260 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.019100 0.000000 0.000000 }, { 0.000000 17.305000 0.000000 }, { 0.000000 0.000000 23.303400 }] La 5.108327 15.517567 18.232813 1.955184 La 6.920323 1.787433 6.581113 1.955184 La 2.910773 6.865067 16.722287 1.955181 La 1.098777 10.439933 5.070587 1.955181 La 2.910773 1.787433 5.070587 1.955183 La 1.098777 15.517567 16.722287 1.955187 La 5.108327 10.439933 6.581113 1.955185 La 6.920323 6.865067 18.232813 1.955176 Cu 0.000000 0.000000 11.651700 0.742341 Cu 4.009550 0.000000 0.000000 0.742366 Cu 0.000000 8.652500 0.000000 0.742364 Cu 4.009550 8.652500 11.651700 0.742364 H 2.989520 14.396029 11.472264 0.114581 H 4.929341 13.113729 11.416336 0.111230 H 6.518726 13.402722 13.061556 0.112432 H 6.393628 2.818985 15.415199 0.145898 H 6.267729 1.194045 13.779300 0.101498 H 2.001567 1.749535 12.837843 0.094772 H 2.175582 3.481766 14.338582 0.139583 H 1.020030 2.908971 23.123964 0.114583 H 7.099309 4.191271 23.068036 0.111231 H 5.509924 3.902277 1.409856 0.112433 H 5.635022 14.486016 3.763499 0.145899 H 5.760921 16.110955 2.127600 0.101499 H 2.007983 15.555465 1.186143 0.094772 H 1.833968 13.823234 2.686882 0.139584 H 5.029580 5.743529 0.179436 0.114579 H 3.089759 4.461229 0.235364 0.111227 H 1.500374 4.750223 21.893544 0.112429 H 1.625472 11.471485 19.539901 0.145895 H 1.751371 9.846545 21.175800 0.101498 H 6.017533 10.402036 22.117257 0.094770 H 5.843518 12.134266 20.616518 0.139579 H 6.999070 11.561471 11.831136 0.114580 H 0.919791 12.843771 11.887064 0.111230 H 2.509176 12.554778 10.241844 0.112430 H 2.384078 5.833516 7.888201 0.145898 H 2.258179 7.458455 9.524100 0.101498 H 6.011117 6.902965 10.465557 0.094771 H 6.185132 5.170734 8.964818 0.139581 H 5.029580 2.908971 11.831136 0.114581 H 3.089759 4.191271 11.887064 0.111230 H 1.500374 3.902277 10.241844 0.112432 H 1.625472 14.486016 7.888201 0.145897 H 1.751371 16.110955 9.524100 0.101498 H 6.017533 15.555465 10.465557 0.094772 H 5.843518 13.823234 8.964818 0.139582 H 6.999070 14.396029 0.179436 0.114582 H 0.919791 13.113729 0.235364 0.111231 H 2.509176 13.402722 21.893544 0.112433 H 2.384078 2.818985 19.539901 0.145898 H 2.258179 1.194045 21.175800 0.101498 H 6.011117 1.749535 22.117257 0.094771 H 6.185132 3.481766 20.616518 0.139583 H 2.989520 11.561471 23.123964 0.114581 H 4.929341 12.843771 23.068036 0.111228 H 6.518726 12.554778 1.409856 0.112430 H 6.393628 5.833516 3.763499 0.145895 H 6.267729 7.458455 2.127600 0.101498 H 2.001567 6.902965 1.186143 0.094771 H 2.175582 5.170734 2.686882 0.139580 H 1.020030 5.743529 11.472264 0.114580 H 7.099309 4.461229 11.416336 0.111229 H 5.509924 4.750223 13.061556 0.112430 H 5.635022 11.471485 15.415199 0.145899 H 5.760921 9.846545 13.779300 0.101498 H 2.007983 10.402036 12.837843 0.094771 H 1.833968 12.134266 14.338582 0.139582 C 6.621371 14.876762 15.173776 0.595041 C 4.071297 16.658139 15.198944 0.612952 C 2.082560 16.102649 13.229340 0.634205 C 5.542802 14.810657 14.129551 -0.064059 C 4.368004 15.568616 14.185945 -0.046462 C 3.408118 15.386568 13.181335 -0.053346 C 3.626237 14.489477 12.142936 -0.085520 C 4.790610 13.729787 12.100757 -0.095067 C 5.735260 13.902491 13.089287 -0.105545 C 0.445060 4.445828 16.078414 0.620385 C 0.291093 3.343153 15.055395 0.021710 C 7.133791 2.636590 14.882017 -0.136544 C 7.068035 1.652628 13.905372 0.090365 C 1.255791 1.993363 13.337701 0.072649 C 1.374474 3.016262 14.256088 -0.129724 C 5.407279 2.428238 3.522076 0.595041 C 7.957353 0.646861 3.547244 0.612952 C 1.926990 1.202351 1.577640 0.634209 C 6.485848 2.494343 2.477851 -0.064058 C 7.660646 1.736384 2.534245 -0.046461 C 0.601433 1.918432 1.529635 -0.053352 C 0.383313 2.815523 0.491236 -0.085518 C 7.238040 3.575213 0.449057 -0.095066 C 6.293390 3.402509 1.437587 -0.105544 C 3.564490 12.859172 4.426714 0.620386 C 3.718457 13.961847 3.403695 0.021711 C 4.894859 14.668410 3.230317 -0.136543 C 4.960615 15.652373 2.253672 0.090370 C 2.753759 15.311637 1.686001 0.072653 C 2.635076 14.288739 2.604388 -0.129724 C 1.397729 6.224262 19.781324 0.595040 C 3.947803 8.005639 19.756156 0.612951 C 5.936540 7.450149 21.725760 0.634208 C 2.476298 6.158157 20.825549 -0.064060 C 3.651096 6.916116 20.769155 -0.046461 C 4.610982 6.734068 21.773765 -0.053355 C 4.392863 5.836977 22.812164 -0.085521 C 3.228490 5.077287 22.854343 -0.095069 C 2.283840 5.249991 21.865813 -0.105546 C 7.574040 13.098328 18.876686 0.620386 C 7.728007 11.995653 19.899705 0.021708 C 0.885309 11.289090 20.073083 -0.136543 C 0.951065 10.305127 21.049728 0.090370 C 6.763309 10.645863 21.617399 0.072652 C 6.644626 11.668762 20.699012 -0.129725 C 2.611821 11.080738 8.129624 0.595040 C 0.061747 9.299361 8.104456 0.612951 C 6.092110 9.854851 10.074060 0.634209 C 1.533252 11.146843 9.173849 -0.064059 C 0.358454 10.388884 9.117455 -0.046461 C 7.417668 10.570932 10.122065 -0.053353 C 7.635787 11.468024 11.160464 -0.085521 C 0.781060 12.227713 11.202643 -0.095068 C 1.725710 12.055009 10.214113 -0.105545 C 4.454610 4.206672 7.224986 0.620385 C 4.300643 5.309347 8.248005 0.021710 C 3.124241 6.015910 8.421383 -0.136544 C 3.058485 6.999873 9.398028 0.090370 C 5.265341 6.659137 9.965699 0.072653 C 5.384024 5.636238 9.047312 -0.129724 C 1.397729 2.428238 8.129624 0.595041 C 3.947803 0.646861 8.104456 0.612952 C 5.936540 1.202351 10.074060 0.634205 C 2.476298 2.494343 9.173849 -0.064059 C 3.651096 1.736384 9.117455 -0.046462 C 4.610982 1.918432 10.122065 -0.053347 C 4.392863 2.815523 11.160464 -0.085521 C 3.228490 3.575213 11.202643 -0.095067 C 2.283840 3.402509 10.214113 -0.105545 C 7.574040 12.859172 7.224986 0.620385 C 7.728007 13.961847 8.248005 0.021710 C 0.885309 14.668410 8.421383 -0.136544 C 0.951065 15.652373 9.398028 0.090365 C 6.763309 15.311637 9.965699 0.072649 C 6.644626 14.288739 9.047312 -0.129725 C 2.611821 14.876762 19.781324 0.595041 C 0.061747 16.658139 19.756156 0.612951 C 6.092110 16.102649 21.725760 0.634210 C 1.533252 14.810657 20.825549 -0.064058 C 0.358454 15.568616 20.769155 -0.046460 C 7.417668 15.386568 21.773765 -0.053352 C 7.635787 14.489477 22.812164 -0.085518 C 0.781060 13.729787 22.854343 -0.095066 C 1.725710 13.902491 21.865813 -0.105544 C 4.454610 4.445828 18.876686 0.620385 C 4.300643 3.343153 19.899705 0.021711 C 3.124241 2.636590 20.073083 -0.136543 C 3.058485 1.652628 21.049728 0.090369 C 5.265341 1.993363 21.617399 0.072652 C 5.384024 3.016262 20.699012 -0.129724 C 6.621371 11.080738 3.522076 0.595041 C 4.071297 9.299361 3.547244 0.612951 C 2.082560 9.854851 1.577640 0.634209 C 5.542802 11.146843 2.477851 -0.064059 C 4.368004 10.388884 2.534245 -0.046460 C 3.408118 10.570932 1.529635 -0.053354 C 3.626237 11.468024 0.491236 -0.085520 C 4.790610 12.227713 0.449057 -0.095068 C 5.735260 12.055009 1.437587 -0.105545 C 0.445060 4.206672 4.426714 0.620385 C 0.291093 5.309347 3.403695 0.021708 C 7.133791 6.015910 3.230317 -0.136544 C 7.068035 6.999873 2.253672 0.090369 C 1.255791 6.659137 1.686001 0.072652 C 1.374474 5.636238 2.604388 -0.129725 C 5.407279 6.224262 15.173776 0.595040 C 7.957353 8.005639 15.198944 0.612951 C 1.926990 7.450149 13.229340 0.634209 C 6.485848 6.158157 14.129551 -0.064059 C 7.660646 6.916116 14.185945 -0.046461 C 0.601433 6.734068 13.181335 -0.053353 C 0.383313 5.836977 12.142936 -0.085521 C 7.238040 5.077287 12.100757 -0.095068 C 6.293390 5.249991 13.089287 -0.105545 C 3.564490 13.098328 16.078414 0.620386 C 3.718457 11.995653 15.055395 0.021711 C 4.894859 11.289090 14.882017 -0.136543 C 4.960615 10.305127 13.905372 0.090371 C 2.753759 10.645863 13.337701 0.072653 C 2.635076 11.668762 14.256088 -0.129724 N 0.101843 1.340445 13.139855 -0.219025 N 3.907707 15.964555 1.488155 -0.219032 N 7.917257 9.992945 21.815245 -0.219031 N 4.111393 7.312055 10.163545 -0.219031 N 7.917257 15.964555 10.163545 -0.219024 N 4.111393 1.340445 21.815245 -0.219032 N 0.101843 7.312055 1.488155 -0.219031 N 3.907707 9.992945 13.139855 -0.219031 O 6.512311 15.724188 16.133410 -0.692507 O 7.614135 14.136108 15.079863 -0.545397 O 3.615010 16.297503 16.343374 -0.754926 O 4.236491 0.511190 14.821195 -0.504777 O 1.475514 16.209940 14.295937 -0.620624 O 1.678398 16.512950 12.100290 -0.534341 O 1.588584 4.944212 16.156247 -0.612134 O 7.476207 4.785698 16.767029 -0.593652 O 5.516339 1.580812 4.481710 -0.692507 O 4.414515 3.168892 3.428163 -0.545396 O 0.394540 1.007497 4.691674 -0.754928 O 7.792159 16.793810 3.169495 -0.504779 O 2.534036 1.095060 2.644237 -0.620624 O 2.331152 0.792050 0.448590 -0.534347 O 2.420966 12.360788 4.504547 -0.612134 O 4.552443 12.519302 5.115329 -0.593653 O 1.506789 7.071688 18.821690 -0.692506 O 0.404965 5.483608 19.875237 -0.545401 O 4.404090 7.645003 18.611726 -0.754928 O 3.782609 9.163690 20.133905 -0.504781 O 6.543586 7.557440 20.659163 -0.620623 O 6.340702 7.860450 22.854810 -0.534347 O 6.430516 13.596712 18.798853 -0.612136 O 0.542893 13.438198 18.188071 -0.593655 O 2.502761 10.233312 7.169990 -0.692506 O 3.604585 11.821392 8.223537 -0.545399 O 7.624560 9.659997 6.960026 -0.754926 O 0.226941 8.141310 8.482205 -0.504777 O 5.485064 9.747560 9.007463 -0.620624 O 5.687948 9.444550 11.203110 -0.534346 O 5.598134 3.708288 7.147153 -0.612135 O 3.466657 3.866802 6.536371 -0.593653 O 1.506789 1.580812 7.169990 -0.692507 O 0.404965 3.168892 8.223537 -0.545398 O 4.404090 1.007497 6.960026 -0.754926 O 3.782609 16.793810 8.482205 -0.504778 O 6.543586 1.095060 9.007463 -0.620624 O 6.340702 0.792050 11.203110 -0.534341 O 6.430516 12.360788 7.147153 -0.612135 O 0.542893 12.519302 6.536371 -0.593653 O 2.502761 15.724188 18.821690 -0.692506 O 3.604585 14.136108 19.875237 -0.545395 O 7.624560 16.297503 18.611726 -0.754928 O 0.226941 0.511190 20.133905 -0.504777 O 5.485064 16.209940 20.659163 -0.620623 O 5.687948 16.512950 22.854810 -0.534348 O 5.598134 4.944212 18.798853 -0.612134 O 3.466657 4.785698 18.188071 -0.593653 O 6.512311 10.233312 4.481710 -0.692506 O 7.614135 11.821392 3.428163 -0.545400 O 3.615010 9.659997 4.691674 -0.754928 O 4.236491 8.141310 3.169495 -0.504777 O 1.475514 9.747560 2.644237 -0.620624 O 1.678398 9.444550 0.448590 -0.534345 O 1.588584 3.708288 4.504547 -0.612136 O 7.476207 3.866802 5.115329 -0.593655 O 5.516339 7.071688 16.133410 -0.692505 O 4.414515 5.483608 15.079863 -0.545399 O 0.394540 7.645003 16.343374 -0.754925 O 7.792159 9.163690 14.821195 -0.504779 O 2.534036 7.557440 14.295937 -0.620624 O 2.331152 7.860450 12.100290 -0.534347 O 2.420966 13.596712 16.156247 -0.612135 O 4.552443 13.438198 16.767029 -0.593652 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 La 5.108327 15.517567 18.232813 1.955184 213.504469 0.60109362E+04 0.24709527E+06 25.514744 22.683616 1.424821 2.044033 0.999382 103.272032 285.161215 0.464163 0.321006 -1.252515 0.025885 0.008184 -0.009327 0.028706 0.001308 -0.040792 0.007538 -0.318433 -0.176296 -0.148454 -0.040375 0.188829 27.919442 30.653691 0.468500 3.565045 17.626952 2.319023 35.477682 0.000013 2 La 6.920323 1.787433 6.581113 1.955184 213.504538 0.60109375E+04 0.24709534E+06 25.514751 22.683619 1.424822 2.044033 0.999382 103.272030 285.161223 0.464162 0.321006 -1.252515 -0.025883 -0.008184 -0.009327 0.028704 0.001306 0.040794 -0.007539 -0.318433 -0.176299 -0.148454 -0.040375 0.188829 27.919454 30.653696 0.468501 -3.565044 17.626959 -2.319036 35.477708 -0.000035 3 La 2.910773 6.865067 16.722287 1.955181 213.504767 0.60109478E+04 0.24709588E+06 25.514775 22.683644 1.424813 2.044030 0.999382 103.272098 285.161541 0.464162 0.321007 -1.252515 -0.025884 0.008185 0.009327 0.028705 -0.001308 -0.040792 -0.007538 -0.318436 -0.176298 -0.148455 -0.040376 0.188830 27.919471 30.653724 -0.468498 3.565041 17.626995 -2.319031 35.477694 0.000023 4 La 1.098777 10.439933 5.070587 1.955181 213.504665 0.60109442E+04 0.24709569E+06 25.514766 22.683637 1.424814 2.044031 0.999382 103.272070 285.161431 0.464162 0.321007 -1.252515 0.025884 -0.008185 0.009326 0.028705 -0.001307 0.040792 0.007539 -0.318435 -0.176301 -0.148454 -0.040376 0.188831 27.919461 30.653704 -0.468503 -3.565038 17.626989 2.319036 35.477690 -0.000025 5 La 2.910773 1.787433 5.070587 1.955183 213.504750 0.60109461E+04 0.24709579E+06 25.514772 22.683640 1.424814 2.044031 0.999382 103.272070 285.161429 0.464162 0.321007 -1.252515 -0.025885 -0.008184 0.009327 0.028706 0.001308 -0.040792 0.007539 -0.318433 -0.176296 -0.148454 -0.040375 0.188828 27.919474 30.653732 0.468501 3.565053 17.626972 2.319027 35.477719 0.000009 6 La 1.098777 15.517567 16.722287 1.955187 213.504054 0.60109200E+04 0.24709442E+06 25.514703 22.683578 1.424833 2.044036 0.999382 103.271960 285.160843 0.464163 0.321006 -1.252516 0.025883 0.008184 0.009327 0.028704 0.001306 0.040794 -0.007539 -0.318432 -0.176300 -0.148454 -0.040375 0.188829 27.919401 30.653631 0.468501 -3.565035 17.626928 -2.319031 35.477642 -0.000031 7 La 5.108327 10.439933 6.581113 1.955185 213.504115 0.60109243E+04 0.24709465E+06 25.514711 22.683589 1.424826 2.044034 0.999382 103.271994 285.161005 0.464163 0.321006 -1.252516 0.025884 -0.008184 -0.009327 0.028705 -0.001307 -0.040792 -0.007538 -0.318434 -0.176298 -0.148454 -0.040376 0.188830 27.919399 30.653640 -0.468495 3.565030 17.626954 -2.319024 35.477603 0.000021 8 La 6.920323 6.865067 18.232813 1.955176 213.505609 0.60109786E+04 0.24709750E+06 25.514857 22.683717 1.424795 2.044025 0.999382 103.272224 285.162216 0.464161 0.321007 -1.252515 -0.025884 0.008186 -0.009326 0.028705 -0.001307 0.040793 0.007539 -0.318438 -0.176302 -0.148456 -0.040377 0.188832 27.919563 30.653826 -0.468506 -3.565051 17.627048 2.319046 35.477815 -0.000022 9 Cu 0.000000 0.000000 11.651700 0.742341 64.840717 0.10340905E+04 0.28204232E+05 13.863927 11.041439 1.285952 2.316920 0.996066 42.337465 104.950006 0.507956 0.442104 -1.122280 0.000000 0.000000 -0.000000 0.000000 -0.019287 -0.029860 -0.049366 0.168313 -0.204609 -0.114672 -0.009067 0.123739 16.424453 15.663256 -4.215208 6.175197 16.746683 2.574672 16.863420 -0.741631 10 Cu 4.009550 0.000000 0.000000 0.742366 64.838254 0.10340454E+04 0.28202636E+05 13.863454 11.041092 1.286105 2.316975 0.996066 42.337094 104.947699 0.507973 0.442095 -1.122288 0.000000 0.000000 0.000000 0.000000 -0.019281 0.029864 0.049369 0.168313 -0.204615 -0.114675 -0.009066 0.123741 16.423862 15.662704 -4.215043 -6.174933 16.746095 -2.574588 16.862789 0.742029 11 Cu 0.000000 8.652500 0.000000 0.742364 64.838140 0.10340442E+04 0.28202596E+05 13.863441 11.041090 1.286091 2.316971 0.996066 42.337056 104.947594 0.507972 0.442095 -1.122287 0.000000 -0.000000 -0.000000 0.000001 0.019279 -0.029866 0.049371 0.168312 -0.204615 -0.114677 -0.009064 0.123740 16.423840 15.662676 4.215035 6.174915 16.746084 -2.574582 16.862759 -0.742211 12 Cu 4.009550 8.652500 11.651700 0.742364 64.838298 0.10340468E+04 0.28202686E+05 13.863465 11.041105 1.286093 2.316971 0.996066 42.337096 104.947752 0.507972 0.442096 -1.122287 0.000000 -0.000000 0.000000 0.000000 0.019280 0.029865 -0.049370 0.168312 -0.204616 -0.114676 -0.009064 0.123740 16.423873 15.662712 4.215049 -6.174932 16.746120 2.574584 16.862785 0.742031 13 H 2.989520 14.396029 11.472264 0.114581 0.912581 0.63999461E+01 0.60142214E+02 1.622476 1.530715 -0.999776 2.409532 0.997292 3.546814 10.105451 0.474744 1.372915 -0.688222 -0.024286 -0.002156 -0.031808 0.040078 -0.001205 0.004175 0.007334 0.011511 0.018018 -0.012287 0.001714 0.010573 1.661770 1.831214 0.059376 0.474958 1.427737 0.103954 1.726358 -0.000063 14 H 4.929341 13.113729 11.416336 0.111230 0.904174 0.63670550E+01 0.59309493E+02 1.567136 1.493999 -0.751047 2.521936 0.999610 3.399067 9.408620 0.500181 1.314599 -0.700969 0.004026 -0.026557 -0.030307 0.040497 -0.007780 0.006683 0.011793 -0.003474 0.011388 -0.017647 0.003871 0.013776 1.587846 1.417365 -0.097509 -0.108998 1.640792 0.359166 1.705381 -0.000013 15 H 6.518726 13.402722 13.061556 0.112432 0.941999 0.68406905E+01 0.65530519E+02 1.670084 1.593016 -1.176117 2.323206 0.995142 3.689707 10.702966 0.459612 1.391142 -0.684206 0.033824 -0.022125 -0.000011 0.040418 -0.012800 -0.001474 0.004657 0.006189 -0.019236 -0.011602 -0.005476 0.017078 1.700851 1.996457 -0.402619 -0.072123 1.645618 0.110091 1.460477 -0.000012 16 H 6.393628 2.818985 15.415199 0.145898 0.954181 0.70142243E+01 0.66969229E+02 1.637684 1.581442 -0.935967 2.462048 0.998748 3.309222 9.287519 0.479791 1.337083 -0.697683 -0.033159 0.008877 0.023590 0.041651 -0.000526 -0.008691 0.004781 0.019548 0.001078 -0.012250 -0.002917 0.015166 1.636857 1.807032 -0.073358 -0.347240 1.467612 0.127076 1.635927 -0.000454 17 H 6.267729 1.194045 13.779300 0.101498 1.035999 0.73016924E+01 0.71078709E+02 1.768116 1.634892 -1.271677 2.266888 0.994977 3.857499 11.270667 0.458357 1.372732 -0.686660 -0.040614 -0.019681 -0.004436 0.045349 0.000768 -0.001287 0.008801 0.002199 -0.017115 -0.011678 0.004094 0.007584 1.830264 2.217889 0.554789 0.095486 1.783997 0.058792 1.488906 -0.000732 18 H 2.001567 1.749535 12.837843 0.094772 1.022266 0.74994986E+01 0.73552448E+02 1.761412 1.665508 -1.271148 2.270369 0.994016 3.867356 11.371428 0.450245 1.387051 -0.684334 0.042348 -0.014011 -0.016586 0.047590 -0.000922 -0.005959 0.011879 0.019551 -0.018061 -0.018676 0.003125 0.015551 1.792500 2.046455 -0.186042 -0.462087 1.620415 0.126627 1.710630 -0.000638 19 H 2.175582 3.481766 14.338582 0.139583 0.910716 0.65649205E+01 0.61999870E+02 1.615512 1.549886 -1.019558 2.416075 0.997789 3.420519 9.725500 0.472654 1.372149 -0.689277 0.036990 0.018321 0.007177 0.041898 0.006046 -0.003790 0.002245 0.019749 -0.025046 -0.011300 -0.004837 0.016137 1.631745 1.910914 0.340952 0.027785 1.586354 0.102168 1.397967 -0.000441 20 H 1.020030 2.908971 23.123964 0.114583 0.912578 0.63999169E+01 0.60141848E+02 1.622470 1.530709 -0.999766 2.409537 0.997292 3.546800 10.105391 0.474746 1.372911 -0.688222 0.024286 0.002156 -0.031808 0.040078 -0.001205 -0.004175 -0.007334 0.011510 0.018017 -0.012287 0.001714 0.010573 1.661764 1.831207 0.059376 -0.474955 1.427732 -0.103953 1.726352 0.000060 21 H 7.099309 4.191271 23.068036 0.111231 0.904174 0.63670494E+01 0.59309427E+02 1.567136 1.493998 -0.751048 2.521935 0.999610 3.399065 9.408613 0.500181 1.314599 -0.700969 -0.004026 0.026557 -0.030307 0.040497 -0.007780 -0.006683 -0.011793 -0.003474 0.011389 -0.017647 0.003871 0.013776 1.587845 1.417364 -0.097509 0.108998 1.640791 -0.359165 1.705380 0.000012 22 H 5.509924 3.902277 1.409856 0.112433 0.941995 0.68406576E+01 0.65530134E+02 1.670081 1.593013 -1.176118 2.323207 0.995142 3.689699 10.702942 0.459612 1.391144 -0.684205 -0.033824 0.022125 -0.000011 0.040418 -0.012801 0.001474 -0.004657 0.006189 -0.019236 -0.011602 -0.005476 0.017078 1.700848 1.996454 -0.402617 0.072123 1.645614 -0.110091 1.460475 0.000010 23 H 5.635022 14.486016 3.763499 0.145899 0.954175 0.70141702E+01 0.66968584E+02 1.637678 1.581437 -0.935967 2.462049 0.998748 3.309208 9.287471 0.479792 1.337084 -0.697683 0.033159 -0.008877 0.023591 0.041651 -0.000526 0.008691 -0.004780 0.019548 0.001078 -0.012250 -0.002917 0.015166 1.636851 1.807026 -0.073357 0.347238 1.467606 -0.127075 1.635921 0.000447 24 H 5.760921 16.110955 2.127600 0.101499 1.035995 0.73016548E+01 0.71078222E+02 1.768109 1.634886 -1.271665 2.266894 0.994977 3.857483 11.270596 0.458359 1.372729 -0.686661 0.040615 0.019681 -0.004436 0.045349 0.000768 0.001287 -0.008801 0.002199 -0.017115 -0.011678 0.004094 0.007584 1.830256 2.217881 0.554786 -0.095485 1.783988 -0.058792 1.488900 0.000731 25 H 2.007983 15.555465 1.186143 0.094772 1.022262 0.74994589E+01 0.73551949E+02 1.761407 1.665503 -1.271140 2.270374 0.994016 3.867342 11.371372 0.450246 1.387050 -0.684335 -0.042349 0.014011 -0.016586 0.047590 -0.000922 0.005958 -0.011879 0.019551 -0.018061 -0.018676 0.003125 0.015552 1.792495 2.046449 -0.186041 0.462085 1.620410 -0.126627 1.710625 0.000637 26 H 1.833968 13.823234 2.686882 0.139584 0.910713 0.65648973E+01 0.61999603E+02 1.615510 1.549884 -1.019559 2.416075 0.997789 3.420512 9.725480 0.472654 1.372151 -0.689277 -0.036990 -0.018321 0.007177 0.041898 0.006046 0.003790 -0.002245 0.019749 -0.025046 -0.011300 -0.004837 0.016137 1.631743 1.910911 0.340952 -0.027785 1.586353 -0.102168 1.397965 0.000437 27 H 5.029580 5.743529 0.179436 0.114579 0.912579 0.63999286E+01 0.60141982E+02 1.622472 1.530711 -0.999766 2.409537 0.997292 3.546803 10.105400 0.474745 1.372912 -0.688222 0.024285 -0.002155 0.031809 0.040078 0.001205 0.004175 -0.007334 0.011510 0.018017 -0.012287 0.001714 0.010573 1.661766 1.831209 -0.059376 0.474957 1.427734 -0.103953 1.726355 -0.000061 28 H 3.089759 4.461229 0.235364 0.111227 0.904178 0.63670925E+01 0.59309934E+02 1.567142 1.494004 -0.751049 2.521934 0.999610 3.399079 9.408663 0.500180 1.314600 -0.700969 -0.004026 -0.026557 0.030307 0.040497 0.007780 0.006683 -0.011793 -0.003474 0.011388 -0.017647 0.003872 0.013776 1.587852 1.417369 0.097509 -0.108999 1.640798 -0.359168 1.705388 -0.000013 29 H 1.500374 4.750223 21.893544 0.112429 0.942001 0.68407085E+01 0.65530745E+02 1.670088 1.593019 -1.176123 2.323203 0.995142 3.689715 10.702999 0.459611 1.391144 -0.684205 -0.033824 -0.022125 0.000011 0.040418 0.012800 -0.001474 -0.004657 0.006188 -0.019236 -0.011602 -0.005476 0.017078 1.700855 1.996463 0.402620 -0.072123 1.645621 -0.110092 1.460480 -0.000011 30 H 1.625472 11.471485 19.539901 0.145895 0.954175 0.70141686E+01 0.66968559E+02 1.637678 1.581437 -0.935968 2.462049 0.998748 3.309205 9.287459 0.479791 1.337085 -0.697682 0.033159 0.008877 -0.023591 0.041652 0.000526 -0.008691 -0.004780 0.019548 0.001078 -0.012250 -0.002917 0.015166 1.636851 1.807027 0.073357 -0.347239 1.467607 -0.127076 1.635921 -0.000451 31 H 1.751371 9.846545 21.175800 0.101498 1.035989 0.73016024E+01 0.71077585E+02 1.768103 1.634881 -1.271663 2.266896 0.994977 3.857467 11.270539 0.458360 1.372730 -0.686660 0.040615 -0.019681 0.004436 0.045350 -0.000768 -0.001286 -0.008801 0.002200 -0.017115 -0.011678 0.004094 0.007584 1.830250 2.217872 -0.554783 0.095485 1.783983 -0.058791 1.488895 -0.000732 32 H 6.017533 10.402036 22.117257 0.094770 1.022255 0.74993949E+01 0.73551164E+02 1.761401 1.665497 -1.271135 2.270377 0.994016 3.867324 11.371307 0.450246 1.387053 -0.684334 -0.042349 -0.014011 0.016586 0.047591 0.000922 -0.005959 -0.011879 0.019552 -0.018061 -0.018676 0.003125 0.015552 1.792488 2.046441 0.186040 -0.462083 1.620404 -0.126626 1.710619 -0.000637 33 H 5.843518 12.134266 20.616518 0.139579 0.910714 0.65649035E+01 0.61999679E+02 1.615513 1.549886 -1.019562 2.416074 0.997789 3.420514 9.725489 0.472653 1.372153 -0.689277 -0.036991 0.018320 -0.007177 0.041898 -0.006046 -0.003790 -0.002245 0.019749 -0.025046 -0.011300 -0.004837 0.016137 1.631746 1.910915 -0.340952 0.027785 1.586355 -0.102168 1.397967 -0.000438 34 H 6.999070 11.561471 11.831136 0.114580 0.912579 0.63999282E+01 0.60141982E+02 1.622472 1.530711 -0.999767 2.409536 0.997292 3.546804 10.105405 0.474745 1.372912 -0.688222 -0.024285 0.002156 0.031808 0.040078 0.001205 -0.004175 0.007334 0.011510 0.018017 -0.012287 0.001714 0.010573 1.661766 1.831210 -0.059376 -0.474957 1.427734 0.103953 1.726354 0.000060 35 H 0.919791 12.843771 11.887064 0.111230 0.904175 0.63670573E+01 0.59309502E+02 1.567135 1.493998 -0.751040 2.521938 0.999610 3.399065 9.408605 0.500182 1.314596 -0.700970 0.004026 0.026557 0.030307 0.040497 0.007780 -0.006683 0.011793 -0.003474 0.011388 -0.017647 0.003871 0.013776 1.587845 1.417364 0.097509 0.108998 1.640791 0.359165 1.705379 0.000011 36 H 2.509176 12.554778 10.241844 0.112430 0.941998 0.68406766E+01 0.65530360E+02 1.670084 1.593015 -1.176119 2.323206 0.995142 3.689705 10.702962 0.459611 1.391144 -0.684205 0.033824 0.022125 0.000011 0.040418 0.012800 0.001474 0.004657 0.006189 -0.019236 -0.011602 -0.005476 0.017078 1.700850 1.996457 0.402619 0.072123 1.645618 0.110091 1.460477 0.000009 37 H 2.384078 5.833516 7.888201 0.145898 0.954175 0.70141675E+01 0.66968542E+02 1.637677 1.581436 -0.935966 2.462050 0.998748 3.309206 9.287460 0.479792 1.337083 -0.697683 -0.033159 -0.008877 -0.023591 0.041651 0.000526 0.008691 0.004780 0.019548 0.001079 -0.012250 -0.002917 0.015166 1.636850 1.807025 0.073357 0.347238 1.467605 0.127075 1.635920 0.000448 38 H 2.258179 7.458455 9.524100 0.101498 1.035993 0.73016408E+01 0.71078053E+02 1.768108 1.634884 -1.271666 2.266894 0.994977 3.857479 11.270582 0.458359 1.372729 -0.686661 -0.040615 0.019681 0.004436 0.045350 -0.000768 0.001287 0.008801 0.002200 -0.017115 -0.011678 0.004094 0.007584 1.830255 2.217879 -0.554785 -0.095485 1.783987 0.058792 1.488899 0.000732 39 H 6.011117 6.902965 10.465557 0.094771 1.022259 0.74994300E+01 0.73551598E+02 1.761405 1.665501 -1.271140 2.270374 0.994016 3.867334 11.371345 0.450246 1.387052 -0.684334 0.042349 0.014011 0.016586 0.047591 0.000922 0.005959 0.011879 0.019551 -0.018061 -0.018676 0.003125 0.015552 1.792492 2.046446 0.186041 0.462084 1.620408 0.126626 1.710622 0.000638 40 H 6.185132 5.170734 8.964818 0.139581 0.910713 0.65648960E+01 0.61999590E+02 1.615511 1.549885 -1.019561 2.416075 0.997789 3.420512 9.725481 0.472653 1.372152 -0.689277 0.036990 -0.018321 -0.007177 0.041898 -0.006046 0.003790 0.002245 0.019749 -0.025047 -0.011300 -0.004837 0.016137 1.631744 1.910913 -0.340952 -0.027785 1.586353 0.102167 1.397966 0.000436 41 H 5.029580 2.908971 11.831136 0.114581 0.912581 0.63999492E+01 0.60142249E+02 1.622476 1.530715 -0.999777 2.409531 0.997292 3.546815 10.105454 0.474744 1.372915 -0.688222 0.024286 0.002156 0.031808 0.040078 -0.001205 0.004175 0.007334 0.011511 0.018018 -0.012287 0.001714 0.010573 1.661770 1.831214 0.059376 0.474958 1.427738 0.103954 1.726359 -0.000063 42 H 3.089759 4.191271 11.887064 0.111230 0.904174 0.63670510E+01 0.59309447E+02 1.567136 1.493999 -0.751047 2.521936 0.999610 3.399066 9.408617 0.500181 1.314599 -0.700969 -0.004026 0.026557 0.030307 0.040497 -0.007780 0.006683 0.011793 -0.003474 0.011388 -0.017647 0.003871 0.013776 1.587846 1.417364 -0.097509 -0.108998 1.640792 0.359165 1.705381 -0.000013 43 H 1.500374 3.902277 10.241844 0.112432 0.941998 0.68406852E+01 0.65530455E+02 1.670084 1.593015 -1.176117 2.323207 0.995142 3.689706 10.702962 0.459612 1.391142 -0.684206 -0.033824 0.022125 0.000011 0.040418 -0.012800 -0.001474 0.004657 0.006189 -0.019236 -0.011602 -0.005476 0.017078 1.700850 1.996457 -0.402618 -0.072123 1.645617 0.110091 1.460477 -0.000012 44 H 1.625472 14.486016 7.888201 0.145897 0.954181 0.70142232E+01 0.66969213E+02 1.637683 1.581442 -0.935966 2.462048 0.998748 3.309222 9.287517 0.479791 1.337083 -0.697683 0.033159 -0.008877 -0.023590 0.041651 -0.000526 -0.008691 0.004781 0.019548 0.001078 -0.012250 -0.002917 0.015166 1.636857 1.807032 -0.073357 -0.347240 1.467611 0.127076 1.635926 -0.000455 45 H 1.751371 16.110955 9.524100 0.101498 1.035997 0.73016778E+01 0.71078534E+02 1.768115 1.634891 -1.271675 2.266889 0.994977 3.857496 11.270657 0.458358 1.372733 -0.686660 0.040614 0.019682 0.004436 0.045349 0.000768 -0.001287 0.008801 0.002199 -0.017115 -0.011678 0.004094 0.007584 1.830262 2.217888 0.554788 0.095486 1.783994 0.058792 1.488905 -0.000732 46 H 6.017533 15.555465 10.465557 0.094772 1.022266 0.74994943E+01 0.73552396E+02 1.761412 1.665508 -1.271148 2.270369 0.994016 3.867355 11.371425 0.450245 1.387051 -0.684334 -0.042349 0.014011 0.016586 0.047590 -0.000922 -0.005959 0.011879 0.019551 -0.018061 -0.018676 0.003125 0.015551 1.792500 2.046455 -0.186042 -0.462087 1.620415 0.126627 1.710630 -0.000638 47 H 5.843518 13.823234 8.964818 0.139582 0.910716 0.65649196E+01 0.61999859E+02 1.615513 1.549886 -1.019557 2.416075 0.997789 3.420518 9.725497 0.472654 1.372150 -0.689277 -0.036990 -0.018320 -0.007177 0.041898 0.006046 -0.003790 0.002245 0.019749 -0.025046 -0.011300 -0.004837 0.016137 1.631745 1.910914 0.340952 0.027785 1.586355 0.102168 1.397967 -0.000441 48 H 6.999070 14.396029 0.179436 0.114582 0.912579 0.63999287E+01 0.60141987E+02 1.622472 1.530711 -0.999767 2.409536 0.997292 3.546804 10.105405 0.474746 1.372911 -0.688222 -0.024286 -0.002156 0.031808 0.040078 -0.001205 -0.004175 -0.007334 0.011510 0.018017 -0.012287 0.001714 0.010573 1.661766 1.831209 0.059376 -0.474956 1.427734 -0.103953 1.726354 0.000060 49 H 0.919791 13.113729 0.235364 0.111231 0.904175 0.63670595E+01 0.59309547E+02 1.567137 1.494000 -0.751048 2.521935 0.999610 3.399068 9.408625 0.500181 1.314599 -0.700969 0.004026 -0.026557 0.030307 0.040497 -0.007780 -0.006683 -0.011793 -0.003474 0.011388 -0.017647 0.003871 0.013776 1.587847 1.417365 -0.097509 0.108998 1.640793 -0.359166 1.705382 0.000012 50 H 2.509176 13.402722 21.893544 0.112433 0.941997 0.68406696E+01 0.65530276E+02 1.670082 1.593014 -1.176119 2.323207 0.995142 3.689701 10.702949 0.459611 1.391143 -0.684206 0.033824 -0.022125 0.000011 0.040418 -0.012801 0.001474 -0.004657 0.006188 -0.019236 -0.011602 -0.005476 0.017078 1.700849 1.996455 -0.402618 0.072123 1.645616 -0.110091 1.460476 0.000010 51 H 2.384078 2.818985 19.539901 0.145898 0.954176 0.70141738E+01 0.66968632E+02 1.637679 1.581438 -0.935968 2.462049 0.998748 3.309209 9.287477 0.479791 1.337085 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0.110593 8.236689 5.277877 0.679733 -1.519039 9.983628 -1.060748 9.448560 -0.000073 71 C 2.082560 16.102649 13.229340 0.634205 21.699341 0.23927558E+03 0.49379086E+04 7.340477 5.609777 -0.260289 1.981965 0.999061 22.333793 63.995603 0.601779 0.493201 -1.000973 -0.057900 0.030302 -0.003763 0.065458 0.072074 0.012409 0.031010 -0.110273 -0.122787 -0.070570 -0.047610 0.118180 8.399580 9.710622 -3.237019 0.813918 6.252941 -1.503885 9.235177 -0.001552 72 C 5.542802 14.810657 14.129551 -0.064059 37.537772 0.49393655E+03 0.11993645E+05 9.879659 7.526076 -0.175040 1.944574 0.998346 28.853387 84.407577 0.586582 0.430029 -1.055265 -0.037500 -0.005765 -0.027187 0.046676 -0.002091 -0.003511 0.002221 -0.027029 -0.017953 -0.012456 -0.004486 0.016941 11.369244 13.673266 -2.377238 3.700313 8.421237 2.288489 12.013230 -0.000279 73 C 4.368004 15.568616 14.185945 -0.046462 36.812411 0.50656136E+03 0.12396265E+05 9.825180 7.714258 -0.340262 1.884598 0.998309 29.222438 86.233554 0.568146 0.440542 -1.047371 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0.10286295E+05 8.418335 7.069313 0.102761 2.020548 0.998623 28.938619 84.270359 0.603467 0.430021 -1.052172 -0.009623 0.015904 0.013604 0.023035 -0.005313 0.006239 0.008062 -0.030761 0.047816 -0.025638 0.004677 0.020960 8.968828 10.485894 -2.073252 1.189079 7.599567 1.861005 8.821023 0.000129 77 C 5.735260 13.902491 13.089287 -0.105545 31.210884 0.46671201E+03 0.11261782E+05 8.839826 7.397370 -0.221269 1.900251 0.999050 30.401095 90.976419 0.577313 0.439680 -1.041162 -0.020587 0.013536 0.011342 0.027123 -0.014271 -0.008888 -0.017463 0.007528 -0.039618 -0.030248 0.008312 0.021936 9.418786 9.712136 -1.390683 1.631919 7.776911 2.726642 10.767311 -0.000916 78 C 0.445060 4.445828 16.078414 0.620385 21.550393 0.24176058E+03 0.49808148E+04 7.171915 5.555120 -0.134572 2.017575 0.998759 22.240850 62.795164 0.621096 0.478666 -1.012795 0.021371 0.031312 0.059762 0.070771 -0.027166 0.025020 -0.085154 -0.025660 0.069371 -0.074014 -0.034212 0.108227 8.060869 8.592080 0.570825 -0.709295 7.750308 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0.014177 -0.020291 -0.043669 0.006018 0.037651 8.601871 9.175117 1.627486 -0.584230 8.693811 3.170821 7.936685 -0.000769 82 C 1.255791 1.993363 13.337701 0.072649 26.536805 0.36587482E+03 0.83166310E+04 7.991581 6.584320 -0.138824 1.967100 0.998652 27.215297 79.335629 0.606416 0.444345 -1.037257 -0.039177 -0.023853 0.024881 0.052181 -0.017493 0.002878 -0.037768 0.025766 -0.031813 -0.048470 0.009102 0.039368 8.575091 9.022084 0.948438 -0.893569 9.200087 3.301348 7.503102 -0.000211 83 C 1.374474 3.016262 14.256088 -0.129724 30.658601 0.44202585E+03 0.10480975E+05 8.660643 7.147344 -0.043667 1.972926 0.998963 29.298155 85.804963 0.596045 0.433384 -1.049030 -0.004646 -0.007648 0.015109 0.017560 -0.002922 0.020662 -0.017430 0.014352 -0.022417 -0.028487 -0.000723 0.029211 9.312607 8.775725 0.430766 -1.397862 10.063008 4.336344 9.099087 -0.004430 84 C 5.407279 2.428238 3.522076 0.595041 22.279870 0.26611624E+03 0.56386358E+04 7.444283 5.887240 -0.219046 1.973182 0.999464 23.471701 68.105590 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0.997471 27.882652 74.819869 0.674677 0.365973 -1.131814 -0.004520 0.003086 -0.024498 0.025102 0.000885 -0.039287 0.018616 -0.036940 0.024709 -0.051371 0.008261 0.043110 11.573520 11.684543 -4.185380 -5.648188 9.288902 3.776015 13.747114 0.066474 243 O 5.598134 4.944212 18.798853 -0.612134 41.412480 0.65857763E+03 0.16690238E+05 9.581401 8.079279 -0.089135 2.012124 0.993954 28.908053 78.549406 0.650251 0.371680 -1.126814 -0.031083 -0.072219 -0.007547 0.078985 0.004140 -0.024408 0.063398 0.025846 -0.025793 -0.076433 0.016465 0.059968 10.427584 14.429643 3.911461 -2.440821 8.959589 -1.576360 7.893520 -0.000172 244 O 3.466657 4.785698 18.188071 -0.593653 38.288738 0.61010413E+03 0.15142982E+05 9.050196 7.728193 0.197613 2.105900 0.995232 28.438189 76.043255 0.672226 0.367099 -1.132260 0.015301 -0.046849 0.009317 0.050158 -0.050206 0.023400 0.063316 0.031701 0.021703 -0.097433 0.032980 0.064453 9.857515 11.196380 -2.374769 4.375713 7.518624 -2.390209 10.857540 -0.000174 245 O 6.512311 10.233312 4.481710 -0.692506 42.389430 0.74331332E+03 0.19425471E+05 9.747961 8.560257 -0.070440 1.995069 0.993474 30.541400 84.401014 0.633977 0.369686 -1.127803 -0.021510 -0.001148 -0.065282 0.068744 -0.017955 -0.020130 -0.032623 -0.104601 0.062264 -0.073013 0.007316 0.065697 10.407662 9.017235 -0.175325 0.943693 8.084179 -2.999200 14.121571 0.000009 246 O 7.614135 11.821392 3.428163 -0.545400 32.929692 0.52517652E+03 0.12531297E+05 8.089624 7.085756 0.530197 2.233196 0.996659 27.103631 70.611807 0.716007 0.358508 -1.141193 -0.031434 0.035652 -0.017992 0.050821 0.012958 -0.045329 0.056414 -0.010203 -0.151125 -0.097635 0.035218 0.062417 8.637001 12.434124 2.717588 0.862123 7.052863 -0.152128 6.424017 -0.000148 247 O 3.615010 9.659997 4.691674 -0.754928 49.248721 0.81490014E+03 0.21803124E+05 10.701351 8.908701 -0.183166 1.926493 0.997735 32.382713 90.705945 0.626810 0.365221 -1.130632 0.014386 -0.033573 -0.068351 0.077499 -0.005864 -0.016917 0.030577 0.066352 0.089300 -0.058636 0.008291 0.050344 11.877237 9.281086 -1.322576 -3.115683 8.434216 3.771308 17.916409 -0.000303 248 O 4.236491 8.141310 3.169495 -0.504777 30.287701 0.45305398E+03 0.10402752E+05 7.585802 6.511485 0.942848 2.372242 0.997798 26.299612 66.883350 0.760092 0.350947 -1.149019 -0.001498 -0.002729 0.008491 0.009043 -0.032398 0.049012 0.073068 0.079016 -0.228854 -0.136999 0.043207 0.093791 8.181258 6.050169 -1.663770 -0.527539 12.615856 2.569219 5.877749 -0.000096 249 O 1.475514 9.747560 2.644237 -0.620624 38.498539 0.66317392E+03 0.16810972E+05 9.051202 8.063625 0.177026 2.092022 0.995276 28.976161 78.363176 0.657168 0.367675 -1.131550 0.014941 -0.016418 -0.056523 0.060726 -0.061740 -0.026834 -0.038775 -0.069868 0.005502 -0.091855 0.015427 0.076428 9.480766 9.032044 0.399089 -2.840004 6.543109 1.264236 12.867146 -0.001011 250 O 1.678398 9.444550 0.448590 -0.534345 42.899333 0.60589205E+03 0.15029857E+05 9.855639 7.689653 0.160406 2.100209 0.997471 27.882551 74.819491 0.674679 0.365973 -1.131814 -0.004518 -0.003087 0.024497 0.025101 -0.000885 0.039287 0.018616 -0.036938 0.024709 -0.051370 0.008260 0.043110 11.573460 11.684477 4.185353 5.648150 9.288862 3.775995 13.747042 -0.066489 251 O 1.588584 3.708288 4.504547 -0.612136 41.412484 0.65857793E+03 0.16690247E+05 9.581399 8.079279 -0.089130 2.012126 0.993954 28.908065 78.549430 0.650251 0.371680 -1.126814 -0.031083 0.072220 0.007547 0.078986 -0.004139 0.024408 0.063398 0.025845 -0.025794 -0.076433 0.016465 0.059968 10.427580 14.429636 -3.911458 2.440818 8.959587 -1.576360 7.893517 0.000169 252 O 7.476207 3.866802 5.115329 -0.593655 38.288731 0.61010415E+03 0.15142982E+05 9.050193 7.728191 0.197618 2.105901 0.995232 28.438195 76.043262 0.672227 0.367099 -1.132260 0.015301 0.046851 -0.009316 0.050159 0.050205 -0.023400 0.063316 0.031700 0.021702 -0.097433 0.032980 0.064453 9.857510 11.196374 2.374768 -4.375710 7.518623 -2.390208 10.857534 0.000169 253 O 5.516339 7.071688 16.133410 -0.692505 42.389406 0.74331280E+03 0.19425454E+05 9.747956 8.560253 -0.070439 1.995069 0.993474 30.541391 84.400975 0.633977 0.369686 -1.127803 0.021510 0.001148 -0.065282 0.068744 -0.017955 0.020130 0.032623 -0.104601 0.062265 -0.073013 0.007316 0.065697 10.407656 9.017230 -0.175325 -0.943693 8.084176 2.999199 14.121562 -0.000008 254 O 4.414515 5.483608 15.079863 -0.545399 32.929658 0.52517580E+03 0.12531275E+05 8.089619 7.085752 0.530197 2.233196 0.996659 27.103613 70.611744 0.716007 0.358508 -1.141194 0.031434 -0.035652 -0.017993 0.050822 0.012958 0.045329 -0.056413 -0.010203 -0.151125 -0.097635 0.035218 0.062417 8.636996 12.434117 2.717587 -0.862121 7.052859 0.152128 6.424011 0.000144 255 O 0.394540 7.645003 16.343374 -0.754925 49.248552 0.81489655E+03 0.21803002E+05 10.701324 8.908679 -0.183163 1.926495 0.997735 32.382649 90.705688 0.626811 0.365221 -1.130632 -0.014387 0.033573 -0.068351 0.077498 -0.005865 0.016917 -0.030576 0.066352 0.089301 -0.058635 0.008291 0.050344 11.877206 9.281060 -1.322574 3.115674 8.434199 -3.771300 17.916360 0.000303 256 O 7.792159 9.163690 14.821195 -0.504779 30.287861 0.45305699E+03 0.10402839E+05 7.585830 6.511507 0.942842 2.372239 0.997798 26.299688 66.883617 0.760091 0.350947 -1.149019 0.001497 0.002728 0.008491 0.009043 -0.032398 -0.049012 -0.073068 0.079016 -0.228854 -0.136999 0.043207 0.093792 8.181289 6.050191 -1.663778 0.527541 12.615908 -2.569230 5.877768 0.000097 257 O 2.534036 7.557440 14.295937 -0.620624 38.498552 0.66317413E+03 0.16810979E+05 9.051204 8.063626 0.177026 2.092022 0.995276 28.976166 78.363193 0.657168 0.367675 -1.131550 -0.014941 0.016416 -0.056523 0.060725 -0.061741 0.026834 0.038775 -0.069868 0.005503 -0.091855 0.015427 0.076428 9.480767 9.032047 0.399090 2.840005 6.543110 -1.264235 12.867145 0.001012 258 O 2.331152 7.860450 12.100290 -0.534347 42.899489 0.60589457E+03 0.15029936E+05 9.855662 7.689668 0.160409 2.100209 0.997471 27.882609 74.819695 0.674678 0.365973 -1.131814 0.004519 0.003085 0.024498 0.025101 -0.000885 -0.039287 -0.018616 -0.036939 0.024709 -0.051371 0.008261 0.043110 11.573490 11.684513 4.185371 -5.648170 9.288887 -3.776007 13.747069 0.066476 259 O 2.420966 13.596712 16.156247 -0.612135 41.412462 0.65857751E+03 0.16690233E+05 9.581395 8.079276 -0.089130 2.012125 0.993954 28.908056 78.549393 0.650251 0.371680 -1.126814 0.031083 -0.072219 0.007546 0.078986 -0.004140 -0.024409 -0.063398 0.025845 -0.025793 -0.076434 0.016465 0.059969 10.427577 14.429632 -3.911457 -2.440817 8.959585 1.576357 7.893514 -0.000173 260 O 4.552443 13.438198 16.767029 -0.593652 38.288627 0.61010211E+03 0.15142917E+05 9.050174 7.728176 0.197621 2.105903 0.995232 28.438159 76.043110 0.672228 0.367099 -1.132260 -0.015301 -0.046851 -0.009317 0.050159 0.050205 0.023401 -0.063317 0.031700 0.021703 -0.097434 0.032980 0.064454 9.857488 11.196351 2.374762 4.375698 7.518605 2.390199 10.857507 -0.000173 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000037 The total net atomic charge of the unit cell is -0.000001 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= 4816 The rms potential error without charges in kcal/mol is= 9.66278 The rms potential error with partial charges in kcal/mol is= 0.60041 The RRMSE value at monopole order= 0.06214 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.59335 The RRMSE value at monopole order with cloud penetration is= 0.06141 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.59170 The RRMSE value at dipole order= 0.06123 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.56783 The RRMSE value at dipole order with cloud penetration= 0.05876 ****************************************************** 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.