176 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.262400 0.000000 0.000000 }, { -3.294716 11.811490 0.000000 }, { 5.458786 5.165472 14.548546 }] Cd 10.695943 7.300574 5.362012 0.761432 Cd 4.051217 3.035460 1.912261 0.761319 Cd 3.730527 9.676388 9.186534 0.761432 Cd 10.375253 13.941502 12.636285 0.761319 H 1.787671 10.278389 6.058015 0.124561 H 3.182477 12.191166 6.199135 0.136537 H 6.053300 2.131537 4.662809 0.113807 H 8.619050 6.019047 7.418304 0.114987 H 10.158471 9.587210 7.524508 0.117932 H 8.648278 9.404319 9.331437 0.121325 H 7.046368 6.021390 9.124848 0.123519 H 6.645937 7.407233 9.744616 0.116056 H 8.415012 7.244597 11.362414 0.093373 H 7.478747 6.005920 11.506445 0.119246 H -0.027727 13.455397 6.493016 0.103735 H 3.867238 3.057630 6.762164 0.103254 H 2.888626 3.076315 4.619163 0.099148 H 13.792269 2.551289 5.176373 0.114930 H 12.039817 4.257934 5.468798 0.110994 H 1.850765 7.541752 5.452795 0.108446 H 3.423012 5.698209 5.390236 0.138426 H 6.018333 7.066347 1.216258 0.124694 H 7.486012 8.923798 1.075138 0.136908 H 9.287341 8.986182 2.611464 0.113863 H 8.833637 5.856095 14.404515 0.115275 H 11.856974 8.297619 14.298311 0.117894 H 12.086582 6.793829 12.491382 0.121016 H 5.963740 16.153372 12.697971 0.123430 H 10.700932 4.328534 12.078203 0.116187 H 10.068960 5.988867 10.460405 0.093568 H 9.127392 4.754218 10.316374 0.118823 H 9.566288 6.171319 0.781257 0.103332 H -1.495650 7.129343 0.512109 0.102669 H 11.047676 6.191725 2.655110 0.099391 H 10.907036 4.741869 2.097900 0.114648 H 0.759383 3.512408 1.805475 0.110789 H 3.365373 6.391826 1.821478 0.108813 H 1.167181 7.410927 1.884037 0.137729 H 12.638799 6.698573 8.490531 0.124561 H 11.243993 4.785796 8.349411 0.136537 H 8.373170 14.845425 9.885737 0.113806 H 5.807420 10.957915 7.130242 0.114987 H 4.267999 7.389752 7.024038 0.117934 H 5.778192 7.572643 5.217109 0.121326 H 7.380102 10.955572 5.423698 0.123519 H 7.780533 9.569729 4.803930 0.116056 H 6.011458 9.732365 3.186132 0.093374 H 6.947723 10.971042 3.042101 0.119246 H 14.454197 3.521565 8.055530 0.103734 H 10.559232 13.919332 7.786382 0.103254 H 11.537844 13.900647 9.929383 0.099148 H 0.634201 14.425673 9.372173 0.114930 H 2.386653 12.719028 9.079748 0.110993 H 12.575705 9.435210 9.095751 0.108446 H 11.003458 11.278753 9.158310 0.138427 H 8.408137 9.910615 13.332288 0.124694 H 6.940458 8.053164 13.473408 0.136908 H 5.139129 7.990780 11.937082 0.113863 H 5.592833 11.120867 0.144031 0.115275 H 2.569496 8.679343 0.250235 0.117895 H 2.339888 10.183133 2.057164 0.121016 H 8.462730 0.823590 1.850575 0.123431 H 3.725538 12.648428 2.470343 0.116187 H 4.357510 10.988095 4.088141 0.093568 H 5.299078 12.222744 4.232172 0.118822 H 4.860182 10.805643 13.767289 0.103331 H 15.922120 9.847619 14.036437 0.102669 H 3.378794 10.785237 11.893436 0.099391 H 3.519434 12.235093 12.450646 0.114648 H 13.667087 13.464554 12.743071 0.110789 H 11.061097 10.585136 12.727068 0.108813 H 13.259289 9.566035 12.664509 0.137730 C -0.268648 9.729970 4.463494 0.652633 C 0.572322 11.020515 4.518778 -0.068122 C 1.656192 11.011297 5.500805 -0.103231 C 2.489295 12.132786 5.582277 -0.121131 C 2.199634 13.201785 4.640986 0.051766 C 0.267112 12.168352 3.606585 0.062248 C -0.916812 12.361531 2.653655 0.510813 C 8.803653 6.889959 7.688907 0.085956 C 9.653627 8.838404 7.744191 -0.010415 C 8.840243 8.744662 8.704395 -0.132987 C 7.394004 6.822518 9.548211 -0.104469 C 8.139597 6.420289 10.930323 -0.208652 C 3.032830 2.568352 6.674873 -0.185545 C 2.274531 3.140360 5.368413 -0.111363 C 12.751188 4.855523 5.458614 0.062524 C 1.620239 6.640535 5.452795 -0.046501 C 2.496603 5.634423 5.413514 -0.110023 C 6.042576 4.938282 2.810779 0.653879 C 7.059710 6.095078 2.755495 -0.068763 C 6.759615 7.136621 1.773468 -0.103118 C 7.616024 8.240416 1.691996 -0.121697 C 8.723537 8.248625 2.633287 0.051983 C 8.247340 6.109492 3.667688 0.063454 C 8.751513 5.021002 4.620618 0.510999 C 9.622925 6.267912 14.133912 0.085305 C 11.271348 7.610148 14.078628 -0.008613 C 11.399601 6.801492 13.118424 -0.134320 C 9.936723 4.891988 12.274608 -0.106371 C 9.348962 5.502099 10.892496 -0.208641 C 10.519655 6.194156 0.599400 -0.183955 C 11.274368 5.617423 1.905860 -0.112119 C 1.143863 4.358183 1.815659 0.063563 C 2.559234 5.927634 1.821478 -0.045816 C 1.354653 6.501446 1.860759 -0.110208 C 14.695118 7.246992 10.085052 0.652633 C 13.854148 5.956447 10.029768 -0.068122 C 12.770278 5.965665 9.047741 -0.103231 C 11.937175 4.844176 8.966269 -0.121131 C 12.226836 3.775177 9.907560 0.051766 C 14.159358 4.808610 10.941961 0.062248 C 15.343282 4.615431 11.894891 0.510813 C 5.622817 10.087003 6.859639 0.085955 C 4.772843 8.138558 6.804355 -0.010416 C 5.586227 8.232300 5.844151 -0.132987 C 7.032466 10.154444 5.000335 -0.104469 C 6.286873 10.556673 3.618223 -0.208652 C 11.393640 14.408610 7.873673 -0.185526 C 12.151939 13.836602 9.180133 -0.111365 C 1.675282 12.121439 9.089932 0.062524 C 12.806231 10.336427 9.095751 -0.046501 C 11.929867 11.342539 9.135032 -0.110023 C 8.383894 12.038680 11.737767 0.653879 C 7.366760 10.881884 11.793051 -0.068763 C 7.666855 9.840341 12.775078 -0.103118 C 6.810446 8.736546 12.856550 -0.121697 C 5.702933 8.728337 11.915259 0.051982 C 6.179130 10.867470 10.880858 0.063454 C 5.674957 11.955960 9.927928 0.510999 C 4.803545 10.709050 0.414634 0.085305 C 3.155122 9.366814 0.469918 -0.008613 C 3.026869 10.175470 1.430122 -0.134320 C 4.489747 12.084974 2.273938 -0.106372 C 5.077508 11.474863 3.656050 -0.208641 C 3.906815 10.782806 13.949146 -0.183936 C 3.152102 11.359539 12.642686 -0.112121 C 13.282607 12.618779 12.732887 0.063563 C 11.867236 11.049328 12.727068 -0.045816 C 13.071817 10.475516 12.687787 -0.110209 N 9.658548 7.713743 7.121513 -0.282743 N 8.289909 7.484827 8.649111 0.101059 N 1.763289 4.513513 5.413514 0.097219 N 12.634456 6.174936 5.492076 -0.272295 N 4.432589 1.410657 3.683692 -0.278027 N 4.727932 2.147233 0.152760 -0.283701 N 10.333958 5.932896 13.173708 0.103929 N 0.471991 5.493926 1.860759 0.096895 N 2.446123 4.600250 1.782197 -0.272989 N 9.028426 7.231373 3.590581 -0.279437 N 4.767922 9.263219 7.427033 -0.282743 N 6.136561 9.492135 5.899435 0.101059 N 12.663181 12.463449 9.135032 0.097220 N 1.792014 10.802026 9.056470 -0.272295 N 9.993881 15.566305 10.864854 -0.278027 N 9.698538 14.829729 14.395786 -0.283701 N 4.092512 11.044066 1.374838 0.103929 N 13.954479 11.483036 12.687787 0.096896 N 11.980347 12.376712 12.766349 -0.272989 N 5.398044 9.745589 10.957965 -0.279437 O 11.355028 9.440313 5.374233 -0.567073 O -0.205525 9.047105 3.514929 -0.613361 O 2.287096 1.477374 1.722548 -0.589087 O -1.875257 11.556783 2.765679 -0.540296 O 5.935188 4.245224 1.900040 -0.567500 O 5.367856 4.815604 3.759344 -0.614471 O 9.669142 5.182688 5.551725 -0.588700 O 8.233877 3.881578 4.508594 -0.540558 O 3.071442 7.536649 9.174313 -0.567073 O 14.631995 7.929857 11.033617 -0.613361 O 12.139374 15.499588 12.825998 -0.589087 O 4.039327 5.420179 11.782867 -0.540296 O 8.491282 12.731738 12.648506 -0.567500 O 9.058614 12.161358 10.789202 -0.614471 O 4.757328 11.794274 8.996821 -0.588700 O 6.192593 13.095384 10.039952 -0.540558 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 Cd 10.695943 7.300574 5.362012 0.761432 188.270926 0.49502006E+04 0.19393061E+06 24.424508 21.495146 1.182916 2.050017 0.998203 81.690842 220.507434 0.446677 0.350017 -1.225203 0.030602 0.041330 -0.030995 0.060044 0.068480 -0.001161 -0.020000 -0.146339 -0.107838 -0.083109 -0.037397 0.120506 27.367512 32.983697 -1.123876 -2.057020 22.705721 2.177777 26.413119 -0.000008 2 Cd 4.051217 3.035460 1.912261 0.761319 188.287708 0.49504306E+04 0.19394102E+06 24.424733 21.494421 1.186140 2.050818 0.998191 81.694870 220.515928 0.446724 0.349977 -1.225243 0.030797 0.041051 0.030603 0.059751 0.096756 0.019483 0.007308 0.056613 -0.108060 -0.083549 -0.037810 0.121359 27.368562 24.032357 -3.622898 -2.651443 31.660149 1.402956 26.413180 -0.000008 3 Cd 3.730527 9.676388 9.186534 0.761432 188.270925 0.49502005E+04 0.19393061E+06 24.424508 21.495146 1.182916 2.050017 0.998203 81.690842 220.507433 0.446677 0.350017 -1.225203 -0.030602 -0.041330 0.030995 0.060044 0.068480 -0.001161 -0.020001 -0.146339 -0.107838 -0.083109 -0.037397 0.120506 27.367513 32.983698 -1.123876 -2.057021 22.705720 2.177777 26.413120 -0.000008 4 Cd 10.375253 13.941502 12.636285 0.761319 188.287705 0.49504305E+04 0.19394101E+06 24.424732 21.494420 1.186140 2.050818 0.998191 81.694869 220.515922 0.446724 0.349977 -1.225243 -0.030797 -0.041051 -0.030603 0.059751 0.096756 0.019483 0.007308 0.056613 -0.108060 -0.083549 -0.037810 0.121359 27.368562 24.032355 -3.622898 -2.651442 31.660150 1.402956 26.413180 -0.000008 5 H 1.787671 10.278389 6.058015 0.124561 0.920445 0.66689653E+01 0.63409688E+02 1.642057 1.572943 -1.072150 2.385776 0.996407 3.549113 10.219294 0.463031 1.391230 -0.684961 0.006364 -0.030903 0.025871 0.040802 0.003600 0.007171 -0.007931 -0.014318 -0.014751 -0.014781 0.001663 0.013118 1.670549 1.408356 -0.077938 0.088286 1.894292 -0.373377 1.709000 -0.000003 6 H 3.182477 12.191166 6.199135 0.136537 0.976579 0.70074347E+01 0.66949137E+02 1.668277 1.582939 -0.902265 2.472283 0.998846 3.361546 9.465632 0.478101 1.340913 -0.696549 0.030425 0.002762 0.029436 0.042424 0.009148 0.012699 -0.004662 -0.004671 -0.009530 -0.018849 0.005785 0.013064 1.699456 1.877573 -0.050087 0.401256 1.374687 -0.017438 1.846106 0.000001 7 H 6.053300 2.131537 4.662809 0.113807 1.012136 0.72878327E+01 0.70555677E+02 1.723871 1.623270 -1.047074 2.392036 0.997330 3.563499 10.214590 0.466614 1.355859 -0.692246 0.033072 0.040810 0.003683 0.052657 0.008451 0.010903 -0.004890 -0.000387 -0.003360 -0.016464 0.004782 0.011681 1.768393 1.753883 0.413964 -0.037883 2.136038 -0.044377 1.415257 -0.000001 8 H 8.619050 6.019047 7.418304 0.114987 1.128801 0.82124207E+01 0.81018233E+02 1.778818 1.669283 -0.991194 2.405735 0.998915 3.475548 9.700845 0.487949 1.272390 -0.711131 -0.008592 -0.048187 -0.016541 0.051666 0.013505 -0.004322 0.003826 -0.021059 -0.027237 -0.016686 -0.005058 0.021744 1.799834 1.434226 0.111404 0.022178 2.226374 0.416716 1.738903 0.000000 9 H 10.158471 9.587210 7.524508 0.117932 1.171769 0.80966334E+01 0.79996340E+02 1.851581 1.676655 -1.226792 2.301878 0.995623 3.604638 10.236401 0.476131 1.302009 -0.703486 0.017843 0.032567 -0.008870 0.038180 0.001980 -0.005124 0.007073 -0.025844 -0.012783 -0.014561 -0.002807 0.017369 1.920318 1.952117 0.653639 -0.216845 2.184063 -0.217509 1.624773 -0.000002 10 H 8.648278 9.404319 9.331437 0.121325 1.077820 0.76053917E+01 0.74337888E+02 1.776168 1.642868 -1.271537 2.273894 0.995602 3.687266 10.582111 0.470872 1.330807 -0.696244 -0.000580 0.033108 0.020175 0.038775 0.011744 -0.014774 0.003400 -0.017445 -0.010373 -0.023756 0.006445 0.017311 1.824489 1.502335 -0.173621 -0.243387 1.954467 0.592448 2.016667 -0.000002 11 H 7.046368 6.021390 9.124848 0.123519 1.005270 0.76627842E+01 0.73274856E+02 1.578361 1.555619 -0.638217 2.578748 0.999941 3.130756 8.222295 0.540862 1.184271 -0.734114 -0.014922 -0.032547 -0.007207 0.036523 0.009775 -0.003522 0.002717 -0.011538 -0.001704 -0.012672 0.001005 0.011668 1.574254 1.504825 0.239739 0.103317 1.745719 0.183113 1.472218 -0.000002 12 H 6.645937 7.407233 9.744616 0.116056 0.978450 0.72110275E+01 0.69630454E+02 1.686702 1.611041 -0.952985 2.422221 0.996976 3.627371 10.385609 0.469956 1.349731 -0.693001 -0.027406 0.017148 0.006436 0.032963 -0.001748 -0.003811 -0.006682 0.005177 -0.027362 -0.013125 0.005109 0.008016 1.723907 2.037713 -0.444743 -0.198524 1.632063 0.127298 1.501944 0.000000 13 H 8.415012 7.244597 11.362414 0.093373 1.061211 0.88114482E+01 0.89247821E+02 1.753298 1.759999 -1.158494 2.309533 0.994081 3.914069 11.390151 0.458719 1.318283 -0.698727 0.016466 0.019895 0.009970 0.027683 0.004910 0.007975 0.002305 -0.005051 -0.003772 -0.009888 -0.000277 0.010165 1.735365 1.513138 0.020356 0.087205 2.011081 0.285018 1.681876 -0.000001 14 H 7.478747 6.005920 11.506445 0.119246 1.018734 0.79415839E+01 0.77308233E+02 1.638631 1.620305 -0.648774 2.564245 0.999761 3.352793 9.146760 0.507540 1.239703 -0.719328 -0.018229 -0.020618 0.016590 0.032135 0.001143 -0.002693 -0.005208 0.002898 0.003153 -0.005966 -0.000470 0.006436 1.634755 1.781723 0.168036 -0.252638 1.515191 -0.192264 1.607351 0.000001 15 H -0.027727 13.455397 6.493016 0.103735 1.091052 0.85296868E+01 0.86020625E+02 1.817406 1.753434 -1.226445 2.281703 0.992477 3.920625 11.526519 0.449324 1.351689 -0.691740 -0.003972 -0.028447 0.006463 0.029441 0.001677 0.000990 -0.000141 -0.012090 0.003348 -0.006955 0.001240 0.005715 1.855178 1.491655 -0.374696 -0.123911 2.381807 0.220153 1.692073 0.000002 16 H 3.867238 3.057630 6.762164 0.103254 1.055568 0.86646428E+01 0.85914607E+02 1.658347 1.677142 -0.635320 2.562277 0.999783 3.406611 9.276894 0.507422 1.217363 -0.725044 0.017805 0.019736 0.013519 0.029821 0.008733 0.003048 0.000118 0.004179 0.007231 -0.010442 0.001683 0.008759 1.630563 1.795633 0.235590 -0.044634 1.603793 -0.050092 1.492264 -0.000001 17 H 2.888626 3.076315 4.619163 0.099148 1.077424 0.82685349E+01 0.83525353E+02 1.852273 1.762408 -1.483571 2.149670 0.991167 4.265405 12.943268 0.430428 1.408691 -0.678206 0.022135 -0.001178 -0.019030 0.029215 0.004102 -0.002316 -0.001104 -0.005828 0.000232 -0.005532 -0.000226 0.005758 1.905969 1.859657 -0.230863 -0.519389 1.665671 0.110589 2.192578 0.000001 18 H 13.792269 2.551289 5.176373 0.114930 1.021652 0.81859663E+01 0.80205258E+02 1.640058 1.644746 -0.645611 2.570929 0.999764 3.328315 9.076864 0.504445 1.239250 -0.720183 -0.023354 -0.027488 -0.004592 0.036361 0.004773 0.003859 0.001066 -0.004364 -0.032022 -0.011680 0.000671 0.011009 1.621748 1.674246 0.209705 0.092457 1.733834 0.067822 1.457164 0.000000 19 H 12.039817 4.257934 5.468798 0.110994 1.180508 0.88470048E+01 0.88662349E+02 1.812902 1.718489 -1.084635 2.360422 0.998354 3.505723 9.770052 0.488241 1.251781 -0.716098 -0.043882 -0.030385 0.002216 0.053420 0.008465 -0.000862 0.001285 -0.013183 -0.059271 -0.019866 -0.000756 0.020622 1.819705 2.232588 0.377660 0.023367 1.755952 -0.021057 1.470576 0.000002 20 H 1.850765 7.541752 5.452795 0.108446 1.015832 0.70922367E+01 0.67951802E+02 1.704345 1.585775 -0.911619 2.449695 0.998151 3.496449 9.853971 0.480792 1.329632 -0.698142 0.009965 0.043006 -0.001451 0.044169 0.001758 -0.002875 0.001416 -0.006375 -0.067693 -0.022898 0.007964 0.014934 1.750703 1.439040 0.196680 0.027274 2.456839 0.006031 1.356231 -0.000004 21 H 3.423012 5.698209 5.390236 0.138426 0.974199 0.68665207E+01 0.65517945E+02 1.680984 1.579816 -1.038572 2.403212 0.997762 3.456087 9.846491 0.470950 1.363038 -0.691086 0.042505 0.007238 -0.002448 0.043186 0.004621 0.005194 -0.000367 0.001117 -0.071623 -0.024630 0.007701 0.016929 1.706373 2.311615 0.119436 -0.057235 1.448725 0.035135 1.358780 -0.000003 22 H 6.018333 7.066347 1.216258 0.124694 0.919901 0.66621317E+01 0.63310208E+02 1.639456 1.570607 -1.061524 2.390011 0.996532 3.544239 10.192868 0.464186 1.388523 -0.685493 -0.031401 -0.002425 -0.026099 0.040903 0.006715 0.009542 -0.004895 0.008449 -0.014620 -0.014804 0.001799 0.013005 1.667842 1.896187 0.058928 0.382263 1.401153 0.015268 1.706187 -0.000003 23 H 7.486012 8.923798 1.075138 0.136908 0.974967 0.69941447E+01 0.66801945E+02 1.667852 1.582561 -0.905513 2.471354 0.998785 3.359173 9.462833 0.477567 1.342819 -0.696182 -0.005602 0.030145 -0.029162 0.042315 0.009058 0.007828 -0.010816 -0.005070 -0.009165 -0.018676 0.005853 0.012823 1.699024 1.436624 -0.172907 0.124547 1.814850 -0.381611 1.845597 0.000001 24 H 9.287341 8.986182 2.611464 0.113863 1.011652 0.72825700E+01 0.70487513E+02 1.722897 1.622350 -1.043757 2.393455 0.997310 3.561685 10.206023 0.466920 1.355301 -0.692362 0.030383 0.042922 -0.003812 0.052725 0.007309 0.007601 -0.009031 -0.007980 -0.003662 -0.016298 0.004894 0.011404 1.767376 1.893032 0.452897 0.032488 1.994660 0.048351 1.414436 -0.000001 25 H 8.833637 5.856095 14.404515 0.115275 1.130121 0.82259716E+01 0.81208291E+02 1.782473 1.672405 -0.991519 2.406057 0.998936 3.478497 9.721407 0.486593 1.275049 -0.710559 -0.044145 -0.021083 0.016685 0.051688 0.017107 -0.004762 0.003107 0.003904 -0.026654 -0.016673 -0.005062 0.021734 1.803629 2.116367 0.301434 -0.396810 1.552010 -0.133795 1.742509 0.000001 26 H 11.856974 8.297619 14.298311 0.117894 1.171952 0.80975435E+01 0.79999593E+02 1.850935 1.676111 -1.220574 2.304323 0.995698 3.604252 10.231601 0.476528 1.301019 -0.703690 0.026720 0.025828 0.008615 0.038148 0.008580 -0.008126 0.003324 0.020109 -0.012356 -0.014901 -0.002447 0.017348 1.919611 1.828335 0.618970 0.151168 2.306268 0.267181 1.624231 -0.000002 27 H 12.086582 6.793829 12.491382 0.121016 1.078506 0.76111701E+01 0.74397299E+02 1.775741 1.642610 -1.270759 2.273740 0.995660 3.687313 10.577254 0.471359 1.329378 -0.696536 0.031885 0.008523 -0.020282 0.038739 0.014489 -0.007525 0.013364 0.002582 -0.010691 -0.023902 0.006673 0.017230 1.824013 2.010946 -0.031551 -0.635517 1.444979 0.075300 2.016113 -0.000002 28 H 5.963740 16.153372 12.697971 0.123430 1.004135 0.76498505E+01 0.73101638E+02 1.575246 1.552721 -0.639096 2.577879 0.999944 3.128991 8.208033 0.542334 1.181858 -0.734676 -0.027411 -0.023133 0.007585 0.036661 0.011522 -0.003462 0.002589 -0.000479 -0.001467 -0.012775 0.000978 0.011797 1.571099 1.600964 0.266378 -0.148143 1.642784 -0.148178 1.469548 -0.000002 29 H 10.700932 4.328534 12.078203 0.116187 0.977729 0.72055416E+01 0.69569309E+02 1.686406 1.610866 -0.956573 2.421130 0.996956 3.626894 10.386103 0.469755 1.350465 -0.692856 0.024254 -0.021607 -0.006387 0.033104 -0.002836 0.005387 0.005453 -0.003060 -0.027311 -0.013097 0.004923 0.008174 1.723561 1.890989 -0.485210 -0.175746 1.777906 0.156860 1.501788 0.000000 30 H 10.068960 5.988867 10.460405 0.093568 1.061266 0.88110311E+01 0.89236018E+02 1.752797 1.759492 -1.154355 2.310931 0.994180 3.912860 11.383431 0.459001 1.317587 -0.698870 0.014416 0.021260 -0.009775 0.027483 0.005575 -0.000120 -0.008479 -0.000658 -0.003560 -0.010063 -0.000278 0.010341 1.734864 1.964034 0.146372 -0.251007 1.559284 -0.160537 1.681275 -0.000001 31 H 9.127392 4.754218 10.316374 0.118823 1.018552 0.79421151E+01 0.77335137E+02 1.640584 1.622146 -0.651963 2.563657 0.999729 3.353614 9.158190 0.506280 1.242439 -0.718742 -0.014827 -0.023125 -0.016541 0.032065 0.000394 0.004295 0.004020 -0.003664 0.003150 -0.005904 -0.000627 0.006531 1.636724 1.449016 0.074940 0.117560 1.851921 0.295650 1.609236 0.000001 32 H 9.566288 6.171319 0.781257 0.103332 1.089638 0.85158006E+01 0.85853540E+02 1.816832 1.752822 -1.229251 2.280883 0.992436 3.918420 11.521698 0.449047 1.352949 -0.691515 -0.026257 -0.011649 -0.006064 0.029359 0.004457 0.000614 -0.000840 0.008751 0.003308 -0.006925 0.001218 0.005708 1.854619 2.510911 -0.090208 -0.245194 1.361541 0.060163 1.691404 0.000002 33 H -1.495650 7.129343 0.512109 0.102669 1.056999 0.86746250E+01 0.86003007E+02 1.656573 1.675330 -0.641094 2.558401 0.999728 3.408134 9.268024 0.509169 1.213336 -0.725943 0.014065 0.022648 -0.013448 0.029860 0.006360 0.000645 -0.003035 -0.012799 0.007059 -0.010446 0.001570 0.008876 1.628828 1.494074 0.151761 0.036178 1.901797 0.056270 1.490613 -0.000001 34 H 11.047676 6.191725 2.655110 0.099391 1.074304 0.82389197E+01 0.83142537E+02 1.848123 1.758874 -1.478118 2.152476 0.991290 4.256056 12.903827 0.431045 1.408090 -0.678352 -0.006801 0.020830 0.019117 0.029080 0.004943 0.000365 0.002365 0.000581 0.000104 -0.005394 -0.000205 0.005599 1.901498 1.795349 -0.246698 -0.244964 1.722384 0.468449 2.186761 0.000001 35 H 10.907036 4.741869 2.097900 0.114648 1.022066 0.81890704E+01 0.80231274E+02 1.639265 1.644022 -0.639761 2.572693 0.999771 3.329260 9.074757 0.505109 1.237689 -0.720518 -0.020512 -0.029799 0.004535 0.036459 0.005232 0.000022 -0.003998 -0.001798 -0.031808 -0.011600 0.000550 0.011050 1.620979 1.620402 0.194497 -0.040437 1.785743 -0.107134 1.456790 0.000000 36 H 0.759383 3.512408 1.805475 0.110789 1.175335 0.87946585E+01 0.87952956E+02 1.802521 1.709416 -1.055302 2.372175 0.998566 3.496937 9.715800 0.491549 1.245971 -0.717372 -0.017559 -0.050888 -0.002012 0.053870 0.010557 -0.001520 0.000577 0.002642 -0.059506 -0.019957 -0.000614 0.020571 1.809108 1.586468 0.197809 0.026341 2.377313 -0.016678 1.463542 0.000002 37 H 3.365373 6.391826 1.821478 0.108813 1.014792 0.70846354E+01 0.67886371E+02 1.706034 1.587104 -0.921320 2.446288 0.998010 3.497589 9.869870 0.479421 1.333289 -0.697399 0.038385 0.020914 0.001018 0.043725 0.003386 -0.001990 0.002571 0.003767 -0.067270 -0.022773 0.007682 0.015091 1.752538 2.284529 0.432659 0.001523 1.615843 -0.027934 1.357242 -0.000004 38 H 1.167181 7.410927 1.884037 0.137729 0.974566 0.68686793E+01 0.65519821E+02 1.678781 1.578088 -1.028379 2.407385 0.997927 3.454058 9.827604 0.472266 1.359629 -0.691771 -0.004797 0.043696 0.002225 0.044015 0.003831 0.001777 -0.004741 -0.005329 -0.070649 -0.024283 0.007547 0.016736 1.704008 1.447752 -0.120692 -0.049127 2.306787 0.045540 1.357487 -0.000003 39 H 12.638799 6.698573 8.490531 0.124561 0.920444 0.66689609E+01 0.63409640E+02 1.642057 1.572943 -1.072150 2.385776 0.996407 3.549112 10.219293 0.463031 1.391231 -0.684961 -0.006364 0.030903 -0.025871 0.040802 0.003600 0.007171 -0.007931 -0.014318 -0.014751 -0.014781 0.001663 0.013118 1.670549 1.408356 -0.077938 0.088286 1.894292 -0.373377 1.709000 -0.000003 40 H 11.243993 4.785796 8.349411 0.136537 0.976580 0.70074423E+01 0.66949227E+02 1.668277 1.582940 -0.902266 2.472283 0.998846 3.361548 9.465639 0.478101 1.340913 -0.696549 -0.030425 -0.002762 -0.029436 0.042424 0.009148 0.012699 -0.004662 -0.004671 -0.009530 -0.018849 0.005785 0.013064 1.699456 1.877574 -0.050088 0.401256 1.374688 -0.017438 1.846107 0.000001 41 H 8.373170 14.845425 9.885737 0.113806 1.012136 0.72878347E+01 0.70555709E+02 1.723872 1.623271 -1.047076 2.392036 0.997330 3.563500 10.214597 0.466614 1.355860 -0.692246 -0.033072 -0.040810 -0.003683 0.052657 0.008451 0.010903 -0.004890 -0.000386 -0.003360 -0.016464 0.004782 0.011681 1.768394 1.753884 0.413964 -0.037883 2.136039 -0.044377 1.415258 -0.000001 42 H 5.807420 10.957915 7.130242 0.114987 1.128802 0.82124257E+01 0.81018298E+02 1.778819 1.669284 -0.991195 2.405735 0.998915 3.475549 9.700850 0.487949 1.272390 -0.711131 0.008592 0.048187 0.016541 0.051666 0.013505 -0.004322 0.003826 -0.021059 -0.027237 -0.016686 -0.005058 0.021744 1.799835 1.434226 0.111404 0.022178 2.226375 0.416716 1.738904 0.000000 43 H 4.267999 7.389752 7.024038 0.117934 1.171766 0.80966121E+01 0.79996070E+02 1.851577 1.676652 -1.226789 2.301880 0.995623 3.604633 10.236380 0.476132 1.302008 -0.703486 -0.017843 -0.032567 0.008870 0.038180 0.001980 -0.005124 0.007073 -0.025844 -0.012783 -0.014561 -0.002807 0.017369 1.920314 1.952113 0.653637 -0.216844 2.184057 -0.217508 1.624770 -0.000002 44 H 5.778192 7.572643 5.217109 0.121326 1.077819 0.76053841E+01 0.74337793E+02 1.776166 1.642867 -1.271535 2.273895 0.995602 3.687264 10.582103 0.470872 1.330806 -0.696244 0.000580 -0.033108 -0.020175 0.038775 0.011744 -0.014774 0.003400 -0.017445 -0.010373 -0.023756 0.006445 0.017311 1.824488 1.502334 -0.173621 -0.243387 1.954465 0.592448 2.016665 -0.000002 45 H 7.380102 10.955572 5.423698 0.123519 1.005270 0.76627809E+01 0.73274821E+02 1.578361 1.555619 -0.638217 2.578748 0.999941 3.130755 8.222294 0.540862 1.184272 -0.734114 0.014922 0.032547 0.007207 0.036523 0.009775 -0.003522 0.002717 -0.011538 -0.001704 -0.012672 0.001005 0.011668 1.574254 1.504825 0.239739 0.103317 1.745719 0.183113 1.472218 -0.000002 46 H 7.780533 9.569729 4.803930 0.116056 0.978450 0.72110320E+01 0.69630507E+02 1.686702 1.611041 -0.952985 2.422221 0.996976 3.627372 10.385612 0.469956 1.349730 -0.693001 0.027406 -0.017148 -0.006436 0.032963 -0.001748 -0.003811 -0.006682 0.005177 -0.027362 -0.013125 0.005109 0.008016 1.723907 2.037713 -0.444743 -0.198524 1.632063 0.127298 1.501945 0.000000 47 H 6.011458 9.732365 3.186132 0.093374 1.061211 0.88114503E+01 0.89247841E+02 1.753298 1.759998 -1.158494 2.309533 0.994080 3.914069 11.390148 0.458720 1.318282 -0.698727 -0.016466 -0.019895 -0.009970 0.027683 0.004910 0.007975 0.002305 -0.005051 -0.003772 -0.009888 -0.000277 0.010165 1.735365 1.513138 0.020356 0.087205 2.011081 0.285018 1.681876 -0.000001 48 H 6.947723 10.971042 3.042101 0.119246 1.018735 0.79415923E+01 0.77308334E+02 1.638632 1.620305 -0.648775 2.564245 0.999761 3.352795 9.146766 0.507540 1.239702 -0.719328 0.018229 0.020618 -0.016590 0.032135 0.001143 -0.002693 -0.005208 0.002898 0.003153 -0.005966 -0.000470 0.006436 1.634756 1.781724 0.168036 -0.252638 1.515192 -0.192264 1.607352 0.000001 49 H 14.454197 3.521565 8.055530 0.103734 1.091060 0.85297543E+01 0.86021471E+02 1.817414 1.753440 -1.226449 2.281701 0.992477 3.920638 11.526566 0.449324 1.351688 -0.691740 0.003972 0.028447 -0.006463 0.029441 0.001677 0.000990 -0.000141 -0.012090 0.003349 -0.006955 0.001240 0.005715 1.855186 1.491659 -0.374699 -0.123912 2.381821 0.220156 1.692079 0.000002 50 H 10.559232 13.919332 7.786382 0.103254 1.055574 0.86647061E+01 0.85915387E+02 1.658353 1.677147 -0.635320 2.562276 0.999783 3.406620 9.276925 0.507422 1.217362 -0.725045 -0.017805 -0.019736 -0.013519 0.029821 0.008733 0.003048 0.000118 0.004179 0.007231 -0.010442 0.001683 0.008759 1.630569 1.795641 0.235592 -0.044634 1.603798 -0.050092 1.492268 -0.000001 51 H 11.537844 13.900647 9.929383 0.099148 1.077424 0.82685418E+01 0.83525446E+02 1.852274 1.762409 -1.483574 2.149669 0.991167 4.265408 12.943282 0.430428 1.408692 -0.678206 -0.022135 0.001178 0.019030 0.029215 0.004102 -0.002316 -0.001104 -0.005828 0.000232 -0.005532 -0.000226 0.005758 1.905970 1.859658 -0.230863 -0.519389 1.665672 0.110589 2.192578 0.000001 52 H 0.634201 14.425673 9.372173 0.114930 1.021652 0.81859645E+01 0.80205233E+02 1.640058 1.644745 -0.645612 2.570929 0.999764 3.328315 9.076862 0.504446 1.239250 -0.720184 0.023354 0.027488 0.004592 0.036361 0.004773 0.003859 0.001066 -0.004364 -0.032022 -0.011679 0.000671 0.011009 1.621748 1.674245 0.209705 0.092456 1.733833 0.067822 1.457164 0.000000 53 H 2.386653 12.719028 9.079748 0.110993 1.180507 0.88470003E+01 0.88662296E+02 1.812903 1.718489 -1.084635 2.360422 0.998354 3.505722 9.770050 0.488241 1.251782 -0.716098 0.043882 0.030385 -0.002216 0.053420 0.008465 -0.000862 0.001285 -0.013183 -0.059271 -0.019866 -0.000756 0.020622 1.819706 2.232588 0.377660 0.023367 1.755952 -0.021057 1.470576 0.000002 54 H 12.575705 9.435210 9.095751 0.108446 1.015831 0.70922332E+01 0.67951758E+02 1.704344 1.585775 -0.911618 2.449695 0.998151 3.496448 9.853967 0.480792 1.329632 -0.698142 -0.009965 -0.043006 0.001451 0.044169 0.001758 -0.002875 0.001416 -0.006375 -0.067693 -0.022898 0.007964 0.014934 1.750703 1.439040 0.196680 0.027274 2.456838 0.006031 1.356231 -0.000004 55 H 11.003458 11.278753 9.158310 0.138427 0.974198 0.68665132E+01 0.65517858E+02 1.680983 1.579816 -1.038572 2.403213 0.997762 3.456085 9.846485 0.470950 1.363038 -0.691086 -0.042505 -0.007238 0.002448 0.043186 0.004621 0.005194 -0.000367 0.001117 -0.071623 -0.024630 0.007701 0.016929 1.706372 2.311613 0.119436 -0.057235 1.448725 0.035135 1.358779 -0.000003 56 H 8.408137 9.910615 13.332288 0.124694 0.919901 0.66621325E+01 0.63310215E+02 1.639456 1.570607 -1.061524 2.390011 0.996532 3.544239 10.192867 0.464187 1.388523 -0.685493 0.031401 0.002425 0.026099 0.040903 0.006715 0.009542 -0.004895 0.008449 -0.014620 -0.014804 0.001799 0.013005 1.667842 1.896187 0.058928 0.382263 1.401153 0.015268 1.706187 -0.000003 57 H 6.940458 8.053164 13.473408 0.136908 0.974967 0.69941483E+01 0.66801989E+02 1.667853 1.582561 -0.905513 2.471353 0.998785 3.359174 9.462837 0.477567 1.342819 -0.696182 0.005602 -0.030145 0.029162 0.042315 0.009058 0.007828 -0.010816 -0.005070 -0.009165 -0.018676 0.005853 0.012823 1.699024 1.436625 -0.172907 0.124547 1.814851 -0.381612 1.845598 0.000001 58 H 5.139129 7.990780 11.937082 0.113863 1.011653 0.72825808E+01 0.70487646E+02 1.722898 1.622351 -1.043759 2.393455 0.997310 3.561688 10.206035 0.466920 1.355301 -0.692362 -0.030383 -0.042922 0.003812 0.052725 0.007309 0.007601 -0.009031 -0.007980 -0.003662 -0.016298 0.004894 0.011404 1.767378 1.893034 0.452897 0.032488 1.994662 0.048351 1.414437 -0.000001 59 H 5.592833 11.120867 0.144031 0.115275 1.130121 0.82259766E+01 0.81208356E+02 1.782474 1.672405 -0.991519 2.406057 0.998936 3.478498 9.721412 0.486593 1.275049 -0.710559 0.044145 0.021082 -0.016685 0.051688 0.017107 -0.004762 0.003107 0.003904 -0.026654 -0.016673 -0.005062 0.021734 1.803629 2.116368 0.301435 -0.396810 1.552010 -0.133795 1.742510 0.000001 60 H 2.569496 8.679343 0.250235 0.117895 1.171949 0.80975161E+01 0.79999254E+02 1.850931 1.676108 -1.220571 2.304324 0.995698 3.604246 10.231579 0.476528 1.301019 -0.703690 -0.026720 -0.025828 -0.008615 0.038148 0.008580 -0.008126 0.003324 0.020109 -0.012356 -0.014901 -0.002447 0.017348 1.919607 1.828331 0.618968 0.151168 2.306263 0.267180 1.624228 -0.000002 61 H 2.339888 10.183133 2.057164 0.121016 1.078505 0.76111629E+01 0.74397205E+02 1.775740 1.642608 -1.270758 2.273741 0.995660 3.687311 10.577244 0.471359 1.329377 -0.696536 -0.031885 -0.008523 0.020282 0.038739 0.014489 -0.007525 0.013364 0.002582 -0.010691 -0.023902 0.006673 0.017230 1.824011 2.010945 -0.031551 -0.635516 1.444978 0.075300 2.016111 -0.000002 62 H 8.462730 0.823590 1.850575 0.123431 1.004135 0.76498484E+01 0.73101609E+02 1.575245 1.552720 -0.639096 2.577879 0.999944 3.128991 8.208031 0.542334 1.181857 -0.734677 0.027411 0.023133 -0.007585 0.036661 0.011522 -0.003462 0.002589 -0.000479 -0.001467 -0.012775 0.000978 0.011797 1.571098 1.600963 0.266377 -0.148143 1.642783 -0.148178 1.469548 -0.000002 63 H 3.725538 12.648428 2.470343 0.116187 0.977729 0.72055440E+01 0.69569339E+02 1.686406 1.610866 -0.956574 2.421130 0.996956 3.626895 10.386107 0.469755 1.350465 -0.692856 -0.024254 0.021607 0.006387 0.033104 -0.002836 0.005387 0.005453 -0.003060 -0.027311 -0.013097 0.004923 0.008174 1.723561 1.890989 -0.485210 -0.175746 1.777907 0.156860 1.501788 0.000000 64 H 4.357510 10.988095 4.088141 0.093568 1.061266 0.88110299E+01 0.89236002E+02 1.752797 1.759492 -1.154355 2.310931 0.994180 3.912860 11.383431 0.459001 1.317587 -0.698870 -0.014416 -0.021260 0.009775 0.027483 0.005575 -0.000120 -0.008479 -0.000658 -0.003560 -0.010063 -0.000278 0.010341 1.734864 1.964033 0.146372 -0.251007 1.559284 -0.160537 1.681275 -0.000001 65 H 5.299078 12.222744 4.232172 0.118822 1.018553 0.79421243E+01 0.77335250E+02 1.640585 1.622147 -0.651963 2.563657 0.999729 3.353616 9.158197 0.506279 1.242439 -0.718742 0.014827 0.023125 0.016541 0.032065 0.000394 0.004295 0.004020 -0.003664 0.003150 -0.005904 -0.000627 0.006531 1.636725 1.449017 0.074940 0.117560 1.851922 0.295651 1.609237 0.000001 66 H 4.860182 10.805643 13.767289 0.103331 1.089644 0.85158635E+01 0.85854325E+02 1.816839 1.752828 -1.229253 2.280881 0.992436 3.918432 11.521740 0.449047 1.352948 -0.691515 0.026257 0.011650 0.006064 0.029359 0.004457 0.000614 -0.000840 0.008751 0.003308 -0.006925 0.001218 0.005708 1.854626 2.510925 -0.090208 -0.245197 1.361544 0.060163 1.691409 0.000002 67 H 15.922120 9.847619 14.036437 0.102669 1.057005 0.86746868E+01 0.86003764E+02 1.656579 1.675335 -0.641095 2.558399 0.999728 3.408143 9.268053 0.509169 1.213335 -0.725944 -0.014065 -0.022648 0.013448 0.029860 0.006360 0.000645 -0.003035 -0.012799 0.007059 -0.010446 0.001570 0.008876 1.628833 1.494078 0.151763 0.036178 1.901805 0.056270 1.490616 -0.000001 68 H 3.378794 10.785237 11.893436 0.099391 1.074305 0.82389287E+01 0.83142653E+02 1.848124 1.758875 -1.478120 2.152475 0.991290 4.256059 12.903839 0.431045 1.408090 -0.678352 0.006801 -0.020830 -0.019117 0.029080 0.004943 0.000365 0.002365 0.000581 0.000104 -0.005394 -0.000205 0.005599 1.901499 1.795350 -0.246699 -0.244964 1.722385 0.468449 2.186761 0.000001 69 H 3.519434 12.235093 12.450646 0.114648 1.022066 0.81890644E+01 0.80231205E+02 1.639265 1.644021 -0.639761 2.572693 0.999771 3.329259 9.074755 0.505109 1.237690 -0.720518 0.020512 0.029799 -0.004535 0.036459 0.005232 0.000022 -0.003998 -0.001798 -0.031808 -0.011600 0.000550 0.011050 1.620978 1.620402 0.194497 -0.040437 1.785743 -0.107134 1.456790 0.000000 70 H 13.667087 13.464554 12.743071 0.110789 1.175335 0.87946587E+01 0.87952953E+02 1.802520 1.709416 -1.055302 2.372175 0.998566 3.496937 9.715798 0.491549 1.245970 -0.717372 0.017559 0.050888 0.002012 0.053870 0.010557 -0.001520 0.000577 0.002642 -0.059506 -0.019957 -0.000614 0.020571 1.809108 1.586468 0.197809 0.026341 2.377313 -0.016678 1.463542 0.000002 71 H 11.061097 10.585136 12.727068 0.108813 1.014791 0.70846277E+01 0.67886281E+02 1.706033 1.587103 -0.921320 2.446289 0.998010 3.497587 9.869865 0.479420 1.333290 -0.697399 -0.038385 -0.020914 -0.001018 0.043725 0.003386 -0.001990 0.002571 0.003767 -0.067270 -0.022773 0.007682 0.015091 1.752537 2.284528 0.432658 0.001523 1.615843 -0.027934 1.357242 -0.000004 72 H 13.259289 9.566035 12.664509 0.137730 0.974566 0.68686725E+01 0.65519739E+02 1.678780 1.578087 -1.028378 2.407385 0.997927 3.454056 9.827597 0.472266 1.359628 -0.691771 0.004797 -0.043696 -0.002225 0.044015 0.003831 0.001777 -0.004741 -0.005329 -0.070649 -0.024283 0.007547 0.016736 1.704007 1.447751 -0.120691 -0.049127 2.306785 0.045540 1.357486 -0.000003 73 C -0.268648 9.729970 4.463494 0.652633 19.169537 0.20198934E+03 0.40153403E+04 6.789529 5.179102 -0.448729 1.921130 0.998424 22.054989 63.032575 0.618729 0.497980 -0.993650 -0.038343 -0.029497 0.000471 0.048378 -0.051819 0.075272 -0.045368 0.067051 -0.122778 -0.086860 -0.041015 0.127875 7.697878 6.313794 2.770619 -1.679277 9.213028 0.264526 7.566812 -0.000006 74 C 0.572322 11.020515 4.518778 -0.068122 42.631228 0.57624824E+03 0.14416388E+05 10.576264 8.024714 -0.118826 1.945641 0.998565 29.333377 84.668677 0.584223 0.419064 -1.071356 0.036742 0.047195 0.003198 0.059896 -0.009611 -0.022169 0.014495 0.016213 0.055571 -0.022798 -0.015567 0.038365 12.266860 10.413396 3.287927 2.543869 16.609299 -2.992530 9.777885 -0.000004 75 C 1.656192 11.011297 5.500805 -0.103231 30.978726 0.48829005E+03 0.11869813E+05 8.728912 7.526871 -0.026592 1.964024 0.998403 30.282532 89.801762 0.579106 0.435093 -1.047988 -0.007101 0.010882 -0.002803 0.013292 -0.008121 -0.000876 -0.004626 -0.002848 0.014037 -0.011436 0.002807 0.008629 9.160123 9.026489 1.760868 2.462074 9.939463 -1.382216 8.514415 -0.000001 76 C 2.489295 12.132786 5.582277 -0.121131 30.176465 0.46329399E+03 0.11072849E+05 8.452811 7.227634 0.212396 2.047861 0.999195 29.426323 85.453785 0.606089 0.422831 -1.059542 -0.007547 -0.006236 0.001153 0.009858 0.013638 0.008855 -0.003280 -0.002202 -0.012372 -0.017495 0.001028 0.016467 8.950847 8.542490 0.668242 2.076343 9.613938 -2.101001 8.696112 -0.000000 77 C 2.199634 13.201785 4.640986 0.051766 28.708569 0.41693044E+03 0.97405057E+04 8.358376 6.998997 0.031371 2.016860 0.997836 27.708143 80.494696 0.595044 0.440595 -1.044928 -0.054824 -0.018831 -0.028736 0.064699 0.015621 0.002426 0.020508 0.022064 -0.052819 -0.032810 0.001664 0.031146 8.961771 8.576230 0.436729 1.969625 10.023963 -2.286412 8.285119 0.000003 78 C 0.267112 12.168352 3.606585 0.062248 35.846998 0.49571362E+03 0.12027795E+05 9.579213 7.578609 -0.029182 1.985098 0.999183 28.414600 82.647367 0.580994 0.434490 -1.054280 0.028608 0.006597 0.028849 0.041161 0.010667 -0.037813 0.032763 -0.005800 0.004260 -0.055606 0.010255 0.045351 10.695340 10.130424 0.220220 3.537230 12.067057 -3.220528 9.888539 0.000001 79 C -0.916812 12.361531 2.653655 0.510813 26.969592 0.30845520E+03 0.67248034E+04 8.192651 6.201827 -0.128891 1.986612 0.999249 24.318431 69.639996 0.600814 0.467604 -1.023150 -0.038532 0.013887 -0.052373 0.066487 -0.042457 -0.033456 0.063731 -0.052369 0.074385 -0.062376 -0.041007 0.103383 9.273957 9.178037 1.657904 1.606459 9.749786 -3.446205 8.894049 0.000003 80 C 8.803653 6.889959 7.688907 0.085956 22.156346 0.28583054E+03 0.60879807E+04 6.932701 5.709765 0.458730 2.179230 0.999780 25.175554 70.273463 0.672330 0.427719 -1.050681 0.029263 0.029156 -0.009644 0.042419 -0.002044 0.018160 -0.006576 -0.015777 -0.006011 -0.023022 0.004805 0.018217 7.404368 5.875424 0.798762 -2.248108 7.934701 1.580002 8.402978 0.000000 81 C 9.653627 8.838404 7.744191 -0.010415 25.170871 0.31362850E+03 0.68617102E+04 7.570364 5.979450 0.237164 2.079046 0.999782 27.076859 77.514503 0.654864 0.427502 -1.047010 0.013989 -0.040483 -0.047282 0.063797 -0.003721 0.015833 0.005513 -0.022514 -0.016125 -0.023987 0.008562 0.015424 8.248165 7.788119 2.506177 -2.973098 8.858658 0.076291 8.097720 -0.000004 82 C 8.840243 8.744662 8.704395 -0.132987 27.368802 0.37073820E+03 0.83832104E+04 7.832667 6.380814 0.591759 2.181978 0.999417 27.972999 79.095921 0.657729 0.411828 -1.066211 -0.027381 -0.054413 0.007167 0.061334 0.037191 -0.028295 0.012365 -0.087213 -0.066031 -0.067299 -0.001058 0.068358 8.416567 7.006339 0.483621 -3.174716 8.746857 2.039777 9.496504 0.000001 83 C 7.394004 6.822518 9.548211 -0.104469 25.121095 0.37806686E+03 0.85864100E+04 7.507447 6.503702 0.180157 2.084153 0.998050 27.135978 76.766984 0.642805 0.419550 -1.061821 0.075865 0.010154 0.024043 0.080229 0.030533 -0.022631 -0.030958 0.002931 0.009741 -0.035066 -0.021076 0.056142 8.078794 8.466404 0.059427 -0.861855 6.321822 -1.544763 9.448155 0.000001 84 C 8.139597 6.420289 10.930323 -0.208652 26.170087 0.44476950E+03 0.10536960E+05 7.706343 7.013042 0.026803 1.997889 0.998721 29.572105 85.891961 0.623472 0.414676 -1.063223 0.040231 -0.048351 -0.084864 0.105632 -0.004442 0.031553 -0.019785 0.021126 0.012254 -0.033194 -0.009945 0.043139 8.090159 8.480934 -2.155736 1.412862 7.387857 -1.268801 8.401687 -0.000003 85 C 3.032830 2.568352 6.674873 -0.185545 25.080120 0.38276376E+03 0.87806253E+04 7.544392 6.508621 -0.064849 1.978154 0.998029 28.910144 84.079603 0.643329 0.415029 -1.057345 -0.094140 0.036408 0.014993 0.102042 0.017466 0.040833 -0.016374 -0.024778 0.067497 -0.056898 0.009859 0.047039 8.232691 5.772342 -1.141867 -0.642359 7.194546 -1.473577 11.731186 -0.000003 86 C 2.274531 3.140360 5.368413 -0.111363 27.529184 0.40481614E+03 0.93935796E+04 8.118630 6.799383 -0.173957 1.963395 0.995957 28.140837 81.632584 0.616340 0.428265 -1.051747 0.014243 0.050877 0.078066 0.094263 0.000255 0.008481 0.001655 -0.064984 -0.095570 -0.035653 -0.012804 0.048457 9.160723 6.933021 -3.103560 0.449803 11.531494 -1.438122 9.017655 -0.000001 87 C 12.751188 4.855523 5.458614 0.062524 23.288812 0.32097160E+03 0.70224734E+04 7.118361 6.014285 0.471975 2.167732 0.999622 26.120219 73.380156 0.662445 0.422603 -1.056108 0.015813 0.045119 0.004268 0.048000 0.020604 -0.004890 -0.001675 0.016387 -0.034927 -0.016757 -0.011856 0.028613 7.550007 9.949265 -0.770489 0.041399 8.432383 -0.103535 4.268373 0.000001 88 C 1.620239 6.640535 5.452795 -0.046501 27.364608 0.38707780E+03 0.89057224E+04 7.995003 6.647290 0.129343 2.019804 0.999778 28.824082 83.990084 0.621889 0.428077 -1.049051 -0.066274 -0.006466 -0.004274 0.066725 0.010080 -0.007430 0.005156 -0.024667 -0.111570 -0.039091 0.004487 0.034604 8.563942 8.936471 -0.248252 -0.059760 12.090165 0.129117 4.665190 -0.000007 89 C 2.496603 5.634423 5.413514 -0.110023 27.086944 0.39138483E+03 0.89882188E+04 7.890403 6.652582 0.307426 2.096295 0.998059 28.189661 80.838835 0.628968 0.424041 -1.056398 -0.009987 -0.057469 -0.011096 0.059376 0.011631 -0.002379 -0.003680 -0.008767 -0.150532 -0.050396 0.012659 0.037737 8.366232 10.705778 -0.367715 -0.372971 9.808551 0.089194 4.584368 -0.000005 90 C 6.042576 4.938282 2.810779 0.653879 19.143743 0.20166716E+03 0.40071422E+04 6.782005 5.173750 -0.445606 1.922431 0.998398 22.035603 62.953123 0.619298 0.497745 -0.993815 -0.019517 -0.045371 0.000017 0.049391 -0.061458 0.062938 -0.060462 -0.003132 -0.122312 -0.086220 -0.040960 0.127179 7.689088 7.560414 3.116070 -0.705288 7.947899 1.544705 7.558951 -0.000006 91 C 7.059710 6.095078 2.755495 -0.068763 42.674440 0.57693577E+03 0.14438453E+05 10.584534 8.030366 -0.119379 1.945360 0.998567 29.351435 84.745846 0.583900 0.419155 -1.071256 0.035054 0.047842 -0.002936 0.059382 -0.012610 -0.020271 0.017327 -0.004648 0.058381 -0.023713 -0.015308 0.039020 12.277080 14.473706 4.422691 3.568405 12.572816 -1.647135 9.784718 -0.000004 92 C 6.759615 7.136621 1.773468 -0.103118 30.987727 0.48850431E+03 0.11876849E+05 8.732859 7.530749 -0.029389 1.963045 0.998424 30.289719 89.842970 0.578674 0.435351 -1.047786 0.013014 -0.004349 0.003353 0.014125 -0.005912 0.004018 0.001308 0.012412 0.014787 -0.011499 0.002528 0.008971 9.164054 8.964339 1.743558 1.992444 10.009360 -2.001695 8.518464 -0.000001 93 C 7.616024 8.240416 1.691996 -0.121697 30.196106 0.46372376E+03 0.11085861E+05 8.456922 7.231151 0.210423 2.047311 0.999193 29.438447 85.503861 0.605912 0.422850 -1.059513 -0.004377 -0.008893 -0.000690 0.009936 0.012513 0.005649 -0.007794 -0.009800 -0.010273 -0.017636 0.001833 0.015803 8.955280 9.194321 0.848823 2.582986 8.970326 -1.436702 8.701191 -0.000000 94 C 8.723537 8.248625 2.633287 0.051983 28.670045 0.41621476E+03 0.97192048E+04 8.349433 6.991715 0.034652 2.018093 0.997787 27.685466 80.398915 0.595541 0.440434 -1.045067 -0.003936 -0.057973 0.028455 0.064699 0.007727 -0.019010 -0.007364 -0.034311 -0.051647 -0.032395 0.001887 0.030509 8.952030 9.682530 0.747912 2.728171 8.897327 -1.281346 8.276234 0.000002 95 C 8.247340 6.109492 3.667688 0.063454 35.797223 0.49490450E+03 0.12003274E+05 9.570187 7.572097 -0.031339 1.984818 0.999194 28.393488 82.569468 0.581280 0.434452 -1.054301 -0.000635 0.029981 -0.030451 0.042737 0.011225 -0.042070 0.027303 -0.005998 0.004586 -0.056006 0.010696 0.045311 10.684899 11.802254 0.688873 4.047889 10.374149 -2.538503 9.878294 0.000001 96 C 8.751513 5.021002 4.620618 0.510999 26.979033 0.30859658E+03 0.67285842E+04 8.194446 6.203223 -0.128484 1.986771 0.999266 24.321860 69.650985 0.600757 0.467601 -1.023163 0.024053 -0.033832 0.051626 0.066245 -0.022990 -0.070682 0.014129 0.090137 0.070597 -0.062581 -0.041052 0.103632 9.275894 8.852526 1.566660 3.751832 10.080117 -0.622074 8.895040 0.000003 97 C 9.622925 6.267912 14.133912 0.085305 22.165814 0.28596865E+03 0.60908540E+04 6.929526 5.706588 0.462095 2.179976 0.999779 25.181672 70.259845 0.673411 0.427037 -1.051239 0.020389 0.035926 0.008891 0.042254 0.002701 0.011081 -0.016158 0.015225 -0.006894 -0.023487 0.005468 0.018018 7.401094 7.371955 1.217287 -2.126371 6.433655 1.737978 8.397671 0.000000 98 C 11.271348 7.610148 14.078628 -0.008613 25.154906 0.31337913E+03 0.68551075E+04 7.567804 5.977625 0.243804 2.081180 0.999811 27.067844 77.490209 0.654852 0.427581 -1.046928 -0.043763 0.002742 0.047617 0.064731 0.002721 -0.000811 -0.016597 0.024214 -0.013855 -0.024067 0.008620 0.015448 8.245194 7.482054 2.419568 -0.873209 9.158044 2.841414 8.095485 -0.000004 99 C 11.399601 6.801492 13.118424 -0.134320 27.414378 0.37150419E+03 0.84055430E+04 7.844250 6.390159 0.589003 2.180718 0.999394 28.001420 79.220716 0.656770 0.412184 -1.065895 -0.043822 -0.041007 -0.007589 0.060494 0.054203 -0.019991 0.023189 0.039544 -0.065251 -0.067246 -0.001441 0.068687 8.429334 8.382204 0.864251 -2.822595 7.393189 2.514994 9.512609 0.000000 100 C 9.936723 4.891988 12.274608 -0.106371 25.166050 0.37900448E+03 0.86124266E+04 7.514476 6.510596 0.181028 2.083771 0.998123 27.166144 76.855616 0.642683 0.419400 -1.061992 -0.011803 0.074804 -0.025243 0.079826 0.025060 0.023268 0.029794 -0.036001 0.006686 -0.035109 -0.020660 0.055769 8.086128 6.450748 -0.506266 1.259117 8.348770 1.246253 9.458866 0.000001 101 C 9.348962 5.502099 10.892496 -0.208641 26.151842 0.44436550E+03 0.10524941E+05 7.702023 7.009068 0.026794 1.998104 0.998697 29.559500 85.843864 0.623757 0.414583 -1.063289 -0.057351 0.023660 0.084403 0.104752 -0.008480 0.027396 -0.024942 -0.013293 0.013063 -0.033236 -0.009353 0.042589 8.085478 8.576788 -2.125520 1.600453 7.283576 -1.018556 8.396070 -0.000003 102 C 10.519655 6.194156 0.599400 -0.183955 25.035516 0.38192460E+03 0.87560577E+04 7.535377 6.501325 -0.061263 1.979740 0.998045 28.869016 83.918497 0.643751 0.415009 -1.057420 0.060134 -0.080648 -0.015614 0.101804 0.021497 0.027155 -0.035290 0.004299 0.066588 -0.057486 0.010289 0.047197 8.222506 7.675217 -0.608113 1.245811 5.278428 1.012202 11.713872 -0.000003 103 C 11.274368 5.617423 1.905860 -0.112119 27.588397 0.40591997E+03 0.94270243E+04 8.137530 6.814595 -0.183536 1.959948 0.995867 28.181343 81.824212 0.614753 0.429014 -1.051130 0.044947 0.027486 -0.077478 0.093694 0.017104 0.000391 -0.009048 0.053497 -0.099380 -0.036765 -0.011606 0.048371 9.183360 12.846087 -1.470373 1.512432 5.667875 -0.048906 9.036118 -0.000001 104 C 1.143863 4.358183 1.815659 0.063563 23.314742 0.32150013E+03 0.70379189E+04 7.130517 6.026025 0.466145 2.165737 0.999603 26.135845 73.478002 0.660588 0.423557 -1.055364 0.038714 0.027674 -0.004046 0.047760 0.013033 0.001004 0.005237 -0.034777 -0.034060 -0.016172 -0.011943 0.028116 7.563022 8.961352 -1.060909 0.111403 9.450948 -0.012426 4.276765 0.000001 105 C 2.559234 5.927634 1.821478 -0.045816 27.315471 0.38620717E+03 0.88803080E+04 7.983411 6.637378 0.136961 2.022550 0.999773 28.790108 83.853869 0.622722 0.427764 -1.049288 0.010874 -0.065501 0.004443 0.066546 0.014338 -0.005978 0.005816 0.010762 -0.112417 -0.039084 0.004996 0.034088 8.551575 11.975202 0.605157 -0.140031 9.021218 0.022882 4.658307 -0.000007 106 C 1.354653 6.501446 1.860759 -0.110208 27.146064 0.39251693E+03 0.90222590E+04 7.908048 6.668105 0.297213 2.092767 0.997981 28.232215 81.041852 0.627294 0.424793 -1.055751 -0.053011 -0.023959 0.011590 0.059318 0.012121 0.003244 0.003210 -0.003530 -0.149568 -0.050095 0.012681 0.037414 8.384884 10.090724 -0.548024 -0.186895 10.469184 0.336055 4.594744 -0.000004 107 C 14.695118 7.246992 10.085052 0.652633 19.169535 0.20198931E+03 0.40153397E+04 6.789529 5.179102 -0.448729 1.921130 0.998424 22.054988 63.032573 0.618729 0.497980 -0.993650 0.038343 0.029496 -0.000471 0.048378 -0.051819 0.075272 -0.045368 0.067051 -0.122778 -0.086860 -0.041015 0.127875 7.697878 6.313794 2.770619 -1.679277 9.213028 0.264526 7.566812 -0.000006 108 C 13.854148 5.956447 10.029768 -0.068122 42.631234 0.57624830E+03 0.14416390E+05 10.576264 8.024714 -0.118826 1.945641 0.998565 29.333379 84.668684 0.584223 0.419064 -1.071356 -0.036742 -0.047195 -0.003198 0.059896 -0.009611 -0.022169 0.014495 0.016213 0.055571 -0.022798 -0.015567 0.038365 12.266861 10.413396 3.287928 2.543869 16.609301 -2.992530 9.777886 -0.000004 109 C 12.770278 5.965665 9.047741 -0.103231 30.978732 0.48829018E+03 0.11869817E+05 8.728913 7.526872 -0.026593 1.964024 0.998403 30.282536 89.801781 0.579106 0.435093 -1.047988 0.007101 -0.010882 0.002803 0.013292 -0.008121 -0.000876 -0.004626 -0.002848 0.014037 -0.011436 0.002807 0.008629 9.160124 9.026490 1.760869 2.462075 9.939465 -1.382216 8.514417 -0.000001 110 C 11.937175 4.844176 8.966269 -0.121131 30.176469 0.46329404E+03 0.11072851E+05 8.452812 7.227635 0.212394 2.047861 0.999195 29.426327 85.453808 0.606089 0.422831 -1.059541 0.007547 0.006236 -0.001153 0.009858 0.013639 0.008855 -0.003280 -0.002202 -0.012372 -0.017495 0.001028 0.016467 8.950849 8.542492 0.668242 2.076344 9.613940 -2.101002 8.696115 -0.000000 111 C 12.226836 3.775177 9.907560 0.051766 28.708580 0.41693064E+03 0.97405117E+04 8.358379 6.998999 0.031370 2.016860 0.997836 27.708152 80.494734 0.595044 0.440595 -1.044928 0.054824 0.018831 0.028736 0.064699 0.015621 0.002426 0.020508 0.022064 -0.052819 -0.032810 0.001663 0.031147 8.961773 8.576233 0.436729 1.969626 10.023966 -2.286413 8.285121 0.000003 112 C 14.159358 4.808610 10.941961 0.062248 35.847003 0.49571369E+03 0.12027798E+05 9.579214 7.578610 -0.029182 1.985098 0.999183 28.414603 82.647382 0.580994 0.434490 -1.054280 -0.028608 -0.006597 -0.028849 0.041160 0.010667 -0.037813 0.032763 -0.005800 0.004260 -0.055606 0.010255 0.045351 10.695342 10.130426 0.220220 3.537231 12.067059 -3.220528 9.888541 0.000001 113 C 15.343282 4.615431 11.894891 0.510813 26.969592 0.30845520E+03 0.67248034E+04 8.192651 6.201827 -0.128891 1.986612 0.999249 24.318431 69.639996 0.600814 0.467604 -1.023150 0.038532 -0.013887 0.052373 0.066487 -0.042457 -0.033456 0.063731 -0.052369 0.074385 -0.062376 -0.041007 0.103383 9.273957 9.178037 1.657904 1.606459 9.749786 -3.446205 8.894049 0.000003 114 C 5.622817 10.087003 6.859639 0.085955 22.156349 0.28583058E+03 0.60879819E+04 6.932701 5.709765 0.458729 2.179230 0.999780 25.175557 70.273474 0.672330 0.427719 -1.050681 -0.029263 -0.029156 0.009644 0.042419 -0.002044 0.018160 -0.006576 -0.015777 -0.006011 -0.023022 0.004805 0.018217 7.404368 5.875424 0.798763 -2.248108 7.934702 1.580003 8.402978 0.000000 115 C 4.772843 8.138558 6.804355 -0.010416 25.170887 0.31362880E+03 0.68617185E+04 7.570369 5.979454 0.237164 2.079046 0.999782 27.076871 77.514553 0.654863 0.427502 -1.047010 -0.013989 0.040483 0.047282 0.063797 -0.003721 0.015833 0.005513 -0.022514 -0.016125 -0.023987 0.008562 0.015424 8.248170 7.788122 2.506176 -2.973100 8.858661 0.076292 8.097725 -0.000004 116 C 5.586227 8.232300 5.844151 -0.132987 27.368807 0.37073831E+03 0.83832137E+04 7.832668 6.380815 0.591759 2.181978 0.999417 27.973003 79.095941 0.657729 0.411828 -1.066211 0.027381 0.054413 -0.007167 0.061334 0.037191 -0.028295 0.012365 -0.087213 -0.066031 -0.067299 -0.001058 0.068358 8.416568 7.006340 0.483621 -3.174716 8.746858 2.039777 9.496506 0.000001 117 C 7.032466 10.154444 5.000335 -0.104469 25.121099 0.37806693E+03 0.85864120E+04 7.507448 6.503702 0.180157 2.084153 0.998050 27.135981 76.766997 0.642805 0.419550 -1.061821 -0.075865 -0.010154 -0.024043 0.080229 0.030533 -0.022631 -0.030958 0.002931 0.009741 -0.035066 -0.021075 0.056142 8.078795 8.466405 0.059427 -0.861856 6.321822 -1.544763 9.448157 0.000001 118 C 6.286873 10.556673 3.618223 -0.208652 26.170086 0.44476946E+03 0.10536959E+05 7.706343 7.013042 0.026802 1.997889 0.998721 29.572105 85.891960 0.623471 0.414676 -1.063223 -0.040231 0.048351 0.084864 0.105632 -0.004442 0.031553 -0.019785 0.021126 0.012254 -0.033194 -0.009945 0.043139 8.090159 8.480934 -2.155736 1.412862 7.387857 -1.268802 8.401687 -0.000003 119 C 11.393640 14.408610 7.873673 -0.185526 25.079836 0.38275816E+03 0.87804617E+04 7.544319 6.508559 -0.064834 1.978162 0.998029 28.909916 84.078670 0.643334 0.415027 -1.057347 0.094140 -0.036408 -0.014993 0.102042 0.017466 0.040832 -0.016374 -0.024778 0.067498 -0.056898 0.009859 0.047039 8.232609 5.772294 -1.141849 -0.642354 7.194485 -1.473549 11.731046 -0.000002 120 C 12.151939 13.836602 9.180133 -0.111365 27.529242 0.40481726E+03 0.93936121E+04 8.118641 6.799393 -0.173957 1.963395 0.995957 28.140872 81.632708 0.616339 0.428265 -1.051747 -0.014242 -0.050877 -0.078065 0.094263 0.000255 0.008481 0.001655 -0.064984 -0.095569 -0.035653 -0.012805 0.048457 9.160737 6.933031 -3.103568 0.449803 11.531513 -1.438123 9.017667 -0.000001 121 C 1.675282 12.121439 9.089932 0.062524 23.288806 0.32097149E+03 0.70224703E+04 7.118360 6.014284 0.471975 2.167733 0.999622 26.120213 73.380134 0.662445 0.422603 -1.056108 -0.015813 -0.045119 -0.004268 0.048000 0.020604 -0.004890 -0.001675 0.016387 -0.034927 -0.016757 -0.011856 0.028613 7.550006 9.949264 -0.770489 0.041399 8.432382 -0.103535 4.268373 0.000001 122 C 12.806231 10.336427 9.095751 -0.046501 27.364610 0.38707785E+03 0.89057238E+04 7.995004 6.647290 0.129343 2.019804 0.999778 28.824084 83.990092 0.621889 0.428077 -1.049050 0.066274 0.006467 0.004274 0.066725 0.010080 -0.007430 0.005156 -0.024667 -0.111570 -0.039091 0.004487 0.034604 8.563943 8.936472 -0.248252 -0.059760 12.090165 0.129117 4.665190 -0.000008 123 C 11.929867 11.342539 9.135032 -0.110023 27.086959 0.39138514E+03 0.89882277E+04 7.890407 6.652585 0.307425 2.096295 0.998059 28.189672 80.838878 0.628968 0.424041 -1.056398 0.009987 0.057469 0.011096 0.059376 0.011631 -0.002379 -0.003680 -0.008768 -0.150532 -0.050396 0.012659 0.037737 8.366236 10.705781 -0.367716 -0.372971 9.808556 0.089194 4.584370 -0.000005 124 C 8.383894 12.038680 11.737767 0.653879 19.143742 0.20166715E+03 0.40071419E+04 6.782005 5.173750 -0.445606 1.922431 0.998398 22.035602 62.953118 0.619298 0.497745 -0.993816 0.019517 0.045371 -0.000017 0.049391 -0.061458 0.062938 -0.060462 -0.003132 -0.122313 -0.086220 -0.040960 0.127179 7.689088 7.560414 3.116070 -0.705288 7.947899 1.544705 7.558951 -0.000006 125 C 7.366760 10.881884 11.793051 -0.068763 42.674439 0.57693573E+03 0.14438452E+05 10.584534 8.030365 -0.119379 1.945360 0.998567 29.351434 84.745843 0.583900 0.419155 -1.071256 -0.035054 -0.047842 0.002936 0.059382 -0.012610 -0.020271 0.017327 -0.004648 0.058381 -0.023713 -0.015308 0.039020 12.277080 14.473706 4.422691 3.568405 12.572816 -1.647136 9.784718 -0.000004 126 C 7.666855 9.840341 12.775078 -0.103118 30.987731 0.48850438E+03 0.11876851E+05 8.732860 7.530750 -0.029390 1.963045 0.998424 30.289722 89.842985 0.578674 0.435351 -1.047786 -0.013013 0.004349 -0.003353 0.014125 -0.005912 0.004018 0.001308 0.012412 0.014787 -0.011499 0.002528 0.008971 9.164056 8.964341 1.743559 1.992444 10.009361 -2.001695 8.518465 -0.000001 127 C 6.810446 8.736546 12.856550 -0.121697 30.196115 0.46372391E+03 0.11085866E+05 8.456924 7.231153 0.210421 2.047310 0.999193 29.438454 85.503894 0.605911 0.422850 -1.059513 0.004377 0.008893 0.000690 0.009936 0.012514 0.005649 -0.007794 -0.009800 -0.010273 -0.017636 0.001833 0.015803 8.955282 9.194325 0.848824 2.582988 8.970328 -1.436702 8.701195 -0.000000 128 C 5.702933 8.728337 11.915259 0.051982 28.670062 0.41621504E+03 0.97192133E+04 8.349437 6.991717 0.034650 2.018092 0.997787 27.685480 80.398973 0.595541 0.440434 -1.045067 0.003936 0.057972 -0.028456 0.064699 0.007727 -0.019010 -0.007364 -0.034311 -0.051647 -0.032395 0.001886 0.030509 8.952035 9.682535 0.747913 2.728173 8.897331 -1.281347 8.276238 0.000003 129 C 6.179130 10.867470 10.880858 0.063454 35.797224 0.49490451E+03 0.12003275E+05 9.570187 7.572097 -0.031339 1.984818 0.999194 28.393489 82.569475 0.581280 0.434452 -1.054301 0.000635 -0.029981 0.030451 0.042737 0.011225 -0.042070 0.027303 -0.005998 0.004586 -0.056006 0.010696 0.045311 10.684900 11.802255 0.688873 4.047889 10.374150 -2.538503 9.878295 0.000001 130 C 5.674957 11.955960 9.927928 0.510999 26.979034 0.30859658E+03 0.67285843E+04 8.194446 6.203223 -0.128484 1.986771 0.999266 24.321860 69.650985 0.600757 0.467601 -1.023163 -0.024053 0.033832 -0.051626 0.066245 -0.022990 -0.070682 0.014129 0.090137 0.070597 -0.062581 -0.041052 0.103632 9.275894 8.852526 1.566660 3.751832 10.080117 -0.622074 8.895040 0.000003 131 C 4.803545 10.709050 0.414634 0.085305 22.165816 0.28596868E+03 0.60908548E+04 6.929526 5.706588 0.462094 2.179976 0.999779 25.181674 70.259854 0.673411 0.427037 -1.051239 -0.020389 -0.035926 -0.008891 0.042254 0.002701 0.011081 -0.016158 0.015225 -0.006894 -0.023487 0.005468 0.018018 7.401094 7.371955 1.217287 -2.126371 6.433656 1.737978 8.397672 0.000000 132 C 3.155122 9.366814 0.469918 -0.008613 25.154916 0.31337935E+03 0.68551138E+04 7.567806 5.977628 0.243803 2.081180 0.999811 27.067851 77.490238 0.654852 0.427581 -1.046928 0.043763 -0.002742 -0.047617 0.064731 0.002721 -0.000811 -0.016597 0.024214 -0.013855 -0.024068 0.008620 0.015448 8.245197 7.482056 2.419568 -0.873210 9.158046 2.841414 8.095489 -0.000004 133 C 3.026869 10.175470 1.430122 -0.134320 27.414380 0.37150425E+03 0.84055449E+04 7.844251 6.390160 0.589002 2.180718 0.999394 28.001422 79.220727 0.656770 0.412184 -1.065895 0.043822 0.041007 0.007589 0.060494 0.054203 -0.019990 0.023189 0.039544 -0.065251 -0.067246 -0.001441 0.068687 8.429335 8.382205 0.864251 -2.822595 7.393190 2.514994 9.512609 0.000000 134 C 4.489747 12.084974 2.273938 -0.106372 25.166061 0.37900468E+03 0.86124324E+04 7.514479 6.510599 0.181027 2.083770 0.998123 27.166152 76.855650 0.642682 0.419400 -1.061991 0.011803 -0.074804 0.025243 0.079826 0.025060 0.023268 0.029794 -0.036001 0.006686 -0.035109 -0.020660 0.055769 8.086131 6.450750 -0.506267 1.259118 8.348773 1.246254 9.458871 0.000001 135 C 5.077508 11.474863 3.656050 -0.208641 26.151841 0.44436546E+03 0.10524941E+05 7.702023 7.009068 0.026794 1.998104 0.998697 29.559501 85.843872 0.623757 0.414583 -1.063288 0.057351 -0.023660 -0.084403 0.104752 -0.008480 0.027396 -0.024942 -0.013293 0.013063 -0.033236 -0.009353 0.042589 8.085478 8.576788 -2.125519 1.600454 7.283576 -1.018556 8.396070 -0.000003 136 C 3.906815 10.782806 13.949146 -0.183936 25.035241 0.38191919E+03 0.87558995E+04 7.535306 6.501265 -0.061247 1.979748 0.998045 28.868794 83.917587 0.643756 0.415007 -1.057421 -0.060134 0.080649 0.015614 0.101804 0.021497 0.027155 -0.035290 0.004299 0.066589 -0.057485 0.010288 0.047197 8.222425 7.675150 -0.608101 1.245786 5.278390 1.012191 11.713736 -0.000003 137 C 3.152102 11.359539 12.642686 -0.112121 27.588451 0.40592101E+03 0.94270544E+04 8.137541 6.814604 -0.183535 1.959948 0.995867 28.181375 81.824326 0.614753 0.429014 -1.051130 -0.044947 -0.027486 0.077478 0.093694 0.017104 0.000391 -0.009048 0.053497 -0.099379 -0.036765 -0.011606 0.048371 9.183373 12.846108 -1.470377 1.512433 5.667881 -0.048905 9.036130 -0.000001 138 C 13.282607 12.618779 12.732887 0.063563 23.314734 0.32149997E+03 0.70379144E+04 7.130515 6.026024 0.466145 2.165738 0.999603 26.135837 73.477972 0.660588 0.423557 -1.055364 -0.038714 -0.027674 0.004046 0.047760 0.013034 0.001004 0.005237 -0.034777 -0.034060 -0.016172 -0.011943 0.028116 7.563020 8.961350 -1.060909 0.111403 9.450946 -0.012426 4.276764 0.000001 139 C 11.867236 11.049328 12.727068 -0.045816 27.315470 0.38620719E+03 0.88803086E+04 7.983411 6.637379 0.136961 2.022550 0.999773 28.790108 83.853874 0.622722 0.427764 -1.049288 -0.010874 0.065501 -0.004443 0.066546 0.014338 -0.005978 0.005816 0.010762 -0.112417 -0.039084 0.004996 0.034088 8.551576 11.975202 0.605157 -0.140031 9.021219 0.022881 4.658307 -0.000007 140 C 13.071817 10.475516 12.687787 -0.110209 27.146078 0.39251721E+03 0.90222671E+04 7.908052 6.668108 0.297213 2.092766 0.997981 28.232225 81.041893 0.627294 0.424793 -1.055751 0.053011 0.023959 -0.011590 0.059318 0.012121 0.003244 0.003210 -0.003530 -0.149568 -0.050095 0.012681 0.037414 8.384888 10.090730 -0.548024 -0.186895 10.469187 0.336055 4.594746 -0.000005 141 N 9.658548 7.713743 7.121513 -0.282743 35.499584 0.50924403E+03 0.12286653E+05 9.010956 7.290680 0.097046 2.041458 0.999577 28.544296 79.512944 0.648570 0.391419 -1.095625 -0.060606 0.053316 0.096797 0.126037 0.043884 -0.009337 -0.005561 -0.076908 -0.090900 -0.045797 -0.028465 0.074262 10.034687 8.658712 0.776639 -4.204188 9.290914 1.726406 12.154436 -0.000003 142 N 8.289909 7.484827 8.649111 0.101059 24.046258 0.29330103E+03 0.61281448E+04 6.887540 5.443919 0.331300 2.214113 0.999397 21.900219 55.675422 0.773659 0.378914 -1.111158 -0.002150 0.006633 0.044414 0.044958 0.038780 -0.058563 -0.007464 -0.031701 0.014468 -0.074309 0.003739 0.070569 7.670046 7.086531 1.666346 -3.908906 6.693745 -0.927850 9.229861 -0.000003 143 N 1.763289 4.513513 5.413514 0.097219 25.982561 0.31439755E+03 0.66785512E+04 7.304847 5.642276 0.308769 2.206030 0.999292 22.170297 56.679374 0.759350 0.379718 -1.111475 0.038296 -0.012233 0.002803 0.040300 -0.022395 -0.002069 -0.006006 -0.041799 -0.279363 -0.093418 0.016097 0.077321 8.456730 8.184936 -3.260785 0.006154 13.033513 -0.369221 4.151742 -0.000002 144 N 12.634456 6.174936 5.492076 -0.272295 34.999468 0.55091932E+03 0.13533516E+05 8.958759 7.619470 0.050757 2.027440 0.998360 28.874142 80.717023 0.630944 0.395178 -1.094837 0.120851 -0.051115 -0.007059 0.131406 0.056056 -0.002544 -0.003774 -0.062486 -0.129509 -0.043425 -0.042495 0.085919 9.787182 13.043101 -2.459337 0.042141 10.690620 -0.062150 5.627827 -0.000004 145 N 4.432589 1.410657 3.683692 -0.278027 38.777137 0.63460785E+03 0.16092630E+05 9.507362 8.159086 0.073800 2.024537 0.998163 29.644233 83.217584 0.614010 0.393377 -1.100021 0.019761 -0.115901 0.099175 0.153816 0.025948 0.019370 0.050559 0.103878 0.010165 -0.084423 0.011137 0.073286 10.175945 10.671087 1.318124 2.666721 10.473051 -1.169598 9.383696 -0.000004 146 N 4.727932 2.147233 0.152760 -0.283701 35.529277 0.50976108E+03 0.12302931E+05 9.018030 7.296078 0.097429 2.041484 0.999597 28.559852 79.583002 0.648068 0.391601 -1.095436 0.066182 -0.044478 -0.095726 0.124586 0.056945 0.003383 0.010492 0.018947 -0.091610 -0.044937 -0.028901 0.073839 10.042828 8.851126 0.828262 -2.796618 9.112480 3.588129 12.164879 -0.000003 147 N 10.333958 5.932896 13.173708 0.103929 23.959643 0.29203343E+03 0.60945290E+04 6.870754 5.431977 0.328148 2.214044 0.999406 21.845252 55.487534 0.774612 0.378891 -1.111272 0.007613 -0.001913 -0.045737 0.046406 0.041362 -0.008546 0.058374 -0.012801 0.013355 -0.074269 0.003814 0.070456 7.650564 5.846984 1.319424 -0.158718 7.898493 4.001198 9.206216 -0.000003 148 N 0.471991 5.493926 1.860759 0.096895 25.964385 0.31413898E+03 0.66712211E+04 7.298038 5.636929 0.310976 2.206765 0.999310 22.164838 56.644717 0.760375 0.379310 -1.111851 -0.022743 0.033732 -0.002772 0.040777 -0.007777 0.005405 0.003908 0.060596 -0.278172 -0.093055 0.015273 0.077782 8.448953 14.359530 -1.532828 0.357273 6.838843 0.093005 4.148486 -0.000002 149 N 2.446123 4.600250 1.782197 -0.272989 35.025970 0.55143340E+03 0.13549498E+05 8.962867 7.622627 0.044710 2.025437 0.998298 28.889831 80.774674 0.630853 0.395137 -1.094850 -0.081629 0.102793 0.006661 0.131431 0.063997 0.003307 0.003624 -0.004624 -0.128892 -0.043180 -0.042527 0.085708 9.792238 12.138684 -2.719128 0.071370 11.607583 -0.023936 5.630448 -0.000004 150 N 9.028426 7.231373 3.590581 -0.279437 38.884951 0.63688487E+03 0.16167320E+05 9.530263 8.177972 0.071797 2.023403 0.998143 29.697644 83.453064 0.612728 0.393787 -1.099565 -0.116922 -0.011150 -0.099270 0.153784 -0.005156 -0.043975 -0.033178 -0.115140 0.010732 -0.084877 0.011101 0.073776 10.201239 9.832456 1.079507 1.851727 11.363897 -2.258549 9.407363 -0.000003 151 N 4.767922 9.263219 7.427033 -0.282743 35.499577 0.50924392E+03 0.12286650E+05 9.010955 7.290679 0.097045 2.041458 0.999577 28.544294 79.512940 0.648570 0.391419 -1.095625 0.060606 -0.053316 -0.096797 0.126037 0.043884 -0.009337 -0.005561 -0.076908 -0.090900 -0.045797 -0.028465 0.074262 10.034686 8.658712 0.776639 -4.204188 9.290912 1.726405 12.154435 -0.000003 152 N 6.136561 9.492135 5.899435 0.101059 24.046254 0.29330097E+03 0.61281433E+04 6.887540 5.443919 0.331300 2.214113 0.999397 21.900217 55.675418 0.773659 0.378914 -1.111158 0.002150 -0.006633 -0.044414 0.044958 0.038780 -0.058563 -0.007464 -0.031701 0.014468 -0.074309 0.003739 0.070570 7.670045 7.086531 1.666346 -3.908906 6.693744 -0.927850 9.229861 -0.000003 153 N 12.663181 12.463449 9.135032 0.097220 25.982558 0.31439747E+03 0.66785491E+04 7.304846 5.642275 0.308768 2.206030 0.999292 22.170295 56.679368 0.759351 0.379718 -1.111475 -0.038296 0.012233 -0.002803 0.040300 -0.022395 -0.002069 -0.006006 -0.041799 -0.279363 -0.093418 0.016097 0.077321 8.456729 8.184936 -3.260785 0.006153 13.033511 -0.369219 4.151741 -0.000002 154 N 1.792014 10.802026 9.056470 -0.272295 34.999466 0.55091926E+03 0.13533514E+05 8.958758 7.619469 0.050757 2.027440 0.998360 28.874140 80.717013 0.630944 0.395178 -1.094837 -0.120851 0.051115 0.007059 0.131406 0.056056 -0.002544 -0.003774 -0.062486 -0.129509 -0.043425 -0.042495 0.085919 9.787182 13.043100 -2.459337 0.042141 10.690619 -0.062150 5.627826 -0.000004 155 N 9.993881 15.566305 10.864854 -0.278027 38.777148 0.63460806E+03 0.16092637E+05 9.507365 8.159088 0.073798 2.024536 0.998163 29.644239 83.217613 0.614010 0.393377 -1.100021 -0.019761 0.115901 -0.099175 0.153816 0.025948 0.019370 0.050559 0.103878 0.010165 -0.084423 0.011137 0.073286 10.175948 10.671090 1.318125 2.666722 10.473054 -1.169599 9.383699 -0.000004 156 N 9.698538 14.829729 14.395786 -0.283701 35.529271 0.50976098E+03 0.12302929E+05 9.018029 7.296078 0.097428 2.041484 0.999597 28.559850 79.582996 0.648068 0.391601 -1.095436 -0.066182 0.044478 0.095726 0.124586 0.056945 0.003383 0.010492 0.018947 -0.091610 -0.044937 -0.028901 0.073839 10.042827 8.851124 0.828262 -2.796617 9.112480 3.588129 12.164878 -0.000003 157 N 4.092512 11.044066 1.374838 0.103929 23.959639 0.29203337E+03 0.60945275E+04 6.870754 5.431976 0.328148 2.214044 0.999406 21.845250 55.487529 0.774612 0.378891 -1.111272 -0.007613 0.001913 0.045737 0.046406 0.041362 -0.008546 0.058374 -0.012801 0.013355 -0.074269 0.003814 0.070456 7.650564 5.846983 1.319424 -0.158718 7.898492 4.001198 9.206216 -0.000003 158 N 13.954479 11.483036 12.687787 0.096896 25.964381 0.31413890E+03 0.66712192E+04 7.298038 5.636928 0.310976 2.206765 0.999310 22.164836 56.644713 0.760375 0.379310 -1.111851 0.022743 -0.033732 0.002772 0.040777 -0.007777 0.005405 0.003908 0.060596 -0.278172 -0.093055 0.015273 0.077782 8.448952 14.359529 -1.532828 0.357271 6.838842 0.093005 4.148485 -0.000002 159 N 11.980347 12.376712 12.766349 -0.272989 35.025968 0.55143335E+03 0.13549496E+05 8.962866 7.622626 0.044711 2.025438 0.998298 28.889829 80.774663 0.630853 0.395137 -1.094850 0.081629 -0.102793 -0.006661 0.131431 0.063997 0.003307 0.003624 -0.004624 -0.128892 -0.043180 -0.042527 0.085708 9.792237 12.138682 -2.719128 0.071370 11.607582 -0.023936 5.630448 -0.000005 160 N 5.398044 9.745589 10.957965 -0.279437 38.884964 0.63688513E+03 0.16167328E+05 9.530266 8.177974 0.071796 2.023403 0.998143 29.697651 83.453095 0.612727 0.393787 -1.099565 0.116922 0.011150 0.099270 0.153784 -0.005156 -0.043975 -0.033178 -0.115140 0.010732 -0.084877 0.011101 0.073776 10.201242 9.832459 1.079507 1.851728 11.363900 -2.258551 9.407366 -0.000003 161 O 11.355028 9.440313 5.374233 -0.567073 35.721024 0.50711427E+03 0.12069848E+05 8.661316 7.031284 0.254670 2.139194 0.995308 27.391681 72.737322 0.703907 0.365590 -1.128574 -0.007910 -0.039886 -0.058622 0.071344 -0.006731 -0.006207 -0.056643 0.042939 -0.059872 -0.073321 0.032187 0.041134 9.718534 9.323557 3.135916 -4.527044 8.620819 -2.623975 11.211225 -0.000005 162 O -0.205525 9.047105 3.514929 -0.613361 33.319034 0.52206272E+03 0.12468898E+05 8.126920 7.049610 0.805560 2.291186 0.997568 28.195558 74.080079 0.718393 0.356976 -1.139630 -0.052209 0.012216 0.028728 0.060830 -0.060243 0.046095 0.027074 0.022256 0.028740 -0.091611 0.026179 0.065433 8.664575 6.070010 0.184320 -0.852086 9.933452 3.546293 9.990261 -0.000008 163 O 2.287096 1.477374 1.722548 -0.589087 40.864143 0.62254268E+03 0.15539547E+05 9.503354 7.788935 0.200926 2.099487 0.994869 28.934565 77.748180 0.671458 0.365442 -1.132835 -0.012743 -0.031843 0.005942 0.034809 -0.011469 -0.040773 -0.044347 -0.130339 0.064670 -0.095576 0.008992 0.086584 10.776679 7.157671 -0.025718 -0.359948 13.168816 -5.521230 12.003550 0.000006 164 O -1.875257 11.556783 2.765679 -0.540296 32.946139 0.48253718E+03 0.11262906E+05 8.026202 6.696000 0.731763 2.264869 0.999415 27.588082 70.884785 0.753104 0.348443 -1.150346 0.033286 0.013073 -0.030456 0.046972 0.037881 -0.079013 0.050667 -0.070501 -0.115132 -0.128759 0.051803 0.076956 8.835667 10.664824 4.659216 -0.496597 10.284175 -1.207577 5.558001 -0.000006 165 O 5.935188 4.245224 1.900040 -0.567500 35.719882 0.50708050E+03 0.12068415E+05 8.659767 7.029878 0.257685 2.139905 0.995426 27.394748 72.735144 0.704179 0.365468 -1.128708 -0.035866 -0.018505 0.057968 0.070634 -0.016864 0.053702 0.020838 -0.030140 -0.060225 -0.074020 0.032258 0.041762 9.716831 7.046693 2.500057 1.310272 10.893218 5.064933 11.210581 -0.000005 166 O 5.367856 4.815604 3.759344 -0.614471 33.406855 0.52382259E+03 0.12522675E+05 8.145449 7.065064 0.796386 2.287991 0.997517 28.223600 74.212039 0.716991 0.357338 -1.139231 0.025999 -0.046944 -0.028188 0.060616 -0.057429 -0.013395 -0.051771 0.043530 0.029683 -0.091741 0.026055 0.065686 8.684965 9.582811 1.162314 -3.653312 6.459988 -0.132132 10.012096 -0.000008 167 O 9.669142 5.182688 5.551725 -0.588700 40.837978 0.62208366E+03 0.15525155E+05 9.499313 7.786106 0.202826 2.100155 0.994783 28.924895 77.713680 0.671577 0.365446 -1.132837 -0.028341 -0.020193 -0.005338 0.035206 0.023542 0.031997 0.050771 0.124541 0.061555 -0.095419 0.008715 0.086704 10.771607 12.743213 1.531785 5.218497 7.574668 1.828228 11.996940 0.000005 168 O 8.233877 3.881578 4.508594 -0.540558 32.922357 0.48212802E+03 0.11250606E+05 8.020926 6.691900 0.735804 2.266101 0.999409 27.585072 70.860922 0.753572 0.348311 -1.150491 0.003296 0.034888 0.030236 0.046284 0.050594 -0.070014 0.062266 0.021890 -0.113688 -0.128427 0.051352 0.077075 8.829689 7.895198 3.884956 1.028615 13.039661 0.802020 5.554209 -0.000006 169 O 3.071442 7.536649 9.174313 -0.567073 35.721021 0.50711423E+03 0.12069847E+05 8.661315 7.031284 0.254670 2.139194 0.995308 27.391680 72.737319 0.703907 0.365590 -1.128574 0.007910 0.039886 0.058623 0.071344 -0.006731 -0.006207 -0.056643 0.042939 -0.059873 -0.073321 0.032187 0.041134 9.718533 9.323557 3.135916 -4.527044 8.620819 -2.623975 11.211224 -0.000005 170 O 14.631995 7.929857 11.033617 -0.613361 33.319040 0.52206285E+03 0.12468902E+05 8.126921 7.049611 0.805560 2.291186 0.997568 28.195560 74.080089 0.718393 0.356976 -1.139630 0.052209 -0.012216 -0.028728 0.060830 -0.060243 0.046095 0.027074 0.022256 0.028739 -0.091611 0.026178 0.065433 8.664576 6.070011 0.184321 -0.852086 9.933454 3.546294 9.990262 -0.000008 171 O 12.139374 15.499588 12.825998 -0.589087 40.864141 0.62254265E+03 0.15539547E+05 9.503354 7.788935 0.200926 2.099487 0.994869 28.934564 77.748178 0.671458 0.365442 -1.132835 0.012743 0.031843 -0.005942 0.034809 -0.011469 -0.040773 -0.044347 -0.130339 0.064670 -0.095576 0.008993 0.086584 10.776679 7.157671 -0.025718 -0.359948 13.168816 -5.521229 12.003550 0.000005 172 O 4.039327 5.420179 11.782867 -0.540296 32.946138 0.48253716E+03 0.11262905E+05 8.026202 6.696000 0.731763 2.264869 0.999415 27.588081 70.884782 0.753104 0.348443 -1.150346 -0.033285 -0.013073 0.030456 0.046972 0.037881 -0.079013 0.050667 -0.070501 -0.115132 -0.128759 0.051803 0.076956 8.835667 10.664824 4.659217 -0.496597 10.284175 -1.207577 5.558001 -0.000006 173 O 8.491282 12.731738 12.648506 -0.567500 35.719874 0.50708037E+03 0.12068411E+05 8.659765 7.029877 0.257686 2.139905 0.995426 27.394746 72.735134 0.704179 0.365468 -1.128708 0.035866 0.018505 -0.057968 0.070634 -0.016864 0.053702 0.020838 -0.030140 -0.060225 -0.074020 0.032258 0.041762 9.716829 7.046691 2.500056 1.310272 10.893216 5.064932 11.210579 -0.000005 174 O 9.058614 12.161358 10.789202 -0.614471 33.406864 0.52382277E+03 0.12522680E+05 8.145450 7.065066 0.796385 2.287991 0.997517 28.223604 74.212054 0.716991 0.357338 -1.139231 -0.025999 0.046944 0.028188 0.060616 -0.057429 -0.013395 -0.051771 0.043530 0.029683 -0.091741 0.026055 0.065686 8.684967 9.582813 1.162315 -3.653313 6.459990 -0.132132 10.012097 -0.000008 175 O 4.757328 11.794274 8.996821 -0.588700 40.837979 0.62208369E+03 0.15525156E+05 9.499314 7.786106 0.202826 2.100155 0.994783 28.924896 77.713683 0.671577 0.365446 -1.132837 0.028341 0.020193 0.005338 0.035206 0.023542 0.031997 0.050772 0.124540 0.061555 -0.095419 0.008715 0.086704 10.771607 12.743213 1.531785 5.218497 7.574668 1.828228 11.996940 0.000005 176 O 6.192593 13.095384 10.039952 -0.540558 32.922353 0.48212795E+03 0.11250604E+05 8.020925 6.691899 0.735804 2.266101 0.999409 27.585070 70.860915 0.753572 0.348311 -1.150491 -0.003296 -0.034888 -0.030236 0.046284 0.050594 -0.070014 0.062266 0.021890 -0.113688 -0.128427 0.051352 0.077075 8.829689 7.895197 3.884956 1.028615 13.039660 0.802019 5.554208 -0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000288 The total net atomic charge of the unit cell is 0.000000 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 7228 The rms potential error without charges in kcal/mol is= 8.47448 The rms potential error with partial charges in kcal/mol is= 0.52762 The RRMSE value at monopole order= 0.06226 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.53605 The RRMSE value at monopole order with cloud penetration is= 0.06325 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.95151 The RRMSE value at dipole order= 0.11228 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.95657 The RRMSE value at dipole order with cloud penetration= 0.11288 ****************************************************** 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.