92 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.527300 0.000000 0.000000 }, { -3.421035 9.025388 0.000000 }, { 0.000000 0.000000 22.106000 }] Mn 2.524541 5.869300 16.660629 1.023219 Mn 5.345374 3.156088 5.607629 1.023216 Mn 1.581724 3.156088 5.445371 1.023216 Mn -1.239109 5.869300 16.498371 1.023220 H -1.350177 5.617401 13.424974 0.114326 H 2.724124 3.866476 12.385992 0.118692 H 3.559834 3.375495 10.312449 0.115492 H 2.647030 8.369242 20.012562 0.129392 H -0.896913 7.940536 20.054563 0.118594 H 4.911579 0.297838 22.015365 0.114759 H 1.692792 3.407987 2.371974 0.114326 H 5.145791 5.158912 1.332992 0.118692 H 4.310081 5.649893 21.365449 0.115492 H 5.222885 0.656146 8.959562 0.129392 H 1.239528 1.084852 9.001563 0.118594 H 2.958336 8.727550 10.962365 0.114759 H 5.456442 3.407987 8.681026 0.114326 H 1.382141 5.158912 9.720008 0.118692 H 0.546431 5.649893 11.793551 0.115492 H 1.459235 0.656146 2.093438 0.129392 H 5.003178 1.084852 2.051437 0.118593 H -0.805314 8.727550 0.090635 0.114759 H 2.413473 5.617401 19.734026 0.114326 H -1.039526 3.866476 20.773008 0.118692 H -0.203816 3.375495 0.740551 0.115492 H -1.116620 8.369242 13.146438 0.129392 H 2.866737 7.940536 13.104437 0.118593 H 1.147929 0.297838 11.143635 0.114759 C 3.802335 5.075066 14.474567 0.597743 C 4.392666 4.784629 13.124995 -0.023524 C -1.863802 5.157377 12.801585 -0.164052 C 3.595250 4.110162 12.169795 -0.108175 C 4.096690 3.815934 10.932301 -0.132332 C -1.311245 4.855388 11.525405 0.089312 C 4.549989 7.503256 18.429993 0.619658 C -2.911964 8.099383 19.813829 -0.025857 C 3.461625 8.460218 20.453355 -0.164826 C 3.485363 8.969521 21.773968 0.087032 C -1.678987 8.198662 20.484746 -0.114022 C 5.732262 0.352893 0.342643 -0.144712 C 4.067580 3.950322 3.421567 0.597744 C 3.477249 4.240759 2.071995 -0.023525 C 2.206417 3.868011 1.748585 -0.164052 C 4.274665 4.915226 1.116795 -0.108175 C 3.773225 5.209454 21.985301 -0.132332 C 1.653860 4.170000 0.472405 0.089312 C 3.319926 1.522132 7.376993 0.619658 C 3.254579 0.926005 8.760829 -0.025856 C 4.408290 0.565170 9.400355 -0.164826 C 4.384552 0.055867 10.720968 0.087032 C 2.021602 0.826726 9.431746 -0.114022 C 2.137653 8.672495 11.395643 -0.144711 C 0.303930 3.950322 7.631433 0.597744 C -0.286401 4.240759 8.981005 -0.023524 C 5.970067 3.868011 9.304415 -0.164052 C 0.511015 4.915226 9.936205 -0.108175 C 0.009575 5.209454 11.173699 -0.132332 C 5.417510 4.170000 10.580595 0.089312 C -0.443724 1.522132 3.676007 0.619658 C 7.018229 0.926005 2.292171 -0.025857 C 0.644640 0.565170 1.652645 -0.164825 C 0.620902 0.055867 0.332032 0.087031 C 5.785252 0.826726 1.621254 -0.114014 C -1.625997 8.672495 21.763357 -0.144703 C 0.038685 5.075066 18.684433 0.597744 C 0.629016 4.784629 20.034005 -0.023525 C 1.899848 5.157377 20.357415 -0.164052 C -0.168400 4.110162 20.989205 -0.108175 C 0.333040 3.815934 0.120699 -0.132332 C 2.452405 4.855388 21.633595 0.089312 C 0.786339 7.503256 14.729007 0.619658 C 0.851686 8.099383 13.345171 -0.025857 C -0.302025 8.460218 12.705645 -0.164826 C -0.278287 8.969521 11.385032 0.087031 C 2.084663 8.198662 12.674254 -0.114014 C 1.968612 0.352893 10.710357 -0.144703 O 4.478217 5.724623 15.344217 -0.602852 O 2.640114 4.702137 14.721712 -0.534447 O 3.419720 7.157042 18.024348 -0.566127 O -1.902739 7.407407 17.794225 -0.547303 O 3.391698 3.300765 4.291217 -0.602851 O 5.229801 4.323251 3.668712 -0.534446 O 4.450195 1.868346 6.971348 -0.566126 O 2.245354 1.617981 6.741225 -0.547302 O -0.371952 3.300765 6.761783 -0.602850 O 1.466151 4.323251 7.384288 -0.534446 O 0.686545 1.868346 4.081652 -0.566127 O 6.009004 1.617981 4.311775 -0.547302 O 0.714567 5.724623 17.814783 -0.602851 O -1.123536 4.702137 18.437288 -0.534447 O -0.343930 7.157042 15.134652 -0.566127 O 1.860911 7.407407 15.364775 -0.547303 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 Mn 2.524541 5.869300 16.660629 1.023219 164.105758 0.36836430E+04 0.13828189E+06 23.507307 19.231456 0.138119 1.832904 0.999956 53.983640 157.945218 0.433351 0.376511 -1.166099 -0.034430 0.040377 0.015092 0.055167 -0.006107 -0.032526 -0.023647 -0.114063 -0.045504 -0.071376 0.000211 0.071165 27.826510 28.475634 -0.425979 -5.134502 16.215653 1.869987 38.788243 4.751352 2 Mn 5.345374 3.156088 5.607629 1.023216 164.105931 0.36836483E+04 0.13828215E+06 23.507329 19.231475 0.138116 1.832903 0.999956 53.983657 157.945326 0.433351 0.376512 -1.166099 0.034430 -0.040375 0.015093 0.055167 -0.006107 0.032525 0.023648 -0.114064 -0.045507 -0.071376 0.000210 0.071166 27.826535 28.475662 -0.425977 5.134499 16.215668 -1.869988 38.788276 4.751354 3 Mn 1.581724 3.156088 5.445371 1.023216 164.105904 0.36836475E+04 0.13828211E+06 23.507325 19.231472 0.138117 1.832904 0.999956 53.983656 157.945311 0.433351 0.376512 -1.166099 0.034430 -0.040375 -0.015093 0.055167 -0.006107 -0.032525 -0.023648 -0.114064 -0.045506 -0.071376 0.000210 0.071166 27.826531 28.475654 -0.425978 -5.134498 16.215666 1.869989 38.788272 4.751353 4 Mn -1.239109 5.869300 16.498371 1.023220 164.105712 0.36836415E+04 0.13828182E+06 23.507302 19.231452 0.138119 1.832905 0.999956 53.983633 157.945185 0.433352 0.376511 -1.166099 -0.034430 0.040377 -0.015092 0.055168 -0.006107 0.032526 0.023647 -0.114062 -0.045505 -0.071376 0.000211 0.071165 27.826504 28.475627 -0.425976 5.134500 16.215650 -1.869988 38.788235 4.751353 5 H -1.350177 5.617401 13.424974 0.114326 1.091139 0.80030399E+01 0.79711780E+02 1.826219 1.708478 -1.493367 2.166635 0.992125 3.957499 11.695524 0.449618 1.367714 -0.687299 0.018765 0.018511 0.018741 0.032342 0.001254 -0.001417 0.003985 0.015121 -0.008037 -0.008997 -0.000116 0.009113 1.880879 1.866154 0.347302 0.272997 1.741761 0.387256 2.034721 0.001045 6 H 2.724124 3.866476 12.385992 0.118692 1.138203 0.85288168E+01 0.85045844E+02 1.798941 1.707340 -1.057856 2.381331 0.997114 3.532509 9.953757 0.479247 1.281689 -0.708942 -0.036212 -0.012579 0.008277 0.039218 0.010200 -0.001886 0.003189 0.016506 -0.006548 -0.013259 -0.000959 0.014219 1.833125 2.370374 0.181654 -0.168133 1.544306 0.039117 1.584696 -0.000184 7 H 3.559834 3.375495 10.312449 0.115492 0.972156 0.69891200E+01 0.67286319E+02 1.702550 1.607684 -1.186088 2.320443 0.994812 3.691960 10.722453 0.458767 1.386787 -0.685010 -0.021195 -0.015297 -0.022924 0.034767 0.006629 -0.001204 0.003261 0.018322 0.023980 -0.015812 0.007295 0.008516 1.747608 1.788839 0.272899 0.305078 1.699623 0.362515 1.754361 -0.000075 8 H 2.647030 8.369242 20.012562 0.129392 1.061870 0.78751208E+01 0.76671520E+02 1.696756 1.625953 -0.992438 2.419125 0.998245 3.332224 9.157873 0.499735 1.258896 -0.714971 -0.033369 -0.002518 -0.018895 0.038430 -0.001917 0.004935 0.000624 0.024807 -0.005747 -0.011706 -0.003216 0.014922 1.714660 1.991478 0.075467 0.258590 1.479567 0.145324 1.672933 -0.000206 9 H -0.896913 7.940536 20.054563 0.118594 1.085890 0.77851155E+01 0.75798927E+02 1.737287 1.625844 -0.959115 2.428289 0.998329 3.425900 9.505861 0.494065 1.273281 -0.710862 0.034727 -0.008935 -0.017802 0.040034 -0.002837 -0.003168 0.005467 0.028672 -0.008706 -0.015354 -0.001433 0.016788 1.791471 2.161116 -0.265410 -0.353920 1.519002 0.218345 1.694295 -0.000174 10 H 4.911579 0.297838 22.015365 0.114759 1.004169 0.70451910E+01 0.66594928E+02 1.618034 1.521943 -0.807060 2.496003 0.999418 3.296828 8.878384 0.525560 1.232921 -0.719928 -0.031015 -0.001483 -0.017038 0.035418 -0.002091 0.002816 0.009020 0.020437 0.018494 -0.017203 0.006453 0.010750 1.657019 2.176276 0.066604 0.296750 1.341283 0.094352 1.453497 0.000028 11 H 1.692792 3.407987 2.371974 0.114326 1.091139 0.80030416E+01 0.79711797E+02 1.826218 1.708478 -1.493367 2.166636 0.992125 3.957499 11.695522 0.449618 1.367713 -0.687299 -0.018765 -0.018510 0.018741 0.032342 0.001253 0.001417 -0.003985 0.015121 -0.008037 -0.008997 -0.000116 0.009113 1.880878 1.866154 0.347302 -0.272997 1.741761 -0.387256 2.034721 0.001045 12 H 5.145791 5.158912 1.332992 0.118692 1.138205 0.85288335E+01 0.85046049E+02 1.798943 1.707341 -1.057856 2.381331 0.997114 3.532512 9.953766 0.479247 1.281688 -0.708942 0.036212 0.012579 0.008277 0.039218 0.010200 0.001886 -0.003189 0.016506 -0.006548 -0.013259 -0.000959 0.014219 1.833127 2.370376 0.181654 0.168134 1.544307 -0.039117 1.584697 -0.000184 13 H 4.310081 5.649893 21.365449 0.115492 0.972156 0.69891165E+01 0.67286276E+02 1.702550 1.607683 -1.186087 2.320443 0.994812 3.691959 10.722449 0.458767 1.386787 -0.685010 0.021195 0.015297 -0.022924 0.034767 0.006629 0.001204 -0.003261 0.018322 0.023980 -0.015812 0.007295 0.008516 1.747607 1.788839 0.272899 -0.305078 1.699623 -0.362515 1.754360 -0.000075 14 H 5.222885 0.656146 8.959562 0.129392 1.061871 0.78751352E+01 0.76671697E+02 1.696757 1.625954 -0.992440 2.419124 0.998245 3.332227 9.157884 0.499734 1.258896 -0.714971 0.033369 0.002518 -0.018895 0.038430 -0.001917 -0.004934 -0.000624 0.024807 -0.005747 -0.011706 -0.003216 0.014921 1.714661 1.991480 0.075467 -0.258591 1.479569 -0.145325 1.672935 -0.000206 15 H 1.239528 1.084852 9.001563 0.118594 1.085891 0.77851295E+01 0.75799101E+02 1.737288 1.625846 -0.959116 2.428288 0.998329 3.425903 9.505873 0.494064 1.273281 -0.710862 -0.034727 0.008935 -0.017802 0.040034 -0.002837 0.003168 -0.005467 0.028672 -0.008706 -0.015354 -0.001433 0.016788 1.791473 2.161119 -0.265410 0.353921 1.519003 -0.218345 1.694297 -0.000174 16 H 2.958336 8.727550 10.962365 0.114759 1.004168 0.70451871E+01 0.66594882E+02 1.618034 1.521943 -0.807059 2.496004 0.999418 3.296827 8.878381 0.525560 1.232921 -0.719928 0.031015 0.001483 -0.017038 0.035418 -0.002091 -0.002816 -0.009020 0.020437 0.018494 -0.017203 0.006453 0.010750 1.657018 2.176275 0.066604 -0.296750 1.341283 -0.094352 1.453497 0.000028 17 H 5.456442 3.407987 8.681026 0.114326 1.091140 0.80030500E+01 0.79711900E+02 1.826219 1.708479 -1.493368 2.166635 0.992125 3.957501 11.695529 0.449618 1.367713 -0.687299 -0.018765 -0.018510 -0.018741 0.032342 0.001254 -0.001417 0.003985 0.015121 -0.008037 -0.008997 -0.000116 0.009113 1.880879 1.866155 0.347302 0.272998 1.741761 0.387256 2.034722 0.001045 18 H 1.382141 5.158912 9.720008 0.118692 1.138203 0.85288166E+01 0.85045843E+02 1.798941 1.707340 -1.057856 2.381331 0.997114 3.532509 9.953758 0.479247 1.281689 -0.708942 0.036212 0.012579 -0.008277 0.039218 0.010200 -0.001886 0.003189 0.016506 -0.006548 -0.013259 -0.000959 0.014219 1.833125 2.370374 0.181654 -0.168133 1.544306 0.039117 1.584696 -0.000185 19 H 0.546431 5.649893 11.793551 0.115492 0.972157 0.69891278E+01 0.67286412E+02 1.702551 1.607684 -1.186089 2.320443 0.994812 3.691962 10.722460 0.458767 1.386787 -0.685010 0.021195 0.015297 0.022924 0.034767 0.006629 -0.001204 0.003261 0.018322 0.023980 -0.015812 0.007295 0.008516 1.747609 1.788840 0.272900 0.305078 1.699624 0.362515 1.754362 -0.000074 20 H 1.459235 0.656146 2.093438 0.129392 1.061871 0.78751312E+01 0.76671651E+02 1.696757 1.625954 -0.992440 2.419124 0.998245 3.332226 9.157882 0.499734 1.258896 -0.714971 0.033369 0.002518 0.018895 0.038430 -0.001917 0.004935 0.000624 0.024807 -0.005747 -0.011706 -0.003216 0.014921 1.714661 1.991480 0.075467 0.258591 1.479568 0.145325 1.672935 -0.000206 21 H 5.003178 1.084852 2.051437 0.118593 1.085894 0.77851552E+01 0.75799411E+02 1.737292 1.625849 -0.959119 2.428286 0.998329 3.425906 9.505884 0.494064 1.273281 -0.710862 -0.034727 0.008935 0.017802 0.040034 -0.002838 -0.003168 0.005467 0.028672 -0.008706 -0.015355 -0.001433 0.016788 1.791477 2.161125 -0.265412 -0.353923 1.519006 0.218346 1.694300 -0.000174 22 H -0.805314 8.727550 0.090635 0.114759 1.004172 0.70452185E+01 0.66595247E+02 1.618037 1.521946 -0.807062 2.496002 0.999418 3.296832 8.878397 0.525560 1.232920 -0.719929 0.031015 0.001483 0.017038 0.035418 -0.002091 0.002816 0.009020 0.020437 0.018494 -0.017203 0.006453 0.010750 1.657022 2.176282 0.066604 0.296752 1.341285 0.094352 1.453500 0.000028 23 H 2.413473 5.617401 19.734026 0.114326 1.091139 0.80030420E+01 0.79711803E+02 1.826219 1.708478 -1.493367 2.166635 0.992125 3.957499 11.695523 0.449618 1.367713 -0.687299 0.018765 0.018511 -0.018741 0.032342 0.001253 0.001417 -0.003985 0.015121 -0.008037 -0.008997 -0.000116 0.009113 1.880879 1.866154 0.347302 -0.272998 1.741761 -0.387256 2.034721 0.001045 24 H -1.039526 3.866476 20.773008 0.118692 1.138203 0.85288114E+01 0.85045776E+02 1.798941 1.707339 -1.057855 2.381331 0.997114 3.532508 9.953753 0.479247 1.281689 -0.708942 -0.036212 -0.012579 -0.008276 0.039218 0.010200 0.001886 -0.003189 0.016506 -0.006548 -0.013260 -0.000959 0.014219 1.833124 2.370373 0.181653 0.168133 1.544305 -0.039117 1.584695 -0.000184 25 H -0.203816 3.375495 0.740551 0.115492 0.972157 0.69891247E+01 0.67286376E+02 1.702551 1.607684 -1.186088 2.320443 0.994812 3.691961 10.722457 0.458767 1.386787 -0.685010 -0.021195 -0.015297 0.022924 0.034767 0.006629 0.001204 -0.003261 0.018322 0.023980 -0.015812 0.007295 0.008516 1.747608 1.788840 0.272900 -0.305078 1.699624 -0.362515 1.754361 -0.000074 26 H -1.116620 8.369242 13.146438 0.129392 1.061870 0.78751260E+01 0.76671586E+02 1.696756 1.625953 -0.992439 2.419125 0.998245 3.332225 9.157878 0.499734 1.258896 -0.714971 -0.033369 -0.002518 0.018895 0.038430 -0.001917 -0.004935 -0.000624 0.024807 -0.005747 -0.011706 -0.003216 0.014922 1.714660 1.991479 0.075467 -0.258591 1.479568 -0.145324 1.672934 -0.000206 27 H 2.866737 7.940536 13.104437 0.118593 1.085895 0.77851589E+01 0.75799448E+02 1.737292 1.625848 -0.959119 2.428286 0.998329 3.425907 9.505884 0.494065 1.273280 -0.710863 0.034727 -0.008935 0.017802 0.040034 -0.002838 0.003168 -0.005467 0.028672 -0.008706 -0.015355 -0.001433 0.016788 1.791476 2.161124 -0.265412 0.353923 1.519006 -0.218346 1.694300 -0.000175 28 H 1.147929 0.297838 11.143635 0.114759 1.004172 0.70452145E+01 0.66595201E+02 1.618037 1.521945 -0.807061 2.496002 0.999418 3.296831 8.878394 0.525560 1.232921 -0.719928 -0.031015 -0.001483 0.017038 0.035418 -0.002091 -0.002816 -0.009020 0.020437 0.018494 -0.017203 0.006453 0.010750 1.657022 2.176281 0.066604 -0.296752 1.341285 -0.094352 1.453500 0.000028 29 C 3.802335 5.075066 14.474567 0.597743 24.696760 0.25917653E+03 0.54138771E+04 7.853747 5.722050 -0.101047 2.019495 0.999457 22.532030 63.313379 0.618948 0.473739 -1.019060 -0.021201 0.028587 0.056308 0.066613 -0.027313 0.043330 -0.039492 -0.117384 -0.185623 -0.093226 -0.016481 0.109707 9.401515 9.325708 0.589467 -2.012363 5.701117 2.963458 13.177721 0.016249 30 C 4.392666 4.784629 13.124995 -0.023524 37.243181 0.43371573E+03 0.10112309E+05 9.618217 6.885659 0.104640 2.038732 0.999373 27.123262 75.721016 0.640831 0.409937 -1.076651 0.003585 -0.014198 -0.046807 0.049044 0.009238 0.000814 0.005406 -0.012049 -0.031536 -0.012002 -0.005241 0.017242 11.646764 12.152294 1.303939 -3.243180 7.082336 3.694359 15.705662 -0.002504 31 C -1.863802 5.157377 12.801585 -0.164052 37.414180 0.47553297E+03 0.11501847E+05 9.890289 7.410065 -0.138326 1.919502 0.999169 30.835830 91.691655 0.584823 0.433007 -1.047569 -0.003876 -0.001647 -0.022631 0.023020 -0.009099 0.027030 0.000625 -0.037824 -0.070665 -0.044068 0.010585 0.033483 11.439439 13.414226 1.544461 -4.221978 6.979909 2.555242 13.924182 0.004493 32 C 3.595250 4.110162 12.169795 -0.108175 32.473083 0.43765860E+03 0.10352721E+05 8.960043 7.072319 0.011354 1.977739 0.999603 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0.619658 24.340989 0.24498576E+03 0.50339445E+04 7.695729 5.540105 0.048637 2.077293 0.999433 21.831264 60.371565 0.634471 0.469815 -1.023609 -0.010603 -0.007416 -0.071376 0.072540 -0.027043 0.012773 -0.074424 -0.085981 -0.112181 -0.077305 -0.030976 0.108282 9.218685 9.881777 0.384955 -0.791377 5.718224 3.329990 12.056054 0.018046 36 C -2.911964 8.099383 19.813829 -0.025857 36.510444 0.43672186E+03 0.10197887E+05 9.492587 6.919143 0.064265 2.025235 0.999394 27.197064 75.933471 0.638072 0.411084 -1.076122 0.015842 0.025628 0.042455 0.052059 0.008586 -0.001201 -0.011155 0.013065 -0.027673 -0.017930 0.000906 0.017025 11.485319 10.764170 -0.760413 -0.695602 7.582206 5.158730 16.109581 0.004113 37 C 3.461625 8.460218 20.453355 -0.164826 35.296859 0.45778551E+03 0.10937776E+05 9.439786 7.220734 -0.020637 1.958780 0.999509 30.295056 88.735583 0.600216 0.427102 -1.054056 0.006776 0.004188 0.008272 0.011484 0.005729 0.021980 -0.024048 -0.000186 -0.078372 -0.046012 0.018729 0.027282 10.920797 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7.410064 -0.138325 1.919502 0.999169 30.835830 91.691648 0.584823 0.433007 -1.047570 0.003876 0.001647 -0.022631 0.023020 -0.009099 -0.027029 -0.000625 -0.037823 -0.070664 -0.044068 0.010585 0.033482 11.439437 13.414224 1.544461 4.221976 6.979908 -2.555242 13.924178 0.004488 44 C 4.274665 4.915226 1.116795 -0.108175 32.473074 0.43765845E+03 0.10352716E+05 8.960041 7.072318 0.011354 1.977739 0.999603 29.608903 86.639853 0.604182 0.428568 -1.051861 -0.025561 -0.007319 0.009921 0.028378 0.005263 -0.001746 0.011695 0.008885 -0.053101 -0.023117 0.006930 0.016187 9.956749 10.244062 1.212075 1.023722 7.193591 -3.664187 12.432593 0.000965 45 C 3.773225 5.209454 21.985301 -0.132332 33.916232 0.45220274E+03 0.10775744E+05 9.209401 7.181559 0.020619 1.983198 0.999067 29.714536 87.037062 0.600975 0.427696 -1.053255 -0.010270 -0.003607 0.010236 0.014942 0.003287 -0.015310 0.000918 -0.006837 0.023034 -0.017455 0.000157 0.017298 10.329782 12.548080 1.599935 2.625185 7.116780 -2.591283 11.324486 0.000326 46 C 1.653860 4.170000 0.472405 0.089312 33.298438 0.39954226E+03 0.91673327E+04 9.079158 6.725013 -0.059218 2.000066 0.999292 26.126859 73.423485 0.628885 0.424478 -1.062539 -0.007391 -0.009318 0.012415 0.017192 0.000723 0.016336 -0.001215 0.019096 0.021441 -0.013611 -0.009300 0.022911 10.600600 12.976893 1.691393 3.660812 6.553970 -2.523344 12.270937 0.000817 47 C 3.319926 1.522132 7.376993 0.619658 24.341011 0.24498601E+03 0.50339511E+04 7.695734 5.540109 0.048635 2.077292 0.999433 21.831277 60.371617 0.634471 0.469815 -1.023609 0.010603 0.007416 -0.071376 0.072540 -0.027043 -0.012773 0.074424 -0.085981 -0.112181 -0.077305 -0.030976 0.108281 9.218692 9.881784 0.384956 0.791378 5.718228 -3.329993 12.056063 0.018045 48 C 3.254579 0.926005 8.760829 -0.025856 36.510456 0.43672201E+03 0.10197892E+05 9.492591 6.919144 0.064264 2.025234 0.999394 27.197069 75.933500 0.638072 0.411084 -1.076122 -0.015842 -0.025628 0.042455 0.052059 0.008586 0.001201 0.011155 0.013065 -0.027673 -0.017930 0.000905 0.017025 11.485323 10.764174 -0.760414 0.695602 7.582208 -5.158732 16.109586 0.004111 49 C 4.408290 0.565170 9.400355 -0.164826 35.296864 0.45778557E+03 0.10937778E+05 9.439788 7.220735 -0.020638 1.958780 0.999509 30.295061 88.735608 0.600215 0.427102 -1.054056 -0.006776 -0.004188 0.008272 0.011484 0.005728 -0.021980 0.024048 -0.000186 -0.078372 -0.046012 0.018729 0.027282 10.920799 10.064040 -1.369691 2.129719 8.248407 -5.066295 14.449951 0.003268 50 C 4.384552 0.055867 10.720968 0.087032 33.475924 0.41170315E+03 0.95222870E+04 9.129480 6.849484 -0.118355 1.979387 0.999353 26.380148 74.556709 0.619707 0.427329 -1.060221 0.013616 0.000152 -0.007766 0.015676 -0.006368 0.010885 -0.014013 0.016306 0.052345 -0.022174 -0.005689 0.027863 10.671081 10.674518 -1.712173 2.126787 7.923940 -4.990709 13.414786 0.001017 51 C 2.021602 0.826726 9.431746 -0.114022 32.048271 0.43230578E+03 0.10178667E+05 8.811695 6.995775 0.060031 1.987968 0.999689 29.590009 85.940854 0.612765 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0.43371563E+03 0.10112306E+05 9.618216 6.885659 0.104640 2.038731 0.999373 27.123258 75.721007 0.640831 0.409937 -1.076651 -0.003585 0.014198 0.046807 0.049044 0.009238 0.000814 0.005406 -0.012049 -0.031536 -0.012002 -0.005241 0.017242 11.646763 12.152294 1.303940 -3.243179 7.082336 3.694359 15.705658 -0.002495 55 C 5.970067 3.868011 9.304415 -0.164052 37.414194 0.47553318E+03 0.11501853E+05 9.890291 7.410066 -0.138326 1.919501 0.999169 30.835840 91.691690 0.584823 0.433007 -1.047569 0.003876 0.001647 0.022631 0.023020 -0.009099 0.027029 0.000626 -0.037823 -0.070664 -0.044068 0.010585 0.033482 11.439441 13.414228 1.544462 -4.221977 6.979911 2.555243 13.924184 0.004485 56 C 0.511015 4.915226 9.936205 -0.108175 32.473081 0.43765858E+03 0.10352720E+05 8.960043 7.072319 0.011354 1.977739 0.999603 29.608904 86.639861 0.604182 0.428568 -1.051861 -0.025561 -0.007320 -0.009921 0.028379 0.005263 0.001746 -0.011695 0.008885 -0.053101 -0.023117 0.006930 0.016187 9.956751 10.244063 1.212075 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0.033482 11.439436 13.414222 1.544461 4.221976 6.979908 -2.555242 13.924178 0.004492 68 C -0.168400 4.110162 20.989205 -0.108175 32.473087 0.43765869E+03 0.10352723E+05 8.960043 7.072319 0.011355 1.977739 0.999603 29.608908 86.639863 0.604182 0.428568 -1.051861 0.025561 0.007320 -0.009920 0.028379 0.005263 -0.001747 0.011695 0.008886 -0.053101 -0.023117 0.006930 0.016187 9.956751 10.244062 1.212075 1.023722 7.193593 -3.664189 12.432598 0.000969 69 C 0.333040 3.815934 0.120699 -0.132332 33.916224 0.45220257E+03 0.10775739E+05 9.209399 7.181557 0.020618 1.983198 0.999067 29.714532 87.037050 0.600975 0.427696 -1.053255 0.010270 0.003607 -0.010236 0.014941 0.003287 -0.015310 0.000919 -0.006837 0.023035 -0.017455 0.000157 0.017298 10.329781 12.548078 1.599935 2.625183 7.116779 -2.591284 11.324485 0.000321 70 C 2.452405 4.855388 21.633595 0.089312 33.298438 0.39954225E+03 0.91673323E+04 9.079158 6.725013 -0.059217 2.000066 0.999292 26.126859 73.423481 0.628885 0.424478 -1.062539 0.007391 0.009318 -0.012415 0.017192 0.000723 0.016336 -0.001215 0.019096 0.021441 -0.013611 -0.009300 0.022912 10.600599 12.976891 1.691393 3.660812 6.553970 -2.523344 12.270936 0.000814 71 C 0.786339 7.503256 14.729007 0.619658 24.341004 0.24498592E+03 0.50339491E+04 7.695733 5.540108 0.048635 2.077292 0.999433 21.831275 60.371614 0.634471 0.469815 -1.023609 -0.010603 -0.007416 0.071376 0.072540 -0.027043 -0.012773 0.074424 -0.085981 -0.112181 -0.077305 -0.030976 0.108282 9.218690 9.881782 0.384955 0.791378 5.718227 -3.329991 12.056060 0.018043 72 C 0.851686 8.099383 13.345171 -0.025857 36.510495 0.43672258E+03 0.10197908E+05 9.492596 6.919148 0.064264 2.025234 0.999394 27.197085 75.933545 0.638072 0.411084 -1.076122 0.015842 0.025628 -0.042455 0.052059 0.008586 0.001201 0.011155 0.013065 -0.027672 -0.017930 0.000905 0.017025 11.485330 10.764178 -0.760413 0.695602 7.582213 -5.158737 16.109599 0.004116 73 C -0.302025 8.460218 12.705645 -0.164826 35.296857 0.45778553E+03 0.10937777E+05 9.439786 7.220734 -0.020639 1.958780 0.999509 30.295060 88.735605 0.600215 0.427102 -1.054056 0.006776 0.004188 -0.008272 0.011484 0.005729 -0.021980 0.024048 -0.000186 -0.078372 -0.046012 0.018729 0.027283 10.920797 10.064036 -1.369689 2.129716 8.248405 -5.066293 14.449948 0.003265 74 C -0.278287 8.969521 11.385032 0.087031 33.475965 0.41170379E+03 0.95223047E+04 9.129485 6.849488 -0.118354 1.979387 0.999353 26.380164 74.556753 0.619707 0.427329 -1.060222 -0.013616 -0.000152 0.007766 0.015676 -0.006368 0.010885 -0.014013 0.016306 0.052345 -0.022174 -0.005689 0.027863 10.671088 10.674525 -1.712175 2.126789 7.923944 -4.990713 13.414795 0.001019 75 C 2.084663 8.198662 12.674254 -0.114014 32.048079 0.43230247E+03 0.10178567E+05 8.811651 6.995741 0.060041 1.987972 0.999689 29.589903 85.940400 0.612768 0.424533 -1.056011 -0.026321 0.010670 0.000014 0.028402 -0.005780 0.014060 0.008632 0.021969 -0.043869 -0.024692 0.000971 0.023721 9.718449 10.466220 -0.539889 -0.228363 6.727832 -3.572720 11.961293 0.001005 76 C 1.968612 0.352893 10.710357 -0.144703 32.924616 0.43045759E+03 0.10080568E+05 8.849420 6.885341 0.267310 2.055185 0.999808 29.240420 83.507295 0.633286 0.413002 -1.067919 0.013509 -0.000512 -0.003134 0.013878 0.002167 -0.021982 0.000913 0.023451 -0.005069 -0.018223 -0.010364 0.028587 9.920075 11.142490 -1.411872 1.439753 7.155075 -3.816169 11.462659 0.000543 77 O 4.478217 5.724623 15.344217 -0.602852 44.673702 0.62313471E+03 0.15552293E+05 9.995390 7.707851 0.029858 2.047344 0.995163 28.738690 77.123967 0.686401 0.357533 -1.139468 -0.017492 0.032178 -0.062825 0.072722 0.007575 0.047155 0.017493 -0.087637 -0.060441 -0.074851 0.012737 0.062114 11.799179 12.191048 2.033924 3.870307 7.641944 4.226984 15.564545 0.068474 78 O 2.640114 4.702137 14.721712 -0.534447 28.339742 0.43522617E+03 0.99251872E+04 7.269154 6.368629 0.693948 2.277715 0.998697 26.844198 68.746904 0.768554 0.349469 -1.146572 0.009831 -0.003209 -0.037772 0.039162 -0.014843 -0.011993 -0.034981 -0.002487 -0.185958 -0.076008 0.026252 0.049756 7.807169 10.230685 0.658774 -2.009961 5.649286 0.728157 7.541535 0.029878 79 O 3.419720 7.157042 18.024348 -0.566127 37.070465 0.50790711E+03 0.12024311E+05 8.726131 6.912187 0.377923 2.181168 0.996347 27.182944 70.654967 0.733419 0.352759 -1.145246 0.016462 0.056971 0.000312 0.059302 0.013792 0.034046 -0.040017 0.002766 -0.104494 -0.071568 0.031201 0.040367 9.976761 12.186360 2.985451 4.055739 6.889301 2.674501 10.854621 0.050347 80 O -1.902739 7.407407 17.794225 -0.547303 33.210174 0.46278344E+03 0.10715119E+05 8.148115 6.598310 0.370923 2.184024 0.996488 26.822143 69.177444 0.749839 0.352792 -1.144047 -0.018112 0.032347 0.001904 0.037121 -0.032994 -0.036187 -0.043404 0.007239 -0.044954 -0.077085 0.035918 0.041168 9.376517 11.100036 -1.835214 -4.729515 6.124441 2.163861 10.905073 0.051177 81 O 3.391698 3.300765 4.291217 -0.602851 44.673601 0.62313310E+03 0.15552242E+05 9.995374 7.707840 0.029859 2.047345 0.995163 28.738655 77.123835 0.686401 0.357533 -1.139469 0.017492 -0.032178 -0.062825 0.072721 0.007574 -0.047155 -0.017493 -0.087637 -0.060440 -0.074851 0.012737 0.062113 11.799159 12.191025 2.033920 -3.870299 7.641933 -4.226977 15.564520 0.068475 82 O 5.229801 4.323251 3.668712 -0.534446 28.339688 0.43522516E+03 0.99251578E+04 7.269143 6.368620 0.693953 2.277717 0.998697 26.844178 68.746818 0.768555 0.349468 -1.146572 -0.009831 0.003209 -0.037772 0.039162 -0.014843 0.011993 0.034981 -0.002487 -0.185957 -0.076008 0.026252 0.049756 7.807156 10.230667 0.658773 2.009957 5.649278 -0.728155 7.541523 0.029879 83 O 4.450195 1.868346 6.971348 -0.566126 37.070464 0.50790708E+03 0.12024310E+05 8.726131 6.912186 0.377923 2.181168 0.996347 27.182943 70.654966 0.733419 0.352759 -1.145246 -0.016462 -0.056971 0.000311 0.059302 0.013792 -0.034046 0.040017 0.002766 -0.104493 -0.071568 0.031201 0.040367 9.976760 12.186359 2.985451 -4.055739 6.889300 -2.674501 10.854621 0.050349 84 O 2.245354 1.617981 6.741225 -0.547302 33.210167 0.46278332E+03 0.10715115E+05 8.148112 6.598307 0.370926 2.184024 0.996488 26.822146 69.177442 0.749840 0.352792 -1.144047 0.018112 -0.032347 0.001905 0.037121 -0.032994 0.036187 0.043403 0.007240 -0.044954 -0.077085 0.035917 0.041168 9.376513 11.100032 -1.835213 4.729513 6.124438 -2.163860 10.905069 0.051176 85 O -0.371952 3.300765 6.761783 -0.602850 44.673606 0.62313319E+03 0.15552244E+05 9.995374 7.707840 0.029860 2.047346 0.995163 28.738659 77.123844 0.686401 0.357533 -1.139469 0.017492 -0.032178 0.062825 0.072721 0.007574 0.047155 0.017493 -0.087637 -0.060440 -0.074851 0.012737 0.062113 11.799159 12.191025 2.033920 3.870299 7.641933 4.226977 15.564519 0.068476 86 O 1.466151 4.323251 7.384288 -0.534446 28.339720 0.43522576E+03 0.99251754E+04 7.269149 6.368626 0.693950 2.277716 0.998697 26.844190 68.746870 0.768554 0.349469 -1.146572 -0.009831 0.003209 0.037772 0.039162 -0.014843 -0.011993 -0.034981 -0.002487 -0.185958 -0.076008 0.026252 0.049756 7.807163 10.230677 0.658773 -2.009960 5.649283 0.728156 7.541530 0.029878 87 O 0.686545 1.868346 4.081652 -0.566127 37.070455 0.50790694E+03 0.12024306E+05 8.726130 6.912186 0.377923 2.181168 0.996347 27.182937 70.654951 0.733419 0.352759 -1.145246 -0.016462 -0.056971 -0.000312 0.059302 0.013792 0.034046 -0.040017 0.002765 -0.104494 -0.071568 0.031201 0.040368 9.976759 12.186358 2.985451 4.055738 6.889300 2.674501 10.854620 0.050347 88 O 6.009004 1.617981 4.311775 -0.547302 33.210170 0.46278338E+03 0.10715117E+05 8.148113 6.598307 0.370927 2.184025 0.996488 26.822149 69.177451 0.749840 0.352792 -1.144047 0.018112 -0.032346 -0.001905 0.037121 -0.032994 -0.036187 -0.043403 0.007240 -0.044954 -0.077085 0.035918 0.041168 9.376513 11.100033 -1.835213 -4.729513 6.124438 2.163860 10.905068 0.051177 89 O 0.714567 5.724623 17.814783 -0.602851 44.673674 0.62313426E+03 0.15552278E+05 9.995385 7.707847 0.029859 2.047345 0.995163 28.738682 77.123930 0.686401 0.357533 -1.139469 -0.017492 0.032178 0.062825 0.072721 0.007575 -0.047155 -0.017493 -0.087637 -0.060440 -0.074851 0.012737 0.062114 11.799173 12.191040 2.033923 -3.870305 7.641940 -4.226982 15.564537 0.068476 90 O -1.123536 4.702137 18.437288 -0.534447 28.339741 0.43522615E+03 0.99251867E+04 7.269154 6.368629 0.693948 2.277715 0.998697 26.844196 68.746900 0.768554 0.349469 -1.146572 0.009831 -0.003209 0.037772 0.039162 -0.014843 0.011993 0.034981 -0.002487 -0.185959 -0.076008 0.026252 0.049756 7.807169 10.230685 0.658774 2.009961 5.649286 -0.728157 7.541536 0.029878 91 O -0.343930 7.157042 15.134652 -0.566127 37.070487 0.50790744E+03 0.12024321E+05 8.726136 6.912190 0.377921 2.181167 0.996347 27.182947 70.654992 0.733419 0.352759 -1.145246 0.016462 0.056971 -0.000311 0.059302 0.013792 -0.034046 0.040017 0.002766 -0.104493 -0.071568 0.031201 0.040368 9.976767 12.186368 2.985453 -4.055742 6.889305 -2.674504 10.854628 0.050349 92 O 1.860911 7.407407 15.364775 -0.547303 33.210194 0.46278376E+03 0.10715128E+05 8.148119 6.598312 0.370924 2.184024 0.996488 26.822152 69.177477 0.749839 0.352792 -1.144047 -0.018112 0.032347 -0.001905 0.037121 -0.032994 0.036187 0.043404 0.007240 -0.044955 -0.077085 0.035918 0.041168 9.376520 11.100042 -1.835215 4.729517 6.124443 -2.163862 10.905076 0.051176 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 20.000003 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= 53348 The rms potential error without charges in kcal/mol is= 4.49198 The rms potential error with partial charges in kcal/mol is= 1.72089 The RRMSE value at monopole order= 0.38310 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.73400 The RRMSE value at monopole order with cloud penetration is= 0.38602 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.56036 The RRMSE value at dipole order= 0.12475 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.56439 The RRMSE value at dipole order with cloud penetration= 0.12564 ****************************************************** 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.