304 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.064400 0.000000 0.000000 }, { 0.000000 16.775800 0.000000 }, { 0.000000 0.000000 22.431700 }] Zn 1.037177 0.990275 11.412352 0.836940 Zn 10.027223 7.397625 11.412352 0.836940 Zn 1.037177 15.785525 22.235198 0.836940 Zn 10.027223 9.378175 22.235198 0.836940 Zn 10.027223 15.785525 11.019348 0.836940 Zn 1.037177 9.378175 11.019348 0.836940 Zn 10.027223 0.990275 0.196502 0.836940 Zn 1.037177 7.397625 0.196502 0.836940 H 3.647933 5.078035 12.635777 0.127489 H 4.641516 9.562206 17.467565 0.131985 H 2.188538 10.973051 14.302452 0.138944 H 1.750388 12.283241 17.000985 0.131230 H 4.553001 13.920559 15.572086 0.131388 H 0.614074 11.365604 18.784306 0.112496 H 5.794426 2.133882 11.018451 0.134199 H 3.875859 0.910926 10.874888 0.093122 H 3.472009 15.388441 14.120755 0.113423 H 3.505202 8.652958 19.239669 0.110572 H 1.772517 3.739326 12.460809 0.103392 H 1.107546 12.425835 12.887012 0.111235 H 7.416467 3.309865 12.635777 0.127489 H 6.422884 15.601494 17.467565 0.131985 H 8.875862 14.190649 14.302452 0.138944 H 9.314012 12.880459 17.000985 0.131229 H 6.511399 11.243141 15.572086 0.131388 H 10.450326 13.798095 18.784306 0.112496 H 5.269974 6.254018 11.018451 0.134199 H 7.188541 7.476974 10.874888 0.093122 H 7.592391 9.775259 14.120755 0.113423 H 7.559198 16.510742 19.239669 0.110572 H 9.291883 4.648574 12.460809 0.103392 H 9.956854 12.737865 12.887012 0.111235 H 3.647933 11.697765 21.011773 0.127489 H 4.641516 7.213594 16.179985 0.131985 H 2.188538 5.802749 19.345098 0.138944 H 1.750388 4.492559 16.646565 0.131230 H 4.553001 2.855241 18.075464 0.131388 H 0.614074 5.410195 14.863244 0.112496 H 5.794426 14.641918 0.197399 0.134199 H 3.875859 15.864874 0.340962 0.093121 H 3.472009 1.387359 19.526795 0.113424 H 3.505202 8.122842 14.407881 0.110572 H 1.772517 13.036474 21.186741 0.103392 H 1.107546 4.349965 20.760538 0.111235 H 7.416467 13.465935 21.011773 0.127489 H 6.422884 1.174306 16.179985 0.131985 H 8.875862 2.585151 19.345098 0.138944 H 9.314012 3.895341 16.646565 0.131229 H 6.511399 5.532659 18.075464 0.131388 H 10.450326 2.977704 14.863244 0.112496 H 5.269974 10.521782 0.197399 0.134199 H 7.188541 9.298826 0.340962 0.093122 H 7.592391 7.000541 19.526795 0.113424 H 7.559198 0.265058 14.407881 0.110572 H 9.291883 12.127226 21.186741 0.103392 H 9.956854 4.037935 20.760538 0.111235 H 7.416467 11.697765 9.795923 0.127489 H 6.422884 7.213594 4.964135 0.131985 H 8.875862 5.802749 8.129248 0.138944 H 9.314012 4.492559 5.430715 0.131230 H 6.511399 2.855241 6.859614 0.131388 H 10.450326 5.410195 3.647394 0.112496 H 5.269974 14.641918 11.413249 0.134199 H 7.188541 15.864874 11.556812 0.093122 H 7.592391 1.387359 8.310945 0.113423 H 7.559198 8.122842 3.192031 0.110572 H 9.291883 13.036474 9.970891 0.103392 H 9.956854 4.349965 9.544688 0.111235 H 3.647933 13.465935 9.795923 0.127489 H 4.641516 1.174306 4.964135 0.131985 H 2.188538 2.585151 8.129248 0.138944 H 1.750388 3.895341 5.430715 0.131229 H 4.553001 5.532659 6.859614 0.131388 H 0.614074 2.977704 3.647394 0.112496 H 5.794426 10.521782 11.413249 0.134199 H 3.875859 9.298826 11.556812 0.093122 H 3.472009 7.000541 8.310945 0.113423 H 3.505202 0.265058 3.192031 0.110572 H 1.772517 12.127226 9.970891 0.103392 H 1.107546 4.037935 9.544688 0.111235 H 7.416467 5.078035 1.419927 0.127489 H 6.422884 9.562206 6.251715 0.131985 H 8.875862 10.973051 3.086602 0.138944 H 9.314012 12.283241 5.785135 0.131230 H 6.511399 13.920559 4.356236 0.131388 H 10.450326 11.365604 7.568456 0.112496 H 5.269974 2.133882 22.234301 0.134199 H 7.188541 0.910926 22.090738 0.093122 H 7.592391 15.388441 2.904905 0.113424 H 7.559198 8.652958 8.023819 0.110572 H 9.291883 3.739326 1.244959 0.103392 H 9.956854 12.425835 1.671162 0.111235 H 3.647933 3.309865 1.419927 0.127489 H 4.641516 15.601494 6.251715 0.131985 H 2.188538 14.190649 3.086602 0.138944 H 1.750388 12.880459 5.785135 0.131229 H 4.553001 11.243141 4.356236 0.131388 H 0.614074 13.798095 7.568456 0.112496 H 5.794426 6.254018 22.234301 0.134199 H 3.875859 7.476974 22.090738 0.093122 H 3.472009 9.775259 2.904905 0.113424 H 3.505202 16.510742 8.023819 0.110572 H 1.772517 4.648574 1.244959 0.103392 H 1.107546 12.737865 1.671162 0.111235 C 3.719851 4.225824 12.267897 -0.183406 C 3.828282 9.927918 17.732259 -0.227640 C 2.426423 11.872234 14.286750 -0.213466 C 2.101130 11.551816 17.456349 -0.236092 C 3.842666 13.628660 15.044941 -0.218343 C 1.158443 9.312247 20.325363 0.603087 C 3.314894 11.001570 17.070524 0.292178 C 1.426201 10.996537 18.517368 -0.079517 C 4.987832 2.491206 11.312306 -0.184066 C 3.831602 1.764814 11.242768 0.102398 C 3.192079 14.502679 14.176834 -0.091475 C 1.370879 15.047893 12.555022 0.602053 C 3.415580 12.333568 15.107750 0.276084 C 1.930738 9.902755 19.199292 -0.063168 C 2.143174 14.074896 13.402941 -0.047678 C 3.145609 9.382705 18.791035 -0.085255 C 4.926977 3.776233 11.832722 0.122096 C 2.592389 3.415553 12.166954 0.113847 C 1.785794 12.737865 13.441075 -0.085157 C 7.344549 4.162076 12.267897 -0.183406 C 7.236118 15.235782 17.732259 -0.227640 C 8.637977 13.291466 14.286750 -0.213466 C 8.963270 13.611884 17.456349 -0.236092 C 7.221734 11.535040 15.044941 -0.218343 C 9.905957 15.851453 20.325363 0.603087 C 7.749506 14.162130 17.070524 0.292178 C 9.638199 14.167163 18.517368 -0.079517 C 6.076568 5.896694 11.312306 -0.184066 C 7.232798 6.623086 11.242768 0.102398 C 7.872321 10.661021 14.176834 -0.091475 C 9.693521 10.115807 12.555022 0.602053 C 7.648820 12.830132 15.107750 0.276084 C 9.133662 15.260945 19.199292 -0.063168 C 8.921226 11.088804 13.402941 -0.047678 C 7.918791 15.780995 18.791035 -0.085255 C 6.137423 4.611667 11.832722 0.122097 C 8.472011 4.972347 12.166954 0.113847 C 9.278606 12.425835 13.441075 -0.085157 C 3.719851 12.549976 21.379653 -0.183406 C 3.828282 6.847882 15.915291 -0.227640 C 2.426423 4.903566 19.360800 -0.213466 C 2.101130 5.223984 16.191201 -0.236092 C 3.842666 3.147140 18.602609 -0.218343 C 1.158443 7.463553 13.322187 0.603087 C 3.314894 5.774230 16.577026 0.292178 C 1.426201 5.779263 15.130182 -0.079517 C 4.987832 14.284594 22.335244 -0.184066 C 3.831602 15.010986 -0.026918 0.102398 C 3.192079 2.273121 19.470716 -0.091476 C 1.370879 1.727907 21.092528 0.602053 C 3.415580 4.442232 18.539800 0.276084 C 1.930738 6.873045 14.448258 -0.063169 C 2.143174 2.700904 20.244609 -0.047677 C 3.145609 7.393095 14.856515 -0.085255 C 4.926977 12.999567 21.814828 0.122096 C 2.592389 13.360247 21.480596 0.113847 C 1.785794 4.037935 20.206475 -0.085157 C 7.344549 12.613724 21.379653 -0.183406 C 7.236118 1.540018 15.915291 -0.227640 C 8.637977 3.484334 19.360800 -0.213466 C 8.963270 3.163916 16.191201 -0.236092 C 7.221734 5.240760 18.602609 -0.218343 C 9.905957 0.924347 13.322187 0.603087 C 7.749506 2.613670 16.577026 0.292178 C 9.638199 2.608637 15.130182 -0.079517 C 6.076568 10.879106 22.335244 -0.184066 C 7.232798 10.152714 -0.026918 0.102398 C 7.872321 6.114779 19.470716 -0.091476 C 9.693521 6.659993 21.092528 0.602053 C 7.648820 3.945668 18.539800 0.276084 C 9.133662 1.514855 14.448258 -0.063169 C 8.921226 5.686996 20.244609 -0.047678 C 7.918791 0.994805 14.856515 -0.085255 C 6.137423 12.164133 21.814828 0.122097 C 8.472011 11.803453 21.480596 0.113847 C 9.278606 4.349965 20.206475 -0.085157 C 7.344549 12.549976 10.163803 -0.183406 C 7.236118 6.847882 4.699441 -0.227640 C 8.637977 4.903566 8.144950 -0.213466 C 8.963270 5.223984 4.975351 -0.236092 C 7.221734 3.147140 7.386759 -0.218343 C 9.905957 7.463553 2.106337 0.603087 C 7.749506 5.774230 5.361176 0.292178 C 9.638199 5.779263 3.914332 -0.079517 C 6.076568 14.284594 11.119394 -0.184067 C 7.232798 15.010986 11.188932 0.102398 C 7.872321 2.273121 8.254866 -0.091475 C 9.693521 1.727907 9.876678 0.602053 C 7.648820 4.442232 7.323950 0.276084 C 9.133662 6.873045 3.232408 -0.063168 C 8.921226 2.700904 9.028759 -0.047678 C 7.918791 7.393095 3.640665 -0.085255 C 6.137423 12.999567 10.598978 0.122096 C 8.472011 13.360247 10.264746 0.113847 C 9.278606 4.037935 8.990625 -0.085157 C 3.719851 12.613724 10.163803 -0.183406 C 3.828282 1.540018 4.699441 -0.227640 C 2.426423 3.484334 8.144950 -0.213466 C 2.101130 3.163916 4.975351 -0.236092 C 3.842666 5.240760 7.386759 -0.218344 C 1.158443 0.924347 2.106337 0.603087 C 3.314894 2.613670 5.361176 0.292178 C 1.426201 2.608637 3.914332 -0.079517 C 4.987832 10.879106 11.119394 -0.184067 C 3.831602 10.152714 11.188932 0.102398 C 3.192079 6.114779 8.254866 -0.091475 C 1.370879 6.659993 9.876678 0.602053 C 3.415580 3.945668 7.323950 0.276084 C 1.930738 1.514855 3.232408 -0.063168 C 2.143174 5.686996 9.028759 -0.047678 C 3.145609 0.994805 3.640665 -0.085255 C 4.926977 12.164133 10.598978 0.122097 C 2.592389 11.803453 10.264746 0.113848 C 1.785794 4.349965 8.990625 -0.085157 C 7.344549 4.225824 1.052047 -0.183406 C 7.236118 9.927918 6.516409 -0.227640 C 8.637977 11.872234 3.070900 -0.213466 C 8.963270 11.551816 6.240499 -0.236092 C 7.221734 13.628660 3.829091 -0.218343 C 9.905957 9.312247 9.109513 0.603087 C 7.749506 11.001570 5.854674 0.292178 C 9.638199 10.996537 7.301518 -0.079517 C 6.076568 2.491206 0.096456 -0.184066 C 7.232798 1.764814 0.026918 0.102398 C 7.872321 14.502679 2.960984 -0.091476 C 9.693521 15.047893 1.339172 0.602053 C 7.648820 12.333568 3.891900 0.276084 C 9.133662 9.902755 7.983442 -0.063169 C 8.921226 14.074896 2.187091 -0.047677 C 7.918791 9.382705 7.575185 -0.085255 C 6.137423 3.776233 0.616872 0.122096 C 8.472011 3.415553 0.951104 0.113847 C 9.278606 12.737865 2.225225 -0.085157 C 3.719851 4.162076 1.052047 -0.183406 C 3.828282 15.235782 6.516409 -0.227640 C 2.426423 13.291466 3.070900 -0.213466 C 2.101130 13.611884 6.240499 -0.236092 C 3.842666 11.535040 3.829091 -0.218343 C 1.158443 15.851453 9.109513 0.603087 C 3.314894 14.162130 5.854674 0.292178 C 1.426201 14.167163 7.301518 -0.079517 C 4.987832 5.896694 0.096456 -0.184066 C 3.831602 6.623086 0.026918 0.102398 C 3.192079 10.661021 2.960984 -0.091476 C 1.370879 10.115807 1.339172 0.602053 C 3.415580 12.830132 3.891900 0.276084 C 1.930738 15.260945 7.983442 -0.063169 C 2.143174 11.088804 2.187091 -0.047678 C 3.145609 15.780995 7.575185 -0.085255 C 4.926977 4.611667 0.616872 0.122097 C 2.592389 4.972347 0.951104 0.113848 C 1.785794 12.425835 2.225225 -0.085157 N 2.657669 2.192597 11.662241 -0.186826 N 8.406731 6.195303 11.662241 -0.186826 N 2.657669 14.583203 21.985309 -0.186826 N 8.406731 10.580497 21.985309 -0.186826 N 8.406731 14.583203 10.769459 -0.186826 N 2.657669 10.580497 10.769459 -0.186826 N 8.406731 2.192597 0.446391 -0.186826 N 2.657669 6.195303 0.446391 -0.186826 O 1.659660 8.312409 20.910831 -0.577513 O 1.847755 16.192002 12.411460 -0.566372 O 0.067493 9.837329 20.613386 -0.552632 O 0.278823 14.655339 12.081265 -0.547140 O 4.052890 11.486390 16.013991 -0.242411 O 9.404740 0.075491 20.910831 -0.577513 O 9.216645 8.971698 12.411460 -0.566372 O 10.996907 15.326371 20.613386 -0.552632 O 10.785577 10.508361 12.081265 -0.547140 O 7.011510 13.677310 16.013991 -0.242411 O 1.659660 8.463391 12.736719 -0.577513 O 1.847755 0.583798 21.236090 -0.566372 O 0.067493 6.938471 13.034164 -0.552632 O 0.278823 2.120461 21.566285 -0.547140 O 4.052890 5.289410 17.633559 -0.242411 O 9.404740 16.700309 12.736719 -0.577513 O 9.216645 7.804102 21.236090 -0.566372 O 10.996907 1.449429 13.034164 -0.552632 O 10.785577 6.267439 21.566285 -0.547140 O 7.011510 3.098490 17.633559 -0.242411 O 9.404740 8.463391 1.520869 -0.577513 O 9.216645 0.583798 10.020240 -0.566372 O 10.996907 6.938471 1.818314 -0.552632 O 10.785577 2.120461 10.350435 -0.547140 O 7.011510 5.289410 6.417709 -0.242411 O 1.659660 16.700309 1.520869 -0.577513 O 1.847755 7.804102 10.020240 -0.566372 O 0.067493 1.449429 1.818314 -0.552632 O 0.278823 6.267439 10.350435 -0.547140 O 4.052890 3.098490 6.417709 -0.242411 O 9.404740 8.312409 9.694981 -0.577513 O 9.216645 16.192002 1.195610 -0.566372 O 10.996907 9.837329 9.397536 -0.552632 O 10.785577 14.655339 0.865415 -0.547140 O 7.011510 11.486390 4.798141 -0.242411 O 1.659660 0.075491 9.694981 -0.577513 O 1.847755 8.971698 1.195610 -0.566372 O 0.067493 15.326371 9.397536 -0.552632 O 0.278823 10.508361 0.865415 -0.547140 O 4.052890 13.677310 4.798141 -0.242411 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 Zn 1.037177 0.990275 11.412352 0.836940 99.686820 0.19092948E+04 0.61153532E+05 18.055461 14.741840 0.312761 1.954390 0.995963 47.224013 129.961905 0.448018 0.426837 -1.123835 0.009176 0.016112 0.000996 0.018568 -0.078776 -0.022935 -0.011186 -0.039320 0.141856 -0.108830 0.048310 0.060520 21.618227 23.109647 0.063632 -0.938121 22.137000 -1.958678 19.608035 -0.000002 2 Zn 10.027223 7.397625 11.412352 0.836940 99.686822 0.19092949E+04 0.61153535E+05 18.055462 14.741840 0.312761 1.954390 0.995963 47.224014 129.961909 0.448018 0.426837 -1.123835 -0.009176 -0.016112 0.000996 0.018568 -0.078776 0.022935 0.011186 -0.039320 0.141856 -0.108830 0.048310 0.060520 21.618228 23.109647 0.063632 0.938121 22.137001 1.958679 19.608035 -0.000002 3 Zn 1.037177 15.785525 22.235198 0.836940 99.686822 0.19092949E+04 0.61153535E+05 18.055461 14.741840 0.312761 1.954390 0.995963 47.224014 129.961909 0.448018 0.426837 -1.123835 0.009176 -0.016112 -0.000996 0.018568 0.078776 0.022935 -0.011186 -0.039320 0.141856 -0.108830 0.048310 0.060520 21.618228 23.109647 -0.063632 0.938120 22.137001 -1.958679 19.608035 -0.000002 4 Zn 10.027223 9.378175 22.235198 0.836940 99.686819 0.19092948E+04 0.61153531E+05 18.055462 14.741840 0.312761 1.954390 0.995963 47.224013 129.961907 0.448018 0.426837 -1.123835 -0.009176 0.016112 -0.000996 0.018568 0.078776 -0.022935 0.011186 -0.039320 0.141856 -0.108830 0.048310 0.060520 21.618228 23.109647 -0.063632 -0.938121 22.137001 1.958679 19.608036 -0.000002 5 Zn 10.027223 15.785525 11.019348 0.836940 99.686819 0.19092948E+04 0.61153531E+05 18.055461 14.741840 0.312761 1.954390 0.995963 47.224013 129.961905 0.448018 0.426837 -1.123835 -0.009176 -0.016112 -0.000996 0.018568 -0.078776 -0.022935 -0.011186 -0.039320 0.141856 -0.108830 0.048310 0.060520 21.618227 23.109647 0.063632 -0.938121 22.137000 -1.958678 19.608035 -0.000002 6 Zn 1.037177 9.378175 11.019348 0.836940 99.686817 0.19092947E+04 0.61153528E+05 18.055461 14.741840 0.312761 1.954390 0.995963 47.224012 129.961904 0.448018 0.426837 -1.123835 0.009176 0.016112 -0.000996 0.018568 -0.078776 0.022935 0.011186 -0.039320 0.141856 -0.108830 0.048310 0.060520 21.618228 23.109647 0.063632 0.938121 22.137000 1.958679 19.608035 -0.000002 7 Zn 10.027223 0.990275 0.196502 0.836940 99.686821 0.19092948E+04 0.61153533E+05 18.055461 14.741840 0.312761 1.954390 0.995963 47.224013 129.961904 0.448018 0.426837 -1.123835 -0.009176 0.016112 0.000996 0.018568 0.078776 0.022935 -0.011186 -0.039320 0.141856 -0.108830 0.048310 0.060520 21.618227 23.109647 -0.063632 0.938121 22.137000 -1.958679 19.608035 -0.000002 8 Zn 1.037177 7.397625 0.196502 0.836940 99.686822 0.19092948E+04 0.61153534E+05 18.055461 14.741840 0.312761 1.954390 0.995963 47.224014 129.961908 0.448018 0.426837 -1.123835 0.009176 -0.016112 0.000996 0.018568 0.078776 -0.022935 0.011186 -0.039320 0.141856 -0.108830 0.048310 0.060520 21.618228 23.109647 -0.063632 -0.938121 22.137000 1.958679 19.608036 -0.000002 9 H 3.647933 5.078035 12.635777 0.127489 0.958417 0.69631423E+01 0.66837933E+02 1.674734 1.596904 -1.097752 2.365437 0.996786 3.597392 10.363344 0.464627 1.373357 -0.688075 -0.002252 0.030897 0.012956 0.033579 0.000572 0.000245 0.005093 -0.002261 -0.031402 -0.011889 0.004003 0.007886 1.698927 1.488557 -0.068010 -0.105243 2.056777 0.384169 1.551447 -0.000000 10 H 4.641516 9.562206 17.467565 0.131985 1.018953 0.72692262E+01 0.68829298E+02 1.603109 1.523927 -0.841961 2.490050 0.999363 3.158793 8.345101 0.539945 1.198041 -0.729571 0.028710 -0.015186 -0.008244 0.033508 -0.010404 -0.007410 -0.008943 0.007195 -0.009992 -0.018312 0.005567 0.012746 1.621351 1.886238 -0.243715 -0.226948 1.521441 0.047403 1.456375 -0.000001 11 H 2.188538 10.973051 14.302452 0.138944 0.976120 0.71314785E+01 0.68640817E+02 1.684933 1.608922 -1.044769 2.402432 0.997203 3.455617 9.863468 0.467500 1.361199 -0.691847 -0.013182 -0.033284 -0.002819 0.035910 0.004561 0.008933 -0.004051 -0.009181 -0.019605 -0.014816 0.005064 0.009752 1.711477 1.404778 0.193479 0.067717 2.249794 -0.009983 1.479860 0.000000 12 H 1.750388 12.283241 17.000985 0.131230 1.028657 0.75261242E+01 0.72590003E+02 1.669757 1.594456 -0.951027 2.433251 0.998938 3.355160 9.236653 0.501321 1.266733 -0.712466 -0.020563 0.028099 -0.012853 0.037116 -0.012936 -0.002503 -0.008885 0.003268 -0.026414 -0.017277 -0.000822 0.018098 1.690809 1.477739 -0.231455 0.056133 1.814669 -0.423268 1.780018 0.000000 13 H 4.553001 13.920559 15.572086 0.131388 1.069108 0.74639389E+01 0.71922029E+02 1.712309 1.583503 -1.160801 2.329331 0.997678 3.451974 9.533694 0.504558 1.259799 -0.712642 0.023252 0.013632 0.016666 0.031689 0.005540 0.007256 -0.001297 -0.023591 0.001358 -0.016465 0.003650 0.012815 1.779916 2.182299 0.253623 0.503779 1.488850 0.101883 1.668599 -0.000000 14 H 0.614074 11.365604 18.784306 0.112496 1.027497 0.73674758E+01 0.70764389E+02 1.670152 1.578033 -0.955292 2.424777 0.998509 3.429583 9.457657 0.503113 1.267491 -0.711534 -0.034613 0.015258 0.007599 0.038582 -0.011133 -0.001838 -0.004770 0.004800 -0.015986 -0.012211 -0.001974 0.014186 1.695132 2.009178 -0.322548 -0.281118 1.533729 0.026599 1.542490 -0.000000 15 H 5.794426 2.133882 11.018451 0.134199 0.935595 0.66387651E+01 0.62465358E+02 1.605092 1.527376 -0.909534 2.461710 0.999067 3.336985 9.271405 0.493990 1.317758 -0.700824 0.030707 -0.014875 -0.011882 0.036130 -0.002756 -0.003390 0.008680 0.001172 -0.038500 -0.016447 0.004299 0.012148 1.627553 2.060390 -0.183599 -0.201478 1.468315 0.099749 1.353954 -0.000001 16 H 3.875859 0.910926 10.874888 0.093122 1.102298 0.77476422E+01 0.75409995E+02 1.756227 1.620239 -0.982931 2.406556 0.997937 3.528384 9.817065 0.495253 1.270632 -0.710602 0.003665 -0.042828 -0.019166 0.047064 -0.005764 -0.008670 0.009685 -0.003304 -0.038491 -0.018348 0.000463 0.017886 1.825218 1.524682 0.103489 0.035762 2.432468 0.367512 1.518503 -0.000001 17 H 3.472009 15.388441 14.120755 0.113423 1.090044 0.79094303E+01 0.76257106E+02 1.650326 1.569367 -0.933764 2.432341 0.998753 3.269269 8.629646 0.544046 1.167711 -0.736488 0.012766 0.037894 -0.000164 0.039987 0.009366 0.008817 0.001759 -0.008145 -0.029682 -0.015295 -0.001469 0.016763 1.671339 1.481874 0.212725 0.059758 2.136052 -0.140635 1.396093 -0.000001 18 H 3.505202 8.652958 19.239669 0.110572 1.055223 0.75701312E+01 0.73124325E+02 1.696665 1.596619 -0.897311 2.450261 0.998950 3.420776 9.425794 0.502131 1.262788 -0.712989 0.016066 -0.032064 0.015633 0.039123 -0.012417 -0.001146 -0.007428 0.002751 -0.018425 -0.014505 -0.001861 0.016365 1.741697 1.487090 -0.239675 0.085346 2.033287 -0.397367 1.704714 -0.000000 19 H 1.772517 3.739326 12.460809 0.103392 1.002235 0.69879138E+01 0.66557544E+02 1.677313 1.562789 -0.839234 2.486669 0.999188 3.435490 9.584202 0.490650 1.310643 -0.702206 -0.044219 0.018923 0.012727 0.049753 -0.004138 -0.005048 0.007166 0.008489 -0.041830 -0.017005 0.002107 0.014898 1.733244 2.199593 -0.226316 -0.286259 1.515189 0.138242 1.484952 -0.000001 20 H 1.107546 12.425835 12.887012 0.111235 0.992739 0.71025013E+01 0.68855309E+02 1.732542 1.623631 -1.451757 2.185391 0.992657 3.918174 11.529099 0.453926 1.391858 -0.682380 -0.028165 -0.013194 -0.019691 0.036812 0.001447 0.009377 -0.000818 -0.004101 0.003456 -0.010527 0.001687 0.008840 1.786246 2.055219 0.218104 0.415811 1.599732 0.146600 1.703786 -0.000001 21 H 7.416467 3.309865 12.635777 0.127489 0.958417 0.69631423E+01 0.66837933E+02 1.674734 1.596904 -1.097752 2.365437 0.996786 3.597392 10.363344 0.464627 1.373357 -0.688075 0.002252 -0.030897 0.012956 0.033579 0.000572 -0.000245 -0.005093 -0.002261 -0.031402 -0.011889 0.004003 0.007886 1.698927 1.488557 -0.068010 0.105243 2.056777 -0.384169 1.551447 -0.000000 22 H 6.422884 15.601494 17.467565 0.131985 1.018953 0.72692262E+01 0.68829298E+02 1.603109 1.523927 -0.841961 2.490050 0.999363 3.158793 8.345101 0.539945 1.198041 -0.729571 -0.028710 0.015186 -0.008244 0.033508 -0.010404 0.007410 0.008943 0.007195 -0.009992 -0.018312 0.005567 0.012746 1.621351 1.886238 -0.243715 0.226948 1.521441 -0.047403 1.456375 -0.000001 23 H 8.875862 14.190649 14.302452 0.138944 0.976120 0.71314778E+01 0.68640807E+02 1.684932 1.608922 -1.044768 2.402432 0.997203 3.455617 9.863467 0.467500 1.361199 -0.691847 0.013182 0.033284 -0.002819 0.035910 0.004561 -0.008933 0.004051 -0.009181 -0.019605 -0.014816 0.005064 0.009752 1.711477 1.404778 0.193479 -0.067717 2.249794 0.009983 1.479859 0.000000 24 H 9.314012 12.880459 17.000985 0.131229 1.028657 0.75261285E+01 0.72590059E+02 1.669758 1.594457 -0.951027 2.433251 0.998938 3.355161 9.236658 0.501320 1.266734 -0.712466 0.020563 -0.028099 -0.012853 0.037116 -0.012936 0.002503 0.008885 0.003268 -0.026414 -0.017277 -0.000822 0.018098 1.690810 1.477740 -0.231456 -0.056133 1.814671 0.423268 1.780019 0.000000 25 H 6.511399 11.243141 15.572086 0.131388 1.069108 0.74639389E+01 0.71922029E+02 1.712309 1.583503 -1.160801 2.329331 0.997678 3.451974 9.533694 0.504558 1.259799 -0.712642 -0.023252 -0.013632 0.016666 0.031689 0.005540 -0.007256 0.001297 -0.023591 0.001358 -0.016465 0.003650 0.012815 1.779916 2.182299 0.253623 -0.503779 1.488850 -0.101883 1.668599 -0.000000 26 H 10.450326 13.798095 18.784306 0.112496 1.027498 0.73674824E+01 0.70764466E+02 1.670153 1.578034 -0.955293 2.424776 0.998509 3.429584 9.457660 0.503113 1.267491 -0.711534 0.034613 -0.015258 0.007599 0.038582 -0.011133 0.001838 0.004770 0.004800 -0.015986 -0.012211 -0.001974 0.014186 1.695133 2.009179 -0.322549 0.281118 1.533730 -0.026599 1.542490 -0.000000 27 H 5.269974 6.254018 11.018451 0.134199 0.935595 0.66387661E+01 0.62465367E+02 1.605092 1.527375 -0.909534 2.461710 0.999067 3.336985 9.271403 0.493991 1.317758 -0.700825 -0.030707 0.014875 -0.011882 0.036130 -0.002756 0.003390 -0.008680 0.001172 -0.038500 -0.016447 0.004299 0.012148 1.627553 2.060390 -0.183599 0.201478 1.468315 -0.099749 1.353954 -0.000001 28 H 7.188541 7.476974 10.874888 0.093122 1.102298 0.77476422E+01 0.75409995E+02 1.756227 1.620239 -0.982931 2.406556 0.997937 3.528384 9.817065 0.495253 1.270632 -0.710602 -0.003665 0.042828 -0.019166 0.047064 -0.005764 0.008670 -0.009685 -0.003304 -0.038491 -0.018348 0.000463 0.017886 1.825218 1.524682 0.103489 -0.035762 2.432468 -0.367512 1.518503 -0.000001 29 H 7.592391 9.775259 14.120755 0.113423 1.090044 0.79094297E+01 0.76257095E+02 1.650325 1.569367 -0.933764 2.432341 0.998753 3.269269 8.629644 0.544046 1.167710 -0.736488 -0.012766 -0.037894 -0.000164 0.039987 0.009366 -0.008817 -0.001759 -0.008145 -0.029682 -0.015295 -0.001469 0.016763 1.671339 1.481873 0.212725 -0.059758 2.136051 0.140635 1.396092 -0.000001 30 H 7.559198 16.510742 19.239669 0.110572 1.055223 0.75701312E+01 0.73124325E+02 1.696665 1.596619 -0.897311 2.450261 0.998950 3.420776 9.425794 0.502131 1.262788 -0.712989 -0.016066 0.032064 0.015633 0.039123 -0.012417 0.001146 0.007428 0.002751 -0.018425 -0.014505 -0.001861 0.016365 1.741697 1.487090 -0.239675 -0.085346 2.033287 0.397367 1.704714 -0.000001 31 H 9.291883 4.648574 12.460809 0.103392 1.002235 0.69879172E+01 0.66557583E+02 1.677314 1.562789 -0.839235 2.486668 0.999188 3.435491 9.584204 0.490650 1.310643 -0.702206 0.044219 -0.018923 0.012727 0.049753 -0.004138 0.005048 -0.007166 0.008489 -0.041830 -0.017005 0.002107 0.014898 1.733244 2.199593 -0.226316 0.286259 1.515189 -0.138242 1.484952 -0.000001 32 H 9.956854 12.737865 12.887012 0.111235 0.992739 0.71025022E+01 0.68855319E+02 1.732542 1.623631 -1.451757 2.185391 0.992657 3.918174 11.529098 0.453926 1.391858 -0.682380 0.028165 0.013194 -0.019691 0.036812 0.001447 -0.009377 0.000817 -0.004101 0.003456 -0.010527 0.001687 0.008840 1.786246 2.055219 0.218104 -0.415811 1.599732 -0.146600 1.703786 -0.000001 33 H 3.647933 11.697765 21.011773 0.127489 0.958417 0.69631415E+01 0.66837926E+02 1.674734 1.596904 -1.097752 2.365436 0.996786 3.597392 10.363345 0.464627 1.373357 -0.688075 -0.002252 -0.030897 -0.012956 0.033579 -0.000572 -0.000245 0.005093 -0.002261 -0.031402 -0.011889 0.004003 0.007886 1.698927 1.488557 0.068010 0.105243 2.056777 0.384169 1.551447 -0.000000 34 H 4.641516 7.213594 16.179985 0.131985 1.018953 0.72692262E+01 0.68829298E+02 1.603109 1.523927 -0.841961 2.490050 0.999363 3.158793 8.345101 0.539945 1.198041 -0.729571 0.028710 0.015186 0.008244 0.033508 0.010404 0.007410 -0.008943 0.007195 -0.009992 -0.018312 0.005567 0.012746 1.621351 1.886238 0.243715 0.226948 1.521441 0.047403 1.456375 -0.000001 35 H 2.188538 5.802749 19.345098 0.138944 0.976120 0.71314819E+01 0.68640855E+02 1.684933 1.608922 -1.044769 2.402432 0.997203 3.455618 9.863470 0.467500 1.361198 -0.691847 -0.013182 0.033284 0.002819 0.035910 -0.004561 -0.008933 -0.004051 -0.009181 -0.019605 -0.014816 0.005064 0.009752 1.711477 1.404778 -0.193479 -0.067717 2.249795 -0.009983 1.479860 0.000000 36 H 1.750388 4.492559 16.646565 0.131230 1.028656 0.75261237E+01 0.72590002E+02 1.669758 1.594457 -0.951026 2.433251 0.998938 3.355160 9.236655 0.501320 1.266734 -0.712466 -0.020563 -0.028099 0.012853 0.037116 0.012936 0.002503 -0.008885 0.003268 -0.026414 -0.017277 -0.000822 0.018098 1.690809 1.477740 0.231455 -0.056133 1.814670 -0.423268 1.780018 0.000000 37 H 4.553001 2.855241 18.075464 0.131388 1.069108 0.74639385E+01 0.71922026E+02 1.712309 1.583504 -1.160801 2.329331 0.997678 3.451974 9.533695 0.504558 1.259799 -0.712641 0.023252 -0.013632 -0.016666 0.031689 -0.005540 -0.007256 -0.001297 -0.023591 0.001358 -0.016465 0.003650 0.012815 1.779916 2.182299 -0.253623 -0.503779 1.488850 0.101883 1.668599 -0.000000 38 H 0.614074 5.410195 14.863244 0.112496 1.027498 0.73674820E+01 0.70764458E+02 1.670152 1.578034 -0.955292 2.424777 0.998509 3.429584 9.457658 0.503113 1.267490 -0.711534 -0.034613 -0.015258 -0.007599 0.038582 0.011133 0.001838 -0.004770 0.004800 -0.015986 -0.012211 -0.001974 0.014186 1.695133 2.009178 0.322548 0.281118 1.533729 0.026599 1.542490 -0.000000 39 H 5.794426 14.641918 0.197399 0.134199 0.935595 0.66387656E+01 0.62465363E+02 1.605092 1.527376 -0.909534 2.461710 0.999067 3.336985 9.271404 0.493990 1.317758 -0.700824 0.030707 0.014875 0.011882 0.036130 0.002756 0.003390 0.008680 0.001172 -0.038500 -0.016447 0.004299 0.012148 1.627553 2.060390 0.183599 0.201478 1.468315 0.099749 1.353954 -0.000001 40 H 3.875859 15.864874 0.340962 0.093121 1.102298 0.77476410E+01 0.75409983E+02 1.756227 1.620239 -0.982931 2.406556 0.997937 3.528384 9.817066 0.495252 1.270633 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0.66557592E+02 1.677314 1.562789 -0.839235 2.486668 0.999188 3.435491 9.584205 0.490650 1.310643 -0.702206 -0.044219 -0.018923 -0.012727 0.049753 0.004138 0.005048 0.007166 0.008489 -0.041830 -0.017005 0.002107 0.014898 1.733245 2.199593 0.226316 0.286259 1.515189 0.138242 1.484952 -0.000001 44 H 1.107546 4.349965 20.760538 0.111235 0.992739 0.71024994E+01 0.68855290E+02 1.732543 1.623632 -1.451757 2.185391 0.992657 3.918174 11.529101 0.453926 1.391858 -0.682380 -0.028165 0.013194 0.019691 0.036812 -0.001447 -0.009377 -0.000817 -0.004101 0.003456 -0.010527 0.001687 0.008840 1.786246 2.055220 -0.218104 -0.415811 1.599733 0.146600 1.703786 -0.000001 45 H 7.416467 13.465935 21.011773 0.127489 0.958416 0.69631408E+01 0.66837920E+02 1.674734 1.596904 -1.097752 2.365436 0.996786 3.597392 10.363346 0.464627 1.373358 -0.688075 0.002252 0.030897 -0.012956 0.033579 -0.000572 0.000245 -0.005093 -0.002261 -0.031402 -0.011889 0.004003 0.007886 1.698927 1.488557 0.068010 -0.105243 2.056777 -0.384169 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39.426817 0.60596191E+03 0.15001403E+05 9.202655 7.635553 0.257662 2.126660 0.997034 28.123006 74.888443 0.685729 0.360800 -1.138168 -0.026736 -0.013657 0.007314 0.030900 -0.008097 -0.061024 -0.014071 -0.091227 0.041448 -0.090366 0.035866 0.054500 10.342526 7.001395 1.131495 0.229193 12.858232 -4.954796 11.167950 0.000000 276 O 1.847755 0.583798 21.236090 -0.566372 38.335487 0.55763713E+03 0.13542785E+05 9.071609 7.317208 0.216980 2.110893 0.998063 27.973731 74.165594 0.700454 0.360056 -1.136939 -0.029226 0.012470 -0.005109 0.032183 -0.009103 0.055492 0.000399 -0.101400 0.066901 -0.089950 0.038853 0.051098 10.586476 7.151708 -0.423318 -0.427761 16.915706 -4.550488 7.692013 0.000001 277 O 0.067493 6.938471 13.034164 -0.552632 34.785743 0.51861431E+03 0.12371152E+05 8.466129 7.046452 0.320158 2.154011 0.998017 27.455502 72.188415 0.715176 0.359028 -1.137527 0.011754 0.028404 0.000658 0.030747 -0.007034 0.009850 0.065360 0.062367 -0.030711 -0.085135 0.036782 0.048353 9.499384 12.565434 1.173786 4.638134 6.647625 0.004010 9.285093 -0.000000 278 O 0.278823 2.120461 21.566285 -0.547140 36.564432 0.56536981E+03 0.13745409E+05 8.735159 7.363287 0.375992 2.184544 0.996312 27.236888 71.695358 0.700550 0.359619 -1.139976 0.009484 -0.013433 -0.010356 0.019433 -0.006073 0.001282 0.030809 0.104661 0.076809 -0.074939 0.035011 0.039927 9.759573 13.296231 0.430485 -3.577726 7.992066 -1.581147 7.990423 -0.000000 279 O 4.052890 5.289410 17.633559 -0.242411 31.264502 0.35674320E+03 0.77209541E+04 7.961815 5.785773 0.338513 2.233484 0.998480 22.817369 56.449504 0.804253 0.351883 -1.147552 -0.131867 -0.042849 -0.011892 0.139163 0.006670 0.010806 -0.122281 -0.033436 0.175462 -0.106657 -0.043765 0.150422 9.868940 7.106918 -0.472491 1.359739 8.638605 -6.151865 13.861297 0.000002 280 O 9.404740 16.700309 12.736719 -0.577513 39.426819 0.60596194E+03 0.15001404E+05 9.202655 7.635554 0.257662 2.126660 0.997034 28.123006 74.888446 0.685729 0.360800 -1.138168 0.026736 0.013657 0.007314 0.030900 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2.184544 0.996312 27.236888 71.695358 0.700550 0.359619 -1.139976 -0.009484 0.013433 -0.010356 0.019433 -0.006073 -0.001282 -0.030809 0.104661 0.076809 -0.074939 0.035011 0.039927 9.759574 13.296231 0.430485 3.577726 7.992066 1.581147 7.990423 -0.000000 284 O 7.011510 3.098490 17.633559 -0.242411 31.264500 0.35674318E+03 0.77209535E+04 7.961814 5.785772 0.338513 2.233484 0.998480 22.817369 56.449502 0.804253 0.351883 -1.147552 0.131867 0.042849 -0.011892 0.139163 0.006670 -0.010806 0.122281 -0.033436 0.175462 -0.106657 -0.043765 0.150422 9.868939 7.106917 -0.472491 -1.359738 8.638604 6.151864 13.861296 0.000002 285 O 9.404740 8.463391 1.520869 -0.577513 39.426820 0.60596197E+03 0.15001405E+05 9.202655 7.635554 0.257662 2.126660 0.997034 28.123007 74.888447 0.685729 0.360800 -1.138168 0.026736 -0.013657 0.007314 0.030900 0.008097 0.061024 -0.014071 -0.091227 0.041448 -0.090366 0.035866 0.054500 10.342526 7.001395 -1.131495 -0.229193 12.858232 -4.954796 11.167951 0.000000 286 O 9.216645 0.583798 10.020240 -0.566372 38.335487 0.55763714E+03 0.13542785E+05 9.071609 7.317209 0.216980 2.110893 0.998063 27.973731 74.165594 0.700454 0.360056 -1.136939 0.029226 0.012470 -0.005109 0.032183 0.009103 -0.055491 0.000399 -0.101399 0.066901 -0.089950 0.038853 0.051098 10.586476 7.151708 0.423318 0.427761 16.915705 -4.550487 7.692013 0.000001 287 O 10.996907 6.938471 1.818314 -0.552632 34.785750 0.51861443E+03 0.12371155E+05 8.466131 7.046453 0.320158 2.154011 0.998017 27.455504 72.188424 0.715175 0.359028 -1.137527 -0.011754 0.028404 0.000658 0.030747 0.007034 -0.009850 0.065360 0.062367 -0.030711 -0.085135 0.036782 0.048353 9.499386 12.565436 -1.173786 -4.638135 6.647626 0.004010 9.285095 -0.000000 288 O 10.785577 2.120461 10.350435 -0.547140 36.564435 0.56536987E+03 0.13745411E+05 8.735160 7.363288 0.375992 2.184544 0.996312 27.236889 71.695362 0.700550 0.359619 -1.139976 -0.009484 -0.013433 -0.010356 0.019433 0.006073 -0.001282 0.030809 0.104661 0.076809 -0.074939 0.035011 0.039927 9.759574 13.296232 -0.430485 3.577726 7.992067 -1.581147 7.990423 -0.000000 289 O 7.011510 5.289410 6.417709 -0.242411 31.264499 0.35674318E+03 0.77209533E+04 7.961814 5.785772 0.338513 2.233484 0.998480 22.817369 56.449501 0.804253 0.351883 -1.147552 0.131867 -0.042849 -0.011892 0.139163 -0.006670 -0.010806 -0.122281 -0.033436 0.175462 -0.106657 -0.043765 0.150422 9.868939 7.106917 0.472491 -1.359738 8.638604 -6.151864 13.861296 0.000002 290 O 1.659660 16.700309 1.520869 -0.577513 39.426820 0.60596197E+03 0.15001405E+05 9.202655 7.635554 0.257662 2.126660 0.997034 28.123007 74.888448 0.685729 0.360800 -1.138168 -0.026736 0.013657 0.007314 0.030900 0.008097 -0.061024 0.014071 -0.091227 0.041448 -0.090366 0.035866 0.054500 10.342526 7.001395 -1.131495 0.229193 12.858232 4.954796 11.167951 0.000000 291 O 1.847755 7.804102 10.020240 -0.566372 38.335488 0.55763715E+03 0.13542785E+05 9.071609 7.317209 0.216980 2.110893 0.998063 27.973731 74.165595 0.700454 0.360056 -1.136939 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7.961815 5.785772 0.338513 2.233484 0.998480 22.817369 56.449503 0.804253 0.351883 -1.147552 -0.131867 0.042849 -0.011892 0.139163 -0.006670 0.010806 0.122281 -0.033436 0.175462 -0.106657 -0.043765 0.150422 9.868940 7.106918 0.472491 1.359739 8.638604 6.151865 13.861297 0.000002 295 O 9.404740 8.312409 9.694981 -0.577513 39.426815 0.60596187E+03 0.15001402E+05 9.202654 7.635553 0.257662 2.126660 0.997034 28.123005 74.888440 0.685729 0.360800 -1.138168 0.026736 0.013657 -0.007314 0.030900 -0.008097 -0.061024 -0.014071 -0.091227 0.041448 -0.090366 0.035866 0.054500 10.342525 7.001395 1.131495 0.229193 12.858231 -4.954796 11.167950 0.000000 296 O 9.216645 16.192002 1.195610 -0.566372 38.335483 0.55763707E+03 0.13542783E+05 9.071608 7.317208 0.216980 2.110893 0.998063 27.973730 74.165589 0.700454 0.360056 -1.136939 0.029226 -0.012470 0.005109 0.032183 -0.009103 0.055492 0.000399 -0.101400 0.066901 -0.089950 0.038853 0.051098 10.586475 7.151707 -0.423318 -0.427761 16.915704 -4.550487 7.692013 0.000001 297 O 10.996907 9.837329 9.397536 -0.552632 34.785749 0.51861441E+03 0.12371154E+05 8.466130 7.046453 0.320158 2.154011 0.998017 27.455504 72.188422 0.715176 0.359028 -1.137527 -0.011754 -0.028404 -0.000658 0.030747 -0.007034 0.009850 0.065360 0.062367 -0.030711 -0.085135 0.036782 0.048353 9.499385 12.565436 1.173786 4.638134 6.647626 0.004010 9.285095 -0.000000 298 O 10.785577 14.655339 0.865415 -0.547140 36.564431 0.56536980E+03 0.13745409E+05 8.735159 7.363287 0.375992 2.184544 0.996312 27.236888 71.695356 0.700550 0.359619 -1.139976 -0.009484 0.013434 0.010356 0.019433 -0.006073 0.001282 0.030809 0.104661 0.076809 -0.074939 0.035011 0.039927 9.759573 13.296231 0.430485 -3.577726 7.992066 -1.581146 7.990422 -0.000000 299 O 7.011510 11.486390 4.798141 -0.242411 31.264503 0.35674322E+03 0.77209545E+04 7.961815 5.785773 0.338513 2.233484 0.998480 22.817369 56.449505 0.804253 0.351883 -1.147552 0.131867 0.042849 0.011892 0.139163 0.006670 0.010806 -0.122281 -0.033436 0.175462 -0.106657 -0.043765 0.150422 9.868941 7.106918 -0.472491 1.359739 8.638605 -6.151865 13.861298 0.000002 300 O 1.659660 0.075491 9.694981 -0.577513 39.426818 0.60596192E+03 0.15001403E+05 9.202655 7.635554 0.257662 2.126660 0.997034 28.123006 74.888444 0.685729 0.360800 -1.138168 -0.026736 -0.013657 -0.007314 0.030900 -0.008097 0.061024 0.014071 -0.091227 0.041448 -0.090366 0.035866 0.054500 10.342526 7.001395 1.131495 -0.229194 12.858232 4.954796 11.167951 0.000000 301 O 1.847755 8.971698 1.195610 -0.566372 38.335485 0.55763710E+03 0.13542784E+05 9.071609 7.317208 0.216980 2.110894 0.998063 27.973730 74.165591 0.700454 0.360056 -1.136939 -0.029226 0.012470 0.005109 0.032183 -0.009103 -0.055492 -0.000399 -0.101400 0.066901 -0.089950 0.038853 0.051098 10.586475 7.151708 -0.423318 0.427761 16.915705 4.550488 7.692013 0.000001 302 O 0.067493 15.326371 9.397536 -0.552632 34.785745 0.51861435E+03 0.12371153E+05 8.466130 7.046453 0.320159 2.154011 0.998017 27.455502 72.188417 0.715175 0.359028 -1.137527 0.011754 0.028404 -0.000658 0.030747 -0.007034 -0.009850 -0.065360 0.062367 -0.030711 -0.085135 0.036782 0.048353 9.499385 12.565435 1.173786 -4.638134 6.647625 -0.004010 9.285094 -0.000000 303 O 0.278823 10.508361 0.865415 -0.547140 36.564433 0.56536984E+03 0.13745410E+05 8.735159 7.363287 0.375992 2.184544 0.996312 27.236889 71.695359 0.700550 0.359619 -1.139976 0.009484 -0.013434 0.010356 0.019433 -0.006073 -0.001282 -0.030809 0.104661 0.076809 -0.074938 0.035011 0.039927 9.759573 13.296231 0.430485 3.577726 7.992066 1.581146 7.990423 -0.000000 304 O 4.052890 13.677310 4.798141 -0.242411 31.264501 0.35674320E+03 0.77209539E+04 7.961815 5.785772 0.338513 2.233484 0.998480 22.817369 56.449503 0.804253 0.351883 -1.147552 -0.131867 -0.042849 0.011892 0.139163 0.006670 -0.010806 0.122281 -0.033436 0.175462 -0.106657 -0.043765 0.150422 9.868940 7.106918 -0.472491 -1.359739 8.638604 6.151865 13.861297 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000022 The total net atomic charge of the unit cell is 0.000004 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= 54272 The rms potential error without charges in kcal/mol is= 4.58968 The rms potential error with partial charges in kcal/mol is= 1.79029 The RRMSE value at monopole order= 0.39007 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.79410 The RRMSE value at monopole order with cloud penetration is= 0.39090 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.64645 The RRMSE value at dipole order= 0.14085 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.63519 The RRMSE value at dipole order with cloud penetration= 0.13840 ****************************************************** 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.