 10.426211 2.771931 -0.095764 C 9.396262 -0.181777 4.024879 0.119953 C -3.889500 4.560433 6.614139 -0.168633 C -2.960407 4.983583 8.932460 -0.111915 C -0.614534 -0.295157 10.646374 0.113036 C 3.439087 10.126248 4.518947 0.090216 C 3.602398 0.163838 1.192874 -0.160858 C -3.242276 7.178773 1.266433 -0.187565 C -2.306895 3.549359 12.058698 0.115351 C 1.469656 1.029356 0.250099 -0.110996 C -2.300933 6.100759 0.740489 -0.174118 C -4.736378 10.337313 3.665668 0.098686 C -4.717194 8.352530 4.317887 0.050936 C 2.440783 -0.097075 0.279522 -0.202565 C -1.257963 3.700038 10.266321 0.074481 C -3.374459 3.944090 7.912448 -0.195815 C -2.967193 7.461594 2.713084 -0.121707 C -1.432865 8.628655 10.035838 -0.178264 C 4.497433 -2.929600 10.857242 -0.159230 C 1.848159 4.669828 11.871124 0.083910 C 2.520227 -2.369543 9.487827 -0.095764 C -5.185859 8.238445 8.234879 0.119954 C 8.099903 3.496235 5.645619 -0.168632 C 7.170810 3.073085 3.327298 -0.111914 C 4.824937 8.351825 1.613384 0.113036 C 0.771316 -2.069580 7.740811 0.090219 C 0.608005 7.892830 11.066884 -0.160859 C 7.452679 0.877895 10.993325 -0.187565 C 6.517298 4.507309 0.201060 0.115352 C 2.740747 7.027312 12.009659 -0.110995 C 6.511336 1.955909 11.519269 -0.174118 C 8.946781 -2.280645 8.594090 0.098687 C 8.927597 -0.295862 7.941871 0.050938 C 6.532811 -3.793770 11.980236 -0.202565 C 5.468366 4.356630 1.993437 0.074479 C 7.584862 4.112578 4.347310 -0.195816 C 7.177596 0.595074 9.546674 -0.121707 N -3.866852 9.740668 2.857750 -0.283137 N -1.101564 -1.486717 10.700317 -0.246737 N -1.455825 -1.600514 11.992495 0.153294 N 7.608278 -1.122096 3.592109 0.139240 N -3.087047 4.240821 11.272847 -0.283598 N -1.158295 3.171140 11.488619 -0.287481 N 9.349119 -1.256589 4.832797 -0.287193 N -3.884925 8.461276 3.308909 0.153549 N 8.376404 -0.048654 3.240254 -0.268971 N -0.593422 0.362086 11.835570 -0.295482 N -2.400758 4.330627 10.127786 0.166720 N -5.281808 9.502721 4.590053 -0.287046 N 8.077255 -1.684000 9.402008 -0.283137 N 5.311967 9.543385 1.559441 -0.246736 N 5.666228 9.657182 0.267263 0.153294 N 1.365316 -2.768749 8.667649 0.139239 N 7.297450 3.815847 0.986911 -0.283599 N 5.368698 4.885528 0.771139 -0.287481 N -5.138716 9.313257 7.426961 -0.287193 N 8.095328 -0.404608 8.950849 0.153549 N -4.166001 8.105322 9.019504 -0.268971 N 4.803825 7.694582 0.424188 -0.295482 N 6.611161 3.726041 2.131972 0.166719 N 9.492211 -1.446053 7.669705 -0.287046 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 3.858904 5.973757 0.000000 0.288927 144.749646 0.19825149E+04 0.64837556E+05 24.208579 16.204804 0.732519 2.038394 0.994773 54.689250 157.884364 0.377045 0.496709 -1.069711 -0.000001 0.000000 0.000001 0.000001 -0.002694 0.050545 -0.003191 -0.045006 -0.106724 -0.073001 0.030938 0.042063 33.154257 33.015533 -1.552708 11.886380 49.656802 -2.413379 16.790436 -0.000525 2 Cu -1.753703 -1.945423 6.129879 0.271819 159.819681 0.20798649E+04 0.69002102E+05 26.012446 16.695543 0.699799 2.021232 0.995070 55.781713 163.434715 0.367351 0.502571 -1.064095 0.000001 -0.000000 0.000000 0.000001 -0.047872 -0.007294 -0.049110 0.107476 0.146051 -0.111094 0.042671 0.068423 37.743628 41.212471 -12.199652 2.777587 16.889319 2.138211 55.129095 -0.000542 3 H 6.201356 0.000981 1.675909 0.098810 0.944916 0.73472128E+01 0.71158434E+02 1.645172 1.626695 -0.814073 2.480643 0.997894 3.610478 10.296084 0.468254 1.350582 -0.694057 0.017418 0.005680 -0.021679 0.028384 -0.002130 -0.004718 -0.007380 -0.000640 0.010571 -0.009567 0.000091 0.009476 1.646207 1.709866 0.214755 -0.157654 1.583988 -0.263592 1.644767 0.000020 4 H 5.309087 -0.024125 2.952150 0.069565 2.152384 0.22826023E+02 0.30864243E+03 3.477983 3.377891 -1.416180 2.186116 0.989999 5.894243 23.407298 0.241651 1.874529 -0.608075 0.006468 -0.007953 -0.017697 0.020452 0.031402 0.082824 -0.048215 -0.015785 -0.234797 -0.140353 0.062917 0.077437 3.490206 3.484249 -0.547716 0.100037 3.466046 0.723161 3.520323 -0.000340 5 H 0.018838 10.648915 0.545559 0.093602 1.020309 0.80242006E+01 0.79250026E+02 1.704739 1.676234 -0.921470 2.419839 0.997054 3.747665 10.705344 0.472291 1.313103 -0.700691 0.008249 0.004051 -0.023508 0.025240 -0.003019 -0.000536 -0.006014 0.017337 0.008749 -0.012926 0.005127 0.007798 1.709904 1.572001 -0.132007 -0.179160 1.549405 0.279629 2.008307 0.000013 6 H -0.774228 10.276328 1.847546 0.094069 1.026893 0.80234033E+01 0.80069846E+02 1.794809 1.748531 -0.789514 2.485792 0.998038 3.759596 11.168976 0.429513 1.428957 -0.678927 -0.014848 -0.010053 0.013277 0.022312 0.003733 0.005000 -0.002595 0.002629 -0.028483 -0.011809 0.002678 0.009131 1.828481 1.927610 0.394212 -0.127035 2.006672 -0.289110 1.551162 0.000020 7 H 2.212996 3.526638 1.295856 0.014167 10.718326 0.16264027E+03 0.36402030E+04 10.019901 9.144805 -2.288395 1.750990 0.981893 13.393241 71.412568 0.141924 1.928200 -0.595964 0.053095 -0.018111 -0.120505 0.132923 0.063638 0.246022 -0.131810 -0.046084 -1.512222 -0.602828 0.279088 0.323739 9.856946 7.696438 0.753387 -0.682167 9.131812 1.200252 12.742587 -0.001509 8 H 2.029169 9.881934 2.043702 0.092626 1.032582 0.81817375E+01 0.82821204E+02 1.881912 1.822440 -0.909395 2.431334 0.996723 3.923518 12.103619 0.397482 1.522271 -0.662050 0.004637 -0.001284 -0.035986 0.036306 -0.004297 0.001859 0.013193 0.024123 0.026575 -0.022830 0.008352 0.014478 1.905736 1.830575 -0.281325 -0.222721 1.798847 0.453403 2.087788 0.000011 9 H 1.133392 9.851243 3.318716 0.061177 2.735785 0.29917714E+02 0.43595925E+03 4.121234 3.897323 -1.742650 2.035294 0.986603 6.953797 29.347747 0.220777 1.903863 -0.601387 -0.012670 0.034064 -0.025318 0.044293 -0.019984 0.066422 0.084022 0.181881 -0.015866 -0.152024 0.022828 0.129196 4.183068 4.709277 0.834579 -0.168548 3.880131 -0.878603 3.959795 -0.000196 10 H 10.107095 0.418821 4.029782 0.061140 2.688429 0.24105861E+02 0.33042035E+03 3.985587 3.469763 -1.574958 2.115781 0.987730 6.028517 24.103435 0.238591 1.872873 -0.608216 0.005665 -0.005028 -0.015870 0.017585 -0.109948 -0.039427 -0.045154 -0.000481 0.150446 -0.152663 0.066916 0.085747 4.109459 5.017235 1.126695 0.054716 4.319294 0.096777 2.991848 -0.000524 11 H -4.615057 5.170463 6.815199 0.081417 1.441734 0.13407781E+02 0.16005657E+03 2.775197 2.682817 -1.090820 2.340278 0.994026 5.126067 19.661060 0.254878 2.013059 -0.592321 0.006458 0.012008 0.003727 0.014134 -0.015020 0.024753 0.009227 -0.148890 0.159071 -0.106554 0.045611 0.060943 2.799000 2.658738 -0.740845 0.002370 3.055377 0.332758 2.682885 -0.000268 12 H -3.177669 5.069068 6.197308 0.053629 3.406461 0.41918529E+02 0.68087919E+03 5.233484 4.976032 -1.610708 2.084013 0.988940 8.419739 40.607966 0.170236 2.215091 -0.565181 -0.063304 0.001114 0.010902 0.064246 -0.012905 0.111643 -0.006181 -0.405510 0.455965 -0.306250 0.125516 0.180734 5.333865 4.662508 1.312691 -0.198620 5.226292 -1.000422 6.112796 -0.000481 13 H -2.297064 5.575265 8.543825 0.085348 1.999763 0.20686855E+02 0.28165074E+03 3.749222 3.569955 -1.372866 2.211233 0.990006 6.328954 27.952433 0.194728 2.310267 -0.559229 -0.020934 0.013001 0.009046 0.026251 -0.004106 0.137075 0.007810 -0.159398 -0.010300 -0.183003 0.080982 0.102021 3.830270 3.451074 1.021263 0.052504 4.539960 -0.401922 3.499777 -0.000267 14 H -3.730197 5.517923 9.183785 0.112313 1.333626 0.11032207E+02 0.11990281E+03 2.184984 2.083122 -1.430490 2.193401 0.991766 4.201451 13.270970 0.382068 1.475021 -0.669726 -0.029419 0.012185 0.000507 0.031847 -0.011980 0.004041 -0.000467 0.011172 0.017163 -0.016226 0.003829 0.012397 2.229410 2.268716 -0.613072 -0.115905 2.458788 0.180424 1.960724 -0.000017 15 H -0.301911 0.084058 9.858071 0.059641 2.159470 0.19715338E+02 0.25567170E+03 3.356446 3.058909 -1.804982 1.999996 0.986111 5.821833 22.263383 0.265380 1.779755 -0.619200 -0.007377 -0.004338 -0.013743 0.016190 -0.047104 0.047068 0.073359 -0.029702 -0.018774 -0.112335 0.031645 0.080690 3.367652 2.688814 0.173744 -0.599457 3.054673 -0.654645 4.359469 -0.000546 16 H 3.103203 9.346935 4.900225 0.016853 11.668847 0.16800058E+03 0.37611826E+04 10.248668 9.062368 -2.287824 1.757723 0.980468 13.046619 67.814746 0.149241 1.833175 -0.608291 0.050904 0.115277 -0.014438 0.126840 -0.239477 0.095838 0.165326 0.571571 0.833181 -0.554327 0.223033 0.331294 10.342951 8.771362 1.880833 0.223420 11.225573 -3.317170 11.031918 -0.001118 17 H 4.125182 0.894276 0.826308 0.088952 0.984371 0.77665116E+01 0.76350149E+02 1.700262 1.681306 -0.685352 2.529943 0.999125 3.668226 10.575172 0.456482 1.364894 -0.691506 0.020048 0.011121 -0.019155 0.029875 0.005754 -0.001746 -0.009771 0.006459 -0.016052 -0.013282 0.001053 0.012229 1.707253 1.726487 0.245346 -0.087361 1.889443 -0.327070 1.505830 0.000022 18 H 3.260441 0.451428 2.052283 0.059683 2.441279 0.28505481E+02 0.41313782E+03 3.983855 3.943088 -1.556113 2.114580 0.988773 6.636546 28.548889 0.206616 2.045389 -0.586773 -0.001033 -0.028965 -0.025681 0.038724 0.027040 0.050683 -0.110925 0.053367 -0.378686 -0.194065 0.092491 0.101575 3.940099 4.180206 -0.515142 -0.326512 3.276634 0.216807 4.363458 -0.000533 19 H -3.124503 7.991716 0.749071 0.107096 1.082822 0.87080467E+01 0.87781578E+02 1.784110 1.762481 -0.818869 2.477120 0.998142 3.641143 10.508416 0.454218 1.337701 -0.697439 0.012140 0.019880 -0.013368 0.026857 0.004833 -0.003721 -0.003241 -0.004273 -0.008494 -0.005666 -0.003016 0.008682 1.793095 1.508138 0.056212 -0.145526 2.182284 -0.225839 1.688863 0.000001 20 H 8.320213 6.885678 1.162225 0.102454 0.946287 0.73280918E+01 0.70874023E+02 1.633868 1.617500 -0.711207 2.526145 0.998933 3.598072 10.228524 0.473022 1.338841 -0.696094 -0.024389 -0.013786 -0.000740 0.028025 0.004099 -0.003102 0.001833 0.014562 -0.008372 -0.008245 -0.002013 0.010258 1.637407 2.064045 0.202116 0.010236 1.489596 0.092299 1.358581 0.000025 21 H 0.978520 7.228137 0.677965 0.064931 2.415285 0.21531696E+02 0.28404078E+03 3.570439 3.169076 -1.661928 2.069872 0.987841 5.662380 21.490058 0.265452 1.749115 -0.624972 -0.014696 0.004414 0.004541 0.016002 -0.008297 -0.020095 0.062125 0.039470 -0.292530 -0.124162 0.045032 0.079130 3.634367 3.199994 0.219181 -0.794773 2.842336 -0.391426 4.860771 -0.000233 22 H -2.792170 -3.111760 11.954490 0.106095 1.004103 0.72883956E+01 0.70937113E+02 1.764431 1.654710 -0.953919 2.420405 0.996199 3.706030 10.837244 0.446706 1.408780 -0.682031 -0.022286 -0.017208 -0.023106 0.036424 0.006311 0.007915 0.002378 0.006256 0.000358 -0.008219 -0.004091 0.012311 1.846781 2.362286 0.323401 0.453857 1.568418 0.035368 1.609638 0.000019 23 H 1.138078 1.181436 1.148739 0.094298 1.562487 0.14920468E+02 0.18225817E+03 2.887775 2.802263 -1.151665 2.320271 0.993763 5.068808 19.428356 0.254059 1.973634 -0.597479 -0.000338 -0.021278 0.006296 0.022193 0.022014 0.010649 -0.067924 0.008807 -0.198175 -0.104254 0.033361 0.070893 2.920541 2.951476 0.090043 -0.564555 2.590985 -0.161326 3.219161 -0.000306 24 H -1.385812 6.366925 0.918256 0.083507 1.294508 0.11080668E+02 0.12417763E+03 2.423921 2.312278 -1.092785 2.341596 0.993734 4.668591 16.491808 0.302053 1.809445 -0.617840 0.013591 0.020969 -0.017029 0.030239 0.018665 -0.044755 0.033725 -0.007285 -0.103744 -0.076534 0.035855 0.040680 2.479768 3.316666 0.442597 -0.183360 2.106116 0.210063 2.016520 -0.000090 25 H -2.467654 5.275204 1.222298 0.082057 1.651486 0.15441169E+02 0.18545430E+03 2.693279 2.606786 -1.367462 2.210683 0.991548 4.850454 16.961780 0.309021 1.650296 -0.640946 -0.022693 -0.012155 -0.006221 0.026485 0.016514 -0.053214 0.024396 -0.034214 -0.020752 -0.072510 0.027047 0.045464 2.725951 2.274160 0.350116 -0.446959 3.295455 -0.392506 2.608239 -0.000117 26 H -0.189080 -0.707824 3.604369 0.064205 2.860179 0.26183190E+02 0.37401969E+03 4.480990 3.852760 -1.618442 2.100915 0.987254 6.721991 29.347716 0.201689 2.125948 -0.577223 -0.035657 -0.000260 -0.032059 0.047951 -0.091885 -0.067819 -0.122334 0.161620 0.142417 -0.219117 0.094751 0.124366 4.716015 4.091174 -1.260455 -0.202797 6.579863 -0.420295 3.477007 -0.000631 27 H -4.884391 7.562264 4.778854 0.095932 1.257548 0.95368058E+01 0.10062679E+03 2.148000 1.978259 -1.260803 2.276038 0.993506 4.156217 13.226278 0.377225 1.538844 -0.658172 -0.004814 -0.034479 0.026413 0.043699 -0.018798 -0.007526 -0.003249 -0.060879 0.035518 -0.042903 0.012979 0.029923 2.202530 1.588668 0.086724 -0.145906 2.801420 -0.609984 2.217502 -0.000017 28 H -5.496807 7.803929 11.640640 0.101759 1.148008 0.93863048E+01 0.96745834E+02 1.872770 1.835846 -1.120930 2.325760 0.994887 3.912571 11.548526 0.441326 1.346508 -0.693876 0.013452 0.000181 -0.020629 0.024628 -0.004229 0.004438 0.002200 0.012037 0.006524 -0.009526 0.001005 0.008521 1.876263 1.708474 -0.082431 -0.276390 1.588130 0.019806 2.332187 0.000001 29 H -2.778569 11.045348 0.568853 0.107880 1.165846 0.89071112E+01 0.90712332E+02 1.893625 1.793703 -1.137721 2.318750 0.995248 3.872480 11.403063 0.443998 1.354551 -0.692077 -0.004490 -0.018326 0.011169 0.021926 -0.004488 0.004166 0.002022 0.000277 -0.031433 -0.012070 0.002203 0.009867 1.973860 2.006561 0.474993 -0.145232 2.340440 -0.377906 1.574578 0.000015 30 H -0.609236 3.630183 9.605520 -0.003960 13.703979 0.23305076E+03 0.57366673E+04 11.988157 11.100584 -2.428002 1.690340 0.984078 16.123576 91.701272 0.125494 1.982770 -0.588754 -0.101144 0.002577 0.134881 0.168611 0.005798 0.586478 -0.013750 -0.386686 -0.849060 -0.765374 0.334850 0.430524 11.820126 13.992131 -1.149761 -1.011661 8.669598 -0.471398 12.798649 -0.002178 31 H -4.069650 3.385417 8.294952 0.097612 1.022452 0.82072782E+01 0.83901605E+02 1.950957 1.893863 -0.793566 2.488638 0.997739 3.946376 12.601863 0.365600 1.638812 -0.644087 -0.015683 -0.011167 0.009251 0.021360 0.009895 -0.002915 -0.003781 -0.040626 0.053309 -0.031561 0.010976 0.020585 1.976088 1.892776 0.477091 -0.223366 2.059337 -0.315777 1.976151 -0.000050 32 H -2.613979 3.376682 7.712614 0.057551 2.945862 0.35611983E+02 0.55792769E+03 4.854719 4.658530 -1.682376 2.051432 0.988184 8.186090 39.368324 0.171077 2.285246 -0.558190 -0.048168 -0.002546 0.027610 0.055578 0.013713 0.188513 0.000852 -0.296609 0.171478 -0.282077 0.118789 0.163288 4.947151 4.782843 -1.258121 0.773690 5.102789 0.197274 4.955820 -0.000744 33 H -3.039509 6.633786 3.213283 0.089212 1.495207 0.13022840E+02 0.15535932E+03 2.915215 2.688813 -1.191855 2.295799 0.992871 5.308469 20.799350 0.246620 2.081837 -0.583487 -0.028512 -0.023935 -0.007677 0.038010 0.038785 -0.068227 0.012230 -0.103338 0.075004 -0.111682 0.046216 0.065466 3.024074 2.257967 0.338147 -0.399094 3.870189 -0.764293 2.944067 -0.000122 34 H -2.055544 7.780863 2.802581 0.073711 2.688114 0.27200022E+02 0.38842280E+03 4.155241 3.775221 -1.628243 2.081380 0.987345 6.728064 28.440697 0.218285 1.964929 -0.594523 -0.011444 0.030506 -0.047084 0.057258 0.084113 -0.129750 0.055899 -0.079747 -0.041229 -0.194766 0.079609 0.115157 4.339773 5.963608 1.074818 -0.371752 3.741299 0.276846 3.314413 -0.000179 35 H -1.990953 8.055687 10.583849 0.098810 0.944915 0.73472007E+01 0.71158287E+02 1.645170 1.626694 -0.814072 2.480644 0.997894 3.610475 10.296073 0.468254 1.350583 -0.694057 -0.017418 -0.005680 0.021679 0.028384 -0.002130 -0.004718 -0.007380 -0.000640 0.010570 -0.009567 0.000091 0.009476 1.646206 1.709865 0.214754 -0.157654 1.583988 -0.263592 1.644765 0.000018 36 H -1.098684 8.080793 9.307608 0.069565 2.152378 0.22825906E+02 0.30863992E+03 3.477955 3.377864 -1.416186 2.186112 0.989999 5.894193 23.406934 0.241654 1.874509 -0.608078 -0.006468 0.007953 0.017697 0.020451 0.031401 0.082821 -0.048213 -0.015784 -0.234792 -0.140349 0.062914 0.077434 3.490176 3.484218 -0.547711 0.100033 3.466017 0.723153 3.520294 -0.000151 37 H 4.191565 -2.592247 11.714199 0.093602 1.020308 0.80241950E+01 0.79249955E+02 1.704739 1.676233 -0.921468 2.419840 0.997054 3.747663 10.705336 0.472291 1.313103 -0.700691 -0.008249 -0.004051 0.023508 0.025240 -0.003019 -0.000536 -0.006014 0.017337 0.008749 -0.012926 0.005128 0.007798 1.709903 1.572001 -0.132007 -0.179160 1.549404 0.279629 2.008305 0.000015 38 H 4.984631 -2.219660 10.412212 0.094069 1.026889 0.80233611E+01 0.80069282E+02 1.794802 1.748524 -0.789503 2.485797 0.998038 3.759581 11.168904 0.429515 1.428953 -0.678927 0.014848 0.010053 -0.013277 0.022312 0.003733 0.005000 -0.002595 0.002628 -0.028482 -0.011809 0.002678 0.009131 1.828474 1.927601 0.394209 -0.127034 2.006663 -0.289109 1.551156 0.000009 39 H 1.997407 4.530030 10.963902 0.014164 10.718808 0.16264990E+03 0.36404694E+04 10.020133 9.145025 -2.288415 1.750979 0.981892 13.393645 71.415020 0.141924 1.928179 -0.595966 -0.053098 0.018114 0.120513 0.132932 0.063642 0.246036 -0.131825 -0.046083 -1.512278 -0.602856 0.279103 0.323753 9.857174 7.696628 0.753427 -0.682172 9.132056 1.200275 12.742838 -0.001888 40 H 2.181234 -1.825266 10.216056 0.092626 1.032580 0.81817222E+01 0.82821087E+02 1.881917 1.822444 -0.909391 2.431336 0.996723 3.923524 12.103677 0.397480 1.522282 -0.662048 -0.004637 0.001284 0.035986 0.036306 -0.004297 0.001859 0.013193 0.024124 0.026576 -0.022831 0.008352 0.014479 1.905742 1.830579 -0.281325 -0.222722 1.798852 0.453404 2.087794 -0.000018 41 H 3.077011 -1.794575 8.941042 0.061177 2.735796 0.29917926E+02 0.43596394E+03 4.121274 3.897358 -1.742644 2.035297 0.986603 6.953879 29.348331 0.220773 1.903883 -0.601384 0.012670 -0.034066 0.025319 0.044295 -0.019984 0.066422 0.084026 0.181892 -0.015860 -0.152031 0.022831 0.129200 4.183110 4.709330 0.834589 -0.168544 3.880166 -0.878613 3.959834 -0.000504 42 H -5.896692 7.637847 8.229976 0.061140 2.688437 0.24105938E+02 0.33042167E+03 3.985594 3.469768 -1.574960 2.115780 0.987730 6.028527 24.103486 0.238591 1.872872 -0.608216 -0.005665 0.005029 0.015870 0.017585 -0.109949 -0.039427 -0.045154 -0.000480 0.150449 -0.152664 0.066917 0.085747 4.109467 5.017244 1.126700 0.054715 4.319304 0.096777 2.991852 -0.000532 43 H 8.825460 2.886205 5.444559 0.081417 1.441731 0.13407728E+02 0.16005564E+03 2.775184 2.682805 -1.090817 2.340279 0.994026 5.126042 19.660897 0.254880 2.013049 -0.592322 -0.006457 -0.012007 -0.003727 0.014134 -0.015019 0.024752 0.009227 -0.148888 0.159069 -0.106553 0.045610 0.060942 2.798986 2.658728 -0.740841 0.002368 3.055359 0.332755 2.682871 -0.000235 44 H 7.388072 2.987600 6.062450 0.053628 3.406558 0.41920104E+02 0.68091208E+03 5.233598 4.976135 -1.610710 2.084013 0.988940 8.419947 40.609363 0.170233 2.215100 -0.565180 0.063308 -0.001114 -0.010903 0.064250 -0.012907 0.111650 -0.006181 -0.405535 0.455986 -0.306267 0.125524 0.180743 5.333987 4.662595 1.312722 -0.198612 5.226409 -1.000451 6.112955 -0.000803 45 H 6.507467 2.481403 3.715933 0.085347 1.999786 0.20687195E+02 0.28165706E+03 3.749276 3.570003 -1.372863 2.211234 0.990006 6.329054 27.953137 0.194724 2.310292 -0.559227 0.020936 -0.013001 -0.009047 0.026252 -0.004107 0.137081 0.007811 -0.159406 -0.010302 -0.183011 0.080986 0.102025 3.830327 3.451118 1.021281 0.052509 4.540033 -0.401929 3.499830 -0.000451 46 H 7.940600 2.538745 3.075973 0.112313 1.333627 0.11032216E+02 0.11990291E+03 2.184983 2.083122 -1.430492 2.193400 0.991766 4.201450 13.270961 0.382068 1.475020 -0.669727 0.029419 -0.012185 -0.000507 0.031847 -0.011980 0.004041 -0.000467 0.011172 0.017163 -0.016226 0.003829 0.012397 2.229409 2.268716 -0.613072 -0.115906 2.458787 0.180424 1.960724 -0.000001 47 H 4.512314 7.972610 2.401687 0.059642 2.159451 0.19715096E+02 0.25566727E+03 3.356403 3.058873 -1.804977 1.999998 0.986111 5.821750 22.262865 0.265384 1.779734 -0.619203 0.007376 0.004337 0.013744 0.016190 -0.047100 0.047065 0.073355 -0.029700 -0.018774 -0.112327 0.031641 0.080686 3.367608 2.688783 0.173741 -0.599446 3.054634 -0.654636 4.359408 -0.000293 48 H 1.107200 -1.290267 7.359533 0.016848 11.669604 0.16801482E+03 0.37615796E+04 10.249045 9.062707 -2.287844 1.757711 0.980467 13.047211 67.818446 0.149240 1.833157 -0.608293 -0.050908 -0.115288 0.014440 0.126852 -0.239497 0.095843 0.165336 0.571614 0.833240 -0.554369 0.223053 0.331316 10.343335 8.771713 1.880889 0.223476 11.225931 -3.317273 11.032362 -0.001839 49 H 0.085221 7.162392 11.433450 0.088952 0.984372 0.77665156E+01 0.76350186E+02 1.700261 1.681306 -0.685353 2.529942 0.999125 3.668226 10.575166 0.456482 1.364892 -0.691507 -0.020048 -0.011121 0.019155 0.029875 0.005754 -0.001746 -0.009771 0.006459 -0.016052 -0.013282 0.001053 0.012229 1.707253 1.726486 0.245345 -0.087361 1.889442 -0.327069 1.505830 0.000025 50 H 0.949962 7.605240 10.207475 0.059683 2.441255 0.28505056E+02 0.41312952E+03 3.983808 3.943043 -1.556115 2.114579 0.988773 6.636466 28.548336 0.206619 2.045373 -0.586775 0.001033 0.028964 0.025680 0.038723 0.027039 0.050681 -0.110922 0.053365 -0.378669 -0.194058 0.092487 0.101571 3.940053 4.180153 -0.515134 -0.326510 3.276598 0.216806 4.363407 -0.000391 51 H 7.334906 0.064952 11.510687 0.107096 1.082824 0.87080643E+01 0.87781784E+02 1.784110 1.762481 -0.818870 2.477120 0.998142 3.641145 10.508417 0.454218 1.337699 -0.697439 -0.012140 -0.019880 0.013368 0.026857 0.004834 -0.003720 -0.003241 -0.004273 -0.008494 -0.005666 -0.003016 0.008682 1.793096 1.508139 0.056212 -0.145526 2.182284 -0.225839 1.688864 0.000017 52 H -4.109810 1.170990 11.097533 0.102454 0.946287 0.73280943E+01 0.70874046E+02 1.633868 1.617500 -0.711208 2.526145 0.998933 3.598072 10.228521 0.473022 1.338840 -0.696094 0.024389 0.013786 0.000740 0.028025 0.004099 -0.003102 0.001833 0.014562 -0.008372 -0.008245 -0.002013 0.010258 1.637407 2.064045 0.202116 0.010236 1.489595 0.092299 1.358580 0.000031 53 H 3.231883 0.828531 11.581793 0.064931 2.415315 0.21532050E+02 0.28404730E+03 3.570499 3.169125 -1.661930 2.069872 0.987841 5.662470 21.490640 0.265446 1.749140 -0.624969 0.014696 -0.004415 -0.004539 0.016002 -0.008297 -0.020097 0.062130 0.039472 -0.292551 -0.124171 0.045036 0.079135 3.634431 3.200049 0.219186 -0.794793 2.842380 -0.391436 4.860863 -0.000527 54 H 7.002573 11.168428 0.305268 0.106095 1.004104 0.72884060E+01 0.70937239E+02 1.764432 1.654711 -0.953920 2.420404 0.996199 3.706033 10.837254 0.446706 1.408779 -0.682031 0.022286 0.017208 0.023106 0.036424 0.006311 0.007915 0.002378 0.006256 0.000358 -0.008219 -0.004092 0.012311 1.846782 2.362288 0.323402 0.453858 1.568419 0.035368 1.609640 0.000020 55 H 3.072325 6.875232 11.111019 0.094298 1.562496 0.14920574E+02 0.18225981E+03 2.887785 2.802272 -1.151670 2.320269 0.993763 5.068829 19.428458 0.254059 1.973633 -0.597479 0.000338 0.021279 -0.006295 0.022193 0.022015 0.010650 -0.067925 0.008808 -0.198176 -0.104256 0.033361 0.070894 2.920551 2.951486 0.090044 -0.564558 2.590995 -0.161326 3.219172 -0.000329 56 H 5.596215 1.689743 11.341502 0.083507 1.294511 0.11080719E+02 0.12417865E+03 2.423948 2.312302 -1.092783 2.341597 0.993734 4.668640 16.492143 0.302047 1.809475 -0.617836 -0.013591 -0.020969 0.017030 0.030239 0.018666 -0.044758 0.033727 -0.007286 -0.103750 -0.076539 0.035857 0.040682 2.479797 3.316710 0.442605 -0.183366 2.106139 0.210066 2.016541 -0.000187 57 H 6.678057 2.781464 11.037460 0.082057 1.651494 0.15441294E+02 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2.217497 -0.000067 60 H 9.707210 0.252739 0.619118 0.101759 1.148008 0.93863005E+01 0.96745778E+02 1.872770 1.835845 -1.120931 2.325760 0.994887 3.912570 11.548522 0.441326 1.346508 -0.693876 -0.013452 -0.000181 0.020629 0.024628 -0.004229 0.004438 0.002200 0.012037 0.006524 -0.009526 0.001005 0.008521 1.876263 1.708473 -0.082431 -0.276390 1.588129 0.019807 2.332186 0.000005 61 H 6.988972 -2.988680 11.690905 0.107880 1.165846 0.89071091E+01 0.90712302E+02 1.893624 1.793702 -1.137722 2.318750 0.995248 3.872479 11.403058 0.443998 1.354551 -0.692077 0.004490 0.018326 -0.011169 0.021926 -0.004488 0.004166 0.002022 0.000277 -0.031433 -0.012070 0.002203 0.009867 1.973859 2.006560 0.474992 -0.145232 2.340439 -0.377906 1.574578 0.000018 62 H 4.819639 4.426485 2.654238 -0.003957 13.703561 0.23304142E+03 0.57363858E+04 11.987985 11.100419 -2.427986 1.690349 0.984078 16.123267 91.699405 0.125494 1.982791 -0.588752 0.101138 -0.002574 -0.134877 0.168605 0.005788 0.586462 -0.013740 -0.386666 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0.67523308E+04 7.272882 5.893068 0.097504 2.040749 0.999304 27.478637 82.654983 0.653012 0.425327 -1.033840 -0.022711 0.001696 0.038173 0.044450 0.026039 -0.020833 0.044235 -0.005076 -0.144796 -0.077887 0.022434 0.055453 7.675187 7.823558 -1.239396 -1.187947 5.450524 -1.450489 9.751478 -0.000106 99 C 2.740747 7.027312 12.009659 -0.110995 27.160508 0.38559404E+03 0.89677902E+04 8.021495 6.587738 -0.086851 1.980399 0.998385 29.189248 88.858816 0.623990 0.422059 -1.040477 -0.090023 0.005969 0.034073 0.096440 0.040520 0.007031 -0.053089 -0.034261 -0.111652 -0.074388 -0.003940 0.078327 9.228383 9.583638 0.497589 0.210802 11.612392 -2.235089 6.489119 -0.000137 100 C 6.511336 1.955909 11.519269 -0.174118 27.099131 0.40849232E+03 0.97547268E+04 8.366753 6.941551 -0.371758 1.874627 0.997178 31.585376 101.327855 0.579848 0.442344 -1.016068 0.074339 -0.061641 0.074910 0.122219 0.022800 -0.106715 0.092780 -0.050612 -0.060205 -0.160693 0.034610 0.126083 9.778381 8.312981 -1.451301 -3.103430 9.295405 3.857417 11.726756 -0.000287 101 C 8.946781 -2.280645 8.594090 0.098687 27.974313 0.36906563E+03 0.87702830E+04 9.193046 7.019456 -0.320228 1.889721 0.998583 31.548134 107.950270 0.514827 0.500650 -0.965118 0.039763 0.067121 0.008541 0.078481 -0.095003 -0.042967 -0.137192 0.130345 0.172618 -0.217319 0.076987 0.140332 10.283609 8.777260 -3.087202 -2.935195 12.909855 -0.599177 9.163713 -0.000341 102 C 8.927597 -0.295862 7.941871 0.050938 26.287023 0.33399540E+03 0.74675541E+04 7.996183 6.257749 0.368723 2.127286 0.999302 27.427149 80.934814 0.623076 0.439670 -1.033508 0.013911 -0.047466 -0.001450 0.049483 -0.011598 0.006557 -0.000529 -0.064746 0.088268 -0.049613 0.019422 0.030191 9.037267 7.000183 -1.779805 -3.413483 10.432132 -0.317931 9.679488 -0.000044 103 C 6.532811 -3.793770 11.980236 -0.202565 26.410467 0.40856022E+03 0.95835014E+04 7.927103 6.835315 -0.264235 1.911559 0.997522 29.926023 89.741516 0.608900 0.428837 -1.042488 -0.016387 -0.067798 -0.049180 0.085345 -0.041813 0.019510 -0.013496 0.048510 -0.085420 -0.036077 -0.032273 0.068350 8.838671 10.546981 -1.522741 1.921472 8.781170 -1.379754 7.187864 -0.000018 104 C 5.468366 4.356630 1.993437 0.074479 20.323996 0.26229283E+03 0.57578838E+04 6.926426 5.662302 0.318752 2.123346 0.998276 29.382708 98.575145 0.608694 0.458385 -0.980642 0.021407 0.015677 -0.062159 0.067585 0.012300 0.135666 -0.008266 -0.076923 -0.172758 -0.172240 0.067640 0.104600 7.448988 8.438389 -2.089125 0.746758 5.578496 -1.834407 8.330079 -0.000569 105 C 7.584862 4.112578 4.347310 -0.195816 26.768449 0.38758230E+03 0.93219793E+04 8.586134 6.859244 -0.121923 1.950527 0.998573 33.151616 114.053234 0.559425 0.455218 -0.988531 0.035904 -0.084714 0.006109 0.092211 0.019969 0.141985 0.017578 -0.268457 0.246896 -0.238642 0.083936 0.154706 10.347695 7.209246 0.243549 3.975979 8.495411 0.161170 15.338428 -0.000425 106 C 7.177596 0.595074 9.546674 -0.121707 28.144772 0.39279088E+03 0.94679529E+04 8.914158 6.991427 -0.424987 1.863054 0.997212 32.916675 112.944374 0.544515 0.466661 -0.983543 0.100044 -0.051485 0.091045 0.144736 0.071404 -0.207629 0.064768 -0.199000 -0.012409 -0.287396 0.124480 0.162915 10.450224 9.311057 -1.933645 -2.917322 10.620247 3.461554 11.419366 -0.000520 107 N -3.866852 9.740668 2.857750 -0.283137 35.060867 0.55303546E+03 0.13571577E+05 9.100270 7.624786 0.928224 2.300159 0.999333 28.902356 80.232896 0.633133 0.394215 -1.097680 -0.127382 -0.107068 0.160160 0.230957 -0.086997 0.032588 0.011800 -0.204131 -0.308293 -0.128824 -0.056670 0.185494 10.076716 9.604455 -2.177843 -3.909105 11.508672 0.283435 9.117020 0.000049 108 N -1.101564 -1.486717 10.700317 -0.246737 30.215244 0.50771708E+03 0.12141065E+05 8.013467 7.263197 0.814770 2.285433 0.998140 27.595404 74.513349 0.657364 0.389641 -1.105866 0.017135 0.135307 0.160101 0.210319 -0.001135 -0.053172 -0.132552 0.068370 0.133587 -0.153874 0.004162 0.149713 8.318626 5.746433 1.675149 -0.713055 9.597399 -0.258791 9.612047 0.000032 109 N -1.455825 -1.600514 11.992495 0.153294 24.944957 0.29249207E+03 0.61001616E+04 7.118635 5.384770 0.374720 2.233995 0.999311 21.573645 54.594574 0.790000 0.371750 -1.117729 0.012952 -0.039869 -0.040780 0.058484 0.042040 -0.024949 -0.023840 -0.106159 0.051371 -0.079041 0.003329 0.075712 8.389307 5.122323 3.292280 -0.825673 13.161613 -1.447960 6.883984 -0.000011 110 N 7.608278 -1.122096 3.592109 0.139240 29.532892 0.31447335E+03 0.67610341E+04 8.427269 5.806376 0.266505 2.190762 0.999300 22.599367 60.443354 0.708629 0.402029 -1.082681 0.017248 0.022049 -0.063546 0.069438 0.042269 0.082028 -0.031698 0.031369 -0.072637 -0.108819 0.018013 0.090806 10.871923 15.066209 0.418278 7.603961 6.600259 -1.344262 10.949300 0.000042 111 N -3.087047 4.240821 11.272847 -0.283598 29.796698 0.47588703E+03 0.11150796E+05 7.763457 6.863354 1.137796 2.366705 0.998789 27.796101 73.294866 0.704213 0.371193 -1.124015 0.221545 -0.099339 -0.061890 0.250560 0.093354 -0.008528 -0.051802 -0.131249 0.479218 -0.194756 0.016955 0.177801 8.142394 7.696137 -1.370522 -0.297138 6.501624 -1.724002 10.229421 -0.000028 112 N -1.158295 3.171140 11.488619 -0.287481 40.134871 0.58744883E+03 0.14787482E+05 9.972329 7.891606 -0.047148 1.982585 0.999556 30.058900 87.415947 0.612054 0.397550 -1.084098 -0.068655 0.047823 -0.038458 0.092084 0.019025 -0.022215 0.003381 0.000606 0.024128 -0.031996 0.003845 0.028151 11.527007 13.645639 -4.572296 2.412169 9.773147 -3.372355 11.162235 0.000040 113 N 9.349119 -1.256589 4.832797 -0.287193 43.135744 0.59521580E+03 0.15155914E+05 10.797867 8.165263 -0.286013 1.910634 0.998462 30.801293 92.533370 0.572666 0.420046 -1.060559 -0.053021 0.017621 -0.070607 0.090039 0.019849 -0.030754 -0.010863 0.014723 -0.014567 -0.029974 -0.014269 0.044242 13.197424 15.822239 -0.589439 6.694850 9.081026 -3.011435 14.689006 0.000008 114 N -3.884925 8.461276 3.308909 0.153549 27.569670 0.30277320E+03 0.64145222E+04 7.935987 5.626741 0.307508 2.207470 0.999309 22.167581 57.859972 0.737278 0.392128 -1.095151 0.024697 0.029074 -0.041073 0.056056 -0.040914 -0.065833 0.005749 -0.084034 -0.051325 -0.096769 0.016718 0.080051 9.907587 9.485547 -4.611146 -5.218910 10.750458 3.282238 9.486756 0.000130 115 N 8.376404 -0.048654 3.240254 -0.268971 32.796473 0.51733598E+03 0.12430188E+05 8.493999 7.282586 0.837323 2.276882 0.999674 28.108379 76.098055 0.663088 0.384441 -1.109504 0.030730 -0.168492 0.147864 0.226269 0.111307 -0.008869 0.083631 0.088797 -0.273147 -0.160070 -0.011802 0.171871 9.245211 10.877999 0.365426 3.397650 8.629891 -1.345724 8.227741 0.000090 116 N -0.593422 0.362086 11.835570 -0.295482 40.789658 0.59082597E+03 0.14911783E+05 10.107551 7.972391 -0.045686 1.980985 0.999530 30.280391 88.524125 0.601572 0.403412 -1.078837 -0.019491 -0.089719 -0.017488 0.093462 -0.004830 0.012369 -0.014520 0.030248 0.100967 -0.035173 -0.005599 0.040772 11.731706 7.828058 4.548781 0.294607 17.468747 0.961834 9.898314 0.000022 117 N -2.400758 4.330627 10.127786 0.166720 25.455016 0.28774025E+03 0.59767197E+04 7.261467 5.316297 0.425613 2.252496 0.999388 21.406382 54.066775 0.800562 0.368340 -1.120273 -0.051158 0.005721 0.004149 0.051644 -0.030172 0.009951 -0.038710 0.030420 0.158459 -0.067261 -0.004298 0.071559 8.762942 7.985770 -2.804114 3.045016 6.333956 -3.677224 11.969101 -0.000047 118 N -5.281808 9.502721 4.590053 -0.287046 44.157467 0.61064447E+03 0.15674123E+05 11.107163 8.413186 -0.316984 1.894769 0.998633 31.299724 94.913570 0.548968 0.434674 -1.049807 0.064813 -0.019542 -0.066531 0.094916 -0.041756 0.019576 -0.028011 -0.053610 0.043232 -0.057059 -0.008128 0.065188 13.646707 12.114293 -3.987037 -6.610394 11.613192 1.751509 17.212636 -0.000024 119 N 8.077255 -1.684000 9.402008 -0.283137 35.060759 0.55303331E+03 0.13571508E+05 9.100245 7.624767 0.928227 2.300161 0.999333 28.902308 80.232653 0.633135 0.394215 -1.097681 0.127381 0.107068 -0.160160 0.230956 -0.086997 0.032590 0.011801 -0.204130 -0.308293 -0.128825 -0.056668 0.185493 10.076688 9.604431 -2.177843 -3.909088 11.508647 0.283434 9.116985 -0.000006 120 N 5.311967 9.543385 1.559441 -0.246736 30.215225 0.50771665E+03 0.12141052E+05 8.013460 7.263193 0.814770 2.285434 0.998140 27.595392 74.513302 0.657364 0.389641 -1.105866 -0.017134 -0.135307 -0.160101 0.210319 -0.001135 -0.053172 -0.132552 0.068370 0.133587 -0.153875 0.004162 0.149713 8.318617 5.746426 1.675142 -0.713047 9.597382 -0.258776 9.612044 0.000022 121 N 5.666228 9.657182 0.267263 0.153294 24.944952 0.29249202E+03 0.61001608E+04 7.118632 5.384768 0.374725 2.233997 0.999311 21.573639 54.594567 0.790001 0.371750 -1.117730 -0.012952 0.039869 0.040780 0.058484 0.042039 -0.024949 -0.023840 -0.106159 0.051371 -0.079041 0.003329 0.075712 8.389303 5.122319 3.292279 -0.825669 13.161608 -1.447949 6.883981 -0.000003 122 N 1.365316 -2.768749 8.667649 0.139239 29.532937 0.31447380E+03 0.67610483E+04 8.427281 5.806379 0.266505 2.190762 0.999300 22.599385 60.443477 0.708629 0.402029 -1.082681 -0.017247 -0.022049 0.063546 0.069439 0.042269 0.082029 -0.031699 0.031370 -0.072637 -0.108819 0.018013 0.090806 10.871941 15.066234 0.418285 7.603975 6.600270 -1.344263 10.949319 0.000057 123 N 7.297450 3.815847 0.986911 -0.283599 29.796699 0.47588703E+03 0.11150796E+05 7.763463 6.863354 1.137794 2.366705 0.998789 27.796101 73.294868 0.704213 0.371193 -1.124015 -0.221545 0.099339 0.061890 0.250561 0.093354 -0.008528 -0.051802 -0.131249 0.479218 -0.194756 0.016955 0.177801 8.142404 7.696130 -1.370521 -0.297135 6.501630 -1.724018 10.229454 -0.000025 124 N 5.368698 4.885528 0.771139 -0.287481 40.134862 0.58744866E+03 0.14787476E+05 9.972332 7.891607 -0.047147 1.982586 0.999556 30.058890 87.415883 0.612054 0.397550 -1.084098 0.068655 -0.047823 0.038458 0.092085 0.019025 -0.022215 0.003381 0.000606 0.024128 -0.031996 0.003845 0.028151 11.527012 13.645635 -4.572295 2.412160 9.773150 -3.372358 11.162251 0.000024 125 N -5.138716 9.313257 7.426961 -0.287193 43.135739 0.59521566E+03 0.15155912E+05 10.797862 8.165256 -0.286013 1.910634 0.998462 30.801299 92.533444 0.572667 0.420046 -1.060559 0.053021 -0.017621 0.070607 0.090039 0.019850 -0.030754 -0.010863 0.014723 -0.014566 -0.029973 -0.014269 0.044242 13.197416 15.822236 -0.589417 6.694840 9.081028 -3.011427 14.688983 0.000030 126 N 8.095328 -0.404608 8.950849 0.153549 27.569596 0.30277245E+03 0.64144999E+04 7.935966 5.626726 0.307515 2.207473 0.999309 22.167543 57.859771 0.737281 0.392127 -1.095152 -0.024698 -0.029074 0.041073 0.056056 -0.040913 -0.065832 0.005750 -0.084034 -0.051324 -0.096768 0.016718 0.080050 9.907563 9.485534 -4.611143 -5.218895 10.750434 3.282227 9.486720 0.000015 127 N -4.166001 8.105322 9.019504 -0.268971 32.796498 0.51733645E+03 0.12430203E+05 8.494003 7.282590 0.837321 2.276881 0.999674 28.108390 76.098114 0.663088 0.384441 -1.109504 -0.030730 0.168492 -0.147864 0.226269 0.111307 -0.008868 0.083631 0.088797 -0.273146 -0.160069 -0.011802 0.171871 9.245213 10.877995 0.365434 3.397644 8.629902 -1.345726 8.227742 0.000055 128 N 4.803825 7.694582 0.424188 -0.295482 40.789660 0.59082609E+03 0.14911788E+05 10.107549 7.972388 -0.045685 1.980985 0.999530 30.280398 88.524189 0.601572 0.403412 -1.078837 0.019491 0.089719 0.017488 0.093462 -0.004830 0.012369 -0.014521 0.030249 0.100965 -0.035173 -0.005599 0.040772 11.731703 7.828059 4.548784 0.294607 17.468742 0.961829 9.898308 0.000014 129 N 6.611161 3.726041 2.131972 0.166719 25.455027 0.28774036E+03 0.59767226E+04 7.261476 5.316300 0.425611 2.252496 0.999388 21.406388 54.066800 0.800561 0.368341 -1.120273 0.051158 -0.005721 -0.004149 0.051644 -0.030172 0.009951 -0.038710 0.030420 0.158459 -0.067261 -0.004298 0.071559 8.762959 7.985767 -2.804115 3.045020 6.333968 -3.677241 11.969142 -0.000080 130 N 9.492211 -1.446053 7.669705 -0.287046 44.157495 0.61064512E+03 0.15674141E+05 11.107161 8.413187 -0.316982 1.894769 0.998633 31.299724 94.913506 0.548969 0.434674 -1.049808 -0.064813 0.019542 0.066531 0.094916 -0.041756 0.019576 -0.028010 -0.053610 0.043229 -0.057059 -0.008129 0.065188 13.646704 12.114309 -3.987044 -6.610399 11.613186 1.751512 17.212616 -0.000043 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.031935 The total net atomic charge of the unit cell is 0.000001 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= 14 The rms potential error without charges in kcal/mol is= 0.39623 The rms potential error with partial charges in kcal/mol is= 0.13675 The RRMSE value at monopole order= 0.34512 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.13536 The RRMSE value at monopole order with cloud penetration is= 0.34163 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.08899 The RRMSE value at dipole order= 0.22460 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.09122 The RRMSE value at dipole order with cloud penetration= 0.23022 ****************************************************** 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.