132 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.256300 0.000000 0.000000 }, { -7.628179 14.143994 0.000000 }, { 0.000000 0.000000 23.593700 }] Cu 4.808773 6.198464 11.796850 0.861028 Cu 2.819348 7.945530 11.796850 0.861065 Cu 10.447502 6.198464 0.000000 0.861468 Cu -2.819381 7.945530 0.000000 0.861464 H 4.265640 10.636283 14.866390 0.123067 H 5.336630 11.787605 16.579293 0.126394 H 8.343652 9.173795 16.454246 0.127340 H 7.254354 7.985699 14.826281 0.119028 H 7.715084 13.001159 15.706326 0.124550 H 3.362481 3.507711 14.866390 0.123071 H 2.291491 2.356389 16.579293 0.126394 H -0.715531 4.970199 16.454246 0.127340 H 0.373767 6.158295 14.826281 0.119025 H -0.086963 1.142835 15.706326 0.124548 H -4.265683 10.636283 20.524160 0.123645 H -5.336678 11.787605 18.811257 0.125589 H 6.912611 9.173795 18.936304 0.126019 H 8.001913 7.985699 20.564269 0.119988 H 7.541162 13.001159 19.684224 0.125522 H 11.893804 3.507711 20.524160 0.123643 H 12.964799 2.356389 18.811257 0.125589 H 0.715510 4.970199 18.936304 0.126020 H -0.373792 6.158295 20.564269 0.119991 H 0.086959 1.142835 19.684224 0.125522 H 3.362481 3.507711 8.727310 0.123070 H 2.291491 2.356389 7.014407 0.126393 H -0.715531 4.970199 7.139454 0.127339 H 0.373767 6.158295 8.767419 0.119024 H -0.086963 1.142835 7.887374 0.124546 H 4.265640 10.636283 8.727310 0.123066 H 5.336630 11.787605 7.014407 0.126394 H 8.343652 9.173795 7.139454 0.127340 H 7.254354 7.985699 8.767419 0.119028 H 7.715084 13.001159 7.887374 0.124547 H 11.893804 3.507711 3.069540 0.123642 H 12.964799 2.356389 4.782443 0.125588 H 0.715510 4.970199 4.657396 0.126020 H -0.373792 6.158295 3.029431 0.119990 H 0.086959 1.142835 3.909476 0.125520 H -4.265683 10.636283 3.069540 0.123645 H -5.336678 11.787605 4.782443 0.125588 H 6.912611 9.173795 4.657396 0.126020 H 8.001913 7.985699 3.029431 0.119989 H 7.541162 13.001159 3.909476 0.125519 C 4.969875 8.412848 13.589735 0.598639 C 5.656254 9.185675 14.664664 -0.030821 C 5.083073 10.332470 15.190096 -0.089557 C 5.735583 11.032881 16.209344 -0.202294 C 6.972412 10.613087 16.670601 0.204486 C 7.520421 9.473364 16.144225 -0.198867 C 6.869131 8.764184 15.161548 -0.083041 C 7.656347 13.454050 16.516770 -0.179234 C 2.658246 5.731146 13.589735 0.598639 C 1.971867 4.958319 14.664664 -0.030821 C 2.545048 3.811524 15.190096 -0.089558 C 1.892538 3.111113 16.209344 -0.202294 C 0.655709 3.530907 16.670601 0.204486 C 0.107700 4.670630 16.144225 -0.198867 C 0.758990 5.379810 15.161548 -0.083041 C -0.028226 0.689944 16.516770 -0.179223 C 10.286390 8.412848 21.800815 0.601459 C 9.600008 9.185675 20.725886 -0.034258 C -5.083115 10.332470 20.200454 -0.091602 C -5.735629 11.032881 19.181206 -0.199297 C 8.283844 10.613087 18.719949 0.206563 C 7.735840 9.473364 19.246325 -0.198724 C 8.387133 8.764184 20.229002 -0.081732 C 7.599898 13.454050 18.873780 -0.180384 C -2.658269 5.731146 21.800815 0.601459 C -1.971887 4.958319 20.725886 -0.034258 C 12.711236 3.811524 20.200454 -0.091601 C 13.363750 3.111113 19.181206 -0.199297 C -0.655723 3.530907 18.719949 0.206563 C -0.107719 4.670630 19.246325 -0.198724 C -0.759012 5.379810 20.229002 -0.081732 C 0.028223 0.689944 18.873780 -0.180373 C 2.658246 5.731146 10.003965 0.598639 C 1.971867 4.958319 8.929036 -0.030823 C 2.545048 3.811524 8.403604 -0.089559 C 1.892538 3.111113 7.384356 -0.202294 C 0.655709 3.530907 6.923099 0.204487 C 0.107700 4.670630 7.449475 -0.198868 C 0.758990 5.379810 8.432152 -0.083042 C -0.028226 0.689944 7.076930 -0.179234 C 4.969875 8.412848 10.003965 0.598639 C 5.656254 9.185675 8.929036 -0.030823 C 5.083073 10.332470 8.403604 -0.089558 C 5.735583 11.032881 7.384356 -0.202294 C 6.972412 10.613087 6.923099 0.204487 C 7.520421 9.473364 7.449475 -0.198867 C 6.869131 8.764184 8.432152 -0.083041 C 7.656347 13.454050 7.076930 -0.179223 C -2.658269 5.731146 1.792885 0.601459 C -1.971887 4.958319 2.867814 -0.034259 C 12.711236 3.811524 3.393246 -0.091602 C 13.363750 3.111113 4.412494 -0.199297 C -0.655723 3.530907 4.873751 0.206565 C -0.107719 4.670630 4.347375 -0.198725 C -0.759012 5.379810 3.364698 -0.081734 C 0.028223 0.689944 4.719920 -0.180385 C 10.286390 8.412848 1.792885 0.601459 C 9.600008 9.185675 2.867814 -0.034259 C -5.083115 10.332470 3.393246 -0.091602 C -5.735629 11.032881 4.412494 -0.199297 C 8.283844 10.613087 4.873751 0.206565 C 7.735840 9.473364 4.347375 -0.198725 C 8.387133 8.764184 3.364698 -0.081733 C 7.599898 13.454050 4.719920 -0.180374 C 7.628124 12.735535 17.695275 0.183369 C -0.000003 1.408459 17.695275 0.183367 C -0.000003 1.408459 5.898425 0.183369 C 7.628124 12.735535 5.898425 0.183367 N 7.628127 11.325096 17.695275 -0.163147 N -0.000006 2.818898 17.695275 -0.163147 N -0.000006 2.818898 5.898425 -0.163150 N 7.628127 11.325096 5.898425 -0.163150 O 5.537412 7.382882 13.173778 -0.539428 O 3.870047 8.871113 13.174014 -0.541768 O 2.090709 6.761112 13.173778 -0.539433 O 3.758074 5.272881 13.174014 -0.541762 O 9.718858 7.382882 22.216772 -0.538991 O -3.870084 8.871113 22.216536 -0.543772 O -2.090737 6.761112 22.216772 -0.538990 O 11.498205 5.272881 22.216536 -0.543773 O 2.090709 6.761112 10.419922 -0.539433 O 3.758074 5.272881 10.419686 -0.541762 O 5.537412 7.382882 10.419922 -0.539428 O 3.870047 8.871113 10.419686 -0.541767 O -2.090737 6.761112 1.376928 -0.538990 O 11.498205 5.272881 1.377164 -0.543772 O 9.718858 7.382882 1.376928 -0.538991 O -3.870084 8.871113 1.377164 -0.543771 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 Cu 4.808773 6.198464 11.796850 0.861028 52.123946 0.75929194E+03 0.19249590E+05 12.242492 9.555396 0.994563 2.252060 0.995894 39.941504 96.754656 0.535764 0.450941 -1.112136 0.109801 -0.088576 0.000000 0.141074 0.086711 -0.000000 -0.000000 -0.025685 0.170093 -0.116005 0.056698 0.059308 16.809272 13.634670 6.691834 0.000001 15.212517 0.000001 21.580629 0.640507 2 Cu 2.819348 7.945530 11.796850 0.861065 52.122374 0.75926317E+03 0.19248652E+05 12.242174 9.555147 0.994640 2.252089 0.995894 39.941182 96.752922 0.535777 0.450935 -1.112141 -0.109791 0.088568 0.000000 0.141062 0.086697 0.000000 -0.000000 -0.025680 0.170066 -0.115987 0.056689 0.059298 16.808828 13.634309 6.691651 0.000000 15.212121 0.000001 21.580054 -0.640582 3 Cu 10.447502 6.198464 0.000000 0.861468 52.138051 0.75952015E+03 0.19257048E+05 12.244861 9.557201 0.996644 2.252334 0.996002 39.944900 96.770786 0.535676 0.450976 -1.112101 -0.105857 -0.092315 -0.000000 0.140455 -0.086181 -0.000000 -0.000000 -0.026688 0.170987 -0.115706 0.056996 0.058710 16.811924 13.636852 -6.692709 0.000001 15.215046 -0.000002 21.583872 0.640755 4 Cu -2.819381 7.945530 0.000000 0.861464 52.138005 0.75952060E+03 0.19257068E+05 12.244878 9.557226 0.996617 2.252326 0.996002 39.944814 96.770711 0.535673 0.450978 -1.112100 0.105861 0.092318 -0.000000 0.140460 -0.086185 0.000000 0.000000 -0.026689 0.170994 -0.115711 0.056998 0.058713 16.811930 13.636863 -6.692702 0.000002 15.215053 -0.000001 21.583873 -0.640839 5 H 4.265640 10.636283 14.866390 0.123067 1.134023 0.81658546E+01 0.78935822E+02 1.670971 1.576712 -0.903889 2.459171 0.998969 3.159414 8.205732 0.555008 1.141653 -0.744634 -0.036365 0.015079 -0.014678 0.042014 -0.012917 0.006134 0.004923 0.005849 -0.022595 -0.016280 -0.000861 0.017142 1.711667 2.040961 -0.129430 0.377171 1.497800 0.043821 1.596238 -0.000264 6 H 5.336630 11.787605 16.579293 0.126394 1.165575 0.85396458E+01 0.83749333E+02 1.724481 1.629583 -0.994491 2.413575 0.998334 3.234010 8.550482 0.535575 1.166123 -0.738296 -0.020960 0.027935 0.012866 0.037218 -0.014145 0.006045 0.008802 0.007721 -0.012113 -0.019843 0.003144 0.016699 1.782026 1.608704 -0.173239 -0.015680 2.131004 0.409216 1.606370 0.000081 7 H 8.343652 9.173795 16.454246 0.127340 1.147387 0.83606765E+01 0.81599798E+02 1.710955 1.615745 -0.931369 2.444558 0.998784 3.209586 8.478587 0.535948 1.170943 -0.737186 0.031409 -0.015869 0.007732 0.036029 -0.010599 0.006052 0.008659 0.003242 -0.034106 -0.019202 0.002746 0.016456 1.770379 2.084863 -0.221389 0.400395 1.518950 0.014180 1.707324 -0.000079 8 H 7.254354 7.985699 14.826281 0.119028 1.134178 0.81491603E+01 0.78660372E+02 1.663720 1.568607 -0.894443 2.460199 0.998968 3.166455 8.192934 0.560423 1.132261 -0.746873 0.018330 -0.034949 -0.013300 0.041645 -0.012880 0.004120 0.006458 0.000192 -0.024567 -0.016018 -0.001072 0.017090 1.707713 1.527758 -0.195054 0.004634 1.974652 0.395261 1.620728 0.000234 9 H 7.715084 13.001159 15.706326 0.124550 1.159689 0.84513675E+01 0.82704728E+02 1.723339 1.624497 -0.916185 2.450123 0.998848 3.223057 8.524502 0.534516 1.170961 -0.737210 0.005259 -0.013095 -0.034942 0.037684 -0.005494 -0.002941 -0.000894 -0.020420 0.047937 -0.019847 0.003603 0.016244 1.789090 1.339713 0.057786 -0.012920 1.977939 0.400428 2.049616 -0.000001 10 H 3.362481 3.507711 14.866390 0.123071 1.134013 0.81657648E+01 0.78934697E+02 1.670957 1.576700 -0.903884 2.459174 0.998969 3.159400 8.205669 0.555012 1.141648 -0.744635 0.036364 -0.015079 -0.014678 0.042014 -0.012917 -0.006134 -0.004923 0.005849 -0.022594 -0.016280 -0.000861 0.017142 1.711652 2.040942 -0.129429 -0.377165 1.497788 -0.043820 1.596224 0.000250 11 H 2.291491 2.356389 16.579293 0.126394 1.165585 0.85397330E+01 0.83750441E+02 1.724494 1.629595 -0.994495 2.413573 0.998334 3.234019 8.550532 0.535571 1.166128 -0.738295 0.020960 -0.027935 0.012866 0.037218 -0.014145 -0.006045 -0.008802 0.007720 -0.012113 -0.019843 0.003145 0.016699 1.782040 1.608717 -0.173242 0.015680 2.131023 -0.409221 1.606382 -0.000084 12 H -0.715531 4.970199 16.454246 0.127340 1.147400 0.83608139E+01 0.81601593E+02 1.710982 1.615769 -0.931369 2.444558 0.998784 3.209600 8.478688 0.535938 1.170958 -0.737183 -0.031409 0.015869 0.007732 0.036029 -0.010600 -0.006053 -0.008659 0.003241 -0.034106 -0.019202 0.002746 0.016456 1.770407 2.084899 -0.221394 -0.400405 1.518972 -0.014181 1.707351 0.000084 13 H 0.373767 6.158295 14.826281 0.119025 1.134191 0.81492831E+01 0.78661934E+02 1.663742 1.568626 -0.894446 2.460197 0.998968 3.166472 8.193025 0.560416 1.132271 -0.746870 -0.018330 0.034949 -0.013300 0.041646 -0.012881 -0.004120 -0.006458 0.000192 -0.024567 -0.016018 -0.001072 0.017090 1.707735 1.527777 -0.195057 -0.004635 1.974679 -0.395269 1.620750 -0.000237 14 H -0.086963 1.142835 15.706326 0.124548 1.159709 0.84515564E+01 0.82707112E+02 1.723368 1.624522 -0.916191 2.450119 0.998848 3.223077 8.524607 0.534508 1.170970 -0.737208 -0.005259 0.013095 -0.034942 0.037684 -0.005494 0.002941 0.000894 -0.020421 0.047938 -0.019848 0.003603 0.016244 1.789121 1.339731 0.057788 0.012920 1.977976 -0.400441 2.049656 -0.000000 15 H -4.265683 10.636283 20.524160 0.123645 1.131951 0.81483673E+01 0.78724584E+02 1.668750 1.574859 -0.900193 2.460743 0.998945 3.157577 8.198767 0.555421 1.141416 -0.744672 0.036545 0.015353 0.014993 0.042380 0.012756 0.005582 -0.004747 0.005997 -0.021779 -0.015666 -0.001160 0.016826 1.709296 2.037623 0.129057 0.376150 1.496067 -0.043788 1.594197 -0.000253 16 H -5.336678 11.787605 18.811257 0.125589 1.168617 0.85640260E+01 0.84025230E+02 1.725105 1.629994 -0.990330 2.414176 0.998392 3.238535 8.556640 0.536598 1.163389 -0.738932 0.020610 0.028494 -0.012518 0.037328 0.014010 0.005777 -0.008873 0.007895 -0.011981 -0.019678 0.003092 0.016586 1.782730 1.609109 0.173628 -0.015893 2.132245 -0.409708 1.606835 0.000083 17 H 6.912611 9.173795 18.936304 0.126019 1.150477 0.83866657E+01 0.81899736E+02 1.712188 1.616766 -0.925223 2.446352 0.998850 3.215490 8.490741 0.536632 1.168789 -0.737681 -0.032416 -0.015669 -0.008146 0.036915 0.010689 0.005868 -0.008651 0.003236 -0.034291 -0.019146 0.002558 0.016588 1.771725 2.086733 0.221734 0.400972 1.519912 -0.014125 1.708531 -0.000078 18 H 8.001913 7.985699 20.564269 0.119988 1.130248 0.81141287E+01 0.78233389E+02 1.659352 1.564819 -0.885522 2.463914 0.999041 3.160902 8.172381 0.561356 1.131664 -0.747015 -0.018444 -0.034586 0.013796 0.041554 0.012377 0.004039 -0.005954 -0.000092 -0.025704 -0.015428 -0.001313 0.016741 1.703066 1.523950 0.194198 0.004608 1.968793 -0.393446 1.616456 0.000235 19 H 7.541162 13.001159 19.684224 0.125522 1.161510 0.84691991E+01 0.82937694E+02 1.726617 1.627379 -0.932453 2.443601 0.998668 3.223756 8.534326 0.533372 1.172644 -0.736814 -0.005582 -0.012522 0.034861 0.037460 0.005583 -0.003092 0.000848 -0.020173 0.047942 -0.019806 0.003538 0.016268 1.792641 1.341818 -0.057958 -0.012946 1.982168 -0.401676 2.053936 0.000005 20 H 11.893804 3.507711 20.524160 0.123643 1.131962 0.81484672E+01 0.78725876E+02 1.668770 1.574877 -0.900191 2.460745 0.998945 3.157585 8.198834 0.555413 1.141428 -0.744669 -0.036545 -0.015353 0.014993 0.042380 0.012756 -0.005582 0.004747 0.005996 -0.021779 -0.015666 -0.001160 0.016826 1.709317 2.037650 0.129059 -0.376158 1.496084 0.043790 1.594216 0.000254 21 H 12.964799 2.356389 18.811257 0.125589 1.168629 0.85641514E+01 0.84026872E+02 1.725128 1.630015 -0.990330 2.414176 0.998392 3.238545 8.556722 0.536590 1.163402 -0.738930 -0.020610 -0.028494 -0.012518 0.037328 0.014010 -0.005778 0.008873 0.007895 -0.011981 -0.019678 0.003092 0.016586 1.782755 1.609130 0.173631 0.015893 2.132278 0.409718 1.606857 -0.000084 22 H 0.715510 4.970199 18.936304 0.126020 1.150472 0.83866146E+01 0.81899074E+02 1.712179 1.616757 -0.925222 2.446353 0.998850 3.215484 8.490704 0.536636 1.168784 -0.737682 0.032416 0.015669 -0.008146 0.036915 0.010689 -0.005867 0.008651 0.003236 -0.034291 -0.019146 0.002558 0.016588 1.771716 2.086721 0.221733 -0.400968 1.519905 0.014124 1.708521 0.000085 23 H -0.373792 6.158295 20.564269 0.119991 1.130234 0.81139983E+01 0.78231720E+02 1.659327 1.564797 -0.885524 2.463913 0.999041 3.160889 8.172293 0.561366 1.131651 -0.747018 0.018444 0.034586 0.013796 0.041554 0.012377 -0.004039 0.005954 -0.000092 -0.025705 -0.015428 -0.001313 0.016741 1.703040 1.523928 0.194194 -0.004608 1.968760 0.393436 1.616432 -0.000226 24 H 0.086959 1.142835 19.684224 0.125522 1.161512 0.84692097E+01 0.82937782E+02 1.726614 1.627376 -0.932457 2.443598 0.998668 3.223759 8.534319 0.533374 1.172639 -0.736815 0.005582 0.012522 0.034861 0.037460 0.005583 0.003092 -0.000848 -0.020173 0.047942 -0.019806 0.003538 0.016268 1.792638 1.341816 -0.057958 0.012946 1.982164 0.401676 2.053933 0.000006 25 H 3.362481 3.507711 8.727310 0.123070 1.134018 0.81658071E+01 0.78935223E+02 1.670963 1.576705 -0.903887 2.459173 0.998969 3.159407 8.205698 0.555011 1.141650 -0.744634 0.036364 -0.015079 0.014678 0.042014 -0.012917 0.006134 0.004923 0.005849 -0.022594 -0.016280 -0.000861 0.017142 1.711658 2.040950 -0.129430 0.377167 1.497793 0.043820 1.596230 0.000249 26 H 2.291491 2.356389 7.014407 0.126393 1.165569 0.85395837E+01 0.83748500E+02 1.724467 1.629571 -0.994494 2.413573 0.998334 3.234007 8.550439 0.535580 1.166115 -0.738298 0.020960 -0.027935 -0.012866 0.037218 -0.014145 0.006045 0.008802 0.007721 -0.012113 -0.019843 0.003144 0.016698 1.782012 1.608692 -0.173237 -0.015680 2.130985 0.409210 1.606358 -0.000086 27 H -0.715531 4.970199 7.139454 0.127339 1.147401 0.83608202E+01 0.81601676E+02 1.710983 1.615770 -0.931369 2.444558 0.998784 3.209601 8.478694 0.535938 1.170959 -0.737182 -0.031409 0.015869 -0.007732 0.036029 -0.010600 0.006053 0.008659 0.003241 -0.034106 -0.019202 0.002746 0.016456 1.770409 2.084901 -0.221394 0.400406 1.518974 0.014181 1.707353 0.000083 28 H 0.373767 6.158295 8.767419 0.119024 1.134188 0.81492574E+01 0.78661604E+02 1.663737 1.568622 -0.894448 2.460196 0.998968 3.166472 8.193014 0.560418 1.132269 -0.746871 -0.018330 0.034949 0.013300 0.041646 -0.012881 0.004120 0.006458 0.000192 -0.024568 -0.016018 -0.001072 0.017090 1.707730 1.527773 -0.195056 0.004635 1.974673 0.395267 1.620745 -0.000238 29 H -0.086963 1.142835 7.887374 0.124546 1.159716 0.84516267E+01 0.82708061E+02 1.723384 1.624537 -0.916191 2.450120 0.998848 3.223086 8.524674 0.534501 1.170981 -0.737205 -0.005259 0.013095 0.034943 0.037684 -0.005494 -0.002941 -0.000894 -0.020421 0.047937 -0.019847 0.003603 0.016244 1.789138 1.339742 0.057789 -0.012920 1.977997 0.400446 2.049675 -0.000001 30 H 4.265640 10.636283 8.727310 0.123066 1.134022 0.81658451E+01 0.78935693E+02 1.670969 1.576710 -0.903890 2.459171 0.998969 3.159415 8.205728 0.555009 1.141652 -0.744634 -0.036365 0.015079 0.014678 0.042014 -0.012917 -0.006134 -0.004923 0.005849 -0.022595 -0.016280 -0.000861 0.017142 1.711664 2.040958 -0.129430 -0.377170 1.497799 -0.043821 1.596235 -0.000265 31 H 5.336630 11.787605 7.014407 0.126394 1.165559 0.85394874E+01 0.83747269E+02 1.724451 1.629558 -0.994493 2.413574 0.998334 3.233997 8.550381 0.535585 1.166108 -0.738300 -0.020960 0.027935 -0.012866 0.037218 -0.014145 -0.006044 -0.008802 0.007721 -0.012113 -0.019843 0.003144 0.016699 1.781995 1.608678 -0.173234 0.015680 2.130963 -0.409204 1.606344 0.000080 32 H 8.343652 9.173795 7.139454 0.127340 1.147383 0.83606474E+01 0.81599428E+02 1.710951 1.615741 -0.931367 2.444559 0.998784 3.209583 8.478570 0.535949 1.170941 -0.737186 0.031409 -0.015869 -0.007732 0.036029 -0.010599 -0.006052 -0.008659 0.003242 -0.034106 -0.019202 0.002746 0.016456 1.770374 2.084856 -0.221388 -0.400393 1.518947 -0.014180 1.707320 -0.000080 33 H 7.254354 7.985699 8.767419 0.119028 1.134180 0.81491802E+01 0.78660631E+02 1.663724 1.568611 -0.894443 2.460199 0.998968 3.166457 8.192949 0.560422 1.132264 -0.746872 0.018330 -0.034949 0.013300 0.041645 -0.012880 -0.004120 -0.006458 0.000192 -0.024567 -0.016018 -0.001072 0.017090 1.707717 1.527762 -0.195055 -0.004634 1.974657 -0.395262 1.620732 0.000232 34 H 7.715084 13.001159 7.887374 0.124547 1.159712 0.84515792E+01 0.82707395E+02 1.723371 1.624524 -0.916195 2.450117 0.998848 3.223084 8.524630 0.534507 1.170970 -0.737208 0.005259 -0.013095 0.034942 0.037684 -0.005494 0.002941 0.000894 -0.020421 0.047937 -0.019848 0.003603 0.016244 1.789124 1.339733 0.057788 0.012920 1.977980 -0.400442 2.049658 -0.000002 35 H 11.893804 3.507711 3.069540 0.123642 1.131957 0.81484240E+01 0.78725323E+02 1.668762 1.574870 -0.900192 2.460744 0.998945 3.157583 8.198811 0.555416 1.141424 -0.744670 -0.036545 -0.015353 -0.014993 0.042380 0.012756 0.005582 -0.004748 0.005997 -0.021779 -0.015666 -0.001160 0.016826 1.709308 2.037639 0.129058 0.376155 1.496077 -0.043789 1.594209 0.000252 36 H 12.964799 2.356389 4.782443 0.125588 1.168623 0.85640858E+01 0.84026025E+02 1.725118 1.630005 -0.990328 2.414177 0.998392 3.238539 8.556682 0.536593 1.163397 -0.738931 -0.020610 -0.028494 0.012518 0.037328 0.014010 0.005778 -0.008873 0.007895 -0.011981 -0.019678 0.003092 0.016586 1.782743 1.609120 0.173629 -0.015893 2.132262 -0.409713 1.606847 -0.000085 37 H 0.715510 4.970199 4.657396 0.126020 1.150455 0.83864530E+01 0.81896963E+02 1.712148 1.616730 -0.925224 2.446352 0.998850 3.215469 8.490590 0.536647 1.168767 -0.737686 0.032416 0.015669 0.008146 0.036915 0.010689 0.005867 -0.008651 0.003236 -0.034291 -0.019146 0.002558 0.016588 1.771682 2.086678 0.221726 0.400955 1.519879 -0.014124 1.708489 0.000084 38 H -0.373792 6.158295 3.029431 0.119990 1.130226 0.81139178E+01 0.78230688E+02 1.659312 1.564784 -0.885526 2.463912 0.999041 3.160884 8.172245 0.561371 1.131642 -0.747020 0.018444 0.034586 -0.013796 0.041554 0.012377 0.004039 -0.005954 -0.000092 -0.025705 -0.015428 -0.001313 0.016741 1.703024 1.523915 0.194191 0.004608 1.968740 -0.393430 1.616417 -0.000228 39 H 0.086959 1.142835 3.909476 0.125520 1.161510 0.84691932E+01 0.82937594E+02 1.726614 1.627376 -0.932459 2.443599 0.998668 3.223760 8.534325 0.533374 1.172641 -0.736814 0.005582 0.012522 -0.034861 0.037460 0.005583 -0.003092 0.000848 -0.020173 0.047942 -0.019806 0.003538 0.016268 1.792637 1.341816 -0.057958 -0.012946 1.982163 -0.401674 2.053931 0.000006 40 H -4.265683 10.636283 3.069540 0.123645 1.131942 0.81482810E+01 0.78723479E+02 1.668734 1.574845 -0.900195 2.460743 0.998945 3.157571 8.198716 0.555427 1.141408 -0.744674 0.036545 0.015353 -0.014993 0.042380 0.012756 -0.005582 0.004748 0.005997 -0.021779 -0.015666 -0.001160 0.016826 1.709279 2.037601 0.129055 -0.376144 1.496054 0.043788 1.594182 -0.000255 41 H -5.336678 11.787605 4.782443 0.125588 1.168606 0.85639191E+01 0.84023837E+02 1.725086 1.629977 -0.990331 2.414175 0.998392 3.238526 8.556572 0.536605 1.163380 -0.738935 0.020610 0.028494 0.012518 0.037328 0.014010 -0.005777 0.008873 0.007896 -0.011981 -0.019678 0.003091 0.016586 1.782709 1.609092 0.173625 0.015893 2.132218 0.409701 1.606818 0.000082 42 H 6.912611 9.173795 4.657396 0.126020 1.150457 0.83864703E+01 0.81897198E+02 1.712152 1.616734 -0.925222 2.446352 0.998850 3.215470 8.490604 0.536645 1.168770 -0.737685 -0.032416 -0.015669 0.008146 0.036915 0.010689 -0.005867 0.008651 0.003236 -0.034291 -0.019146 0.002558 0.016588 1.771686 2.086683 0.221726 -0.400957 1.519882 0.014124 1.708494 -0.000079 43 H 8.001913 7.985699 3.029431 0.119989 1.130240 0.81140473E+01 0.78232353E+02 1.659337 1.564806 -0.885523 2.463914 0.999041 3.160895 8.172331 0.561362 1.131656 -0.747016 -0.018444 -0.034586 -0.013796 0.041554 0.012377 -0.004039 0.005954 -0.000092 -0.025705 -0.015429 -0.001313 0.016741 1.703051 1.523937 0.194195 -0.004608 1.968773 0.393440 1.616441 0.000233 44 H 7.541162 13.001159 3.909476 0.125519 1.161522 0.84693010E+01 0.82938934E+02 1.726628 1.627388 -0.932463 2.443596 0.998668 3.223772 8.534378 0.533371 1.172643 -0.736814 -0.005582 -0.012522 -0.034861 0.037460 0.005583 0.003092 -0.000848 -0.020173 0.047942 -0.019806 0.003538 0.016268 1.792653 1.341825 -0.057959 0.012946 1.982182 0.401682 2.053952 0.000004 45 C 4.969875 8.412848 13.589735 0.598639 24.104376 0.25262284E+03 0.52448241E+04 7.861610 5.670735 -0.021658 2.052858 0.999611 22.248057 62.383943 0.618031 0.477350 -1.016831 -0.026734 -0.029473 -0.043904 0.059253 0.020965 -0.067789 -0.077354 -0.000295 0.027471 -0.090275 -0.025356 0.115631 10.715845 9.408198 2.621868 5.193753 9.925971 5.787572 12.813365 0.000160 46 C 5.656254 9.185675 14.664664 -0.030821 40.521992 0.42438025E+03 0.98279147E+04 10.259308 6.795220 0.005638 2.008716 0.999473 26.940881 74.633530 0.648212 0.408022 -1.079344 0.017656 0.021207 0.027556 0.038997 -0.009874 0.008467 0.006275 0.002788 -0.016252 -0.016753 0.003682 0.013071 15.079416 13.194768 3.858067 8.251180 13.878216 9.082223 18.165264 -0.000065 47 C 5.083073 10.332470 15.190096 -0.089557 34.810407 0.41161473E+03 0.95455530E+04 9.311313 6.778738 0.013932 1.975211 0.999643 28.953290 82.665964 0.630896 0.418637 -1.062799 0.021001 0.002581 0.016764 0.026996 -0.018773 0.009747 -0.006915 0.032291 -0.036567 -0.019697 -0.014160 0.033857 11.984060 10.338167 2.037874 5.056304 12.190005 6.729719 13.424006 0.000797 48 C 5.735583 11.032881 16.209344 -0.202294 37.552869 0.44929038E+03 0.10649518E+05 9.752789 7.054979 0.116119 1.997919 0.999677 30.252029 87.312417 0.622025 0.415428 -1.064887 -0.018372 -0.010370 -0.027877 0.034960 -0.025064 -0.009108 0.019331 -0.015005 -0.037515 -0.024316 -0.016390 0.040706 12.691105 12.391868 2.332950 6.401085 12.002206 6.088088 13.679242 0.000482 49 C 6.972412 10.613087 16.670601 0.204486 35.803777 0.37059910E+03 0.83644962E+04 9.675769 6.537531 -0.090384 1.991532 0.999541 25.447806 71.475414 0.627504 0.432468 -1.055116 0.022179 0.023275 0.031992 0.045356 0.020258 0.027781 0.009855 -0.028213 0.039456 -0.040149 0.000097 0.040052 13.610145 11.620167 2.232581 6.802697 13.852319 7.063180 15.357948 0.000003 50 C 7.520421 9.473364 16.144225 -0.198867 37.146601 0.43179287E+03 0.10142964E+05 9.690081 6.923382 0.111959 2.000674 0.999689 29.952570 86.318501 0.626360 0.416287 -1.063358 -0.015840 -0.025426 -0.019559 0.035777 -0.017986 0.009570 -0.003986 0.036036 -0.048817 -0.018342 -0.017322 0.035664 12.708223 10.636392 1.548732 5.540161 12.625088 6.918562 14.863188 -0.000466 51 C 6.869131 8.764184 15.161548 -0.083041 34.492665 0.39721188E+03 0.91344883E+04 9.259627 6.661473 0.016828 1.980305 0.999640 28.643377 81.572593 0.635762 0.418938 -1.062073 0.001830 0.020453 0.018203 0.027441 -0.019940 -0.012257 0.008467 -0.024605 -0.027096 -0.023034 -0.009318 0.032353 12.041851 11.717032 2.073579 6.381148 10.459383 5.768926 13.949138 -0.000840 52 C 7.656347 13.454050 16.516770 -0.179234 38.376784 0.43495272E+03 0.10232034E+05 9.894448 6.936853 0.069914 1.984236 0.999660 29.984223 86.367722 0.627584 0.414872 -1.064659 -0.005598 0.042524 -0.007282 0.043504 -0.004024 -0.005592 0.019613 -0.014708 0.089427 -0.023298 -0.015656 0.038954 13.331464 5.184898 0.567563 0.075221 24.541562 -1.049728 10.267932 -0.000023 53 C 2.658246 5.731146 13.589735 0.598639 24.104371 0.25262275E+03 0.52448219E+04 7.861610 5.670735 -0.021658 2.052858 0.999611 22.248053 62.383933 0.618031 0.477351 -1.016831 0.026733 0.029475 -0.043904 0.059253 0.020965 0.067789 0.077354 -0.000295 0.027471 -0.090275 -0.025356 0.115631 10.715847 9.408208 2.621870 -5.193763 9.925962 -5.787567 12.813370 -0.000161 54 C 1.971867 4.958319 14.664664 -0.030821 40.521990 0.42438009E+03 0.98279104E+04 10.259310 6.795219 0.005638 2.008716 0.999473 26.940875 74.633518 0.648212 0.408022 -1.079344 -0.017656 -0.021206 0.027556 0.038997 -0.009874 -0.008466 -0.006276 0.002786 -0.016252 -0.016752 0.003682 0.013070 15.079421 13.194766 3.858066 -8.251179 13.878225 -9.082230 18.165271 0.000070 55 C 2.545048 3.811524 15.190096 -0.089558 34.810416 0.41161502E+03 0.95455594E+04 9.311310 6.778738 0.013932 1.975210 0.999643 28.953294 82.665922 0.630897 0.418637 -1.062800 -0.021001 -0.002582 0.016764 0.026996 -0.018773 -0.009747 0.006916 0.032291 -0.036566 -0.019697 -0.014159 0.033856 11.984051 10.338149 2.037868 -5.056289 12.190008 -6.729719 13.423995 -0.000806 56 C 1.892538 3.111113 16.209344 -0.202294 37.552862 0.44929033E+03 0.10649517E+05 9.752787 7.054978 0.116116 1.997918 0.999677 30.252044 87.312492 0.622025 0.415428 -1.064887 0.018372 0.010371 -0.027877 0.034961 -0.025063 0.009108 -0.019331 -0.015005 -0.037514 -0.024315 -0.016390 0.040705 12.691097 12.391854 2.332934 -6.401066 12.002211 -6.088085 13.679225 -0.000484 57 C 0.655709 3.530907 16.670601 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0.414592 -1.064870 -0.007739 -0.042503 -0.006011 0.043618 0.003498 -0.006256 -0.019541 -0.013237 0.085857 -0.021878 -0.016122 0.038000 13.331871 5.184389 -0.565776 0.075334 24.541656 1.049637 10.269568 0.000029 101 C 10.286390 8.412848 1.792885 0.601459 24.039153 0.25180612E+03 0.52237231E+04 7.849571 5.663027 -0.025317 2.052548 0.999568 22.207300 62.248319 0.618201 0.477598 -1.016683 0.027275 -0.028930 -0.042889 0.058483 -0.020421 0.067392 -0.079305 -0.001546 0.026273 -0.091851 -0.024634 0.116485 10.697082 9.392461 -2.614753 -5.182444 9.909485 5.775312 12.789299 0.000170 102 C 9.600008 9.185675 2.867814 -0.034259 40.615255 0.42565379E+03 0.98630988E+04 10.263936 6.798116 0.030530 2.015533 0.999396 26.996613 74.767505 0.649228 0.407148 -1.080109 -0.017407 0.023397 0.028381 0.040693 0.008718 -0.007836 0.006025 0.002175 -0.014164 -0.015375 0.003903 0.011472 15.085806 13.200769 -3.860499 -8.255696 13.882916 9.085774 18.173733 -0.000067 103 C -5.083115 10.332470 3.393246 -0.091602 34.871527 0.41253390E+03 0.95723174E+04 9.322739 6.787197 0.014264 1.975115 0.999637 28.985487 82.784625 0.630371 0.418748 -1.062717 -0.020796 0.001062 0.015750 0.026109 0.017648 -0.009386 -0.007214 0.031988 -0.037242 -0.019413 -0.013538 0.032952 11.999435 10.348528 -2.042257 -5.062528 12.207046 6.740852 13.442731 0.000809 104 C -5.735629 11.032881 4.412494 -0.199297 37.433728 0.44754693E+03 0.10597559E+05 9.732526 7.041420 0.116341 1.998553 0.999662 30.192897 87.089276 0.622624 0.415445 -1.064909 0.019772 -0.010634 -0.028786 0.036505 0.024376 0.008895 0.020737 -0.013432 -0.036138 -0.025401 -0.015108 0.040510 12.662442 12.363162 -2.323810 -6.382758 11.977118 6.072931 13.647046 0.000485 105 C 8.283844 10.613087 4.873751 0.206565 35.796818 0.37057651E+03 0.83634123E+04 9.672920 6.536301 -0.081981 1.993956 0.999513 25.442351 71.445182 0.627745 0.432332 -1.055256 -0.022500 0.023482 0.033738 0.046860 -0.021753 -0.028253 0.012176 -0.029305 0.043090 -0.041403 -0.001736 0.043139 13.605238 11.617256 -2.231106 -6.800793 13.845898 7.058982 15.352560 0.000003 106 C 7.735840 9.473364 4.347375 -0.198725 37.124403 0.43149304E+03 0.10133739E+05 9.684029 6.919525 0.112326 2.001013 0.999727 29.948780 86.286569 0.626758 0.416112 -1.063514 0.014078 -0.026486 -0.018519 0.035251 0.017693 -0.009549 -0.004823 0.038422 -0.050032 -0.019418 -0.017168 0.036586 12.699202 10.632714 -1.546889 -5.537984 12.612913 6.910215 14.851979 -0.000465 107 C 8.387133 8.764184 3.364698 -0.081733 34.498591 0.39730439E+03 0.91374694E+04 9.263540 6.664721 0.016966 1.980343 0.999659 28.640019 81.576220 0.635231 0.419249 -1.061839 -0.000424 0.021306 0.018629 0.028305 0.018308 0.010206 0.007617 -0.024584 -0.027396 -0.020802 -0.009258 0.030060 12.046901 11.724901 -2.076064 -6.387024 10.459812 5.769242 13.955990 -0.000838 108 C 7.599898 13.454050 4.719920 -0.180374 38.393292 0.43514770E+03 0.10237462E+05 9.894288 6.936054 0.077394 1.986196 0.999631 29.998557 86.404151 0.627959 0.414591 -1.064871 0.007739 0.042503 -0.006011 0.043618 0.003497 0.006256 0.019541 -0.013238 0.085856 -0.021879 -0.016122 0.038000 13.331761 5.184351 -0.565767 -0.075333 24.541429 -1.049596 10.269503 -0.000018 109 C 7.628124 12.735535 17.695275 0.183369 37.971191 0.37596075E+03 0.85061003E+04 10.019747 6.556063 -0.041377 2.004415 0.999620 25.610866 71.746527 0.631456 0.428721 -1.058649 -0.001271 -0.047602 0.000107 0.047619 -0.000493 0.014914 -0.000179 -0.073581 -0.056686 -0.038620 -0.007622 0.046243 14.726336 5.423501 0.001247 0.704812 27.861592 0.002710 10.893914 0.000039 110 C -0.000003 1.408459 17.695275 0.183367 37.971330 0.37596235E+03 0.85061456E+04 10.019772 6.556079 -0.041377 2.004414 0.999620 25.610915 71.746706 0.631455 0.428721 -1.058649 0.001271 0.047602 0.000107 0.047620 -0.000493 -0.014914 0.000179 -0.073582 -0.056686 -0.038621 -0.007622 0.046243 14.726375 5.423513 0.001245 -0.704815 27.861668 -0.002717 10.893945 -0.000037 111 C -0.000003 1.408459 5.898425 0.183369 37.971111 0.37595989E+03 0.85060770E+04 10.019738 6.556059 -0.041378 2.004415 0.999620 25.610834 71.746448 0.631456 0.428722 -1.058649 0.001271 0.047602 -0.000107 0.047619 -0.000493 0.014913 -0.000179 -0.073579 -0.056688 -0.038619 -0.007622 0.046242 14.726316 5.423495 0.001243 0.704812 27.861531 0.002709 10.893923 -0.000036 112 C 7.628124 12.735535 5.898425 0.183367 37.971264 0.37596145E+03 0.85061207E+04 10.019765 6.556073 -0.041378 2.004414 0.999620 25.610881 71.746600 0.631455 0.428722 -1.058649 -0.001271 -0.047602 -0.000107 0.047619 -0.000493 -0.014914 0.000179 -0.073580 -0.056688 -0.038620 -0.007623 0.046242 14.726366 5.423508 0.001244 -0.704812 27.861644 -0.002704 10.893945 0.000040 113 N 7.628127 11.325096 17.695275 -0.163147 49.485534 0.42409597E+03 0.97200871E+04 11.245903 6.566925 -0.163451 2.003683 0.998344 25.641177 68.351475 0.700824 0.381321 -1.109010 -0.001607 0.002125 -0.001852 0.003244 0.001305 0.071178 0.001176 -0.106048 0.024677 -0.102779 0.048388 0.054391 17.458893 10.553835 0.001510 7.422187 24.557367 0.003044 17.265478 -0.000066 114 N -0.000006 2.818898 17.695275 -0.163147 49.485560 0.42409634E+03 0.97200991E+04 11.245909 6.566931 -0.163453 2.003682 0.998344 25.641192 68.351558 0.700823 0.381322 -1.109010 0.001606 -0.002125 -0.001852 0.003244 0.001305 -0.071178 -0.001176 -0.106048 0.024677 -0.102779 0.048388 0.054391 17.458898 10.553845 0.001514 -7.422196 24.557359 -0.003057 17.265490 0.000067 115 N -0.000006 2.818898 5.898425 -0.163150 49.485634 0.42409672E+03 0.97201116E+04 11.245933 6.566941 -0.163455 2.003681 0.998344 25.641195 68.351623 0.700821 0.381323 -1.109009 0.001606 -0.002125 0.001852 0.003244 0.001305 0.071176 0.001176 -0.106045 0.024677 -0.102776 0.048387 0.054389 17.458942 10.553867 0.001513 7.422214 24.557426 0.003055 17.265533 0.000069 116 N 7.628127 11.325096 5.898425 -0.163150 49.485689 0.42409711E+03 0.97201232E+04 11.245942 6.566944 -0.163460 2.003680 0.998344 25.641213 68.351690 0.700821 0.381323 -1.109009 -0.001607 0.002125 0.001852 0.003244 0.001305 -0.071176 -0.001176 -0.106044 0.024676 -0.102776 0.048387 0.054389 17.458959 10.553874 0.001509 -7.422219 24.557453 -0.003042 17.265548 -0.000064 117 O 5.537412 7.382882 13.173778 -0.539428 32.942331 0.49433387E+03 0.11661141E+05 8.252067 6.876240 0.294341 2.133600 0.998848 27.607642 72.380961 0.723890 0.358685 -1.136853 -0.009603 0.023033 0.007597 0.026085 0.011818 -0.051845 -0.001709 -0.075295 0.027418 -0.075170 0.029066 0.046105 10.023960 7.081694 1.603972 1.890492 11.480334 5.346407 11.509853 0.051017 118 O 3.870047 8.871113 13.174014 -0.541768 32.742561 0.49673275E+03 0.11726477E+05 8.207571 6.884844 0.312210 2.137969 0.998888 27.660234 72.436056 0.725044 0.357846 -1.138046 0.022269 -0.006609 0.004659 0.023692 0.016430 0.011425 -0.045385 0.068760 0.021245 -0.070035 0.033967 0.036068 9.949113 11.089093 2.005089 4.971876 7.443680 2.408041 11.314567 -0.055350 119 O 2.090709 6.761112 13.173778 -0.539433 32.943016 0.49434623E+03 0.11661511E+05 8.252200 6.876342 0.294324 2.133592 0.998848 27.607890 72.381975 0.723882 0.358686 -1.136852 0.009601 -0.023035 0.007601 0.026088 0.011817 0.051845 0.001712 -0.075293 0.027415 -0.075169 0.029063 0.046105 10.024144 7.081820 1.604032 -1.890556 11.480527 -5.346521 11.510086 -0.051029 120 O 3.758074 5.272881 13.174014 -0.541762 32.741886 0.49672031E+03 0.11726105E+05 8.207442 6.884745 0.312226 2.137977 0.998888 27.659979 72.435036 0.725052 0.357845 -1.138048 -0.022267 0.006612 0.004655 0.023690 0.016432 -0.011427 0.045384 0.068762 0.021248 -0.070037 0.033967 0.036070 9.948938 11.088919 2.005028 -4.971778 7.443545 -2.407971 11.314351 0.055333 121 O 9.718858 7.382882 22.216772 -0.538991 32.942548 0.49431822E+03 0.11660568E+05 8.251886 6.875983 0.292667 2.132825 0.998873 27.606330 72.374642 0.723934 0.358669 -1.136876 0.009000 0.022428 -0.005468 0.024777 -0.011577 -0.050456 0.000876 -0.078275 0.027038 -0.075044 0.030483 0.044561 10.023617 7.081598 -1.603583 1.890339 11.480483 -5.346202 11.508770 0.051140 122 O -3.870084 8.871113 22.216536 -0.543772 32.785965 0.49750682E+03 0.11749199E+05 8.214183 6.889688 0.323063 2.141093 0.998926 27.680406 72.500075 0.724879 0.357793 -1.138101 -0.022636 -0.005679 -0.006375 0.024192 -0.016066 0.011215 0.047038 0.068757 0.021671 -0.071324 0.034191 0.037132 9.958314 11.098183 -2.007811 4.977613 7.450460 -2.411924 11.326300 -0.055392 123 O -2.090737 6.761112 22.216772 -0.538990 32.942274 0.49431356E+03 0.11660426E+05 8.251822 6.875936 0.292676 2.132827 0.998873 27.606289 72.374345 0.723939 0.358668 -1.136878 -0.009003 -0.022428 -0.005467 0.024778 -0.011578 0.050455 -0.000874 -0.078277 0.027039 -0.075044 0.030485 0.044559 10.023525 7.081536 -1.603550 -1.890304 11.480387 5.346142 11.508652 -0.051142 124 O 11.498205 5.272881 22.216536 -0.543773 32.786200 0.49751085E+03 0.11749321E+05 8.214239 6.889729 0.323054 2.141091 0.998926 27.680437 72.500321 0.724874 0.357794 -1.138100 0.022636 0.005677 -0.006376 0.024192 -0.016065 -0.011214 -0.047039 0.068755 0.021670 -0.071323 0.034191 0.037132 9.958394 11.098259 -2.007842 -4.977661 7.450520 2.411960 11.326403 0.055387 125 O 2.090709 6.761112 10.419922 -0.539433 32.942996 0.49434584E+03 0.11661499E+05 8.252196 6.876339 0.294326 2.133593 0.998848 27.607880 72.381936 0.723882 0.358686 -1.136852 0.009600 -0.023035 -0.007602 0.026088 0.011816 -0.051845 -0.001712 -0.075293 0.027416 -0.075169 0.029063 0.046105 10.024140 7.081816 1.604030 1.890555 11.480522 5.346519 11.510081 -0.051030 126 O 3.758074 5.272881 10.419686 -0.541762 32.741907 0.49672066E+03 0.11726116E+05 8.207449 6.884749 0.312227 2.137977 0.998888 27.659975 72.435043 0.725052 0.357845 -1.138048 -0.022267 0.006612 -0.004656 0.023690 0.016432 0.011427 -0.045384 0.068762 0.021249 -0.070036 0.033967 0.036069 9.948948 11.088930 2.005032 4.971785 7.443551 2.407976 11.314362 0.055334 127 O 5.537412 7.382882 10.419922 -0.539428 32.942335 0.49433392E+03 0.11661142E+05 8.252069 6.876242 0.294342 2.133601 0.998848 27.607635 72.380950 0.723889 0.358685 -1.136853 -0.009603 0.023033 -0.007598 0.026085 0.011818 0.051845 0.001709 -0.075295 0.027419 -0.075170 0.029066 0.046105 10.023963 7.081697 1.603974 -1.890494 11.480337 -5.346409 11.509856 0.051017 128 O 3.870047 8.871113 10.419686 -0.541767 32.742545 0.49673243E+03 0.11726468E+05 8.207568 6.884842 0.312211 2.137969 0.998888 27.660224 72.436023 0.725044 0.357846 -1.138046 0.022269 -0.006609 -0.004660 0.023692 0.016430 -0.011425 0.045384 0.068760 0.021245 -0.070035 0.033967 0.036068 9.949110 11.089091 2.005087 -4.971875 7.443677 -2.408038 11.314563 -0.055351 129 O -2.090737 6.761112 1.376928 -0.538990 32.942244 0.49431298E+03 0.11660409E+05 8.251816 6.875930 0.292676 2.132828 0.998873 27.606280 72.374301 0.723939 0.358668 -1.136878 -0.009002 -0.022428 0.005468 0.024778 -0.011578 -0.050455 0.000874 -0.078277 0.027039 -0.075044 0.030485 0.044559 10.023518 7.081529 -1.603548 1.890300 11.480381 -5.346139 11.508645 -0.051142 130 O 11.498205 5.272881 1.377164 -0.543772 32.786168 0.49751024E+03 0.11749303E+05 8.214233 6.889724 0.323055 2.141092 0.998926 27.680425 72.500270 0.724875 0.357794 -1.138100 0.022635 0.005676 0.006377 0.024192 -0.016065 0.011213 0.047039 0.068755 0.021670 -0.071323 0.034191 0.037132 9.958387 11.098250 -2.007840 4.977658 7.450514 -2.411958 11.326395 0.055387 131 O 9.718858 7.382882 1.376928 -0.538991 32.942509 0.49431749E+03 0.11660546E+05 8.251878 6.875977 0.292668 2.132826 0.998873 27.606318 72.374587 0.723934 0.358669 -1.136877 0.009000 0.022427 0.005469 0.024777 -0.011577 0.050455 -0.000876 -0.078276 0.027039 -0.075044 0.030483 0.044561 10.023607 7.081589 -1.603579 -1.890334 11.480472 5.346196 11.508758 0.051140 132 O -3.870084 8.871113 1.377164 -0.543771 32.785921 0.49750602E+03 0.11749174E+05 8.214174 6.889681 0.323064 2.141094 0.998926 27.680394 72.500017 0.724880 0.357792 -1.138102 -0.022636 -0.005679 0.006375 0.024192 -0.016066 -0.011215 -0.047037 0.068757 0.021671 -0.071323 0.034191 0.037132 9.958302 11.098169 -2.007806 -4.977606 7.450450 2.411918 11.326286 -0.055393 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000129 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= 929902 The rms potential error without charges in kcal/mol is= 1.93664 The rms potential error with partial charges in kcal/mol is= 0.38276 The RRMSE value at monopole order= 0.19764 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.39092 The RRMSE value at monopole order with cloud penetration is= 0.20185 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.25184 The RRMSE value at dipole order= 0.13004 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.24241 The RRMSE value at dipole order with cloud penetration= 0.12517 ****************************************************** 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.