128 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.680000 0.000000 0.000000 }, { 0.000000 10.029000 0.000000 }, { -1.699508 0.000000 25.729933 }] Cd 4.348440 2.588986 19.593859 0.718589 Cd 0.782298 7.603486 19.001041 0.718589 Cd 1.632052 7.440014 6.136074 0.718589 Cd 5.198194 2.425514 6.728892 0.718589 H 3.925657 5.165938 17.725351 0.089941 H 3.013500 5.934159 15.780168 0.130316 H 1.423321 2.309679 15.193525 0.133382 H 2.376616 1.637736 17.167011 0.098289 H -0.237104 5.882008 9.949765 0.130708 H 6.337154 5.040575 8.133232 0.095247 H 6.223581 1.486298 9.689893 0.098206 H -0.344513 2.215406 11.575897 0.140593 H 1.205081 0.151438 20.869549 0.089941 H 2.117238 0.919659 22.814732 0.130316 H 3.707417 7.324179 23.401374 0.133382 H 2.754122 6.652236 21.427888 0.098289 H 7.067350 0.867508 2.915201 0.130708 H 0.493092 0.026075 4.731735 0.095247 H 0.606665 6.500798 3.175074 0.098206 H 7.174759 7.229906 1.289070 0.140593 H 2.054835 4.863062 8.004582 0.089941 H 2.966992 4.094841 9.949765 0.130316 H 4.557171 7.719321 10.536408 0.133382 H 3.603876 8.391264 8.562922 0.098289 H 6.217596 4.146991 15.780168 0.130708 H -0.356662 4.988425 17.596701 0.095247 H -0.243089 8.542702 16.040040 0.098206 H 6.325005 7.813594 14.154036 0.140592 H 4.775411 9.877562 4.860384 0.089941 H 3.863254 9.109341 2.915201 0.130316 H 2.273075 2.704821 2.328559 0.133382 H 3.226370 3.376764 4.302045 0.098289 H -1.086858 9.161491 22.814732 0.130708 H 5.487400 -0.026075 20.998198 0.095247 H 5.373827 3.528202 22.554859 0.098206 H -1.194267 2.799094 24.440863 0.140593 C 3.425595 4.580244 17.203548 0.099251 C 2.882960 5.049601 16.035666 -0.157669 C 2.139262 4.195131 15.237524 0.056470 C 1.939810 2.904398 15.687540 -0.155445 C 2.515799 2.508253 16.873690 0.103597 C 1.602528 4.684546 13.991938 0.301500 C 0.580702 4.656465 12.114167 0.290099 C -0.148911 4.121919 10.963267 0.051979 C -0.467496 4.981404 9.914772 -0.161637 C 6.551330 4.465914 8.832314 0.093985 C 6.482668 2.377876 9.743926 0.105667 C -0.529196 2.806114 10.883762 -0.156161 C -0.475567 0.724094 18.385324 0.306331 C 1.606451 4.489983 20.118235 0.301068 C 1.705143 9.594744 21.391352 0.099251 C 2.247778 0.035101 22.559233 -0.157669 C 2.991476 9.209631 23.357376 0.056470 C 3.190928 7.918898 22.907359 -0.155445 C 2.614939 7.522753 21.721209 0.103597 C 3.528210 9.699046 24.602962 0.301500 C 6.249544 9.670965 0.750799 0.290099 C 6.979157 9.136419 1.901699 0.051979 C 7.297742 -0.033096 2.950194 -0.161637 C 0.278916 9.480414 4.032652 0.093985 C 0.347578 7.392376 3.121041 0.105667 C 7.359442 7.820614 1.981205 -0.156161 C 5.606305 5.738594 20.209576 0.306331 C 3.524287 9.504483 18.476665 0.301068 C 2.554897 5.448756 8.526385 0.099251 C 3.097532 4.979398 9.694267 -0.157669 C 3.841230 5.833869 10.492409 0.056470 C 4.040682 7.124602 10.042393 -0.155445 C 3.464693 7.520747 8.856243 0.103597 C 4.377964 5.344454 11.737995 0.301500 C 5.399790 5.372535 13.615766 0.290099 C 6.129403 5.907081 14.766666 0.051979 C 6.447988 5.047596 15.815161 -0.161637 C -0.570838 5.563086 16.897619 0.093985 C -0.502176 7.651124 15.986007 0.105667 C 6.509688 7.222886 14.846171 -0.156161 C 6.456059 9.304906 7.344609 0.306331 C 4.374041 5.539017 5.611698 0.301068 C 4.275349 0.434256 4.338581 0.099251 C 3.732714 -0.035102 3.170700 -0.157669 C 2.989016 0.819369 2.372557 0.056470 C 2.789564 2.110102 2.822574 -0.155445 C 3.365553 2.506247 4.008724 0.103597 C 2.452282 0.329954 1.126971 0.301500 C -0.269052 0.358035 24.979134 0.290099 C -0.998665 0.892581 23.828234 0.051979 C -1.317250 0.033096 22.779739 -0.161637 C 5.701576 0.548586 21.697281 0.093985 C 5.632914 2.636624 22.608892 0.105667 C -1.378950 2.208386 23.748728 -0.156161 C 0.374187 4.290406 5.520357 0.306331 C 2.456205 0.524517 7.253268 0.301068 S -1.045531 2.219919 18.061384 -0.360054 S 2.052302 3.158533 20.984047 -0.359071 S 6.176269 7.234419 20.533516 -0.360054 S 3.078436 8.173033 17.610853 -0.359071 S 7.026023 7.809081 7.668549 -0.360054 S 3.928190 6.870467 4.745886 -0.359071 S -0.195777 2.794581 5.196417 -0.360054 S 2.902056 1.855967 8.119080 -0.359071 N 3.273120 3.330631 17.628349 -0.203151 N 1.680252 5.885017 13.512846 -0.248088 N 1.019360 5.857939 12.274979 -0.244122 N 6.197474 3.186213 8.724763 -0.199353 N -0.056481 9.719104 18.621524 -0.465082 N 1.331526 5.435718 19.513324 -0.462354 N 1.857618 8.345131 20.966551 -0.203151 N 3.450486 0.870517 25.082053 -0.248088 N 5.810886 0.843439 0.589987 -0.244122 N 0.632772 8.200713 4.140204 -0.199353 N 5.187219 4.704604 19.973375 -0.465082 N 3.799212 0.421218 19.081576 -0.462354 N 2.707372 6.698369 8.101584 -0.203151 N 4.300240 4.143983 12.217087 -0.248088 N 4.961132 4.171061 13.454954 -0.244122 N -0.216982 6.842787 17.005170 -0.199353 N 6.036973 0.309896 7.108409 -0.465082 N 4.648966 4.593282 6.216609 -0.462354 N 4.122874 1.683869 4.763382 -0.203151 N 2.530006 9.158483 0.647880 -0.248088 N 0.169606 9.185561 25.139946 -0.244122 N 5.347720 1.828287 21.589729 -0.199353 N 0.793273 5.324396 5.756558 -0.465082 N 2.181280 9.607782 6.648357 -0.462354 O 0.909835 3.843113 13.165749 -0.173032 O 4.220903 8.857613 25.429150 -0.173032 O 5.070657 6.185887 12.564184 -0.173032 O 1.759589 1.171387 0.300783 -0.173032 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 4.348440 2.588986 19.593859 0.718589 200.988178 0.48986686E+04 0.19302787E+06 27.497204 23.131725 1.138701 2.004163 0.998353 85.894257 239.007079 0.379485 0.409609 -1.168109 0.012182 -0.000680 -0.007245 0.014189 0.066045 -0.052255 0.028139 -0.131396 -0.302370 -0.137662 -0.006045 0.143707 31.915813 29.881494 -1.979493 5.375977 36.227534 -4.553112 29.638411 -0.000002 2 Cd 0.782298 7.603486 19.001041 0.718589 200.988133 0.48986681E+04 0.19302785E+06 27.497201 23.131725 1.138701 2.004163 0.998353 85.894256 239.007081 0.379485 0.409609 -1.168109 -0.012182 -0.000680 0.007245 0.014189 -0.066045 -0.052255 -0.028139 -0.131396 -0.302370 -0.137662 -0.006045 0.143707 31.915807 29.881492 1.979491 5.375974 36.227526 4.553104 29.638403 -0.000002 3 Cd 1.632052 7.440014 6.136074 0.718589 200.988178 0.48986686E+04 0.19302787E+06 27.497204 23.131725 1.138701 2.004163 0.998353 85.894258 239.007084 0.379485 0.409609 -1.168109 -0.012182 0.000680 0.007245 0.014189 0.066044 -0.052255 0.028139 -0.131396 -0.302370 -0.137662 -0.006045 0.143707 31.915813 29.881494 -1.979493 5.375977 36.227534 -4.553112 29.638411 -0.000001 4 Cd 5.198194 2.425514 6.728892 0.718589 200.988141 0.48986684E+04 0.19302786E+06 27.497201 23.131725 1.138701 2.004163 0.998353 85.894256 239.007077 0.379485 0.409609 -1.168109 0.012182 0.000680 -0.007245 0.014189 -0.066045 -0.052255 -0.028139 -0.131396 -0.302370 -0.137662 -0.006045 0.143707 31.915807 29.881492 1.979490 5.375974 36.227526 4.553103 29.638404 -0.000001 5 H 3.925657 5.165938 17.725351 0.089941 1.039912 0.74913668E+01 0.73656687E+02 1.797672 1.674750 -1.325268 2.239139 0.993365 3.983326 11.833757 0.443695 1.404010 -0.680370 0.021743 0.029740 0.025149 0.044606 0.007522 0.007999 -0.000173 -0.010184 -0.003813 -0.013018 0.001965 0.011052 1.868521 1.862042 0.348377 0.384155 1.796196 0.365050 1.947325 -0.000000 6 H 3.013500 5.934159 15.780168 0.130316 0.994802 0.76434937E+01 0.75472934E+02 1.752342 1.702260 -1.304830 2.278168 0.992891 3.739312 11.104524 0.436331 1.421645 -0.678772 0.002890 0.036222 -0.006633 0.036937 0.005083 0.001131 0.001256 -0.015804 -0.006714 -0.008366 -0.002329 0.010695 1.758377 1.570467 0.122698 0.008252 2.071252 -0.132724 1.633411 0.000000 7 H 1.423321 2.309679 15.193525 0.133382 1.072541 0.80213653E+01 0.78264641E+02 1.699018 1.637706 -0.867598 2.483255 0.999208 3.242329 8.849812 0.500650 1.253876 -0.717430 -0.020703 -0.027968 -0.019955 0.040112 0.009707 0.009551 0.003849 -0.020175 -0.009144 -0.016942 -0.001209 0.018151 1.691910 1.634781 0.268989 0.262167 1.751269 0.163643 1.689679 0.000001 8 H 2.376616 1.637736 17.167011 0.098289 1.097233 0.76662256E+01 0.75422219E+02 1.840087 1.677962 -1.187732 2.317388 0.994709 3.757562 10.980045 0.452038 1.377253 -0.687183 -0.010626 -0.044226 0.012601 0.047198 0.010851 0.005879 -0.001463 -0.016030 -0.001337 -0.015582 0.001731 0.013851 1.934158 1.497381 0.123289 -0.007019 2.599100 -0.553666 1.705993 -0.000000 9 H -0.237104 5.882008 9.949765 0.130708 1.109913 0.87924053E+01 0.89736614E+02 1.867920 1.812389 -1.405339 2.225390 0.992286 3.863975 11.592466 0.428369 1.400961 -0.682585 0.009711 0.034757 0.000079 0.036088 0.004694 0.000191 -0.001507 -0.011650 0.004989 -0.008359 0.001363 0.006997 1.871446 1.718155 0.211113 0.048293 2.224798 -0.040899 1.671386 0.000000 10 H 6.337154 5.040575 8.133232 0.095247 0.978587 0.69680518E+01 0.67471370E+02 1.745658 1.630117 -1.311975 2.249546 0.993606 3.953765 11.763851 0.442324 1.430071 -0.675350 -0.006935 0.029171 -0.033267 0.044785 0.003741 0.003552 -0.006016 -0.011829 0.005445 -0.010316 0.000636 0.009679 1.808250 1.552492 -0.134117 0.249954 1.736109 -0.435485 2.136148 -0.000000 11 H 6.223581 1.486298 9.689893 0.098206 1.212670 0.86467859E+01 0.86352113E+02 1.871156 1.713895 -0.956196 2.424832 0.998065 3.503545 9.817540 0.481441 1.273928 -0.711390 -0.010098 -0.048017 0.001796 0.049100 0.004118 0.004944 -0.010645 -0.032973 0.001617 -0.019491 -0.002163 0.021655 1.948673 1.568308 0.382155 0.089769 2.701891 0.254005 1.575818 0.000001 12 H -0.344513 2.215406 11.575897 0.140593 0.986246 0.71427092E+01 0.67295484E+02 1.569283 1.516360 -0.781546 2.529709 0.999788 3.052540 8.028877 0.538530 1.207183 -0.728614 0.005237 -0.027283 0.028785 0.040005 0.002667 0.005694 -0.010716 -0.023070 -0.000611 -0.015710 -0.002262 0.017972 1.558095 1.327594 -0.050562 0.144913 1.605715 -0.264345 1.740975 0.000002 13 H 1.205081 0.151438 20.869549 0.089941 1.039912 0.74913671E+01 0.73656690E+02 1.797673 1.674750 -1.325269 2.239139 0.993365 3.983326 11.833757 0.443695 1.404010 -0.680370 -0.021743 0.029740 -0.025149 0.044606 -0.007522 0.007999 0.000173 -0.010184 -0.003813 -0.013018 0.001965 0.011052 1.868521 1.862042 -0.348377 0.384155 1.796196 -0.365050 1.947325 -0.000000 14 H 2.117238 0.919659 22.814732 0.130316 0.994802 0.76434942E+01 0.75472940E+02 1.752342 1.702260 -1.304830 2.278168 0.992891 3.739312 11.104524 0.436331 1.421645 -0.678772 -0.002890 0.036222 0.006633 0.036937 -0.005083 0.001131 -0.001256 -0.015804 -0.006714 -0.008366 -0.002329 0.010695 1.758377 1.570467 -0.122698 0.008252 2.071251 0.132724 1.633412 0.000000 15 H 3.707417 7.324179 23.401374 0.133382 1.072542 0.80213706E+01 0.78264706E+02 1.699019 1.637706 -0.867598 2.483254 0.999208 3.242330 8.849816 0.500650 1.253876 -0.717430 0.020703 -0.027968 0.019955 0.040112 -0.009707 0.009551 -0.003849 -0.020175 -0.009144 -0.016942 -0.001209 0.018151 1.691910 1.634782 -0.268989 0.262167 1.751270 -0.163643 1.689680 0.000001 16 H 2.754122 6.652236 21.427888 0.098289 1.097233 0.76662266E+01 0.75422229E+02 1.840087 1.677962 -1.187732 2.317388 0.994709 3.757562 10.980044 0.452038 1.377253 -0.687183 0.010626 -0.044226 -0.012601 0.047198 -0.010851 0.005879 0.001463 -0.016030 -0.001337 -0.015582 0.001731 0.013851 1.934158 1.497381 -0.123289 -0.007019 2.599100 0.553667 1.705993 -0.000000 17 H 7.067350 0.867508 2.915201 0.130708 1.109913 0.87924112E+01 0.89736683E+02 1.867920 1.812389 -1.405339 2.225390 0.992286 3.863976 11.592467 0.428369 1.400961 -0.682585 -0.009711 0.034757 -0.000079 0.036088 -0.004694 0.000191 0.001507 -0.011650 0.004989 -0.008359 0.001363 0.006997 1.871446 1.718155 -0.211113 0.048293 2.224798 0.040899 1.671386 0.000000 18 H 0.493092 0.026075 4.731735 0.095247 0.978587 0.69680562E+01 0.67471422E+02 1.745659 1.630118 -1.311975 2.249546 0.993606 3.953765 11.763851 0.442324 1.430071 -0.675350 0.006935 0.029171 0.033267 0.044785 -0.003741 0.003552 0.006016 -0.011829 0.005445 -0.010316 0.000636 0.009679 1.808250 1.552492 0.134116 0.249954 1.736109 0.435485 2.136149 -0.000000 19 H 0.606665 6.500798 3.175074 0.098206 1.212670 0.86467871E+01 0.86352130E+02 1.871156 1.713895 -0.956196 2.424832 0.998065 3.503545 9.817541 0.481441 1.273928 -0.711390 0.010098 -0.048017 -0.001796 0.049100 -0.004118 0.004944 0.010645 -0.032973 0.001617 -0.019491 -0.002163 0.021655 1.948673 1.568308 -0.382155 0.089769 2.701892 -0.254005 1.575819 0.000001 20 H 7.174759 7.229906 1.289070 0.140593 0.986246 0.71427092E+01 0.67295483E+02 1.569282 1.516360 -0.781546 2.529709 0.999788 3.052540 8.028877 0.538530 1.207183 -0.728614 -0.005237 -0.027283 -0.028785 0.040005 -0.002667 0.005694 0.010716 -0.023070 -0.000611 -0.015710 -0.002262 0.017972 1.558095 1.327594 0.050562 0.144913 1.605715 0.264344 1.740975 0.000002 21 H 2.054835 4.863062 8.004582 0.089941 1.039912 0.74913667E+01 0.73656685E+02 1.797672 1.674750 -1.325269 2.239139 0.993365 3.983326 11.833757 0.443695 1.404010 -0.680370 -0.021743 -0.029740 -0.025149 0.044606 0.007522 0.007999 -0.000173 -0.010184 -0.003813 -0.013018 0.001965 0.011052 1.868521 1.862042 0.348376 0.384155 1.796196 0.365050 1.947325 -0.000000 22 H 2.966992 4.094841 9.949765 0.130316 0.994801 0.76434872E+01 0.75472856E+02 1.752342 1.702259 -1.304830 2.278168 0.992891 3.739312 11.104524 0.436331 1.421645 -0.678772 -0.002890 -0.036222 0.006633 0.036937 0.005083 0.001131 0.001256 -0.015804 -0.006714 -0.008366 -0.002329 0.010695 1.758376 1.570466 0.122698 0.008252 2.071251 -0.132724 1.633411 0.000000 23 H 4.557171 7.719321 10.536408 0.133382 1.072542 0.80213705E+01 0.78264703E+02 1.699018 1.637706 -0.867598 2.483254 0.999208 3.242330 8.849815 0.500650 1.253876 -0.717430 0.020703 0.027968 0.019955 0.040112 0.009707 0.009551 0.003849 -0.020175 -0.009144 -0.016942 -0.001209 0.018151 1.691910 1.634782 0.268989 0.262167 1.751270 0.163643 1.689680 0.000001 24 H 3.603876 8.391264 8.562922 0.098289 1.097233 0.76662272E+01 0.75422234E+02 1.840086 1.677962 -1.187732 2.317388 0.994709 3.757562 10.980043 0.452038 1.377253 -0.687183 0.010626 0.044226 -0.012601 0.047198 0.010851 0.005879 -0.001463 -0.016030 -0.001337 -0.015582 0.001731 0.013851 1.934158 1.497381 0.123289 -0.007019 2.599100 -0.553666 1.705993 -0.000000 25 H 6.217596 4.146991 15.780168 0.130708 1.109913 0.87924129E+01 0.89736708E+02 1.867921 1.812389 -1.405339 2.225390 0.992286 3.863975 11.592466 0.428369 1.400961 -0.682585 -0.009711 -0.034757 -0.000079 0.036088 0.004694 0.000191 -0.001507 -0.011650 0.004989 -0.008359 0.001363 0.006997 1.871447 1.718155 0.211113 0.048293 2.224799 -0.040900 1.671386 -0.000000 26 H -0.356662 4.988425 17.596701 0.095247 0.978586 0.69680465E+01 0.67471310E+02 1.745658 1.630117 -1.311974 2.249546 0.993606 3.953764 11.763850 0.442324 1.430071 -0.675349 0.006935 -0.029171 0.033267 0.044785 0.003741 0.003552 -0.006016 -0.011829 0.005445 -0.010316 0.000636 0.009679 1.808250 1.552492 -0.134117 0.249954 1.736109 -0.435485 2.136148 -0.000000 27 H -0.243089 8.542702 16.040040 0.098206 1.212670 0.86467829E+01 0.86352079E+02 1.871156 1.713895 -0.956196 2.424832 0.998065 3.503544 9.817538 0.481441 1.273928 -0.711389 0.010098 0.048017 -0.001796 0.049100 0.004118 0.004944 -0.010645 -0.032973 0.001617 -0.019491 -0.002163 0.021655 1.948673 1.568308 0.382155 0.089769 2.701892 0.254005 1.575818 0.000001 28 H 6.325005 7.813594 14.154036 0.140592 0.986246 0.71427093E+01 0.67295485E+02 1.569283 1.516361 -0.781546 2.529709 0.999788 3.052540 8.028877 0.538530 1.207183 -0.728614 -0.005237 0.027283 -0.028785 0.040005 0.002667 0.005694 -0.010716 -0.023070 -0.000611 -0.015710 -0.002262 0.017972 1.558095 1.327594 -0.050562 0.144913 1.605716 -0.264345 1.740975 0.000002 29 H 4.775411 9.877562 4.860384 0.089941 1.039912 0.74913669E+01 0.73656688E+02 1.797672 1.674750 -1.325269 2.239139 0.993365 3.983326 11.833757 0.443695 1.404010 -0.680370 0.021743 -0.029740 0.025149 0.044606 -0.007522 0.007999 0.000173 -0.010184 -0.003813 -0.013018 0.001965 0.011052 1.868521 1.862042 -0.348377 0.384155 1.796196 -0.365050 1.947325 -0.000000 30 H 3.863254 9.109341 2.915201 0.130316 0.994802 0.76434885E+01 0.75472870E+02 1.752342 1.702259 -1.304830 2.278168 0.992891 3.739312 11.104523 0.436331 1.421644 -0.678772 0.002890 -0.036222 -0.006633 0.036937 -0.005083 0.001131 -0.001256 -0.015804 -0.006714 -0.008366 -0.002329 0.010695 1.758376 1.570466 -0.122698 0.008252 2.071250 0.132724 1.633412 0.000000 31 H 2.273075 2.704821 2.328559 0.133382 1.072542 0.80213706E+01 0.78264706E+02 1.699019 1.637706 -0.867598 2.483254 0.999208 3.242330 8.849816 0.500650 1.253876 -0.717430 -0.020703 0.027968 -0.019955 0.040112 -0.009707 0.009551 -0.003849 -0.020175 -0.009144 -0.016942 -0.001209 0.018151 1.691910 1.634782 -0.268989 0.262167 1.751270 -0.163643 1.689680 0.000001 32 H 3.226370 3.376764 4.302045 0.098289 1.097233 0.76662251E+01 0.75422214E+02 1.840087 1.677962 -1.187732 2.317388 0.994709 3.757562 10.980046 0.452038 1.377253 -0.687183 -0.010626 0.044226 0.012601 0.047198 -0.010851 0.005879 0.001463 -0.016030 -0.001337 -0.015582 0.001731 0.013851 1.934158 1.497381 -0.123289 -0.007019 2.599101 0.553667 1.705993 -0.000000 33 H -1.086858 9.161491 22.814732 0.130708 1.109913 0.87924122E+01 0.89736702E+02 1.867921 1.812389 -1.405339 2.225390 0.992286 3.863975 11.592467 0.428369 1.400962 -0.682585 0.009711 -0.034757 0.000079 0.036088 -0.004694 0.000191 0.001507 -0.011650 0.004989 -0.008359 0.001363 0.006997 1.871447 1.718156 -0.211113 0.048293 2.224799 0.040900 1.671386 0.000000 34 H 5.487400 -0.026075 20.998198 0.095247 0.978587 0.69680564E+01 0.67471425E+02 1.745659 1.630118 -1.311975 2.249546 0.993606 3.953765 11.763852 0.442324 1.430071 -0.675349 -0.006935 -0.029171 -0.033267 0.044785 -0.003741 0.003552 0.006016 -0.011829 0.005445 -0.010316 0.000636 0.009679 1.808250 1.552493 0.134116 0.249954 1.736109 0.435485 2.136149 -0.000000 35 H 5.373827 3.528202 22.554859 0.098206 1.212669 0.86467815E+01 0.86352062E+02 1.871156 1.713894 -0.956195 2.424832 0.998065 3.503544 9.817538 0.481441 1.273928 -0.711389 -0.010098 0.048017 0.001796 0.049100 -0.004118 0.004944 0.010645 -0.032973 0.001617 -0.019491 -0.002163 0.021655 1.948672 1.568308 -0.382155 0.089769 2.701891 -0.254005 1.575818 0.000001 36 H -1.194267 2.799094 24.440863 0.140593 0.986246 0.71427111E+01 0.67295502E+02 1.569282 1.516360 -0.781546 2.529709 0.999788 3.052541 8.028878 0.538531 1.207182 -0.728615 0.005237 0.027283 0.028785 0.040005 -0.002667 0.005694 0.010716 -0.023070 -0.000611 -0.015710 -0.002262 0.017972 1.558095 1.327594 0.050562 0.144913 1.605715 0.264344 1.740975 0.000002 37 C 3.425595 4.580244 17.203548 0.099251 26.309081 0.34853316E+03 0.78515092E+04 8.050777 6.484074 -0.172178 1.968064 0.998142 26.818504 78.632046 0.601055 0.452359 -1.029389 -0.025061 -0.040923 0.005478 0.048299 -0.011036 -0.026981 0.020583 0.038117 -0.042448 -0.036736 -0.009465 0.046201 9.031973 7.128021 0.921647 3.015084 9.140133 -1.376089 10.827765 -0.000001 38 C 2.882960 5.049601 16.035666 -0.157669 32.068889 0.46012565E+03 0.11067951E+05 9.063682 7.350147 -0.249915 1.906639 0.996583 30.164897 90.246842 0.578320 0.440298 -1.040375 -0.009416 -0.007115 0.006221 0.013342 -0.010474 -0.026811 0.009434 -0.008785 -0.051609 -0.035449 0.003018 0.032431 10.303684 8.690216 0.917524 4.494388 8.414982 -0.640049 13.805854 -0.000000 39 C 2.139262 4.195131 15.237524 0.056470 36.550443 0.42312892E+03 0.98992493E+04 9.843248 7.010714 -0.179369 1.958896 0.999158 27.059003 78.080321 0.601026 0.435595 -1.050307 0.017571 -0.007751 0.020471 0.028069 0.000794 -0.002066 0.009827 -0.012209 0.011937 -0.009296 -0.004615 0.013911 12.287631 8.901695 -0.021089 5.721730 9.595270 -3.652128 18.365929 0.000000 40 C 1.939810 2.904398 15.687540 -0.155445 31.349107 0.43108658E+03 0.10159183E+05 8.769103 7.029386 0.053866 2.000830 0.998975 29.465655 86.071191 0.604659 0.429835 -1.051041 0.008790 0.004568 -0.000223 0.009908 0.006603 -0.008942 0.028749 -0.012849 -0.030127 -0.033800 0.002404 0.031397 9.706012 6.809532 0.199536 2.878830 10.172354 -3.776723 12.136149 0.000001 41 C 2.515799 2.508253 16.873690 0.103597 26.997454 0.34837653E+03 0.78285361E+04 8.148447 6.454986 -0.047111 2.008468 0.998637 26.576256 77.225431 0.607717 0.448511 -1.034036 0.018041 0.037343 0.012181 0.043225 -0.003254 -0.031930 0.015114 -0.004428 -0.049777 -0.041331 0.006927 0.034404 9.091632 6.686785 0.776487 2.719437 10.283293 -2.755788 10.304820 -0.000000 42 C 1.602528 4.684546 13.991938 0.301500 32.336493 0.35331638E+03 0.79730566E+04 9.536045 6.652212 -0.332476 1.919025 0.998623 25.554836 74.582432 0.577890 0.469677 -1.021476 -0.019213 -0.043845 -0.034646 0.059092 0.008940 0.004716 0.035399 0.030340 -0.004774 -0.044203 0.011065 0.033138 12.434861 9.278810 -0.842635 7.029956 6.979398 -3.132153 21.046377 0.000001 43 C 0.580702 4.656465 12.114167 0.290099 32.726543 0.35843924E+03 0.81120506E+04 9.603287 6.693466 -0.288379 1.933224 0.998219 25.639192 74.762823 0.577395 0.468725 -1.022722 0.017366 -0.044979 0.035253 0.059728 -0.024641 -0.001879 -0.023904 0.023407 0.044121 -0.042745 0.010838 0.031907 12.567060 10.807511 2.431310 8.111149 7.195724 2.990617 19.697945 0.000001 44 C -0.148911 4.121919 10.963267 0.051979 35.885971 0.42999896E+03 0.10103458E+05 9.754233 7.084442 -0.168788 1.963141 0.998908 27.210886 78.761759 0.595564 0.437699 -1.048742 -0.010145 -0.007067 -0.022607 0.025768 -0.002816 -0.005514 -0.005209 0.006488 -0.008920 -0.010066 0.002460 0.007606 12.070009 9.617337 2.581141 6.345394 9.625217 2.527884 16.967473 0.000001 45 C -0.467496 4.981404 9.914772 -0.161637 31.679832 0.46150030E+03 0.11117249E+05 8.979826 7.349354 -0.295127 1.888288 0.997129 30.437916 91.343384 0.579326 0.438892 -1.040463 0.007793 -0.012435 0.000959 0.014707 -0.005720 -0.024213 -0.000618 -0.000850 -0.022076 -0.027371 0.003772 0.023599 10.133051 8.203263 1.158709 4.126832 8.421359 -0.026082 13.774530 -0.000000 46 C 6.551330 4.465914 8.832314 0.093985 26.262124 0.35180462E+03 0.79434430E+04 8.061593 6.525149 -0.197905 1.961438 0.997311 26.845958 78.793478 0.597707 0.453848 -1.028582 0.002770 -0.044580 0.008686 0.045503 -0.011099 -0.033684 -0.012985 0.042957 -0.039396 -0.042314 -0.004810 0.047123 9.034008 6.856282 1.336324 3.192180 9.254262 0.489453 10.991480 -0.000001 47 C 6.482668 2.377876 9.743926 0.105667 25.717416 0.33261425E+03 0.73668229E+04 7.775649 6.233543 0.052515 2.040637 0.999211 26.121319 74.641869 0.631257 0.438087 -1.043167 0.005126 0.032375 -0.018311 0.037547 -0.014048 -0.032731 -0.008691 -0.007344 -0.056976 -0.045530 0.014191 0.031339 8.560766 5.958603 1.753251 2.719841 9.883063 1.397829 9.840633 0.000001 48 C -0.529196 2.806114 10.883762 -0.156161 30.610327 0.43284665E+03 0.10195167E+05 8.619038 7.052675 0.080487 2.010913 0.998987 29.266835 85.033715 0.603449 0.430928 -1.052011 -0.005418 0.000801 -0.003142 0.006314 -0.004409 -0.016605 -0.026547 -0.012458 -0.025573 -0.035170 0.004717 0.030452 9.396812 6.989138 2.270418 3.314427 10.013316 2.282388 11.187981 0.000002 49 C -0.475567 0.724094 18.385324 0.306331 33.083089 0.37734592E+03 0.86406123E+04 9.291421 6.937360 0.048563 2.020014 0.999680 26.509504 77.468141 0.559270 0.478278 -1.018728 -0.010490 0.019125 -0.003312 0.022063 0.072495 -0.023898 0.032377 0.144327 0.160915 -0.137128 0.056851 0.080277 10.719737 8.204395 -4.456566 0.712584 17.472112 -2.633880 6.482704 -0.000001 50 C 1.606451 4.489983 20.118235 0.301068 33.941676 0.41065245E+03 0.96322335E+04 9.592463 7.322644 -0.188047 1.938755 0.998862 27.415887 81.860920 0.533287 0.489658 -1.009813 -0.010156 -0.022759 0.012240 0.027766 0.044234 -0.037891 0.074307 0.125621 0.027909 -0.130295 0.051313 0.078982 10.957579 7.707639 -3.509948 1.630707 16.235965 -4.996386 8.929132 -0.000001 51 C 1.705143 9.594744 21.391352 0.099251 26.309077 0.34853294E+03 0.78515033E+04 8.050776 6.484073 -0.172178 1.968064 0.998142 26.818504 78.632048 0.601055 0.452359 -1.029389 0.025061 -0.040923 -0.005478 0.048299 0.011036 -0.026981 -0.020583 0.038117 -0.042448 -0.036736 -0.009465 0.046201 9.031972 7.128021 -0.921647 3.015084 9.140134 1.376091 10.827762 -0.000001 52 C 2.247778 0.035101 22.559233 -0.157669 32.068894 0.46012567E+03 0.11067952E+05 9.063683 7.350147 -0.249915 1.906639 0.996583 30.164897 90.246840 0.578320 0.440298 -1.040375 0.009416 -0.007115 -0.006221 0.013342 0.010474 -0.026811 -0.009434 -0.008785 -0.051609 -0.035449 0.003018 0.032431 10.303685 8.690214 -0.917519 4.494389 8.414981 0.640057 13.805858 -0.000000 53 C 2.991476 9.209631 23.357376 0.056470 36.550465 0.42312919E+03 0.98992570E+04 9.843253 7.010716 -0.179369 1.958896 0.999158 27.059003 78.080322 0.601026 0.435595 -1.050307 -0.017571 -0.007751 -0.020471 0.028069 -0.000794 -0.002066 -0.009827 -0.012209 0.011937 -0.009296 -0.004615 0.013911 12.287638 8.901699 0.021093 5.721736 9.595269 3.652133 18.365948 0.000000 54 C 3.190928 7.918898 22.907359 -0.155445 31.349111 0.43108670E+03 0.10159186E+05 8.769104 7.029387 0.053865 2.000830 0.998975 29.465657 86.071199 0.604659 0.429835 -1.051041 -0.008790 0.004568 0.000223 0.009908 -0.006603 -0.008942 -0.028749 -0.012849 -0.030127 -0.033800 0.002404 0.031397 9.706012 6.809533 -0.199535 2.878831 10.172351 3.776724 12.136153 0.000001 55 C 2.614939 7.522753 21.721209 0.103597 26.997446 0.34837636E+03 0.78285313E+04 8.148445 6.454985 -0.047111 2.008468 0.998637 26.576255 77.225428 0.607717 0.448511 -1.034036 -0.018041 0.037343 -0.012181 0.043225 0.003254 -0.031930 -0.015114 -0.004428 -0.049777 -0.041331 0.006927 0.034404 9.091631 6.686784 -0.776489 2.719435 10.283294 2.755787 10.304814 -0.000000 56 C 3.528210 9.699046 24.602962 0.301500 32.336469 0.35331610E+03 0.79730490E+04 9.536040 6.652209 -0.332476 1.919025 0.998623 25.554836 74.582431 0.577890 0.469677 -1.021476 0.019213 -0.043845 0.034646 0.059092 -0.008940 0.004716 -0.035399 0.030340 -0.004774 -0.044203 0.011065 0.033138 12.434854 9.278806 0.842633 7.029953 6.979396 3.132149 21.046361 0.000001 57 C 6.249544 9.670965 0.750799 0.290099 32.726550 0.35843925E+03 0.81120508E+04 9.603288 6.693466 -0.288379 1.933224 0.998219 25.639192 74.762821 0.577395 0.468725 -1.022722 -0.017366 -0.044979 -0.035253 0.059728 0.024641 -0.001879 0.023904 0.023407 0.044121 -0.042745 0.010838 0.031907 12.567063 10.807513 -2.431310 8.111153 7.195724 -2.990617 19.697952 0.000001 58 C 6.979157 9.136419 1.901699 0.051979 35.885979 0.42999899E+03 0.10103459E+05 9.754234 7.084442 -0.168788 1.963141 0.998908 27.210886 78.761758 0.595564 0.437699 -1.048742 0.010145 -0.007067 0.022607 0.025768 0.002816 -0.005514 0.005209 0.006488 -0.008920 -0.010066 0.002460 0.007606 12.070012 9.617339 -2.581142 6.345397 9.625217 -2.527889 16.967479 0.000001 59 C 7.297742 -0.033096 2.950194 -0.161637 31.679834 0.46150031E+03 0.11117249E+05 8.979826 7.349354 -0.295127 1.888288 0.997129 30.437918 91.343391 0.579326 0.438892 -1.040463 -0.007793 -0.012435 -0.000959 0.014707 0.005720 -0.024213 0.000618 -0.000850 -0.022076 -0.027371 0.003772 0.023599 10.133051 8.203263 -1.158710 4.126833 8.421360 0.026080 13.774531 -0.000000 60 C 0.278916 9.480414 4.032652 0.093985 26.262140 0.35180486E+03 0.79434497E+04 8.061596 6.525152 -0.197905 1.961438 0.997311 26.845958 78.793479 0.597707 0.453848 -1.028582 -0.002770 -0.044580 -0.008686 0.045503 0.011099 -0.033684 0.012985 0.042957 -0.039396 -0.042314 -0.004810 0.047123 9.034013 6.856285 -1.336326 3.192184 9.254264 -0.489458 10.991488 -0.000001 61 C 0.347578 7.392376 3.121041 0.105667 25.717416 0.33261427E+03 0.73668234E+04 7.775649 6.233543 0.052515 2.040637 0.999211 26.121320 74.641871 0.631257 0.438087 -1.043167 -0.005126 0.032375 0.018311 0.037547 0.014048 -0.032731 0.008691 -0.007344 -0.056976 -0.045530 0.014191 0.031339 8.560766 5.958603 -1.753251 2.719841 9.883063 -1.397829 9.840633 0.000001 62 C 7.359442 7.820614 1.981205 -0.156161 30.610327 0.43284659E+03 0.10195165E+05 8.619038 7.052674 0.080487 2.010914 0.998987 29.266832 85.033704 0.603449 0.430928 -1.052011 0.005418 0.000801 0.003142 0.006314 0.004409 -0.016605 0.026547 -0.012458 -0.025573 -0.035170 0.004717 0.030452 9.396813 6.989138 -2.270418 3.314428 10.013317 -2.282392 11.187983 0.000002 63 C 5.606305 5.738594 20.209576 0.306331 33.083099 0.37734607E+03 0.86406163E+04 9.291422 6.937361 0.048564 2.020014 0.999680 26.509506 77.468145 0.559270 0.478278 -1.018728 0.010491 0.019125 0.003312 0.022063 -0.072495 -0.023898 -0.032377 0.144327 0.160915 -0.137128 0.056851 0.080277 10.719739 8.204396 4.456566 0.712586 17.472114 2.633885 6.482706 -0.000001 64 C 3.524287 9.504483 18.476665 0.301068 33.941678 0.41065248E+03 0.96322346E+04 9.592463 7.322644 -0.188047 1.938755 0.998862 27.415888 81.860926 0.533287 0.489658 -1.009813 0.010156 -0.022759 -0.012240 0.027766 -0.044234 -0.037891 -0.074307 0.125621 0.027908 -0.130295 0.051313 0.078982 10.957579 7.707640 3.509948 1.630707 16.235965 4.996387 8.929133 -0.000001 65 C 2.554897 5.448756 8.526385 0.099251 26.309083 0.34853327E+03 0.78515124E+04 8.050777 6.484075 -0.172178 1.968064 0.998142 26.818505 78.632048 0.601055 0.452359 -1.029389 0.025061 0.040923 -0.005478 0.048299 -0.011036 -0.026981 0.020583 0.038117 -0.042448 -0.036736 -0.009465 0.046201 9.031972 7.128020 0.921646 3.015081 9.140136 -1.376092 10.827761 -0.000001 66 C 3.097532 4.979398 9.694267 -0.157669 32.068869 0.46012559E+03 0.11067949E+05 9.063679 7.350147 -0.249915 1.906639 0.996583 30.164897 90.246842 0.578320 0.440298 -1.040375 0.009416 0.007115 -0.006221 0.013342 -0.010474 -0.026811 0.009434 -0.008785 -0.051609 -0.035449 0.003018 0.032431 10.303678 8.690210 0.917523 4.494381 8.414982 -0.640050 13.805842 0.000000 67 C 3.841230 5.833869 10.492409 0.056470 36.550445 0.42312910E+03 0.98992544E+04 9.843249 7.010715 -0.179369 1.958896 0.999158 27.059003 78.080322 0.601026 0.435595 -1.050307 -0.017571 0.007751 -0.020471 0.028069 0.000794 -0.002066 0.009827 -0.012209 0.011937 -0.009296 -0.004615 0.013911 12.287631 8.901693 -0.021089 5.721727 9.595273 -3.652129 18.365926 0.000000 68 C 4.040682 7.124602 10.042393 -0.155445 31.349108 0.43108656E+03 0.10159182E+05 8.769104 7.029385 0.053865 2.000830 0.998975 29.465655 86.071191 0.604659 0.429835 -1.051041 -0.008790 -0.004568 0.000223 0.009908 0.006603 -0.008942 0.028749 -0.012849 -0.030127 -0.033800 0.002404 0.031397 9.706012 6.809532 0.199535 2.878831 10.172354 -3.776724 12.136151 0.000002 69 C 3.464693 7.520747 8.856243 0.103597 26.997452 0.34837646E+03 0.78285340E+04 8.148446 6.454986 -0.047111 2.008468 0.998637 26.576253 77.225419 0.607717 0.448511 -1.034036 -0.018041 -0.037343 -0.012181 0.043225 -0.003254 -0.031930 0.015114 -0.004428 -0.049777 -0.041331 0.006927 0.034404 9.091632 6.686785 0.776487 2.719437 10.283292 -2.755788 10.304820 0.000000 70 C 4.377964 5.344454 11.737995 0.301500 32.336487 0.35331637E+03 0.79730564E+04 9.536044 6.652212 -0.332476 1.919025 0.998623 25.554836 74.582432 0.577890 0.469677 -1.021476 0.019213 0.043845 0.034646 0.059092 0.008940 0.004716 0.035399 0.030340 -0.004774 -0.044203 0.011065 0.033138 12.434859 9.278807 -0.842635 7.029953 6.979397 -3.132152 21.046371 0.000001 71 C 5.399790 5.372535 13.615766 0.290099 32.726542 0.35843925E+03 0.81120508E+04 9.603287 6.693466 -0.288379 1.933224 0.998219 25.639192 74.762822 0.577395 0.468725 -1.022722 -0.017366 0.044979 -0.035253 0.059728 -0.024641 -0.001879 -0.023904 0.023407 0.044121 -0.042745 0.010838 0.031907 12.567059 10.807510 2.431310 8.111148 7.195724 2.990616 19.697943 0.000001 72 C 6.129403 5.907081 14.766666 0.051979 35.885970 0.42999895E+03 0.10103458E+05 9.754232 7.084442 -0.168788 1.963141 0.998908 27.210886 78.761759 0.595564 0.437699 -1.048742 0.010145 0.007067 0.022607 0.025768 -0.002816 -0.005514 -0.005209 0.006488 -0.008920 -0.010066 0.002460 0.007606 12.070008 9.617337 2.581141 6.345394 9.625217 2.527885 16.967471 0.000001 73 C 6.447988 5.047596 15.815161 -0.161637 31.679855 0.46150073E+03 0.11117261E+05 8.979830 7.349357 -0.295127 1.888288 0.997129 30.437917 91.343388 0.579326 0.438892 -1.040463 -0.007793 0.012435 -0.000959 0.014707 -0.005720 -0.024213 -0.000618 -0.000850 -0.022076 -0.027371 0.003772 0.023599 10.133055 8.203266 1.158710 4.126834 8.421363 -0.026082 13.774536 -0.000000 74 C -0.570838 5.563086 16.897619 0.093985 26.262123 0.35180462E+03 0.79434431E+04 8.061592 6.525149 -0.197905 1.961438 0.997311 26.845958 78.793479 0.597707 0.453848 -1.028582 -0.002770 0.044580 -0.008686 0.045503 -0.011099 -0.033684 -0.012985 0.042957 -0.039396 -0.042314 -0.004810 0.047123 9.034007 6.856281 1.336324 3.192179 9.254262 0.489452 10.991479 -0.000001 75 C -0.502176 7.651124 15.986007 0.105667 25.717417 0.33261428E+03 0.73668237E+04 7.775649 6.233543 0.052515 2.040637 0.999211 26.121320 74.641869 0.631257 0.438087 -1.043167 -0.005126 -0.032375 0.018311 0.037547 -0.014048 -0.032731 -0.008691 -0.007344 -0.056976 -0.045530 0.014191 0.031339 8.560766 5.958603 1.753251 2.719840 9.883063 1.397828 9.840632 0.000000 76 C 6.509688 7.222886 14.846171 -0.156161 30.610320 0.43284654E+03 0.10195164E+05 8.619036 7.052673 0.080487 2.010914 0.998987 29.266831 85.033698 0.603450 0.430928 -1.052011 0.005418 -0.000801 0.003142 0.006314 -0.004409 -0.016605 -0.026547 -0.012458 -0.025573 -0.035170 0.004717 0.030452 9.396810 6.989136 2.270417 3.314426 10.013315 2.282387 11.187979 0.000002 77 C 6.456059 9.304906 7.344609 0.306331 33.083089 0.37734592E+03 0.86406123E+04 9.291421 6.937360 0.048563 2.020014 0.999680 26.509504 77.468140 0.559270 0.478278 -1.018728 0.010490 -0.019125 0.003312 0.022063 0.072495 -0.023898 0.032377 0.144327 0.160915 -0.137128 0.056851 0.080277 10.719737 8.204395 -4.456566 0.712584 17.472112 -2.633879 6.482704 -0.000001 78 C 4.374041 5.539017 5.611698 0.301068 33.941679 0.41065248E+03 0.96322344E+04 9.592463 7.322644 -0.188047 1.938755 0.998862 27.415888 81.860925 0.533287 0.489658 -1.009813 0.010156 0.022759 -0.012240 0.027766 0.044234 -0.037891 0.074307 0.125621 0.027908 -0.130295 0.051313 0.078982 10.957580 7.707640 -3.509948 1.630707 16.235966 -4.996387 8.929133 -0.000001 79 C 4.275349 0.434256 4.338581 0.099251 26.309079 0.34853306E+03 0.78515066E+04 8.050776 6.484073 -0.172178 1.968064 0.998142 26.818505 78.632049 0.601055 0.452359 -1.029389 -0.025061 0.040923 0.005478 0.048299 0.011036 -0.026981 -0.020583 0.038117 -0.042448 -0.036736 -0.009465 0.046201 9.031972 7.128020 -0.921646 3.015082 9.140137 1.376094 10.827759 -0.000001 80 C 3.732714 -0.035102 3.170700 -0.157669 32.068874 0.46012561E+03 0.11067950E+05 9.063680 7.350147 -0.249915 1.906639 0.996583 30.164897 90.246842 0.578320 0.440298 -1.040375 -0.009416 0.007115 0.006221 0.013342 0.010474 -0.026811 -0.009434 -0.008785 -0.051609 -0.035449 0.003018 0.032431 10.303679 8.690209 -0.917518 4.494382 8.414982 0.640057 13.805847 0.000000 81 C 2.989016 0.819369 2.372557 0.056470 36.550465 0.42312935E+03 0.98992613E+04 9.843253 7.010718 -0.179369 1.958896 0.999158 27.059002 78.080320 0.601026 0.435595 -1.050307 0.017571 0.007751 0.020471 0.028069 -0.000794 -0.002066 -0.009827 -0.012209 0.011937 -0.009296 -0.004615 0.013911 12.287638 8.901697 0.021093 5.721732 9.595272 3.652135 18.365945 0.000000 82 C 2.789564 2.110102 2.822574 -0.155445 31.349112 0.43108667E+03 0.10159185E+05 8.769104 7.029386 0.053865 2.000830 0.998975 29.465656 86.071196 0.604659 0.429835 -1.051041 0.008790 -0.004568 -0.000223 0.009908 -0.006603 -0.008942 -0.028749 -0.012849 -0.030127 -0.033800 0.002404 0.031397 9.706013 6.809533 -0.199534 2.878832 10.172351 3.776725 12.136155 0.000002 83 C 3.365553 2.506247 4.008724 0.103597 26.997450 0.34837638E+03 0.78285321E+04 8.148446 6.454985 -0.047111 2.008468 0.998637 26.576256 77.225430 0.607717 0.448511 -1.034036 0.018041 -0.037343 0.012181 0.043225 0.003254 -0.031930 -0.015114 -0.004428 -0.049777 -0.041331 0.006927 0.034404 9.091631 6.686785 -0.776489 2.719436 10.283294 2.755787 10.304815 0.000000 84 C 2.452282 0.329954 1.126971 0.301500 32.336463 0.35331609E+03 0.79730487E+04 9.536039 6.652209 -0.332476 1.919025 0.998623 25.554836 74.582432 0.577890 0.469677 -1.021476 -0.019213 0.043845 -0.034646 0.059092 -0.008940 0.004716 -0.035399 0.030340 -0.004774 -0.044203 0.011065 0.033138 12.434852 9.278805 0.842633 7.029950 6.979396 3.132148 21.046356 0.000001 85 C -0.269052 0.358035 24.979134 0.290099 32.726549 0.35843924E+03 0.81120506E+04 9.603288 6.693466 -0.288379 1.933224 0.998219 25.639192 74.762822 0.577395 0.468725 -1.022722 0.017367 0.044979 0.035253 0.059728 0.024641 -0.001879 0.023904 0.023407 0.044121 -0.042745 0.010838 0.031907 12.567062 10.807513 -2.431310 8.111152 7.195724 -2.990617 19.697951 0.000001 86 C -0.998665 0.892581 23.828234 0.051979 35.885977 0.42999896E+03 0.10103458E+05 9.754234 7.084442 -0.168788 1.963141 0.998908 27.210886 78.761760 0.595564 0.437699 -1.048742 -0.010145 0.007067 -0.022607 0.025768 0.002816 -0.005514 0.005209 0.006488 -0.008920 -0.010066 0.002460 0.007606 12.070012 9.617339 -2.581142 6.345397 9.625217 -2.527890 16.967479 0.000001 87 C -1.317250 0.033096 22.779739 -0.161637 31.679857 0.46150074E+03 0.11117262E+05 8.979830 7.349357 -0.295127 1.888288 0.997129 30.437918 91.343391 0.579326 0.438892 -1.040463 0.007793 0.012435 0.000959 0.014707 0.005720 -0.024213 0.000618 -0.000850 -0.022076 -0.027371 0.003772 0.023599 10.133056 8.203266 -1.158710 4.126834 8.421364 0.026081 13.774537 -0.000001 88 C 5.701576 0.548586 21.697281 0.093985 26.262138 0.35180484E+03 0.79434491E+04 8.061596 6.525152 -0.197905 1.961438 0.997311 26.845958 78.793481 0.597707 0.453848 -1.028582 0.002770 0.044580 0.008686 0.045503 0.011099 -0.033684 0.012985 0.042957 -0.039396 -0.042314 -0.004810 0.047123 9.034012 6.856285 -1.336326 3.192183 9.254264 -0.489457 10.991487 -0.000001 89 C 5.632914 2.636624 22.608892 0.105667 25.717416 0.33261426E+03 0.73668233E+04 7.775649 6.233543 0.052515 2.040637 0.999211 26.121319 74.641868 0.631257 0.438087 -1.043167 0.005126 -0.032375 -0.018311 0.037547 0.014048 -0.032731 0.008691 -0.007344 -0.056976 -0.045530 0.014191 0.031339 8.560766 5.958603 -1.753251 2.719841 9.883062 -1.397829 9.840633 0.000000 90 C -1.378950 2.208386 23.748728 -0.156161 30.610326 0.43284659E+03 0.10195165E+05 8.619038 7.052674 0.080487 2.010914 0.998987 29.266832 85.033705 0.603449 0.430928 -1.052011 -0.005418 -0.000801 -0.003142 0.006314 0.004409 -0.016605 0.026547 -0.012458 -0.025573 -0.035170 0.004717 0.030452 9.396813 6.989138 -2.270418 3.314428 10.013317 -2.282392 11.187983 0.000002 91 C 0.374187 4.290406 5.520357 0.306331 33.083099 0.37734606E+03 0.86406163E+04 9.291422 6.937361 0.048563 2.020014 0.999680 26.509506 77.468145 0.559270 0.478278 -1.018728 -0.010490 -0.019125 -0.003312 0.022063 -0.072495 -0.023898 -0.032377 0.144327 0.160915 -0.137128 0.056851 0.080277 10.719739 8.204396 4.456565 0.712586 17.472114 2.633884 6.482706 -0.000001 92 C 2.456205 0.524517 7.253268 0.301068 33.941675 0.41065243E+03 0.96322329E+04 9.592463 7.322644 -0.188047 1.938755 0.998862 27.415886 81.860918 0.533287 0.489658 -1.009813 -0.010156 0.022759 0.012240 0.027766 -0.044234 -0.037891 -0.074307 0.125621 0.027909 -0.130295 0.051313 0.078982 10.957579 7.707640 3.509948 1.630707 16.235964 4.996387 8.929133 -0.000001 93 S -1.045531 2.219919 18.061384 -0.360054 181.146364 0.45072997E+04 0.17934360E+06 21.869898 18.423954 1.259655 2.014188 0.999750 78.201988 241.611354 0.545075 0.282410 -1.243334 -0.025222 0.148766 -0.000436 0.150890 -0.217688 -0.027850 -0.131892 -0.458706 -0.790659 -0.320871 -0.144587 0.465458 24.743012 22.958194 -6.858282 -1.133378 34.736118 -6.712062 16.534723 -0.000000 94 S 2.052302 3.158533 20.984047 -0.359071 177.733263 0.44316335E+04 0.17590489E+06 21.654285 18.274991 1.214180 1.997037 0.999958 78.888531 244.873994 0.546022 0.282606 -1.240880 -0.006095 -0.132719 0.060373 0.145933 -0.199813 0.043267 -0.298097 -0.313212 -0.367686 -0.318855 -0.140904 0.459759 24.489563 20.536574 -5.883952 0.764248 33.039223 -10.667334 19.892890 -0.000000 95 S 6.176269 7.234419 20.533516 -0.360054 181.146364 0.45072998E+04 0.17934360E+06 21.869898 18.423954 1.259655 2.014188 0.999750 78.201989 241.611357 0.545075 0.282410 -1.243334 0.025222 0.148767 0.000436 0.150890 0.217689 -0.027850 0.131892 -0.458706 -0.790660 -0.320871 -0.144587 0.465458 24.743012 22.958195 6.858281 -1.133377 34.736117 6.712064 16.534723 -0.000000 96 S 3.078436 8.173033 17.610853 -0.359071 177.733255 0.44316331E+04 0.17590487E+06 21.654284 18.274990 1.214181 1.997037 0.999958 78.888531 244.873988 0.546022 0.282606 -1.240880 0.006095 -0.132719 -0.060373 0.145933 0.199813 0.043267 0.298097 -0.313212 -0.367685 -0.318855 -0.140904 0.459759 24.489562 20.536572 5.883951 0.764249 33.039221 10.667335 19.892892 -0.000000 97 S 7.026023 7.809081 7.668549 -0.360054 181.146356 0.45072995E+04 0.17934359E+06 21.869897 18.423953 1.259655 2.014188 0.999750 78.201987 241.611348 0.545075 0.282410 -1.243334 0.025222 -0.148767 0.000436 0.150890 -0.217688 -0.027850 -0.131892 -0.458706 -0.790660 -0.320871 -0.144587 0.465458 24.743011 22.958192 -6.858281 -1.133378 34.736117 -6.712061 16.534723 0.000001 98 S 3.928190 6.870467 4.745886 -0.359071 177.733276 0.44316338E+04 0.17590491E+06 21.654286 18.274992 1.214180 1.997037 0.999958 78.888533 244.874002 0.546022 0.282606 -1.240880 0.006096 0.132719 -0.060373 0.145933 -0.199813 0.043267 -0.298097 -0.313212 -0.367685 -0.318855 -0.140904 0.459759 24.489564 20.536575 -5.883952 0.764248 33.039227 -10.667335 19.892891 0.000001 99 S -0.195777 2.794581 5.196417 -0.360054 181.146374 0.45073001E+04 0.17934362E+06 21.869899 18.423955 1.259655 2.014188 0.999750 78.201991 241.611367 0.545075 0.282410 -1.243334 -0.025222 -0.148766 -0.000436 0.150890 0.217689 -0.027850 0.131892 -0.458706 -0.790660 -0.320871 -0.144587 0.465458 24.743012 22.958196 6.858280 -1.133377 34.736118 6.712063 16.534723 0.000001 100 S 2.902056 1.855967 8.119080 -0.359071 177.733277 0.44316337E+04 0.17590490E+06 21.654287 18.274992 1.214180 1.997037 0.999958 78.888532 244.873999 0.546022 0.282606 -1.240880 -0.006096 0.132719 0.060373 0.145933 0.199813 0.043267 0.298097 -0.313212 -0.367686 -0.318855 -0.140904 0.459759 24.489565 20.536574 5.883952 0.764249 33.039225 10.667336 19.892894 0.000001 101 N 3.273120 3.330631 17.628349 -0.203151 34.552230 0.52971746E+03 0.12911875E+05 9.017228 7.591611 -0.158193 1.986754 0.996693 27.854655 78.081900 0.615894 0.407995 -1.083928 -0.067678 0.049856 -0.117089 0.144138 0.035270 -0.027897 0.036171 -0.035772 -0.158411 -0.081331 0.012728 0.068604 9.841584 7.882232 1.356721 2.633624 11.680858 -1.630983 9.961661 -0.000001 102 N 1.680252 5.885017 13.512846 -0.248088 31.257130 0.52298804E+03 0.12674039E+05 8.328872 7.426776 0.251894 2.080975 0.998638 28.994991 80.354808 0.639061 0.395494 -1.095249 -0.110181 -0.115739 -0.149090 0.218548 -0.102682 -0.005642 -0.100249 0.145450 0.295412 -0.203442 0.055407 0.148035 8.924378 7.694876 0.334051 2.489532 7.078114 -0.819174 12.000146 0.000001 103 N 1.019360 5.857939 12.274979 -0.244122 31.100615 0.51448782E+03 0.12415095E+05 8.278349 7.349336 0.267195 2.084968 0.998866 28.913876 79.918086 0.644731 0.393688 -1.096678 0.070278 -0.108975 0.176013 0.218621 0.028857 0.023937 0.142570 0.184030 0.104922 -0.197632 0.056130 0.141502 8.888485 8.018934 1.239401 2.771464 7.028724 0.409758 11.617798 0.000002 104 N 6.197474 3.186213 8.724763 -0.199353 34.086654 0.52203153E+03 0.12678567E+05 8.938433 7.539149 -0.146908 1.992170 0.996413 27.740463 77.630171 0.617666 0.408300 -1.083688 0.075868 0.050815 0.111984 0.144494 -0.016821 -0.036429 -0.047465 -0.054981 -0.116258 -0.081729 0.013748 0.067981 9.734794 6.774421 1.416105 2.505812 11.680464 0.427641 10.749497 -0.000000 105 N -0.056481 9.719104 18.621524 -0.465082 48.347920 0.65833813E+03 0.16813115E+05 10.838047 8.341798 0.331638 2.097413 0.995785 31.080659 86.963485 0.605070 0.396371 -1.100236 0.007749 -0.028775 0.013723 0.032808 0.052554 -0.009542 0.021628 0.111977 0.138333 -0.103573 0.049640 0.053933 12.453328 9.559768 -4.710047 1.016399 19.853757 -1.963536 7.946460 -0.000001 106 N 1.331526 5.435718 19.513324 -0.462354 47.214567 0.68833956E+03 0.17795059E+05 10.725050 8.557525 0.102502 2.024385 0.994408 31.447864 88.835438 0.593861 0.398956 -1.097289 -0.013233 0.025353 -0.014805 0.032204 0.031494 -0.015560 0.064287 0.097757 0.008927 -0.101455 0.044185 0.057270 12.100072 8.913268 -3.560044 1.794881 17.501550 -3.735589 9.885399 -0.000002 107 N 1.857618 8.345131 20.966551 -0.203151 34.552230 0.52971729E+03 0.12911870E+05 9.017228 7.591609 -0.158193 1.986754 0.996693 27.854656 78.081901 0.615894 0.407995 -1.083928 0.067678 0.049856 0.117089 0.144138 -0.035270 -0.027897 -0.036171 -0.035772 -0.158411 -0.081331 0.012728 0.068604 9.841583 7.882232 -1.356723 2.633623 11.680862 1.630984 9.961656 -0.000001 108 N 3.450486 0.870517 25.082053 -0.248088 31.257125 0.52298797E+03 0.12674038E+05 8.328872 7.426776 0.251894 2.080975 0.998638 28.994992 80.354814 0.639061 0.395494 -1.095249 0.110181 -0.115739 0.149090 0.218548 0.102682 -0.005642 0.100249 0.145450 0.295412 -0.203442 0.055407 0.148035 8.924378 7.694875 -0.334052 2.489532 7.078116 0.819173 12.000142 0.000002 109 N 5.810886 0.843439 0.589987 -0.244122 31.100611 0.51448776E+03 0.12415093E+05 8.278348 7.349335 0.267195 2.084969 0.998866 28.913875 79.918081 0.644731 0.393688 -1.096678 -0.070278 -0.108975 -0.176013 0.218621 -0.028857 0.023937 -0.142570 0.184030 0.104922 -0.197632 0.056130 0.141502 8.888484 8.018933 -1.239401 2.771464 7.028723 -0.409757 11.617797 0.000002 110 N 0.632772 8.200713 4.140204 -0.199353 34.086653 0.52203151E+03 0.12678567E+05 8.938433 7.539148 -0.146908 1.992170 0.996413 27.740463 77.630169 0.617666 0.408300 -1.083688 -0.075868 0.050815 -0.111984 0.144494 0.016821 -0.036429 0.047465 -0.054980 -0.116258 -0.081729 0.013748 0.067981 9.734794 6.774421 -1.416106 2.505814 11.680463 -0.427646 10.749499 -0.000000 111 N 5.187219 4.704604 19.973375 -0.465082 48.347927 0.65833826E+03 0.16813119E+05 10.838048 8.341798 0.331638 2.097413 0.995785 31.080659 86.963483 0.605070 0.396371 -1.100236 -0.007749 -0.028775 -0.013723 0.032808 -0.052554 -0.009542 -0.021628 0.111977 0.138333 -0.103573 0.049640 0.053933 12.453330 9.559769 4.710046 1.016402 19.853757 1.963542 7.946464 -0.000001 112 N 3.799212 0.421218 19.081576 -0.462354 47.214565 0.68833952E+03 0.17795058E+05 10.725050 8.557525 0.102502 2.024385 0.994408 31.447863 88.835434 0.593861 0.398956 -1.097289 0.013233 0.025353 0.014805 0.032204 -0.031494 -0.015560 -0.064287 0.097757 0.008927 -0.101455 0.044185 0.057270 12.100072 8.913268 3.560044 1.794882 17.501547 3.735590 9.885400 -0.000002 113 N 2.707372 6.698369 8.101584 -0.203151 34.552233 0.52971746E+03 0.12911875E+05 9.017228 7.591610 -0.158193 1.986754 0.996693 27.854655 78.081896 0.615894 0.407995 -1.083928 0.067678 -0.049856 0.117089 0.144138 0.035270 -0.027897 0.036171 -0.035772 -0.158411 -0.081331 0.012728 0.068604 9.841584 7.882232 1.356722 2.633624 11.680859 -1.630982 9.961660 -0.000001 114 N 4.300240 4.143983 12.217087 -0.248088 31.257133 0.52298809E+03 0.12674041E+05 8.328873 7.426777 0.251894 2.080975 0.998638 28.994992 80.354813 0.639061 0.395494 -1.095249 0.110181 0.115739 0.149090 0.218548 -0.102682 -0.005642 -0.100249 0.145450 0.295412 -0.203442 0.055407 0.148035 8.924379 7.694876 0.334052 2.489532 7.078115 -0.819174 12.000147 0.000002 115 N 4.961132 4.171061 13.454954 -0.244122 31.100614 0.51448780E+03 0.12415095E+05 8.278349 7.349335 0.267195 2.084968 0.998866 28.913876 79.918085 0.644731 0.393688 -1.096678 -0.070278 0.108975 -0.176013 0.218621 0.028857 0.023937 0.142570 0.184030 0.104922 -0.197632 0.056130 0.141502 8.888485 8.018933 1.239401 2.771464 7.028723 0.409758 11.617797 0.000002 116 N -0.216982 6.842787 17.005170 -0.199353 34.086654 0.52203153E+03 0.12678567E+05 8.938433 7.539149 -0.146908 1.992170 0.996413 27.740463 77.630168 0.617666 0.408300 -1.083688 -0.075868 -0.050815 -0.111984 0.144494 -0.016821 -0.036429 -0.047465 -0.054981 -0.116258 -0.081729 0.013748 0.067981 9.734793 6.774420 1.416105 2.505812 11.680464 0.427641 10.749496 -0.000001 117 N 6.036973 0.309896 7.108409 -0.465082 48.347919 0.65833812E+03 0.16813115E+05 10.838047 8.341797 0.331638 2.097413 0.995785 31.080659 86.963484 0.605070 0.396371 -1.100236 -0.007749 0.028775 -0.013723 0.032808 0.052554 -0.009542 0.021628 0.111977 0.138333 -0.103573 0.049640 0.053933 12.453328 9.559768 -4.710047 1.016399 19.853756 -1.963536 7.946460 -0.000000 118 N 4.648966 4.593282 6.216609 -0.462354 47.214563 0.68833948E+03 0.17795057E+05 10.725050 8.557525 0.102502 2.024385 0.994408 31.447862 88.835433 0.593861 0.398956 -1.097289 0.013233 -0.025353 0.014805 0.032204 0.031494 -0.015560 0.064287 0.097757 0.008927 -0.101455 0.044185 0.057270 12.100072 8.913268 -3.560044 1.794882 17.501549 -3.735590 9.885399 -0.000002 119 N 4.122874 1.683869 4.763382 -0.203151 34.552232 0.52971729E+03 0.12911870E+05 9.017228 7.591609 -0.158193 1.986754 0.996693 27.854656 78.081900 0.615894 0.407995 -1.083928 -0.067678 -0.049856 -0.117089 0.144138 -0.035270 -0.027897 -0.036171 -0.035772 -0.158411 -0.081331 0.012728 0.068604 9.841584 7.882233 -1.356724 2.633623 11.680863 1.630983 9.961655 -0.000001 120 N 2.530006 9.158483 0.647880 -0.248088 31.257124 0.52298794E+03 0.12674036E+05 8.328871 7.426775 0.251894 2.080975 0.998638 28.994992 80.354811 0.639061 0.395494 -1.095249 -0.110181 0.115739 -0.149090 0.218548 0.102682 -0.005642 0.100249 0.145450 0.295412 -0.203442 0.055407 0.148035 8.924377 7.694875 -0.334052 2.489532 7.078115 0.819173 12.000141 0.000002 121 N 0.169606 9.185561 25.139946 -0.244122 31.100613 0.51448779E+03 0.12415094E+05 8.278348 7.349335 0.267195 2.084969 0.998866 28.913876 79.918084 0.644731 0.393688 -1.096678 0.070278 0.108975 0.176013 0.218621 -0.028857 0.023937 -0.142570 0.184030 0.104922 -0.197632 0.056130 0.141502 8.888484 8.018933 -1.239401 2.771464 7.028723 -0.409757 11.617797 0.000002 122 N 5.347720 1.828287 21.589729 -0.199353 34.086651 0.52203148E+03 0.12678566E+05 8.938433 7.539148 -0.146908 1.992170 0.996413 27.740462 77.630168 0.617666 0.408300 -1.083688 0.075868 -0.050815 0.111984 0.144494 0.016821 -0.036429 0.047465 -0.054980 -0.116258 -0.081729 0.013748 0.067981 9.734794 6.774421 -1.416106 2.505814 11.680463 -0.427646 10.749499 -0.000001 123 N 0.793273 5.324396 5.756558 -0.465082 48.347926 0.65833826E+03 0.16813119E+05 10.838048 8.341798 0.331638 2.097413 0.995785 31.080659 86.963483 0.605070 0.396371 -1.100236 0.007749 0.028775 0.013723 0.032808 -0.052554 -0.009542 -0.021628 0.111977 0.138333 -0.103573 0.049640 0.053933 12.453330 9.559768 4.710046 1.016402 19.853757 1.963541 7.946463 -0.000000 124 N 2.181280 9.607782 6.648357 -0.462354 47.214565 0.68833953E+03 0.17795058E+05 10.725050 8.557525 0.102502 2.024385 0.994408 31.447863 88.835435 0.593861 0.398956 -1.097289 -0.013233 -0.025353 -0.014805 0.032204 -0.031494 -0.015560 -0.064287 0.097757 0.008927 -0.101455 0.044185 0.057270 12.100072 8.913268 3.560045 1.794882 17.501548 3.735590 9.885400 -0.000002 125 O 0.909835 3.843113 13.165749 -0.173032 22.982000 0.32524260E+03 0.69173169E+04 6.550909 5.592611 0.417636 2.277304 0.997863 22.354548 55.844128 0.798588 0.360623 -1.134114 0.030097 0.114522 -0.018234 0.119806 0.003968 0.073888 -0.001535 0.026140 0.228629 -0.065248 -0.049907 0.115155 7.510276 6.397079 0.354446 3.645519 4.825705 -0.040473 11.308046 0.000002 126 O 4.220903 8.857613 25.429150 -0.173032 22.981994 0.32524248E+03 0.69173138E+04 6.550907 5.592609 0.417636 2.277304 0.997863 22.354548 55.844126 0.798588 0.360623 -1.134114 -0.030097 0.114522 0.018234 0.119806 -0.003968 0.073888 0.001535 0.026140 0.228629 -0.065248 -0.049907 0.115155 7.510275 6.397078 -0.354446 3.645518 4.825704 0.040473 11.308041 0.000002 127 O 5.070657 6.185887 12.564184 -0.173032 22.981997 0.32524258E+03 0.69173163E+04 6.550908 5.592610 0.417636 2.277304 0.997863 22.354548 55.844126 0.798588 0.360623 -1.134114 -0.030097 -0.114522 0.018234 0.119806 0.003968 0.073888 -0.001535 0.026140 0.228629 -0.065248 -0.049907 0.115155 7.510275 6.397078 0.354445 3.645518 4.825704 -0.040473 11.308044 0.000002 128 O 1.759589 1.171387 0.300783 -0.173032 22.981996 0.32524253E+03 0.69173151E+04 6.550908 5.592610 0.417636 2.277304 0.997863 22.354549 55.844131 0.798588 0.360623 -1.134114 0.030097 -0.114522 -0.018234 0.119806 -0.003968 0.073888 0.001535 0.026140 0.228629 -0.065248 -0.049907 0.115155 7.510275 6.397078 -0.354446 3.645518 4.825705 0.040473 11.308042 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000027 The total net atomic charge of the unit cell is -0.000005 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 30746 The rms potential error without charges in kcal/mol is= 3.98031 The rms potential error with partial charges in kcal/mol is= 0.97877 The RRMSE value at monopole order= 0.24590 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.99454 The RRMSE value at monopole order with cloud penetration is= 0.24987 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.52905 The RRMSE value at dipole order= 0.13292 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.53279 The RRMSE value at dipole order with cloud penetration= 0.13386 ****************************************************** 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.