236 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.213300 0.000000 0.000000 }, { 0.000000 14.518700 0.000000 }, { -2.757413 -7.259302 19.132796 }] Cd 3.353584 -3.395741 15.163506 0.828464 Cd 7.708953 3.863581 3.969290 0.828614 Cd 3.102303 10.655139 3.969290 0.828464 Cd -1.253066 3.395817 15.163506 0.828615 H 3.399316 -1.607193 10.653141 0.109091 H 3.123891 8.933383 10.806203 0.112410 H -1.117099 -2.684465 16.924871 0.105702 H 4.546396 4.560325 0.539545 0.115999 H 6.213532 -2.848535 13.641684 0.097635 H 5.091529 -0.894310 16.836860 0.127783 H -2.158174 0.226532 15.933793 0.125447 H -0.727910 -0.031907 13.764133 0.131498 H -0.240999 -1.502650 13.997554 0.124611 H 6.223465 -0.435531 11.980957 0.111529 H 6.074348 -0.718651 9.704154 0.110087 H 0.423643 -2.529133 9.692674 0.108386 H 0.583627 -2.227139 11.957997 0.112355 H 5.820493 -1.938227 7.744956 0.104125 H 5.767188 -2.007923 5.449020 0.115023 H 0.508930 -1.599947 5.322744 0.110701 H 0.577158 -1.517185 7.611026 0.110520 H 6.950548 12.192813 3.317627 0.125722 H 8.508498 12.393170 3.260228 0.113072 H 7.834954 0.756436 4.718147 0.097552 H 6.420612 1.811937 1.209193 0.125110 H 6.365943 13.836325 1.377561 0.136730 H 7.663221 5.652151 8.479655 0.108703 H 7.938646 1.674027 8.326593 0.113225 H 2.966336 4.574848 2.207925 0.106186 H -2.697159 -2.698980 18.593251 0.115984 H 4.849005 4.410795 5.491112 0.098092 H 5.971008 6.365004 2.295936 0.126672 H 4.007411 7.485850 3.199003 0.126291 H 2.577147 7.227422 5.368663 0.131063 H 2.090236 5.756677 5.135242 0.122722 H 4.839072 6.823807 7.151839 0.110016 H 4.988189 6.540698 9.428642 0.110375 H 1.425594 4.730216 9.440122 0.107494 H 1.265610 5.032199 7.174798 0.112967 H 5.242044 5.321132 11.387840 0.104377 H 5.295349 5.251448 13.683776 0.114268 H 1.340307 5.659424 13.810052 0.109496 H 1.272079 5.742175 11.521770 0.110171 H 4.111989 4.933494 15.815169 0.125065 H 2.554039 5.133852 15.872568 0.114072 H 3.227583 8.015810 14.414649 0.096745 H 4.641925 -5.447371 17.923603 0.125952 H 4.696594 6.577016 17.755235 0.136601 H 3.056571 8.866591 8.479655 0.109091 H 3.331996 -1.673985 8.326593 0.112411 H 7.572986 9.943863 2.207925 0.105702 H 1.909491 2.699073 18.593251 0.115999 H 0.242355 10.107933 5.491112 0.097635 H 1.364358 8.153708 2.295936 0.127783 H 8.614061 7.032866 3.199003 0.125447 H 7.183797 7.291305 5.368663 0.131499 H 6.696886 8.762048 5.135242 0.124611 H 0.232422 7.694929 7.151839 0.111529 H 0.381539 7.978049 9.428642 0.110087 H 6.032244 9.788531 9.440122 0.108387 H 5.872260 9.486537 7.174798 0.112355 H 0.635394 9.197625 11.387840 0.104125 H 0.688699 9.267321 13.683776 0.115023 H 5.946957 8.859345 13.810052 0.110701 H 5.878729 8.776583 11.521770 0.110520 H -0.494661 -4.933415 15.815169 0.125721 H -2.052611 -5.133772 15.872568 0.113073 H -1.379067 6.502962 14.414649 0.097552 H 0.035275 5.447461 17.923603 0.125110 H 0.089944 -6.576927 17.755235 0.136730 H -1.207334 1.607247 10.653141 0.108703 H -1.482759 5.585371 10.806203 0.113225 H 3.489551 2.684550 16.924871 0.106186 H -0.060254 9.958378 0.539545 0.115984 H 1.606882 2.848603 13.641684 0.098092 H 0.484879 0.894394 16.836860 0.126672 H 2.448476 -0.226452 15.933793 0.126291 H 3.878740 0.031976 13.764133 0.131063 H 4.365651 1.502721 13.997554 0.122722 H 1.616815 0.435591 11.980957 0.110016 H 1.467698 0.718700 9.704154 0.110375 H 5.030293 2.529182 9.692674 0.107494 H 5.190277 2.227199 11.957997 0.112967 H 1.213843 1.938266 7.744956 0.104377 H 1.160538 2.007950 5.449020 0.114268 H 5.115580 1.599974 5.322744 0.109496 H 5.183808 1.517223 7.611026 0.110171 H 2.343898 2.325904 3.317627 0.125065 H 3.901848 2.125546 3.260228 0.114072 H 3.228304 -0.756412 4.718147 0.096745 H 1.813962 12.706769 1.209193 0.125952 H 1.759293 0.682382 1.377561 0.136601 C 3.241173 -3.512042 12.460042 0.565696 C 3.245205 -3.580284 10.948934 -0.014997 C 3.324907 -2.424597 10.216913 -0.110491 C 3.161108 9.721747 10.311429 -0.122684 C 1.526071 -2.778836 17.040816 0.555148 C 0.495030 -2.696077 18.115314 -0.015103 C -0.846162 -2.691722 17.813016 -0.121489 C 3.641870 4.563228 0.320666 -0.114339 C 6.183514 -2.228584 14.335821 0.073166 C 5.566325 -1.154196 16.080350 -0.042817 C 6.652662 -0.535701 15.587489 -0.111647 C -0.977293 -0.964007 13.666174 -0.161752 C -1.172910 -1.257289 12.217056 0.104144 C 6.924329 -0.839152 11.522535 -0.148614 C 6.835115 -1.010476 10.153392 -0.136382 C -1.343135 -1.617360 9.428259 0.068202 C -0.258503 -2.084860 10.142678 -0.135852 C -0.163745 -1.907728 11.505316 -0.142965 C 7.817347 -1.705927 7.960008 0.073406 C 6.615491 -1.862731 7.266253 -0.127057 C 6.582126 -1.909194 5.886779 -0.140939 C 7.740721 -1.810469 5.148253 0.095757 C -0.282510 -1.665280 5.808717 -0.158358 C -0.244152 -1.614461 7.185513 -0.135097 C 7.683371 12.747428 3.628343 -0.166154 C 7.618849 0.724493 3.813932 0.119388 C 6.744618 1.280554 1.940066 -0.068220 C 6.784618 -0.066781 1.982158 -0.137741 C 7.821364 3.747293 6.672754 0.567132 C 7.817332 3.679059 8.183862 -0.011919 C 7.737630 4.834749 8.915883 -0.112194 C 7.901429 2.462394 8.821367 -0.124590 C 0.323166 4.480476 2.091980 0.557675 C 1.354207 4.563230 1.017482 -0.011044 C 2.695399 4.567586 1.319780 -0.125295 C -1.792633 -2.696075 18.812130 -0.117754 C 4.879023 5.030742 4.796975 0.071140 C 5.496212 6.105121 3.052446 -0.041865 C 4.409875 6.723619 3.545307 -0.113190 C 2.826530 6.295322 5.466622 -0.161078 C 3.022147 6.002048 6.915740 0.104554 C 4.138208 6.420188 7.610261 -0.146852 C 4.227422 6.248871 8.979404 -0.135967 C 3.192372 5.641991 9.704537 0.068342 C 2.107740 5.174487 8.990118 -0.134100 C 2.012982 5.351612 7.627480 -0.143477 C 3.245190 5.553431 11.172788 0.072154 C 4.447046 5.396631 11.866543 -0.126908 C 4.480411 5.350174 13.246017 -0.140091 C 3.321816 5.448903 13.984543 0.095202 C 2.131747 5.594089 13.324079 -0.157044 C 2.093389 5.644901 11.947283 -0.135353 C 3.379166 5.488107 15.504453 -0.165045 C 3.443688 7.983872 15.318864 0.121259 C 4.317919 -5.978758 17.192730 -0.067632 C 4.277919 7.192607 17.150638 -0.141484 C 3.214714 10.771440 6.672754 0.565696 C 3.210682 10.839682 8.183862 -0.014997 C 3.130980 9.683995 8.915883 -0.110491 C 3.294779 -2.462349 8.821367 -0.122684 C 4.929816 10.038234 2.091980 0.555148 C 5.960857 9.955475 1.017482 -0.015103 C 7.302049 9.951120 1.319780 -0.121489 C 2.814017 2.696170 18.812130 -0.114339 C 0.272373 9.487982 4.796975 0.073166 C 0.889562 8.413594 3.052446 -0.042817 C -0.196775 7.795099 3.545307 -0.111647 C 7.433180 8.223405 5.466622 -0.161752 C 7.628797 8.516687 6.915740 0.104144 C -0.468442 8.098550 7.610261 -0.148614 C -0.379228 8.269874 8.979404 -0.136382 C -1.414278 8.876758 9.704537 0.068202 C 6.714390 9.344258 8.990118 -0.135852 C 6.619632 9.167126 7.627480 -0.142965 C -1.361460 8.965325 11.172788 0.073406 C -0.159604 9.122129 11.866543 -0.127057 C -0.126239 9.168592 13.246017 -0.140939 C -1.284834 9.069867 13.984543 0.095757 C 6.738397 8.924678 13.324079 -0.158358 C 6.700039 8.873859 11.947283 -0.135097 C -1.227484 -5.488030 15.504453 -0.166154 C -1.162962 6.534905 15.318864 0.119387 C -0.288731 5.978844 17.192730 -0.068220 C -0.328731 7.326179 17.150638 -0.137741 C -1.365477 3.512105 12.460042 0.567132 C -1.361445 3.580339 10.948934 -0.011918 C -1.281743 2.424649 10.216913 -0.112194 C -1.445542 4.797004 10.311429 -0.124591 C 6.132721 2.778922 17.040816 0.557675 C 5.101680 2.696168 18.115314 -0.011044 C 3.760488 2.691812 17.813016 -0.125295 C 8.248520 9.955473 0.320666 -0.117753 C 1.576864 2.228656 14.335821 0.071140 C 0.959675 1.154277 16.080350 -0.041865 C 2.046012 0.535779 15.587489 -0.113190 C 3.629357 0.964076 13.666174 -0.161078 C 3.433740 1.257350 12.217056 0.104554 C 2.317679 0.839210 11.522535 -0.146852 C 2.228465 1.010527 10.153392 -0.135967 C 3.263515 1.617407 9.428259 0.068342 C 4.348147 2.084911 10.142678 -0.134100 C 4.442905 1.907786 11.505316 -0.143477 C 3.210697 1.705967 7.960008 0.072154 C 2.008841 1.862767 7.266253 -0.126908 C 1.975476 1.909224 5.886779 -0.140091 C 3.134071 1.810495 5.148253 0.095202 C 4.324140 1.665309 5.808717 -0.157044 C 4.362498 1.614497 7.185513 -0.135353 C 3.076721 1.771291 3.628343 -0.165045 C 3.012199 -0.724474 3.813932 0.121259 C 2.137968 13.238156 1.940066 -0.067632 C 2.177968 0.066791 1.982158 -0.141484 N 5.274656 -2.225678 15.291313 -0.292190 N 7.057264 -1.226794 14.486970 0.096541 N 7.427582 1.794519 3.120942 -0.301072 N 7.491946 -0.407968 3.172983 0.071471 N 5.787881 5.033643 3.841483 -0.291254 N 4.005273 6.032532 4.645826 0.098538 N 3.634955 -5.464799 16.011854 -0.300354 N 3.570591 6.851415 15.959813 0.071644 N 1.181231 9.485076 3.841483 -0.292190 N -0.601377 8.486192 4.645826 0.096541 N -0.971695 5.464879 16.011854 -0.301072 N -1.036059 7.667366 15.959813 0.071471 N 0.668006 2.225755 15.291313 -0.291254 N 2.450614 1.226866 14.486970 0.098538 N 2.820932 12.724197 3.120942 -0.300354 N 2.885296 0.407983 3.172983 0.071644 O 3.429089 -4.560291 13.105965 -0.565603 O 3.042672 -2.410072 13.019102 -0.570384 O 2.717822 -2.530566 17.286864 -0.556200 O 1.158666 -3.104058 15.869506 -0.582650 O 7.633448 2.699041 6.026831 -0.566330 O 8.019865 4.849261 6.113694 -0.570759 O 8.344715 4.728745 1.845932 -0.559268 O 0.690571 4.155260 3.263290 -0.583621 O 3.026798 11.819689 6.026831 -0.565603 O 3.413215 9.669470 6.113694 -0.570384 O 3.738065 9.789964 1.845932 -0.556200 O 5.297221 10.363456 3.263290 -0.582650 O -1.177561 4.560357 13.105965 -0.566330 O -1.563978 2.410137 13.019102 -0.570759 O -1.888828 2.530653 17.286864 -0.559268 O 5.765316 3.104138 15.869506 -0.583621 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 3.353584 -3.395741 15.163506 0.828464 178.368944 0.49050600E+04 0.19165391E+06 23.609480 21.370870 1.068841 2.025918 0.998282 80.200190 215.944363 0.448954 0.349166 -1.226389 -0.070225 0.020512 -0.018888 0.075558 -0.021446 -0.001272 0.046749 0.017790 0.174818 -0.065428 -0.012698 0.078126 25.558460 26.186675 1.625849 -5.577581 24.761689 -2.604171 25.727017 0.000010 2 Cd 7.708953 3.863581 3.969290 0.828614 178.455564 0.49083312E+04 0.19182175E+06 23.622283 21.382377 1.060552 2.023683 0.998250 80.212790 216.030501 0.448676 0.349309 -1.226212 0.071100 0.020517 0.017832 0.076119 0.021002 -0.002336 -0.045785 0.020032 0.173368 -0.064832 -0.012254 0.077086 25.572075 26.190238 -1.621306 -5.581353 24.778020 2.603038 25.747969 0.000010 3 Cd 3.102303 10.655139 3.969290 0.828464 178.368954 0.49050604E+04 0.19165392E+06 23.609481 21.370871 1.068840 2.025918 0.998282 80.200191 215.944372 0.448954 0.349166 -1.226389 0.070225 -0.020512 0.018888 0.075558 -0.021446 -0.001272 0.046749 0.017790 0.174818 -0.065428 -0.012698 0.078126 25.558462 26.186677 1.625850 -5.577581 24.761691 -2.604171 25.727018 0.000010 4 Cd -1.253066 3.395817 15.163506 0.828615 178.455560 0.49083310E+04 0.19182174E+06 23.622283 21.382377 1.060552 2.023683 0.998250 80.212788 216.030496 0.448676 0.349309 -1.226212 -0.071100 -0.020517 -0.017832 0.076119 0.021002 -0.002336 -0.045785 0.020032 0.173367 -0.064832 -0.012254 0.077086 25.572075 26.190237 -1.621307 -5.581353 24.778020 2.603038 25.747968 0.000010 5 H 3.399316 -1.607193 10.653141 0.109091 0.948721 0.68942164E+01 0.66298727E+02 1.681644 1.601843 -1.248867 2.278953 0.995268 3.820216 11.172513 0.456351 1.395682 -0.682343 0.005310 0.031447 0.016359 0.035843 0.008380 0.002184 0.001539 -0.015582 0.002252 -0.011972 0.000418 0.011554 1.709933 1.405062 0.048859 0.013435 2.177986 0.328623 1.546752 -0.000008 6 H 3.123891 8.933383 10.806203 0.112410 0.963631 0.70570531E+01 0.68085476E+02 1.688143 1.613207 -1.190526 2.313908 0.995357 3.718975 10.802412 0.459078 1.382892 -0.685687 -0.000049 -0.032202 0.018911 0.037345 0.001384 -0.000855 -0.003259 -0.021001 -0.001019 -0.010464 -0.001209 0.011673 1.707656 1.450973 0.025445 -0.022159 2.059376 -0.323068 1.612619 -0.000009 7 H -1.117099 -2.684465 16.924871 0.105702 0.989794 0.70370650E+01 0.68184909E+02 1.748711 1.630755 -1.320600 2.248929 0.992826 3.892164 11.516521 0.446059 1.417154 -0.678102 -0.011564 -0.000624 -0.035251 0.037104 0.005881 0.005552 0.001099 0.020756 0.034604 -0.017700 0.002595 0.015105 1.829723 1.548145 -0.046537 0.267507 1.441208 -0.033110 2.499815 0.000008 8 H 4.546396 4.560325 0.539545 0.115999 1.038490 0.76114079E+01 0.74149183E+02 1.715626 1.629711 -1.132400 2.343564 0.996383 3.594184 10.179739 0.480482 1.308542 -0.701659 0.037398 0.001720 0.010023 0.038756 -0.002771 0.008446 -0.002191 0.024193 0.004777 -0.013333 -0.003270 0.016602 1.736358 2.173948 0.008377 0.186636 1.359352 0.020547 1.675773 0.000016 9 H 6.213532 -2.848535 13.641684 0.097635 1.057594 0.77863079E+01 0.76990498E+02 1.787595 1.687457 -1.306741 2.248106 0.994122 3.912621 11.505197 0.451685 1.371403 -0.687123 -0.005020 -0.033441 -0.036352 0.049648 0.012145 -0.004079 0.014566 0.005728 0.009962 -0.022117 0.005967 0.016150 1.814388 1.455267 -0.020039 -0.043728 2.052327 0.516082 1.935571 -0.000005 10 H 5.091529 -0.894310 16.836860 0.127783 1.030568 0.71268565E+01 0.67960541E+02 1.691047 1.569284 -0.834779 2.499717 0.999568 3.282859 9.052205 0.495691 1.295795 -0.706854 -0.020949 0.011801 0.039629 0.046353 0.008686 -0.011105 0.013656 -0.006677 0.016250 -0.022534 0.005137 0.017397 1.746412 1.722455 -0.158978 -0.416291 1.474195 0.196855 2.042587 0.000016 11 H -2.158174 0.226532 15.933793 0.125447 1.010782 0.70750263E+01 0.68365923E+02 1.748324 1.619426 -1.268999 2.283208 0.995231 3.705573 10.804731 0.456004 1.390035 -0.684167 0.010686 0.033925 0.021012 0.041311 0.008168 -0.011596 0.010684 -0.001037 0.009880 -0.020347 0.006536 0.013812 1.802204 1.613910 0.358554 0.125157 2.229106 0.373111 1.563596 0.000007 12 H -0.727910 -0.031907 13.764133 0.131498 0.902055 0.66326450E+01 0.63254620E+02 1.649176 1.585523 -1.199845 2.319121 0.993449 3.694047 10.806078 0.451867 1.421313 -0.678332 0.008411 0.032131 -0.002883 0.033338 0.004306 -0.009487 0.001879 -0.001438 -0.023854 -0.014134 0.003873 0.010260 1.683618 1.490895 0.274510 0.005138 2.158912 0.051347 1.401045 -0.000002 13 H -0.240999 -1.502650 13.997554 0.124611 0.931512 0.70063247E+01 0.67519048E+02 1.664473 1.614308 -1.167519 2.330319 0.994935 3.682875 10.714662 0.455676 1.394806 -0.683764 0.025928 -0.021372 0.004460 0.033895 -0.007073 -0.005282 -0.004857 0.003992 -0.009959 -0.011697 0.002508 0.009188 1.683928 1.850560 -0.310325 0.184181 1.627981 -0.164418 1.573244 0.000000 14 H 6.223465 -0.435531 11.980957 0.111529 0.905474 0.65268405E+01 0.61782152E+02 1.624608 1.555050 -1.046063 2.383312 0.996325 3.646460 10.507907 0.465724 1.389368 -0.684557 -0.027195 0.017465 0.015744 0.035951 -0.006909 -0.001987 0.009007 0.018424 0.019106 -0.017432 0.004225 0.013207 1.652488 1.871752 -0.323599 -0.290778 1.513649 0.143307 1.572062 -0.000006 15 H 6.074348 -0.718651 9.704154 0.110087 0.911708 0.66476089E+01 0.63105040E+02 1.620269 1.560754 -1.011096 2.397327 0.996915 3.634552 10.429376 0.469540 1.374152 -0.687634 -0.030885 0.011610 -0.015451 0.036434 -0.009009 0.003743 -0.000113 0.020802 0.017753 -0.016784 0.004108 0.012676 1.632189 1.906843 -0.207375 0.283113 1.447361 -0.055367 1.542362 -0.000010 16 H 0.423643 -2.529133 9.692674 0.108386 0.958403 0.71236073E+01 0.68998382E+02 1.690101 1.626730 -1.206113 2.303007 0.994509 3.791081 11.090831 0.453947 1.393035 -0.683351 0.024402 -0.020851 -0.015829 0.035788 -0.011254 -0.000186 0.004574 0.001281 0.019039 -0.014936 0.004166 0.010770 1.706791 1.925665 -0.336928 -0.259036 1.577545 0.158522 1.617164 -0.000010 17 H 0.583627 -2.227139 11.957997 0.112355 0.923675 0.67383078E+01 0.64524287E+02 1.663578 1.592865 -1.257543 2.281161 0.994228 3.795716 11.130352 0.452997 1.412012 -0.679366 0.029268 -0.013441 0.015730 0.035843 -0.010634 0.002334 0.001542 0.005594 0.023970 -0.015292 0.006538 0.008754 1.687945 2.003527 -0.281660 0.266914 1.500585 -0.116046 1.559722 -0.000006 18 H 5.820493 -1.938227 7.744956 0.104125 0.934739 0.68091241E+01 0.65275122E+02 1.667139 1.593632 -1.190509 2.307686 0.994632 3.798788 11.091128 0.456808 1.398672 -0.682002 -0.030034 -0.003993 0.016188 0.034352 0.001240 0.000212 0.001233 0.017422 0.017637 -0.011822 0.005609 0.006213 1.684771 2.054322 0.109564 -0.347536 1.373114 -0.027260 1.626877 -0.000008 19 H 5.767188 -2.007923 5.449020 0.115023 0.920038 0.66146010E+01 0.62854664E+02 1.644722 1.567400 -1.076263 2.369199 0.996522 3.662146 10.591267 0.462791 1.392796 -0.683783 -0.030565 -0.006572 -0.015414 0.034858 0.002334 0.003134 -0.000120 0.016527 0.025585 -0.012865 0.002694 0.010171 1.669209 2.066485 0.095510 0.325166 1.343022 0.024562 1.598119 -0.000001 20 H 0.508930 -1.599947 5.322744 0.110701 0.936732 0.67970547E+01 0.65141693E+02 1.672916 1.595209 -1.194314 2.310208 0.994762 3.761043 10.985583 0.455221 1.403930 -0.681246 0.031477 0.003281 -0.015150 0.035086 0.004267 -0.002103 -0.001063 0.019536 0.023764 -0.014636 0.004960 0.009676 1.692725 2.076103 0.034053 -0.338885 1.373900 -0.042348 1.628171 -0.000000 21 H 0.577158 -1.517185 7.611026 0.110520 0.948533 0.69249720E+01 0.66547508E+02 1.675264 1.601047 -1.186798 2.315553 0.994848 3.727793 10.833822 0.459167 1.388102 -0.684516 0.032519 0.003113 0.013854 0.035484 0.005238 0.002596 0.002421 0.021246 0.013969 -0.014340 0.003309 0.011031 1.696305 2.083019 0.056693 0.340763 1.360211 0.027036 1.645686 -0.000009 22 H 6.950548 12.192813 3.317627 0.125722 0.963244 0.71971727E+01 0.70086409E+02 1.722016 1.650306 -1.262791 2.279428 0.993833 3.832059 11.344268 0.443237 1.419051 -0.678293 -0.024878 -0.019195 -0.004670 0.031768 -0.002337 0.003289 -0.003525 0.001056 -0.005261 -0.004744 -0.001425 0.006168 1.747463 1.799690 0.394239 0.225422 1.857461 0.220918 1.585238 0.000006 23 H 8.508498 12.393170 3.260228 0.113072 1.011300 0.77701602E+01 0.76435056E+02 1.723108 1.672930 -0.994320 2.401211 0.996116 3.702081 10.694500 0.460985 1.350693 -0.692953 0.025424 -0.013931 -0.007381 0.029916 -0.005884 -0.002728 0.002279 0.002115 -0.010002 -0.004384 -0.004311 0.008695 1.730194 1.984675 -0.281243 -0.220870 1.624143 0.131629 1.581765 0.000009 24 H 7.834954 0.756436 4.718147 0.097552 1.047588 0.76291058E+01 0.75032241E+02 1.774441 1.667533 -1.331461 2.234859 0.995177 3.901729 11.432369 0.455644 1.366804 -0.687885 0.002119 0.010358 0.050482 0.051577 0.000611 0.004104 0.001276 -0.005418 0.040604 -0.010211 -0.004135 0.014345 1.805870 1.477166 0.013131 0.274534 1.592077 0.118333 2.348367 -0.000001 25 H 6.420612 1.811937 1.209193 0.125110 1.082209 0.76425018E+01 0.74365147E+02 1.759982 1.631980 -0.933989 2.441061 0.998312 3.463406 9.733801 0.481667 1.306850 -0.703423 -0.015638 0.028327 -0.036817 0.049015 0.002801 0.015983 -0.005689 -0.025295 0.006659 -0.024447 0.008892 0.015554 1.815445 1.531028 -0.209895 0.265732 1.725379 -0.451706 2.189929 0.000017 26 H 6.365943 13.836325 1.377561 0.136730 1.092425 0.80309089E+01 0.79122127E+02 1.771048 1.674744 -1.013818 2.407593 0.998104 3.470960 9.817121 0.474690 1.309674 -0.703016 -0.027605 -0.025127 -0.027555 0.046397 0.002186 0.019666 0.001485 -0.019936 -0.003576 -0.025385 0.009396 0.015989 1.796221 1.553997 0.241949 0.302318 1.802581 0.406947 2.032085 0.000020 27 H 7.663221 5.652151 8.479655 0.108703 0.949781 0.69085487E+01 0.66513586E+02 1.687261 1.606889 -1.264312 2.272631 0.994978 3.833638 11.241727 0.453906 1.401575 -0.681189 -0.005535 0.031162 -0.016819 0.035841 -0.008353 0.001967 -0.001386 -0.016307 0.001663 -0.012081 0.000311 0.011769 1.715779 1.409214 -0.049133 0.013500 2.186424 -0.330305 1.551698 -0.000008 28 H 7.938646 1.674027 8.326593 0.113225 0.965262 0.70699535E+01 0.68220700E+02 1.687625 1.612728 -1.176574 2.318912 0.995475 3.718004 10.789907 0.460118 1.379548 -0.686307 -0.000038 -0.032206 -0.018610 0.037196 -0.001217 -0.000874 0.003387 -0.020489 -0.001778 -0.010071 -0.001511 0.011582 1.707117 1.450525 -0.025450 -0.022163 2.058663 0.322996 1.612162 -0.000009 29 H 2.966336 4.574848 2.207925 0.106186 0.985587 0.70004480E+01 0.67718308E+02 1.741667 1.625011 -1.307322 2.255180 0.993083 3.876938 11.449086 0.447618 1.414550 -0.678649 0.011730 0.000162 0.035288 0.037187 -0.005560 0.005517 -0.001581 0.020563 0.034497 -0.017439 0.002345 0.015094 1.821832 1.542693 0.046218 0.265217 1.436545 0.032814 2.486259 0.000008 30 H -2.697159 -2.698980 18.593251 0.115984 1.035526 0.75869618E+01 0.73859448E+02 1.713308 1.627915 -1.128155 2.346354 0.996483 3.590656 10.169720 0.480332 1.309866 -0.701407 -0.037714 0.001176 -0.010081 0.039056 0.002421 0.008339 0.001990 0.024255 0.005288 -0.013358 -0.003064 0.016422 1.733916 2.169564 -0.008373 0.185683 1.358142 -0.020516 1.674042 0.000016 31 H 4.849005 4.410795 5.491112 0.098092 1.055753 0.77723503E+01 0.76835511E+02 1.787250 1.687335 -1.306681 2.248492 0.994213 3.912060 11.510833 0.451040 1.373667 -0.686683 0.005730 -0.032994 0.036451 0.049498 -0.011826 -0.004433 -0.014644 0.005480 0.009457 -0.022061 0.006142 0.015919 1.813941 1.455305 0.020077 -0.043848 2.051542 -0.515440 1.934975 -0.000005 32 H 5.971008 6.365004 2.295936 0.126672 1.036240 0.71696636E+01 0.68412923E+02 1.690456 1.568656 -0.815828 2.504840 0.999682 3.288421 9.045289 0.498745 1.287028 -0.708658 0.020480 0.011944 -0.040384 0.046829 -0.008573 -0.011305 -0.013938 -0.006190 0.015539 -0.022712 0.005161 0.017552 1.745822 1.721823 0.159048 -0.416147 1.473689 -0.196936 2.041955 0.000016 33 H 4.007411 7.485850 3.199003 0.126291 1.004792 0.70208513E+01 0.67648053E+02 1.734741 1.608190 -1.230287 2.299356 0.995647 3.682418 10.688688 0.460176 1.381390 -0.685885 -0.011063 0.034292 -0.020956 0.041683 -0.008185 -0.011786 -0.010422 -0.001238 0.010844 -0.020344 0.006390 0.013954 1.787596 1.602248 -0.353534 0.123283 2.208252 -0.367810 1.552287 0.000007 34 H 2.577147 7.227422 5.368663 0.131063 0.900752 0.66214368E+01 0.63127093E+02 1.648453 1.584918 -1.201685 2.318667 0.993403 3.692523 10.803241 0.451596 1.422633 -0.678109 -0.008012 0.032820 0.003397 0.033954 -0.004430 -0.009667 -0.001937 -0.001227 -0.023135 -0.014179 0.003768 0.010411 1.682836 1.490281 -0.274089 0.005227 2.157673 -0.051381 1.400554 -0.000002 35 H 2.090236 5.756677 5.135242 0.122722 0.937183 0.70570873E+01 0.68094365E+02 1.667204 1.616900 -1.146263 2.337692 0.994949 3.689930 10.723079 0.456929 1.389224 -0.684819 -0.026724 -0.022131 -0.004784 0.035026 0.006597 -0.005471 0.004836 0.004295 -0.009809 -0.011540 0.002673 0.008867 1.686697 1.853680 0.310838 0.184690 1.630506 0.164766 1.575904 0.000000 36 H 4.839072 6.823807 7.151839 0.110016 0.907136 0.65414313E+01 0.61953892E+02 1.626580 1.556793 -1.047278 2.382268 0.996315 3.650907 10.523050 0.465468 1.389377 -0.684566 0.027236 0.017184 -0.016357 0.036120 0.006951 -0.002144 -0.009135 0.018262 0.018513 -0.017373 0.004003 0.013369 1.654553 1.874398 0.324339 -0.291448 1.515402 -0.143655 1.573857 -0.000006 37 H 4.988189 6.540698 9.428642 0.110375 0.911664 0.66478306E+01 0.63115017E+02 1.620953 1.561350 -1.013987 2.396096 0.996859 3.635768 10.437484 0.469139 1.375155 -0.687429 0.030724 0.012269 0.015268 0.036437 0.008376 0.003890 0.000140 0.020426 0.017393 -0.016172 0.003765 0.012408 1.632893 1.907881 0.207590 0.283411 1.447858 0.055479 1.542939 -0.000010 38 H 1.425594 4.730216 9.440122 0.107494 0.960207 0.71403853E+01 0.69202458E+02 1.692238 1.628653 -1.209954 2.301192 0.994425 3.796288 11.109862 0.453669 1.393050 -0.683340 -0.024518 -0.020024 0.016208 0.035564 0.011898 -0.000163 -0.004599 0.001554 0.018709 -0.015534 0.004375 0.011160 1.708990 1.928443 0.337695 -0.259614 1.579425 -0.158871 1.619102 -0.000010 39 H 1.265610 5.032199 7.174798 0.112967 0.922071 0.67239761E+01 0.64352413E+02 1.661732 1.591253 -1.247449 2.285822 0.994444 3.790807 11.112756 0.453194 1.412158 -0.679353 -0.029251 -0.013885 -0.015722 0.035994 0.009821 0.002330 -0.001455 0.005593 0.024228 -0.014540 0.005802 0.008739 1.686002 2.000940 0.281060 0.266371 1.498969 0.115792 1.558098 -0.000006 40 H 5.242044 5.321132 11.387840 0.104377 0.934864 0.68098811E+01 0.65281298E+02 1.666909 1.593416 -1.188698 2.308295 0.994724 3.798263 11.087897 0.456990 1.398138 -0.682097 0.030270 -0.003544 -0.015965 0.034405 -0.001560 0.000386 -0.001167 0.017211 0.017622 -0.011755 0.005384 0.006371 1.684521 2.054063 -0.109564 -0.347539 1.372892 0.027282 1.626608 -0.000008 41 H 5.295349 5.251448 13.683776 0.114268 0.920761 0.66212527E+01 0.62935531E+02 1.645849 1.568407 -1.079290 2.367995 0.996459 3.664604 10.600880 0.462532 1.393185 -0.683715 0.030793 -0.006415 0.016086 0.035329 -0.002552 0.002883 0.000587 0.016584 0.025602 -0.012991 0.003036 0.009955 1.670366 2.068104 -0.095644 0.325563 1.343808 -0.024590 1.599186 -0.000001 42 H 1.340307 5.659424 13.810052 0.109496 0.937952 0.68034334E+01 0.65176952E+02 1.670117 1.592660 -1.180734 2.315783 0.995067 3.754774 10.942504 0.457289 1.398136 -0.682381 -0.032031 0.002712 0.015435 0.035659 -0.004630 -0.001968 0.001251 0.019520 0.024538 -0.014919 0.005143 0.009776 1.689850 2.072208 -0.033959 -0.338038 1.371869 0.042260 1.625474 -0.000001 43 H 1.272079 5.742175 11.521770 0.110171 0.947828 0.69192108E+01 0.66481108E+02 1.674884 1.600757 -1.187265 2.315389 0.994829 3.727024 10.832177 0.459028 1.388755 -0.684407 -0.032829 0.003181 -0.013935 0.035806 -0.005304 0.002404 -0.001988 0.020724 0.014239 -0.014115 0.003493 0.010622 1.695896 2.082362 -0.056645 0.340459 1.360009 -0.026979 1.645318 -0.000009 44 H 4.111989 4.933494 15.815169 0.125065 0.964771 0.72100487E+01 0.70234020E+02 1.722889 1.651001 -1.260976 2.280025 0.993973 3.834089 11.347240 0.443516 1.417710 -0.678542 0.024666 -0.019488 0.004996 0.031830 0.002295 0.003621 0.003389 0.000792 -0.005314 -0.004837 -0.001431 0.006269 1.748382 1.800690 -0.394899 0.225794 1.858540 -0.221241 1.585917 0.000006 45 H 2.554039 5.133852 15.872568 0.114072 1.007208 0.77316634E+01 0.75982122E+02 1.720696 1.670598 -1.002445 2.398695 0.996064 3.695189 10.678622 0.460432 1.353637 -0.692393 -0.024914 -0.014976 0.007274 0.029964 0.005290 -0.002680 -0.001970 0.002251 -0.009695 -0.004261 -0.003746 0.008007 1.727757 1.982151 0.280855 -0.220653 1.621689 -0.131374 1.579431 0.000009 46 H 3.227583 8.015810 14.414649 0.096745 1.050812 0.76594943E+01 0.75423919E+02 1.779648 1.672030 -1.338478 2.231568 0.994998 3.912845 11.480900 0.454441 1.368736 -0.687479 -0.002176 0.010264 -0.050693 0.051767 -0.001245 0.004025 -0.001325 -0.005450 0.040467 -0.010317 -0.003982 0.014300 1.811308 1.480950 -0.013220 0.275894 1.596487 -0.118924 2.356488 -0.000001 47 H 4.641925 -5.447371 17.923603 0.125952 1.078861 0.76145701E+01 0.74039856E+02 1.757934 1.630233 -0.943639 2.438020 0.998222 3.458766 9.723379 0.481283 1.308836 -0.703021 0.015288 0.028656 0.036311 0.048717 -0.002556 0.016004 0.005642 -0.024828 0.007498 -0.024262 0.008694 0.015568 1.813267 1.529387 0.209510 0.265173 1.723379 0.450847 2.187034 0.000017 48 H 4.696594 6.577016 17.755235 0.136601 1.093199 0.80376442E+01 0.79199970E+02 1.771361 1.675014 -1.012514 2.407910 0.998075 3.472012 9.818738 0.474865 1.308999 -0.703152 0.027521 -0.024880 0.027546 0.046208 -0.002487 0.019399 -0.001421 -0.020020 -0.002729 -0.025139 0.009194 0.015944 1.796553 1.554246 -0.241992 0.302417 1.802849 -0.407089 2.032563 0.000020 49 H 3.056571 8.866591 8.479655 0.109091 0.948721 0.68942164E+01 0.66298727E+02 1.681644 1.601843 -1.248867 2.278953 0.995268 3.820216 11.172513 0.456351 1.395682 -0.682343 -0.005310 -0.031447 -0.016359 0.035843 0.008380 0.002184 0.001539 -0.015582 0.002252 -0.011972 0.000418 0.011554 1.709933 1.405062 0.048859 0.013435 2.177986 0.328623 1.546752 -0.000008 50 H 3.331996 -1.673985 8.326593 0.112411 0.963631 0.70570519E+01 0.68085460E+02 1.688142 1.613207 -1.190525 2.313909 0.995357 3.718974 10.802408 0.459078 1.382892 -0.685687 0.000049 0.032202 -0.018911 0.037345 0.001384 -0.000855 -0.003259 -0.021001 -0.001019 -0.010464 -0.001209 0.011673 1.707656 1.450973 0.025445 -0.022159 2.059375 -0.323067 1.612618 -0.000009 51 H 7.572986 9.943863 2.207925 0.105702 0.989794 0.70370668E+01 0.68184927E+02 1.748711 1.630755 -1.320599 2.248930 0.992826 3.892164 11.516519 0.446059 1.417153 -0.678102 0.011564 0.000624 0.035251 0.037105 0.005881 0.005552 0.001099 0.020756 0.034604 -0.017700 0.002595 0.015105 1.829723 1.548145 -0.046537 0.267507 1.441208 -0.033110 2.499815 0.000008 52 H 1.909491 2.699073 18.593251 0.115999 1.038490 0.76114073E+01 0.74149178E+02 1.715626 1.629711 -1.132400 2.343564 0.996383 3.594184 10.179740 0.480482 1.308542 -0.701659 -0.037398 -0.001720 -0.010023 0.038756 -0.002771 0.008446 -0.002191 0.024193 0.004777 -0.013332 -0.003270 0.016602 1.736358 2.173948 0.008377 0.186636 1.359352 0.020547 1.675773 0.000016 53 H 0.242355 10.107933 5.491112 0.097635 1.057594 0.77863079E+01 0.76990498E+02 1.787595 1.687457 -1.306741 2.248106 0.994122 3.912621 11.505197 0.451685 1.371403 -0.687123 0.005020 0.033441 0.036352 0.049648 0.012145 -0.004079 0.014566 0.005728 0.009962 -0.022117 0.005967 0.016150 1.814388 1.455267 -0.020039 -0.043728 2.052327 0.516082 1.935571 -0.000005 54 H 1.364358 8.153708 2.295936 0.127783 1.030568 0.71268562E+01 0.67960540E+02 1.691047 1.569284 -0.834779 2.499717 0.999568 3.282859 9.052206 0.495691 1.295796 -0.706854 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0.006774 0.019208 8.028822 7.729904 -1.663879 -1.864549 8.330949 -2.037346 8.025613 -0.000002 186 C 0.959675 1.154277 16.080350 -0.041865 27.917281 0.38586898E+03 0.88430527E+04 8.058777 6.619681 0.283117 2.079434 0.999507 28.202590 81.177493 0.627593 0.425859 -1.053730 -0.020903 0.062014 -0.017192 0.067663 -0.012187 -0.009496 -0.022941 -0.027611 0.038488 -0.032451 -0.000781 0.033232 8.720021 8.950889 -1.071404 -2.674770 7.759597 -1.722583 9.449578 0.000019 187 C 2.046012 0.535779 15.587489 -0.113190 29.260992 0.40469639E+03 0.93521128E+04 8.242566 6.710716 0.419694 2.125309 0.998791 28.370685 81.049133 0.635164 0.417292 -1.062895 0.024624 0.016108 -0.033966 0.044939 -0.007899 -0.024291 -0.034976 -0.024887 0.055975 -0.045786 -0.003930 0.049716 8.973856 8.414731 -2.306220 -1.586923 9.893983 -2.289975 8.612855 0.000014 188 C 3.629357 0.964076 13.666174 -0.161078 28.454975 0.40628698E+03 0.94446345E+04 8.224286 6.780491 -0.240838 1.938389 0.995960 28.523431 83.056947 0.620916 0.424347 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6.352895 -0.421797 12.046090 -0.000019 194 C 4.442905 1.907786 11.505316 -0.143477 31.386929 0.46093505E+03 0.11037916E+05 8.709310 7.240671 0.047902 1.992604 0.998665 29.833334 87.637241 0.599666 0.426530 -1.053837 -0.003300 -0.000441 -0.036320 0.036472 -0.001792 0.020490 0.000803 -0.000843 -0.022150 -0.023337 0.004165 0.019172 9.244425 9.472840 2.532052 -0.656287 6.643975 -1.399475 11.616460 -0.000016 195 C 3.210697 1.705967 7.960008 0.072154 33.093831 0.42074743E+03 0.97776230E+04 8.989906 6.890221 -0.049850 1.995212 0.999305 26.607098 75.203750 0.622900 0.423132 -1.063586 0.003199 0.006188 0.000125 0.006967 0.015896 0.001309 -0.001502 0.002400 0.032836 -0.021536 0.010462 0.011074 9.883572 9.538411 -0.641682 0.384898 4.923319 -0.738673 15.188986 -0.000014 196 C 2.008841 1.862767 7.266253 -0.126908 31.834526 0.46254182E+03 0.11099170E+05 8.858040 7.303454 -0.037900 1.964416 0.998861 29.931438 88.356927 0.590241 0.432451 -1.048968 0.008032 0.006155 -0.029761 0.031434 -0.004837 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0.998776 30.118335 88.772171 0.598093 0.427802 -1.051914 0.005917 -0.004667 0.043037 0.043691 0.004196 -0.020271 0.011015 0.005984 -0.022953 -0.026706 0.005121 0.021585 9.360662 10.521582 -0.028363 1.149039 5.063988 0.088562 12.496415 -0.000006 200 C 4.362498 1.614497 7.185513 -0.135353 31.836233 0.45513240E+03 0.10872859E+05 8.823397 7.208799 0.054903 1.991272 0.999414 29.912544 87.985521 0.598799 0.428173 -1.052015 -0.008026 0.005577 -0.035218 0.036549 0.000112 0.020210 0.003226 -0.001376 -0.037396 -0.025800 0.006846 0.018954 9.350134 9.968424 -0.336890 -0.636488 4.897690 -0.222165 13.184289 -0.000017 201 C 3.076721 1.771291 3.628343 -0.165045 28.596808 0.41389752E+03 0.96839853E+04 8.294129 6.871583 -0.307007 1.909805 0.996156 29.059002 85.399078 0.611917 0.427811 -1.049173 -0.010865 -0.071350 0.016604 0.074057 0.007977 0.012669 0.022264 -0.051222 -0.025797 -0.029714 -0.012874 0.042588 9.065397 6.481619 0.699247 0.710737 10.551526 1.366569 10.163044 0.000013 202 C 3.012199 -0.724474 3.813932 0.121259 23.682877 0.30517934E+03 0.66246259E+04 7.313293 5.942893 0.257429 2.105647 0.999681 25.780451 73.268040 0.650172 0.433982 -1.044150 -0.032948 -0.016295 -0.038004 0.052871 -0.010178 -0.007596 -0.014245 0.094386 0.007955 -0.053613 0.005808 0.047804 7.861901 4.503886 0.056173 1.592552 10.120406 -0.182500 8.961409 0.000005 203 C 2.137968 13.238156 1.940066 -0.067632 30.509931 0.44584557E+03 0.10547377E+05 8.443610 7.021186 0.314751 2.062770 0.999822 29.482519 85.004397 0.624422 0.414637 -1.065412 0.040505 -0.050368 0.056659 0.085952 -0.020708 0.051060 0.010495 -0.031040 0.036879 -0.065529 0.016038 0.049491 9.013145 6.025146 0.623471 2.735056 9.937717 1.526291 11.076573 0.000027 204 C 2.177968 0.066791 1.982158 -0.141484 30.014072 0.44519922E+03 0.10497563E+05 8.263732 6.951542 0.531575 2.136764 0.999798 29.443925 83.949165 0.638165 0.407042 -1.073478 0.014826 0.037518 0.050062 0.064294 0.004996 0.063979 0.002248 -0.042358 0.029862 -0.074655 0.015736 0.058918 8.777101 5.927164 -0.349934 2.931267 9.855116 -0.540683 10.549022 0.000030 205 N 5.274656 -2.225678 15.291313 -0.292190 36.000869 0.54986215E+03 0.13458025E+05 8.997697 7.516768 0.260966 2.085782 0.999635 28.918937 79.856749 0.649440 0.385336 -1.105285 0.093455 0.113060 0.005966 0.146806 -0.022611 -0.018752 0.053301 0.017193 0.180956 -0.066344 -0.023445 0.089789 9.823973 11.312799 2.989278 -1.938011 9.552645 1.430236 8.606475 0.000006 206 N 7.057264 -1.226794 14.486970 0.096541 26.626646 0.32101226E+03 0.68569827E+04 7.427947 5.729005 0.349006 2.217648 0.999250 22.260943 57.132569 0.747871 0.383414 -1.108409 0.035816 0.021886 -0.004358 0.042200 0.043968 -0.068366 0.030212 0.033987 0.013018 -0.095052 0.015175 0.079877 8.488156 9.732110 1.988712 -4.226767 6.529044 0.364588 9.203313 0.000001 207 N 7.427582 1.794519 3.120942 -0.301072 37.641690 0.58080101E+03 0.14410151E+05 9.326437 7.776807 0.074634 2.027673 0.998936 29.209752 81.192689 0.632206 0.390487 -1.101697 -0.018285 -0.120299 -0.063533 0.137268 0.004805 0.042752 -0.033272 0.006921 0.216659 -0.062401 -0.031737 0.094138 10.109037 6.463846 1.002223 1.948495 14.130071 0.677425 9.733194 0.000009 208 N 7.491946 -0.407968 3.172983 0.071471 27.455322 0.33091404E+03 0.71254757E+04 7.593027 5.820424 0.233854 2.169604 0.999149 22.711035 58.605390 0.740939 0.383906 -1.107572 -0.024654 -0.042081 0.000213 0.048771 -0.020291 0.058316 -0.019370 -0.151703 0.024772 -0.109502 0.023140 0.086362 8.595375 4.741256 -1.332204 1.844792 13.079290 -2.102964 7.965578 0.000007 209 N 5.787881 5.033643 3.841483 -0.291254 35.964879 0.54925183E+03 0.13438836E+05 8.989588 7.511206 0.258735 2.085109 0.999604 28.903647 79.791816 0.649885 0.385194 -1.105430 -0.094117 0.111481 -0.006093 0.146024 0.024623 -0.019227 -0.055456 0.017516 0.178772 -0.068517 -0.022928 0.091446 9.813955 11.299327 -2.982747 -1.936428 9.542449 -1.430346 8.600090 0.000006 210 N 4.005273 6.032532 4.645826 0.098538 26.478241 0.31898480E+03 0.68008912E+04 7.392728 5.705249 0.359761 2.222654 0.999251 22.185842 56.831774 0.750758 0.382658 -1.109283 -0.035033 0.022038 0.004399 0.041622 -0.044372 -0.068721 -0.030314 0.034665 0.010276 -0.095623 0.015225 0.080397 8.445470 9.685396 -1.978763 -4.201087 6.498373 -0.362129 9.152641 0.000001 211 N 3.634955 -5.464799 16.011854 -0.300354 37.598168 0.57999376E+03 0.14384560E+05 9.318686 7.770979 0.076584 2.028432 0.998928 29.187415 81.104600 0.632519 0.390445 -1.101770 0.018305 -0.119512 0.066134 0.137811 -0.004927 0.043361 0.032065 0.006835 0.222193 -0.062753 -0.032694 0.095447 10.100161 6.458891 -1.000084 1.946596 14.115962 -0.674223 9.725630 0.000009 212 N 3.570591 6.851415 15.959813 0.071644 27.484214 0.33135374E+03 0.71379447E+04 7.601014 5.826562 0.231974 2.168564 0.999191 22.726345 58.674202 0.740049 0.384206 -1.107258 0.027150 -0.042055 0.001242 0.050072 0.018855 0.058753 0.020252 -0.153220 0.028776 -0.110579 0.023906 0.086672 8.604202 4.745653 1.332927 1.847102 13.091622 2.103899 7.975332 0.000007 213 N 1.181231 9.485076 3.841483 -0.292190 36.000873 0.54986222E+03 0.13458028E+05 8.997698 7.516768 0.260966 2.085782 0.999635 28.918939 79.856757 0.649440 0.385336 -1.105285 -0.093455 -0.113060 -0.005966 0.146806 -0.022611 -0.018752 0.053301 0.017193 0.180956 -0.066344 -0.023445 0.089789 9.823974 11.312800 2.989279 -1.938012 9.552646 1.430236 8.606476 0.000006 214 N -0.601377 8.486192 4.645826 0.096541 26.626649 0.32101229E+03 0.68569835E+04 7.427947 5.729005 0.349006 2.217648 0.999250 22.260944 57.132573 0.747871 0.383414 -1.108409 -0.035816 -0.021886 0.004358 0.042200 0.043968 -0.068366 0.030212 0.033987 0.013018 -0.095052 0.015175 0.079877 8.488156 9.732111 1.988712 -4.226768 6.529044 0.364587 9.203313 0.000001 215 N -0.971695 5.464879 16.011854 -0.301072 37.641695 0.58080107E+03 0.14410153E+05 9.326438 7.776807 0.074634 2.027673 0.998936 29.209754 81.192697 0.632206 0.390487 -1.101697 0.018285 0.120299 0.063533 0.137268 0.004805 0.042752 -0.033272 0.006921 0.216658 -0.062401 -0.031737 0.094138 10.109038 6.463846 1.002223 1.948495 14.130072 0.677424 9.733194 0.000009 216 N -1.036059 7.667366 15.959813 0.071471 27.455332 0.33091416E+03 0.71254791E+04 7.593029 5.820425 0.233854 2.169604 0.999149 22.711041 58.605412 0.740938 0.383906 -1.107572 0.024654 0.042081 -0.000213 0.048771 -0.020291 0.058316 -0.019370 -0.151703 0.024772 -0.109502 0.023140 0.086362 8.595378 4.741257 -1.332205 1.844792 13.079296 -2.102966 7.965580 0.000007 217 N 0.668006 2.225755 15.291313 -0.291254 35.964881 0.54925188E+03 0.13438837E+05 8.989588 7.511207 0.258735 2.085109 0.999604 28.903648 79.791820 0.649885 0.385194 -1.105430 0.094117 -0.111481 0.006093 0.146024 0.024623 -0.019227 -0.055456 0.017516 0.178772 -0.068517 -0.022929 0.091446 9.813956 11.299328 -2.982747 -1.936428 9.542450 -1.430346 8.600090 0.000006 218 N 2.450614 1.226866 14.486970 0.098538 26.478244 0.31898483E+03 0.68008920E+04 7.392728 5.705249 0.359761 2.222654 0.999251 22.185843 56.831778 0.750758 0.382658 -1.109283 0.035033 -0.022038 -0.004399 0.041622 -0.044372 -0.068721 -0.030314 0.034665 0.010276 -0.095623 0.015225 0.080397 8.445470 9.685397 -1.978763 -4.201087 6.498373 -0.362129 9.152642 0.000001 219 N 2.820932 12.724197 3.120942 -0.300354 37.598175 0.57999385E+03 0.14384563E+05 9.318687 7.770980 0.076583 2.028432 0.998928 29.187418 81.104613 0.632519 0.390445 -1.101770 -0.018305 0.119512 -0.066134 0.137811 -0.004927 0.043361 0.032065 0.006835 0.222193 -0.062753 -0.032694 0.095447 10.100162 6.458892 -1.000083 1.946597 14.115963 -0.674222 9.725631 0.000009 220 N 2.885296 0.407983 3.172983 0.071644 27.484227 0.33135389E+03 0.71379487E+04 7.601017 5.826564 0.231974 2.168564 0.999191 22.726352 58.674224 0.740049 0.384206 -1.107258 -0.027150 0.042055 -0.001242 0.050072 0.018855 0.058753 0.020252 -0.153220 0.028776 -0.110579 0.023906 0.086672 8.604205 4.745654 1.332928 1.847102 13.091628 2.103900 7.975334 0.000007 221 O 3.429089 -4.560291 13.105965 -0.565603 35.455185 0.55960663E+03 0.13531552E+05 8.438433 7.266365 0.695026 2.284879 0.995762 27.219746 70.788279 0.715910 0.353820 -1.147912 -0.006699 0.023829 -0.004977 0.025248 0.001162 0.010200 -0.054060 0.018643 -0.051106 -0.064464 0.017545 0.046919 9.022218 6.443025 -1.307944 0.965301 10.939983 -3.590796 9.683646 -0.000012 222 O 3.042672 -2.410072 13.019102 -0.570384 34.327975 0.57550508E+03 0.14013717E+05 8.215442 7.365758 0.719367 2.281526 0.996771 27.580486 71.976693 0.711516 0.353522 -1.148159 -0.000308 -0.025798 -0.006766 0.026672 -0.000991 -0.010665 0.041947 0.004245 -0.084480 -0.055608 0.015383 0.040225 8.588138 6.166712 -1.016710 -0.010458 11.344941 1.998524 8.252759 -0.000013 223 O 2.717822 -2.530566 17.286864 -0.556200 32.330483 0.49615323E+03 0.11670325E+05 7.955295 6.832742 0.749256 2.292667 0.998058 27.216032 70.371288 0.737961 0.352862 -1.145866 -0.022033 -0.009470 -0.019105 0.030661 -0.001434 -0.007649 -0.021227 0.028636 -0.218195 -0.077740 0.026583 0.051157 8.577160 12.548668 1.077971 -0.952091 5.943836 0.147621 7.238976 0.000031 224 O 1.158666 -3.104058 15.869506 -0.582650 35.985001 0.59884417E+03 0.14728927E+05 8.525618 7.515009 0.684829 2.264384 0.996650 27.940864 73.303887 0.704162 0.353652 -1.147956 0.018010 0.013707 0.018971 0.029532 -0.010095 0.015371 0.027492 -0.046463 0.135148 -0.052721 -0.006367 0.059088 9.238221 8.139411 0.366754 0.362818 6.588565 1.805334 12.986688 0.000005 225 O 7.633448 2.699041 6.026831 -0.566330 35.530808 0.56118349E+03 0.13580291E+05 8.452927 7.278791 0.685734 2.281691 0.995777 27.247384 70.905941 0.714919 0.354034 -1.147649 0.006068 0.022947 0.004404 0.024141 -0.001536 0.010842 0.053672 0.017907 -0.047806 -0.063702 0.016758 0.046944 9.037599 6.453528 1.310208 0.966690 10.958064 3.595908 9.701204 -0.000012 226 O 8.019865 4.849261 6.113694 -0.570759 34.329733 0.57557104E+03 0.14015768E+05 8.216123 7.366558 0.716831 2.281161 0.996671 27.578120 71.972380 0.711421 0.353559 -1.148126 -0.000394 -0.025932 0.005966 0.026613 0.002061 -0.010732 -0.041457 0.003590 -0.083891 -0.054864 0.014383 0.040481 8.588819 6.166723 1.017148 -0.010716 11.346332 -1.997688 8.253402 -0.000013 227 O 8.344715 4.728745 1.845932 -0.559268 32.453521 0.49850679E+03 0.11740471E+05 7.978340 6.851495 0.744704 2.290972 0.998123 27.259590 70.546117 0.736480 0.353127 -1.145563 0.019270 -0.008513 0.018809 0.028242 0.002333 -0.007330 0.020006 0.027821 -0.215349 -0.076337 0.026044 0.050293 8.603022 12.584225 -1.080288 -0.958741 5.960944 -0.148034 7.263896 0.000031 228 O 0.690571 4.155260 3.263290 -0.583621 35.975850 0.59863019E+03 0.14721318E+05 8.521494 7.511244 0.687370 2.265324 0.996713 27.943491 73.288182 0.704728 0.353424 -1.148222 -0.017433 0.013880 -0.017997 0.028644 0.009825 0.015513 -0.026555 -0.046506 0.134785 -0.052479 -0.005877 0.058356 9.233868 8.135341 -0.367160 0.364382 6.586000 -1.804512 12.980262 0.000006 229 O 3.026798 11.819689 6.026831 -0.565603 35.455188 0.55960668E+03 0.13531554E+05 8.438434 7.266365 0.695026 2.284879 0.995762 27.219747 70.788284 0.715910 0.353820 -1.147912 0.006699 -0.023829 0.004977 0.025248 0.001162 0.010200 -0.054060 0.018643 -0.051106 -0.064464 0.017545 0.046919 9.022218 6.443026 -1.307945 0.965301 10.939983 -3.590796 9.683646 -0.000012 230 O 3.413215 9.669470 6.113694 -0.570384 34.327972 0.57550501E+03 0.14013715E+05 8.215442 7.365758 0.719367 2.281526 0.996771 27.580484 71.976687 0.711516 0.353523 -1.148159 0.000308 0.025798 0.006766 0.026672 -0.000991 -0.010665 0.041947 0.004244 -0.084480 -0.055608 0.015383 0.040225 8.588137 6.166712 -1.016710 -0.010458 11.344941 1.998523 8.252759 -0.000013 231 O 3.738065 9.789964 1.845932 -0.556200 32.330487 0.49615331E+03 0.11670327E+05 7.955296 6.832743 0.749255 2.292667 0.998058 27.216034 70.371295 0.737961 0.352862 -1.145866 0.022033 0.009470 0.019105 0.030661 -0.001434 -0.007649 -0.021227 0.028636 -0.218195 -0.077740 0.026583 0.051157 8.577161 12.548669 1.077971 -0.952091 5.943837 0.147621 7.238977 0.000031 232 O 5.297221 10.363456 3.263290 -0.582650 35.985001 0.59884415E+03 0.14728926E+05 8.525618 7.515009 0.684829 2.264383 0.996650 27.940863 73.303885 0.704162 0.353652 -1.147956 -0.018010 -0.013707 -0.018971 0.029532 -0.010095 0.015372 0.027492 -0.046463 0.135148 -0.052721 -0.006367 0.059088 9.238221 8.139411 0.366754 0.362818 6.588565 1.805334 12.986687 0.000006 233 O -1.177561 4.560357 13.105965 -0.566330 35.530806 0.56118345E+03 0.13580290E+05 8.452927 7.278791 0.685734 2.281691 0.995777 27.247383 70.905938 0.714919 0.354034 -1.147649 -0.006068 -0.022947 -0.004404 0.024141 -0.001536 0.010842 0.053672 0.017907 -0.047806 -0.063702 0.016758 0.046944 9.037598 6.453528 1.310208 0.966690 10.958063 3.595908 9.701204 -0.000012 234 O -1.563978 2.410137 13.019102 -0.570759 34.329732 0.57557102E+03 0.14015767E+05 8.216123 7.366558 0.716831 2.281161 0.996671 27.578120 71.972378 0.711421 0.353559 -1.148126 0.000394 0.025932 -0.005966 0.026613 0.002061 -0.010732 -0.041457 0.003590 -0.083891 -0.054864 0.014383 0.040481 8.588819 6.166723 1.017148 -0.010717 11.346332 -1.997688 8.253401 -0.000013 235 O -1.888828 2.530653 17.286864 -0.559268 32.453526 0.49850687E+03 0.11740473E+05 7.978340 6.851496 0.744704 2.290972 0.998123 27.259592 70.546124 0.736480 0.353127 -1.145563 -0.019270 0.008513 -0.018809 0.028242 0.002333 -0.007330 0.020006 0.027821 -0.215349 -0.076337 0.026044 0.050293 8.603023 12.584226 -1.080288 -0.958741 5.960944 -0.148034 7.263897 0.000031 236 O 5.765316 3.104138 15.869506 -0.583621 35.975845 0.59863010E+03 0.14721315E+05 8.521494 7.511244 0.687370 2.265324 0.996713 27.943488 73.288175 0.704728 0.353424 -1.148222 0.017433 -0.013880 0.017997 0.028644 0.009825 0.015513 -0.026555 -0.046506 0.134784 -0.052479 -0.005877 0.058356 9.233867 8.135341 -0.367160 0.364382 6.586000 -1.804512 12.980261 0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000299 The total net atomic charge of the unit cell is -0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 124 The rms potential error without charges in kcal/mol is= 1.11337 The rms potential error with partial charges in kcal/mol is= 0.43846 The RRMSE value at monopole order= 0.39381 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.41103 The RRMSE value at monopole order with cloud penetration is= 0.36917 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.31326 The RRMSE value at dipole order= 0.28136 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29077 The RRMSE value at dipole order with cloud penetration= 0.26116 ****************************************************** 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.