234 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 18.090700 0.000000 0.000000 }, { 0.642053 18.079303 0.000000 }, { 0.642053 0.619657 18.068681 }] Cd 2.851910 7.380980 13.551511 0.974875 Cd 13.889051 2.360464 6.912174 0.974875 Cd 7.477546 13.632256 2.122167 0.974874 Cd 16.522896 11.317980 4.517170 0.974875 Cd 5.485755 16.338496 11.156507 0.974874 Cd 11.897260 5.066704 15.946514 0.974875 H 7.136257 2.621933 0.012648 0.144956 H 4.107227 4.651866 17.345934 0.135585 H 7.203626 5.948414 15.192147 0.136680 H 5.272696 1.984444 1.087735 0.434771 H 0.355712 7.128123 2.619959 0.144956 H 17.629928 3.483722 4.054612 0.135585 H 15.633067 6.652988 5.424218 0.136680 H 1.341515 5.228378 1.945997 0.434771 H 2.873552 0.253888 7.034138 0.144956 H 4.794704 17.470767 3.342706 0.135585 H 6.200329 15.422729 6.463167 0.136680 H 2.170326 1.265286 5.158608 0.434771 H 6.813851 2.310774 9.021692 0.144956 H 5.534752 6.029595 9.757088 0.135586 H 4.129127 2.981163 11.910875 0.136680 H 7.517077 4.150536 7.946606 0.434771 H 2.551146 9.246974 6.414382 0.144956 H 6.222229 9.933601 4.979728 0.135586 H 3.125830 12.041684 3.610122 0.136680 H 4.414707 8.194369 7.088344 0.434771 H 9.331691 6.486749 2.000203 0.144956 H 10.148175 5.177848 5.691635 0.135585 H 12.145036 3.700422 2.571173 0.136680 H 8.345888 7.225427 3.875732 0.434770 H 11.596496 15.457370 -0.012648 0.144956 H 15.267579 14.047094 0.722747 0.135585 H 12.171180 12.750546 2.876534 0.136679 H 14.102110 16.714516 16.980946 0.434771 H 0.928394 11.570837 15.448722 0.144956 H 1.744878 15.215238 14.014069 0.135585 H 3.741739 12.045972 12.644463 0.136680 H 18.033291 13.470582 16.122684 0.434771 H 15.859201 0.365769 11.034543 0.144956 H 14.580102 1.228193 14.725975 0.135584 H 13.174477 3.276231 11.605514 0.136679 H 17.204480 17.433674 12.910073 0.434770 H 12.560955 16.388186 9.046989 0.144956 H 13.840054 12.669365 8.311593 0.135585 H 15.245679 15.717797 6.157806 0.136679 H 11.857729 14.548424 10.122075 0.434770 H 16.823660 9.451986 11.654299 0.144956 H 13.152577 8.765359 13.088953 0.135585 H 16.248976 6.657276 14.458559 0.136680 H 14.960099 10.504591 10.980337 0.434770 H 10.043115 12.212211 16.068478 0.144956 H 9.226631 13.521112 12.377046 0.135585 H 7.229770 14.998538 15.497508 0.136680 H 11.028918 11.473533 14.192949 0.434771 C 3.767003 2.586624 1.766575 0.601788 C 5.865259 3.834733 17.906244 0.312154 C 7.209500 3.794325 17.597811 -0.215819 C 4.595099 6.301595 15.347718 0.541335 C 7.722787 4.577093 16.567896 0.018518 C 9.204893 4.550841 16.266330 0.534933 C 5.019834 4.642721 17.163621 -0.191669 C 5.524025 5.427709 16.161532 0.016848 C 6.869131 5.403501 15.866832 -0.104510 C 1.986718 3.698823 2.524556 0.601787 C 18.223961 5.221766 3.218755 0.312154 C 17.962228 6.576149 3.188942 -0.215820 C 15.707968 4.040157 5.771859 0.541332 C 16.978596 7.124692 4.006549 0.018518 C 16.729099 8.616593 3.990649 0.534933 C 17.479913 4.402232 4.051721 -0.191669 C 16.523826 4.940694 4.870594 0.016848 C 16.276394 6.295435 4.856500 -0.104510 C 2.718688 1.891421 3.610122 0.601788 C 4.040479 18.091959 5.108377 0.312154 C 4.047805 17.829801 6.462987 -0.215819 C 6.460709 15.488430 3.839956 0.541334 C 4.848297 16.817121 6.983184 0.018518 C 4.874662 16.566530 8.474753 0.534928 C 4.817954 17.319832 4.260776 -0.191669 C 5.620341 16.334647 4.770855 0.016847 C 5.643887 16.086223 6.125283 -0.104509 C 6.968715 5.676651 7.267766 0.601790 C 6.288977 4.243670 9.196778 0.312153 C 6.281651 2.898842 9.505210 -0.215819 C 3.868747 5.600581 11.755303 0.541333 C 5.481159 2.413660 10.535125 0.018518 C 5.454794 0.931555 10.836691 0.534929 C 5.511502 5.117238 9.939401 -0.191669 C 4.709115 4.641226 10.941490 0.016848 C 4.685569 3.296108 11.236190 -0.104510 C 5.920400 7.495288 6.509784 0.601788 C 4.464197 9.401627 5.815586 0.312153 C 3.119956 9.711263 5.845399 -0.215819 C 5.734357 11.874099 3.262481 0.541333 C 2.606669 10.713744 5.027791 0.018518 C 1.124563 11.016033 5.043692 0.534932 C 5.309622 10.116120 4.982619 -0.191669 C 4.805431 11.090716 4.163747 0.016848 C 3.460325 11.386072 4.177840 -0.104511 C 7.700685 6.699632 5.424218 0.601787 C 9.554142 5.953644 3.925963 0.312153 C 9.815875 5.937019 2.571354 -0.215819 C 12.070135 3.442538 5.194384 0.541333 C 10.799507 5.101090 2.051157 0.018518 C 11.049004 5.065847 0.559587 0.534932 C 10.298190 5.149256 4.773565 -0.191669 C 11.254277 4.312409 4.263486 0.016848 C 11.501709 4.280061 2.909058 -0.104511 C 15.607803 16.112336 16.302106 0.601787 C 13.509547 14.864227 0.162437 0.312154 C 12.165306 14.904635 0.470870 -0.215819 C 14.779707 12.397365 2.720963 0.541337 C 11.652019 14.121867 1.500785 0.018518 C 10.169913 14.148119 1.802351 0.534930 C 14.354972 14.056239 0.905060 -0.191669 C 13.850781 13.271251 1.907149 0.016848 C 12.505675 13.295459 2.201849 -0.104509 C 17.388088 15.000137 15.544125 0.601787 C 1.150845 13.477194 14.849926 0.312154 C 1.412578 12.122811 14.879739 -0.215820 C 3.666838 14.658803 12.296822 0.541334 C 2.396210 11.574268 14.062132 0.018518 C 2.645707 10.082367 14.078032 0.534931 C 1.894893 14.296728 14.016960 -0.191669 C 2.850980 13.758266 13.198087 0.016848 C 3.098412 12.403525 13.212181 -0.104509 C 16.656118 16.807539 14.458559 0.601788 C 15.334327 0.607001 12.960304 0.312154 C 15.327001 0.869159 11.605694 -0.215819 C 12.914097 3.210530 14.228725 0.541333 C 14.526509 1.881839 11.085497 0.018518 C 14.500144 2.132430 9.593928 0.534931 C 14.556852 1.379128 13.807905 -0.191668 C 13.754465 2.364313 13.297826 0.016848 C 13.730919 2.612737 11.943398 -0.104508 C 12.406091 13.022309 10.800915 0.601789 C 13.085829 14.455290 8.871903 0.312154 C 13.093155 15.800118 8.563471 -0.215819 C 15.506059 13.098379 6.313378 0.541334 C 13.893647 16.285300 7.533556 0.018518 C 13.920012 17.767405 7.231990 0.534931 C 13.863304 13.581722 8.129280 -0.191669 C 14.665691 14.057734 7.127191 0.016847 C 14.689237 15.402852 6.832491 -0.104509 C 13.454406 11.203672 11.558897 0.601787 C 14.910609 9.297333 12.253095 0.312154 C 16.254850 8.987697 12.223282 -0.215819 C 13.640449 6.824861 14.806200 0.541335 C 16.768137 7.985216 13.040890 0.018518 C 18.250243 7.682927 13.024989 0.534931 C 14.065184 8.582840 13.086062 -0.191669 C 14.569375 7.608244 13.904934 0.016848 C 15.914481 7.312888 13.890841 -0.104509 C 11.674121 11.999328 12.644463 0.601787 C 9.820664 12.745316 14.142718 0.312154 C 9.558931 12.761941 15.497327 -0.215819 C 7.304671 15.256422 12.874297 0.541334 C 8.575299 13.597870 16.017524 0.018518 C 8.325802 13.633113 17.509094 0.534930 C 9.076616 13.549704 13.295116 -0.191669 C 8.120529 14.386551 13.805195 0.016848 C 7.873097 14.418899 15.159623 -0.104509 N 2.943796 3.611254 1.584262 -0.520639 N 4.794777 2.399497 0.901808 -0.558625 N 1.810507 2.881355 3.554832 -0.520639 N 1.153070 4.756851 2.367178 -0.558625 N 3.713456 1.679772 2.757823 -0.520640 N 2.568155 1.062594 4.672922 -0.558626 N 5.973947 6.535704 7.450079 -0.520641 N 7.119248 4.642884 8.132533 -0.558626 N 6.743607 7.642375 5.479508 -0.520640 N 4.892626 8.365961 6.667163 -0.558625 N 7.876896 5.697980 6.276518 -0.520640 N 8.534333 6.820655 4.361418 -0.558625 N 16.431010 15.087706 16.484419 -0.520639 N 14.580029 16.299463 17.166873 -0.558625 N 17.564299 15.817605 14.513849 -0.520639 N 18.221736 13.942109 15.701503 -0.558625 N 15.661350 17.019188 15.310858 -0.520640 N 16.806651 17.636366 13.395759 -0.558625 N 13.400859 12.163256 10.618602 -0.520640 N 12.255558 14.056076 9.936148 -0.558625 N 12.631199 11.056585 12.589173 -0.520639 N 14.482180 10.332999 11.401518 -0.558625 N 11.497910 13.000980 11.792163 -0.520640 N 10.840473 11.878305 13.707263 -0.558625 O 3.357745 6.254328 15.614231 -0.440353 O 9.662426 5.453873 15.511601 -0.441038 O 5.057541 6.988674 14.437599 -0.446093 O 9.903523 3.666129 16.764484 -0.446258 O 15.928623 2.794187 5.715485 -0.440352 O 16.022458 9.099510 4.919018 -0.441037 O 14.838903 4.533753 6.489728 -0.446092 O 17.221137 9.298190 3.089383 -0.446259 O 6.369556 15.712461 2.596650 -0.440352 O 5.793363 15.826818 8.925567 -0.441034 O 7.163767 14.593850 4.308658 -0.446093 O 4.015303 17.089397 9.186840 -0.446255 O 3.959900 6.835478 11.488790 -0.440352 O 4.536093 0.506360 11.591420 -0.441034 O 3.165689 5.162816 12.665423 -0.446092 O 6.956206 18.281269 10.338538 -0.446256 O 6.971711 11.609363 3.318855 -0.440350 O 0.667030 11.739368 4.115323 -0.441037 O 5.271915 12.760135 2.544612 -0.446091 O 18.516633 10.548495 5.944957 -0.446258 O 11.849480 3.541584 6.437690 -0.440353 O 11.755645 4.121472 0.108773 -0.441036 O 12.939200 2.708173 4.725683 -0.446090 O 11.199019 6.562879 17.916181 -0.446258 O 16.017061 12.444632 2.454450 -0.440355 O 9.712380 13.245087 2.557080 -0.441035 O 14.317265 11.710286 3.631082 -0.446094 O 9.471283 15.032831 1.304197 -0.446257 O 3.446183 15.904773 12.353196 -0.440352 O 3.352348 9.599450 13.149663 -0.441036 O 4.535903 14.165207 11.578953 -0.446094 O 2.153669 9.400770 14.979298 -0.446257 O 13.005250 2.986499 15.472031 -0.440352 O 13.581443 2.872142 9.143114 -0.441037 O 12.211039 4.105110 13.760023 -0.446092 O 15.359503 1.609563 8.881841 -0.446257 O 15.414906 11.863482 6.579891 -0.440351 O 14.838713 18.192600 6.477261 -0.441037 O 16.209117 13.536144 5.403258 -0.446092 O 12.418600 0.417691 7.730143 -0.446258 O 12.403095 7.089597 14.749826 -0.440353 O 18.707776 6.959592 13.953358 -0.441037 O 14.102891 5.938825 15.524069 -0.446093 O 0.858173 8.150465 12.123724 -0.446258 O 7.525326 15.157376 11.630991 -0.440352 O 7.619161 14.577488 17.959908 -0.441035 O 6.435606 15.990787 13.342998 -0.446094 O 8.175787 12.136081 0.152500 -0.446258 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Cd 2.851910 7.380980 13.551511 0.974875 196.450769 0.49175229E+04 0.19206455E+06 25.669329 21.676647 0.771282 1.955268 0.998838 77.532835 208.018707 0.437659 0.358318 -1.219739 0.000422 -0.000438 0.000000 0.000608 0.013438 -0.018266 -0.017628 0.000953 0.007877 -0.018447 -0.014759 0.033206 32.260414 36.253704 -14.240463 4.475487 37.265141 4.319368 23.262396 0.100960 2 Cd 13.889051 2.360464 6.912174 0.974875 196.450767 0.49175220E+04 0.19206451E+06 25.669326 21.676643 0.771285 1.955268 0.998838 77.532843 208.018707 0.437659 0.358318 -1.219739 -0.000000 0.000422 -0.000437 0.000608 -0.017830 -0.017229 0.014676 -0.000282 -0.001732 -0.018447 -0.014759 0.033206 32.260415 23.873385 4.424428 4.275320 35.955061 -14.546393 36.952799 0.100961 3 Cd 7.477546 13.632256 2.122167 0.974874 196.450674 0.49175208E+04 0.19206445E+06 25.669319 21.676642 0.771279 1.955267 0.998838 77.532828 208.018661 0.437659 0.358318 -1.219739 -0.000423 0.000015 0.000438 0.000609 -0.017794 0.014056 -0.017738 -0.002248 -0.001732 -0.018446 -0.014759 0.033206 32.260397 36.253689 3.984773 -14.385482 23.574750 4.788869 36.952752 0.100960 4 Cd 16.522896 11.317980 4.517170 0.974875 196.450959 0.49175273E+04 0.19206477E+06 25.669343 21.676656 0.771292 1.955270 0.998838 77.532873 208.018835 0.437659 0.358318 -1.219739 -0.000423 0.000437 -0.000001 0.000608 0.013438 -0.018266 -0.017629 0.000954 0.007876 -0.018447 -0.014759 0.033206 32.260441 36.253725 -14.240482 4.475492 37.265192 4.319372 23.262406 0.100960 5 Cd 5.485755 16.338496 11.156507 0.974874 196.450602 0.49175190E+04 0.19206436E+06 25.669315 21.676640 0.771275 1.955266 0.998838 77.532803 208.018593 0.437659 0.358318 -1.219739 -0.000000 -0.000422 0.000437 0.000608 -0.017829 -0.017228 0.014676 -0.000282 -0.001732 -0.018447 -0.014759 0.033206 32.260391 23.873376 4.424432 4.275309 35.955036 -14.546376 36.952760 0.100959 6 Cd 11.897260 5.066704 15.946514 0.974875 196.450849 0.49175244E+04 0.19206462E+06 25.669331 21.676647 0.771287 1.955269 0.998838 77.532862 208.018769 0.437659 0.358318 -1.219739 0.000422 -0.000015 -0.000437 0.000608 -0.017795 0.014056 -0.017738 -0.002248 -0.001731 -0.018447 -0.014759 0.033206 32.260424 36.253713 3.984776 -14.385500 23.574757 4.788873 36.952802 0.100960 7 H 7.136257 2.621933 0.012648 0.144956 1.011813 0.72237666E+01 0.67868594E+02 1.560267 1.491981 -0.897876 2.475023 0.999215 3.037145 7.831954 0.564166 1.155565 -0.740774 0.022891 -0.023627 0.017382 0.037207 -0.002062 0.001051 -0.014399 -0.003488 0.004103 -0.013236 -0.002642 0.015878 1.581402 1.746724 -0.222346 0.127458 1.502972 -0.236445 1.494511 0.000442 8 H 4.107227 4.651866 17.345934 0.135585 1.209405 0.89874541E+01 0.90027712E+02 1.799200 1.693579 -1.409042 2.213620 0.995163 3.532930 9.702911 0.510930 1.196755 -0.727389 -0.036376 -0.001608 -0.000683 0.036418 0.003908 0.003485 -0.004984 0.009874 -0.047093 -0.017575 0.003329 0.014246 1.847317 2.294616 -0.008508 -0.249645 1.456424 -0.163342 1.790910 0.000997 9 H 7.203626 5.948414 15.192147 0.136680 1.116607 0.82379708E+01 0.80540071E+02 1.705208 1.623879 -1.147997 2.353713 0.996848 3.286687 8.844618 0.521910 1.200379 -0.728672 0.015611 0.025019 -0.030103 0.042141 0.005095 -0.007814 -0.008003 -0.008605 0.015945 -0.010904 -0.004628 0.015532 1.730669 1.719813 0.104034 -0.159545 1.629162 -0.381016 1.843033 0.001471 10 H 5.272696 1.984444 1.087735 0.434771 0.296622 0.15321406E+01 0.10068057E+02 0.778206 0.758794 -1.301350 2.489539 0.999917 1.768228 4.208538 0.661422 1.409226 -0.683960 0.013457 -0.010857 0.003135 0.017573 -0.010264 -0.001359 -0.005030 0.005802 -0.013671 -0.011718 -0.001455 0.013173 0.793545 0.821153 -0.063971 -0.045557 0.784717 -0.067008 0.774766 0.000900 11 H 0.355712 7.128123 2.619959 0.144956 1.011813 0.72237689E+01 0.67868620E+02 1.560267 1.491982 -0.897875 2.475023 0.999215 3.037145 7.831954 0.564165 1.155565 -0.740774 0.017364 0.022289 -0.024209 0.037207 0.000878 -0.014441 -0.001586 0.002941 0.006140 -0.013236 -0.002642 0.015878 1.581402 1.487156 0.128980 -0.243493 1.737890 -0.218080 1.519161 0.000442 12 H 17.629928 3.483722 4.054612 0.135585 1.209400 0.89874132E+01 0.90027211E+02 1.799197 1.693576 -1.409036 2.213624 0.995163 3.532923 9.702891 0.510930 1.196757 -0.727388 -0.002028 -0.036327 -0.001584 0.036418 0.004630 -0.004198 0.003938 -0.028218 0.009694 -0.017575 0.003329 0.014246 1.847313 1.762253 -0.230883 -0.174303 2.311682 0.006244 1.468005 0.000998 13 H 15.633067 6.652988 5.424218 0.136680 1.116602 0.82379276E+01 0.80539566E+02 1.705206 1.623877 -1.147985 2.353719 0.996848 3.286680 8.844603 0.521910 1.200382 -0.728671 -0.028656 0.016639 0.026036 0.042141 -0.008032 -0.007915 0.005644 0.010610 0.006593 -0.010903 -0.004628 0.015532 1.730667 1.805496 -0.158929 -0.383318 1.730991 0.123123 1.655514 0.001471 14 H 1.341515 5.228378 1.945997 0.434771 0.296622 0.15321407E+01 0.10068058E+02 0.778206 0.758794 -1.301349 2.489539 0.999917 1.768229 4.208540 0.661422 1.409226 -0.683960 0.003237 0.013351 -0.010958 0.017573 -0.001348 -0.005242 -0.010032 -0.010294 -0.000848 -0.011718 -0.001455 0.013173 0.793545 0.766866 -0.045795 -0.068681 0.824474 -0.059972 0.789296 0.000900 15 H 2.873552 0.253888 7.034138 0.144956 1.011805 0.72236995E+01 0.67867798E+02 1.560259 1.491974 -0.897862 2.475030 0.999215 3.037132 7.831908 0.564167 1.155565 -0.740774 -0.022799 0.018184 0.023106 0.037207 -0.014419 -0.001688 0.001433 -0.000561 -0.007137 -0.013236 -0.002642 0.015878 1.581394 1.487499 -0.238940 -0.205070 1.504120 0.144618 1.752563 0.000442 16 H 4.794704 17.470767 3.342706 0.135585 1.209404 0.89874433E+01 0.90027561E+02 1.799197 1.693577 -1.409040 2.213621 0.995163 3.532927 9.702895 0.510931 1.196754 -0.727389 -0.002898 -0.001926 -0.036251 0.036418 -0.004708 0.004413 0.004617 0.018615 0.036637 -0.017575 0.003329 0.014246 1.847314 1.456874 -0.171269 0.027129 1.774803 -0.225878 2.310264 0.000997 17 H 6.200329 15.422729 6.463167 0.136680 1.116595 0.82378585E+01 0.80538705E+02 1.705197 1.623869 -1.147973 2.353726 0.996848 3.286667 8.844552 0.521911 1.200381 -0.728671 0.025557 -0.029581 0.015737 0.042141 -0.008107 0.005058 -0.007940 -0.002789 -0.020340 -0.010903 -0.004628 0.015532 1.730658 1.636646 -0.382541 0.120168 1.832870 -0.150055 1.722458 0.001470 18 H 2.170326 1.265286 5.158608 0.434771 0.296622 0.15321372E+01 0.10068030E+02 0.778206 0.758794 -1.301351 2.489538 0.999917 1.768227 4.208535 0.661422 1.409227 -0.683960 -0.010373 0.003607 0.013718 0.017573 -0.005415 -0.009852 -0.000819 0.003282 0.017906 -0.011718 -0.001455 0.013173 0.793544 0.780224 -0.070685 -0.060130 0.771869 -0.041306 0.828540 0.000900 19 H 6.813851 2.310774 9.021692 0.144956 1.011806 0.72237064E+01 0.67867890E+02 1.560261 1.491976 -0.897864 2.475029 0.999215 3.037133 7.831916 0.564166 1.155566 -0.740773 0.022800 -0.023715 -0.017382 0.037207 -0.002181 -0.014353 0.001562 0.003185 0.004103 -0.013236 -0.002642 0.015878 1.581396 1.487501 -0.213140 -0.231772 1.762181 0.135769 1.494506 0.000442 20 H 5.534752 6.029595 9.757088 0.135586 1.209401 0.89874131E+01 0.90027182E+02 1.799194 1.693574 -1.409037 2.213623 0.995163 3.532922 9.702877 0.510931 1.196754 -0.727389 0.002898 0.036296 0.000683 0.036418 0.004249 -0.004857 0.003660 -0.009295 -0.047093 -0.017575 0.003329 0.014246 1.847310 1.456872 0.021243 -0.172098 2.294155 -0.243689 1.790904 0.000997 21 H 4.129127 2.981163 11.910875 0.136680 1.116599 0.82378939E+01 0.80539138E+02 1.705201 1.623873 -1.147981 2.353722 0.996849 3.286672 8.844570 0.521911 1.200381 -0.728672 -0.025557 -0.014714 0.030103 0.042141 0.004777 -0.008276 -0.007525 0.009306 0.015944 -0.010903 -0.004629 0.015532 1.730662 1.636650 0.106986 -0.386436 1.712311 -0.145921 1.843025 0.001471 22 H 7.517077 4.150536 7.946606 0.434771 0.296622 0.15321379E+01 0.10068035E+02 0.778206 0.758794 -1.301350 2.489539 0.999917 1.768227 4.208535 0.661422 1.409226 -0.683960 0.010373 -0.013834 -0.003135 0.017573 -0.010032 -0.005075 -0.001180 -0.007244 -0.013671 -0.011718 -0.001455 0.013173 0.793545 0.780224 -0.062517 -0.068582 0.825644 -0.043150 0.774765 0.000900 23 H 2.551146 9.246974 6.414382 0.144956 1.011811 0.72237564E+01 0.67868484E+02 1.560267 1.491982 -0.897874 2.475024 0.999215 3.037142 7.831949 0.564165 1.155567 -0.740773 -0.022891 -0.016562 0.024209 0.037207 0.000980 -0.002097 -0.014376 -0.002808 0.006140 -0.013236 -0.002642 0.015878 1.581402 1.746723 0.119762 -0.226584 1.478323 -0.235600 1.519161 0.000442 24 H 6.222229 9.933601 4.979728 0.135586 1.209401 0.89874161E+01 0.90027227E+02 1.799195 1.693574 -1.409039 2.213622 0.995163 3.532923 9.702883 0.510931 1.196754 -0.727389 0.036376 0.000738 0.001583 0.036418 0.003617 0.003787 -0.004335 0.028803 0.009694 -0.017575 0.003329 0.014246 1.847311 2.294609 -0.249788 0.000054 1.779322 -0.174415 1.468003 0.000997 25 H 3.125830 12.041684 3.610122 0.136680 1.116604 0.82379391E+01 0.80539695E+02 1.705206 1.623877 -1.147990 2.353717 0.996848 3.286682 8.844605 0.521910 1.200380 -0.728672 -0.015611 0.029228 -0.026036 0.042141 -0.007635 0.005359 -0.008110 -0.011722 0.006593 -0.010903 -0.004628 0.015532 1.730667 1.719810 -0.155885 0.109441 1.816676 -0.387446 1.655514 0.001471 26 H 4.414707 8.194369 7.088344 0.434771 0.296622 0.15321416E+01 0.10068064E+02 0.778206 0.758794 -1.301349 2.489539 0.999917 1.768229 4.208539 0.661422 1.409224 -0.683960 -0.013457 -0.002761 0.010958 0.017573 -0.001710 -0.010211 -0.004883 0.010076 -0.000848 -0.011718 -0.001455 0.013173 0.793545 0.821153 -0.047722 -0.062372 0.770187 -0.066510 0.789296 0.000900 27 H 9.331691 6.486749 2.000203 0.144956 1.011810 0.72237447E+01 0.67868340E+02 1.560265 1.491980 -0.897875 2.475023 0.999215 3.037141 7.831942 0.564166 1.155566 -0.740773 -0.017364 0.023431 -0.023105 0.037207 -0.014403 0.001372 -0.001737 -0.001486 -0.007139 -0.013236 -0.002642 0.015878 1.581400 1.487154 -0.238929 0.137250 1.504475 -0.210074 1.752571 0.000442 28 H 10.148175 5.177848 5.691635 0.135585 1.209403 0.89874407E+01 0.90027539E+02 1.799198 1.693577 -1.409042 2.213621 0.995163 3.532927 9.702899 0.510930 1.196755 -0.727389 0.002028 0.002828 0.036251 0.036418 -0.004037 0.004771 0.004246 -0.019236 0.036637 -0.017575 0.003329 0.014246 1.847315 1.762254 -0.182115 -0.224773 1.469424 0.035129 2.310265 0.000997 29 H 12.145036 3.700422 2.571173 0.136680 1.116607 0.82379699E+01 0.80540100E+02 1.705212 1.623882 -1.147993 2.353716 0.996848 3.286688 8.844637 0.521908 1.200383 -0.728671 0.028656 -0.026591 -0.015736 0.042141 -0.008185 -0.007756 0.005336 0.001632 -0.020340 -0.010903 -0.004628 0.015532 1.730673 1.805502 -0.388542 -0.145698 1.664043 0.125420 1.722473 0.001470 30 H 8.345888 7.225427 3.875732 0.434770 0.296622 0.15321422E+01 0.10068068E+02 0.778206 0.758794 -1.301348 2.489539 0.999917 1.768230 4.208541 0.661422 1.409225 -0.683960 -0.003237 0.010494 -0.013719 0.017573 -0.005286 -0.001168 -0.009817 -0.004042 0.017907 -0.011719 -0.001455 0.013173 0.793545 0.766866 -0.070211 -0.043414 0.785229 -0.058626 0.828541 0.000900 31 H 11.596496 15.457370 -0.012648 0.144956 1.011809 0.72237281E+01 0.67868139E+02 1.560262 1.491977 -0.897869 2.475027 0.999215 3.037138 7.831929 0.564166 1.155565 -0.740774 -0.022891 0.023627 -0.017382 0.037207 -0.002063 0.001051 -0.014399 -0.003487 0.004103 -0.013236 -0.002642 0.015878 1.581398 1.746718 -0.222345 0.127458 1.502968 -0.236444 1.494507 0.000442 32 H 15.267579 14.047094 0.722747 0.135585 1.209411 0.89875113E+01 0.90028438E+02 1.799206 1.693584 -1.409050 2.213616 0.995163 3.532941 9.702953 0.510929 1.196756 -0.727389 0.036376 0.001608 0.000683 0.036418 0.003909 0.003485 -0.004984 0.009874 -0.047093 -0.017575 0.003328 0.014246 1.847323 2.294625 -0.008508 -0.249646 1.456428 -0.163343 1.790917 0.000997 33 H 12.171180 12.750546 2.876534 0.136679 1.116609 0.82379834E+01 0.80540230E+02 1.705210 1.623881 -1.147997 2.353713 0.996848 3.286689 8.844627 0.521910 1.200380 -0.728672 -0.015612 -0.025019 0.030103 0.042141 0.005095 -0.007815 -0.008003 -0.008605 0.015944 -0.010904 -0.004628 0.015532 1.730671 1.719815 0.104034 -0.159546 1.629164 -0.381017 1.843035 0.001471 34 H 14.102110 16.714516 16.980946 0.434771 0.296622 0.15321412E+01 0.10068062E+02 0.778207 0.758794 -1.301350 2.489539 0.999917 1.768228 4.208538 0.661422 1.409226 -0.683960 -0.013457 0.010857 -0.003135 0.017573 -0.010264 -0.001359 -0.005030 0.005802 -0.013671 -0.011718 -0.001455 0.013173 0.793545 0.821153 -0.063971 -0.045557 0.784717 -0.067008 0.774766 0.000900 35 H 0.928394 11.570837 15.448722 0.144956 1.011809 0.72237324E+01 0.67868179E+02 1.560262 1.491977 -0.897869 2.475026 0.999215 3.037138 7.831925 0.564167 1.155564 -0.740774 -0.017364 -0.022289 0.024209 0.037207 0.000878 -0.014441 -0.001586 0.002940 0.006140 -0.013236 -0.002642 0.015878 1.581397 1.487152 0.128980 -0.243492 1.737884 -0.218079 1.519156 0.000442 36 H 1.744878 15.215238 14.014069 0.135585 1.209401 0.89874180E+01 0.90027253E+02 1.799195 1.693575 -1.409038 2.213622 0.995163 3.532923 9.702884 0.510930 1.196755 -0.727389 0.002028 0.036327 0.001584 0.036418 0.004630 -0.004198 0.003938 -0.028218 0.009694 -0.017575 0.003329 0.014246 1.847312 1.762252 -0.230883 -0.174303 2.311680 0.006244 1.468004 0.000997 37 H 3.741739 12.045972 12.644463 0.136680 1.116600 0.82379042E+01 0.80539262E+02 1.705202 1.623873 -1.147982 2.353721 0.996848 3.286675 8.844579 0.521911 1.200380 -0.728672 0.028656 -0.016639 -0.026036 0.042141 -0.008032 -0.007915 0.005644 0.010610 0.006592 -0.010903 -0.004628 0.015532 1.730663 1.805491 -0.158928 -0.383316 1.730986 0.123123 1.655510 0.001470 38 H 18.033291 13.470582 16.122684 0.434771 0.296622 0.15321391E+01 0.10068045E+02 0.778206 0.758794 -1.301350 2.489539 0.999917 1.768228 4.208538 0.661422 1.409226 -0.683960 -0.003237 -0.013351 0.010958 0.017573 -0.001348 -0.005242 -0.010032 -0.010294 -0.000848 -0.011718 -0.001455 0.013173 0.793545 0.766865 -0.045795 -0.068681 0.824473 -0.059972 0.789296 0.000899 39 H 15.859201 0.365769 11.034543 0.144956 1.011810 0.72237471E+01 0.67868363E+02 1.560264 1.491979 -0.897871 2.475025 0.999215 3.037141 7.831940 0.564166 1.155565 -0.740774 0.022800 -0.018184 -0.023105 0.037207 -0.014419 -0.001688 0.001433 -0.000561 -0.007139 -0.013236 -0.002642 0.015878 1.581400 1.487504 -0.238941 -0.205071 1.504125 0.144619 1.752570 0.000441 40 H 14.580102 1.228193 14.725975 0.135584 1.209406 0.89874586E+01 0.90027772E+02 1.799201 1.693580 -1.409039 2.213622 0.995163 3.532930 9.702913 0.510929 1.196756 -0.727389 0.002898 0.001926 0.036251 0.036418 -0.004709 0.004413 0.004617 0.018615 0.036637 -0.017575 0.003329 0.014246 1.847318 1.456877 -0.171270 0.027129 1.774807 -0.225879 2.310270 0.000997 41 H 13.174477 3.276231 11.605514 0.136679 1.116600 0.82379058E+01 0.80539299E+02 1.705204 1.623875 -1.147979 2.353722 0.996848 3.286676 8.844589 0.521910 1.200382 -0.728671 -0.025557 0.029581 -0.015737 0.042141 -0.008107 0.005058 -0.007940 -0.002789 -0.020341 -0.010904 -0.004628 0.015532 1.730665 1.636652 -0.382543 0.120168 1.832878 -0.150056 1.722464 0.001471 42 H 17.204480 17.433674 12.910073 0.434770 0.296622 0.15321374E+01 0.10068032E+02 0.778206 0.758794 -1.301351 2.489538 0.999917 1.768227 4.208537 0.661421 1.409228 -0.683960 0.010373 -0.003607 -0.013718 0.017573 -0.005415 -0.009852 -0.000819 0.003282 0.017906 -0.011718 -0.001455 0.013173 0.793545 0.780225 -0.070685 -0.060130 0.771869 -0.041306 0.828541 0.000900 43 H 12.560955 16.388186 9.046989 0.144956 1.011811 0.72237512E+01 0.67868415E+02 1.560265 1.491980 -0.897871 2.475025 0.999215 3.037142 7.831945 0.564166 1.155566 -0.740773 -0.022800 0.023715 0.017382 0.037207 -0.002181 -0.014353 0.001562 0.003186 0.004103 -0.013236 -0.002642 0.015878 1.581401 1.487505 -0.213141 -0.231773 1.762187 0.135770 1.494510 0.000442 44 H 13.840054 12.669365 8.311593 0.135585 1.209407 0.89874683E+01 0.90027881E+02 1.799200 1.693579 -1.409042 2.213620 0.995163 3.532932 9.702915 0.510930 1.196754 -0.727389 -0.002898 -0.036296 -0.000683 0.036418 0.004249 -0.004857 0.003660 -0.009295 -0.047093 -0.017575 0.003329 0.014246 1.847317 1.456876 0.021243 -0.172099 2.294165 -0.243691 1.790911 0.000997 45 H 15.245679 15.717797 6.157806 0.136679 1.116606 0.82379557E+01 0.80539907E+02 1.705209 1.623879 -1.147989 2.353717 0.996848 3.286684 8.844616 0.521909 1.200382 -0.728671 0.025557 0.014714 -0.030103 0.042141 0.004777 -0.008275 -0.007525 0.009306 0.015944 -0.010903 -0.004628 0.015532 1.730670 1.636657 0.106987 -0.386439 1.712319 -0.145922 1.843034 0.001471 46 H 11.857729 14.548424 10.122075 0.434770 0.296622 0.15321380E+01 0.10068037E+02 0.778206 0.758794 -1.301350 2.489539 0.999917 1.768227 4.208537 0.661421 1.409228 -0.683960 -0.010373 0.013834 0.003135 0.017573 -0.010032 -0.005075 -0.001180 -0.007244 -0.013671 -0.011718 -0.001455 0.013173 0.793545 0.780225 -0.062518 -0.068583 0.825645 -0.043150 0.774766 0.000900 47 H 16.823660 9.451986 11.654299 0.144956 1.011812 0.72237590E+01 0.67868510E+02 1.560266 1.491981 -0.897874 2.475024 0.999215 3.037143 7.831950 0.564165 1.155566 -0.740773 0.022891 0.016562 -0.024209 0.037207 0.000980 -0.002097 -0.014376 -0.002809 0.006140 -0.013236 -0.002642 0.015878 1.581402 1.746723 0.119762 -0.226584 1.478322 -0.235600 1.519160 0.000442 48 H 13.152577 8.765359 13.088953 0.135585 1.209406 0.89874645E+01 0.90027835E+02 1.799200 1.693579 -1.409044 2.213619 0.995163 3.532932 9.702915 0.510930 1.196754 -0.727389 -0.036376 -0.000737 -0.001584 0.036418 0.003617 0.003787 -0.004335 0.028803 0.009694 -0.017575 0.003329 0.014246 1.847317 2.294616 -0.249789 0.000054 1.779327 -0.174416 1.468007 0.000997 49 H 16.248976 6.657276 14.458559 0.136680 1.116607 0.82379680E+01 0.80540055E+02 1.705209 1.623880 -1.147993 2.353715 0.996848 3.286687 8.844625 0.521910 1.200381 -0.728671 0.015611 -0.029228 0.026036 0.042141 -0.007635 0.005360 -0.008110 -0.011723 0.006593 -0.010904 -0.004628 0.015532 1.730671 1.719814 -0.155886 0.109441 1.816680 -0.387448 1.655517 0.001471 50 H 14.960099 10.504591 10.980337 0.434770 0.296622 0.15321401E+01 0.10068053E+02 0.778207 0.758794 -1.301349 2.489539 0.999917 1.768228 4.208539 0.661421 1.409227 -0.683960 0.013457 0.002761 -0.010958 0.017573 -0.001710 -0.010211 -0.004883 0.010076 -0.000848 -0.011718 -0.001455 0.013173 0.793545 0.821153 -0.047722 -0.062372 0.770187 -0.066510 0.789296 0.000900 51 H 10.043115 12.212211 16.068478 0.144956 1.011808 0.72237218E+01 0.67868051E+02 1.560260 1.491976 -0.897870 2.475025 0.999215 3.037137 7.831920 0.564167 1.155563 -0.740774 0.017364 -0.023430 0.023106 0.037207 -0.014403 0.001372 -0.001738 -0.001486 -0.007138 -0.013236 -0.002642 0.015878 1.581396 1.487150 -0.238928 0.137249 1.504471 -0.210074 1.752565 0.000442 52 H 9.226631 13.521112 12.377046 0.135585 1.209400 0.89874095E+01 0.90027127E+02 1.799193 1.693573 -1.409037 2.213623 0.995163 3.532920 9.702867 0.510931 1.196753 -0.727389 -0.002028 -0.002828 -0.036251 0.036418 -0.004036 0.004771 0.004246 -0.019236 0.036637 -0.017575 0.003329 0.014246 1.847309 1.762250 -0.182114 -0.224772 1.469421 0.035129 2.310258 0.000997 53 H 7.229770 14.998538 15.497508 0.136680 1.116599 0.82378903E+01 0.80539093E+02 1.705200 1.623872 -1.147979 2.353722 0.996848 3.286673 8.844572 0.521911 1.200380 -0.728672 -0.028656 0.026591 0.015737 0.042141 -0.008185 -0.007756 0.005336 0.001632 -0.020341 -0.010903 -0.004628 0.015532 1.730661 1.805490 -0.388538 -0.145697 1.664032 0.125419 1.722461 0.001470 54 H 11.028918 11.473533 14.192949 0.434771 0.296622 0.15321394E+01 0.10068046E+02 0.778206 0.758794 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7.209500 3.794325 17.597811 -0.215819 35.013387 0.42789331E+03 0.99789008E+04 9.222967 6.832664 0.161411 2.021858 0.999550 29.385401 83.020213 0.641923 0.409144 -1.073287 0.025294 -0.003577 -0.022577 0.034092 -0.006117 0.022436 -0.007491 -0.072940 0.029869 -0.049983 0.013695 0.036288 11.256748 16.038689 1.176226 -4.638428 7.249522 -3.332213 10.482033 0.019931 58 C 4.595099 6.301595 15.347718 0.541335 24.166785 0.26720485E+03 0.55948194E+04 7.684153 5.754431 -0.028476 2.041768 0.999490 22.525221 62.290369 0.629467 0.464720 -1.029366 -0.030042 0.030879 -0.021369 0.048090 0.025166 -0.003920 0.080258 -0.085575 0.014676 -0.073089 -0.033686 0.106775 9.329366 10.588130 -2.945135 2.724254 7.820926 -4.193854 9.579044 -0.005466 59 C 7.722787 4.577093 16.567896 0.018518 38.012915 0.41577869E+03 0.95740805E+04 9.765042 6.739975 0.008754 2.013288 0.999245 26.482474 73.018775 0.649211 0.409719 -1.078841 -0.034927 -0.007870 0.010767 0.037386 -0.000102 0.002660 -0.007494 -0.039527 0.011599 -0.021982 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0.66369772E+04 8.813895 5.903451 0.124456 2.086524 0.998903 23.042791 61.982753 0.675705 0.422485 -1.067126 0.054761 -0.035810 -0.053446 0.084484 -0.028619 -0.055965 0.011605 0.014492 0.001151 -0.055410 -0.015140 0.070550 11.629196 13.259087 -4.357297 -5.534700 13.251621 1.376016 8.376881 0.030671 66 C 17.962228 6.576149 3.188942 -0.215820 35.013429 0.42789372E+03 0.99789130E+04 9.222974 6.832667 0.161416 2.021859 0.999550 29.385430 83.020315 0.641923 0.409144 -1.073287 -0.021773 0.026083 -0.002801 0.034092 0.020351 -0.006977 -0.006639 0.053939 0.095940 -0.049982 0.013693 0.036289 11.256758 9.931266 -4.378501 -3.385587 16.357400 1.455591 7.481609 0.019931 67 C 15.707968 4.040157 5.771859 0.541332 24.166750 0.26720421E+03 0.55948030E+04 7.684150 5.754427 -0.028478 2.041768 0.999490 22.525192 62.290291 0.629466 0.464721 -1.029365 -0.021351 -0.029302 0.031593 0.048089 -0.005022 0.082130 0.022385 0.055092 0.104404 -0.073089 -0.033686 0.106775 9.329364 9.477276 2.661161 -4.349331 10.400509 -2.884234 8.110307 -0.005464 68 C 16.978596 7.124692 4.006549 0.018518 38.012906 0.41577860E+03 0.95740778E+04 9.765040 6.739975 0.008752 2.013287 0.999245 26.482470 73.018757 0.649211 0.409719 -1.078841 0.009245 -0.035278 -0.008235 0.037387 0.001760 -0.007000 0.000058 0.025379 0.054988 -0.021983 0.000860 0.021123 12.646524 9.072890 -1.864246 -3.139493 21.128065 -0.516315 7.738617 0.015070 69 C 16.729099 8.616593 3.990649 0.534933 24.460707 0.26962331E+03 0.56625770E+04 7.767957 5.788308 -0.045626 2.035271 0.999489 22.691228 63.003847 0.625853 0.465990 -1.027866 -0.018571 0.044104 0.000747 0.047860 0.019532 0.063286 0.010745 0.137857 0.003336 -0.072282 -0.036904 0.109186 9.541640 5.853785 -1.592064 -1.558899 16.213271 0.131298 6.557864 -0.005600 70 C 17.479913 4.402232 4.051721 -0.191669 35.914001 0.44560075E+03 0.10568198E+05 9.534213 7.117141 -0.171171 1.916457 0.999055 30.163741 87.837735 0.605835 0.426281 -1.055251 -0.028254 -0.004935 0.009940 0.030355 0.010186 0.040200 0.028006 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0.95740975E+04 9.765050 6.739981 0.008752 2.013287 0.999245 26.482491 73.018838 0.649210 0.409719 -1.078841 0.034927 -0.010491 0.008235 0.037387 0.002655 -0.000193 -0.006999 -0.025066 0.054981 -0.021982 0.000860 0.021122 12.646536 20.980661 -2.287124 -0.627423 9.220323 -3.119192 7.738625 0.015071 96 C 1.124563 11.016033 5.043692 0.534932 24.460664 0.26962274E+03 0.56625621E+04 7.767948 5.788301 -0.045627 2.035271 0.999489 22.691214 63.003799 0.625853 0.465990 -1.027866 -0.043416 0.020125 -0.000747 0.047860 0.024372 0.012985 0.062864 -0.134738 0.003336 -0.072282 -0.036903 0.109185 9.541626 16.087257 -1.955482 0.075882 5.979764 -1.562577 6.557858 -0.005598 97 C 5.309622 10.116120 4.982619 -0.191669 35.914017 0.44560127E+03 0.10568212E+05 9.534208 7.117139 -0.171173 1.916456 0.999055 30.163769 87.837777 0.605836 0.426281 -1.055251 0.005935 0.028061 -0.009940 0.030355 0.009722 0.029415 0.039180 0.013764 0.049223 -0.043765 -0.014277 0.058042 11.316855 10.610867 -0.856605 -0.498915 13.696480 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-0.191669 35.914058 0.44560154E+03 0.10568220E+05 9.534215 7.117141 -0.171172 1.916456 0.999055 30.163780 87.837828 0.605836 0.426281 -1.055251 0.028254 -0.009765 0.005273 0.030355 0.040524 0.008802 0.027309 -0.032684 -0.011778 -0.043765 -0.014277 0.058042 11.316867 13.631844 -6.332716 -0.747274 9.625578 -0.239371 10.693178 0.032784 107 C 11.254277 4.312409 4.263486 0.016848 37.303865 0.40280032E+03 0.92079859E+04 9.622365 6.628627 0.060511 2.033807 0.999395 26.259879 72.295857 0.655002 0.409061 -1.078571 -0.019082 0.025066 -0.018930 0.036753 0.009997 -0.011970 0.015716 -0.003318 0.006040 -0.025127 0.007821 0.017306 12.264602 12.218335 -5.939765 2.092999 9.790298 -2.661007 14.785174 0.005591 108 C 11.501709 4.280061 2.909058 -0.104511 33.251393 0.41298471E+03 0.96164595E+04 9.107273 6.882047 -0.107769 1.946341 0.999397 28.998766 83.849513 0.611635 0.430063 -1.052246 -0.008042 0.005543 0.002231 0.010019 0.037227 -0.002891 0.022788 -0.003181 -0.147287 -0.057895 -0.005836 0.063731 10.683561 8.208718 -2.948154 1.236516 7.396850 -2.105930 16.445114 0.061934 109 C 15.607803 16.112336 16.302106 0.601787 26.602484 0.24334593E+03 0.49582998E+04 8.097525 5.401497 0.040970 2.076767 0.999223 21.158660 56.995744 0.668593 0.449609 -1.041926 -0.029765 0.012356 0.041031 0.052174 0.012498 0.005039 0.013299 0.025985 0.026931 -0.025878 0.003696 0.022182 10.664580 11.035135 -0.831007 -6.065233 7.837869 -2.795313 13.120735 -0.004131 110 C 13.509547 14.864227 0.162437 0.312154 31.713154 0.30933666E+03 0.66369612E+04 8.813887 5.903446 0.124458 2.086525 0.998904 23.042761 61.982657 0.675705 0.422485 -1.067125 0.033843 0.051495 -0.057796 0.084484 0.008645 -0.028346 -0.055911 -0.005984 0.038748 -0.055409 -0.015141 0.070550 11.629184 12.942525 1.029067 -4.383901 8.000689 -5.389107 13.944338 0.030671 111 C 12.165306 14.904635 0.470870 -0.215819 35.013357 0.42789292E+03 0.99788891E+04 9.222964 6.832663 0.161414 2.021859 0.999550 29.385374 83.020121 0.641923 0.409144 -1.073287 -0.025294 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220 O 13.581443 2.872142 9.143114 -0.441037 25.961034 0.38912960E+03 0.86169386E+04 6.874420 6.014321 0.612763 2.270371 0.998579 25.587178 64.276281 0.793482 0.348586 -1.148909 0.004334 -0.000601 0.020220 0.020689 -0.022227 0.026641 -0.014476 0.034396 -0.047335 -0.029876 -0.020082 0.049958 7.616320 6.528553 -1.754130 2.246819 6.380927 -1.857781 9.939480 0.165379 221 O 12.211039 4.105110 13.760023 -0.446092 24.931209 0.37772822E+03 0.83136603E+04 6.693970 5.940501 0.639731 2.279474 0.998498 25.583759 64.353701 0.794320 0.350347 -1.145924 0.007899 -0.019291 -0.012395 0.024252 -0.003470 0.015174 -0.014373 -0.017884 -0.078068 -0.034925 0.006422 0.028503 7.257314 6.889656 -2.794026 -0.354149 8.730055 0.633957 6.152232 0.145243 222 O 15.359503 1.609563 8.881841 -0.446257 25.049572 0.38661793E+03 0.85645504E+04 6.725637 6.028763 0.666463 2.280941 0.998655 25.875209 65.437381 0.784292 0.352538 -1.143391 -0.002659 0.008959 0.018884 0.021070 -0.000358 -0.023222 0.022947 0.000010 -0.035058 -0.036592 0.005484 0.031107 7.200083 6.535478 -0.826757 -1.632084 5.423024 0.693767 9.641748 0.168889 223 O 15.414906 11.863482 6.579891 -0.440351 25.461270 0.38573011E+03 0.85156846E+04 6.751803 5.977479 0.700549 2.297714 0.998665 25.548054 63.902250 0.798705 0.347363 -1.150899 -0.013111 0.012967 0.010442 0.021192 0.009941 -0.004464 -0.003972 -0.063384 -0.078311 -0.028197 -0.018362 0.046559 7.340740 5.195328 -1.331222 -1.009330 10.517779 0.918288 6.309115 0.189911 224 O 14.838713 18.192600 6.477261 -0.441037 25.961036 0.38912972E+03 0.86169425E+04 6.874424 6.014325 0.612762 2.270371 0.998579 25.587161 64.276261 0.793481 0.348587 -1.148908 -0.004334 -0.020189 0.001294 0.020689 0.025862 -0.023127 -0.014220 0.041848 -0.024978 -0.029873 -0.020084 0.049957 7.616324 6.528558 2.185374 -1.830110 9.808028 -1.975311 6.512385 0.165380 225 O 16.209117 13.536144 5.403258 -0.446092 24.931248 0.37772894E+03 0.83136794E+04 6.693974 5.940504 0.639737 2.279476 0.998498 25.583788 64.353771 0.794320 0.350346 -1.145924 -0.007899 0.013048 0.018855 0.024251 0.015047 -0.003988 -0.012695 0.031025 0.068649 -0.034928 0.006424 0.028504 7.257320 6.889660 -0.449708 -2.780249 6.198694 0.720774 8.683607 0.145246 226 O 12.418600 0.417691 7.730143 -0.446258 25.049584 0.38661812E+03 0.85645558E+04 6.725640 6.028765 0.666461 2.280941 0.998655 25.875218 65.437414 0.784292 0.352538 -1.143391 0.002659 -0.019180 -0.008307 0.021070 -0.023222 0.000438 0.023494 0.015943 0.012737 -0.036594 0.005485 0.031108 7.200085 6.535481 -1.659463 -0.770334 9.684321 0.547628 5.380453 0.168887 227 O 12.403095 7.089597 14.749826 -0.440353 25.461265 0.38572992E+03 0.85156786E+04 6.751797 5.977474 0.700549 2.297714 0.998665 25.548076 63.902281 0.798706 0.347363 -1.150899 0.012493 0.009971 -0.013913 0.021191 -0.003862 0.007805 -0.004075 0.071763 -0.056933 -0.028196 -0.018364 0.046560 7.340735 10.416634 0.829388 -1.545984 6.236583 -1.073525 5.368987 0.189907 228 O 18.707776 6.959592 13.953358 -0.441037 25.961045 0.38912983E+03 0.86169437E+04 6.874414 6.014316 0.612767 2.270372 0.998579 25.587217 64.276348 0.793484 0.348585 -1.148910 -0.020328 0.001169 -0.003658 0.020687 -0.014089 0.027785 -0.021474 -0.005042 0.074132 -0.029879 -0.020080 0.049959 7.616313 9.958906 -1.967093 2.132224 6.391723 -1.759331 6.498309 0.165381 229 O 14.102891 5.938825 15.524069 -0.446093 24.931239 0.37772895E+03 0.83136790E+04 6.693969 5.940501 0.639734 2.279474 0.998498 25.583802 64.353786 0.794321 0.350346 -1.145925 0.012759 0.018557 -0.008998 0.024251 -0.012269 0.016539 -0.004210 -0.048466 0.009691 -0.034928 0.006424 0.028504 7.257313 6.167659 0.606744 -0.445123 8.489421 -2.857873 7.114859 0.145243 230 O 0.858173 8.150465 12.123724 -0.446258 25.049568 0.38661774E+03 0.85645439E+04 6.725627 6.028754 0.666468 2.280943 0.998655 25.875255 65.437455 0.784294 0.352537 -1.143392 -0.019072 -0.008188 0.003621 0.021069 0.022709 -0.023392 -0.000282 -0.015945 0.022497 -0.036599 0.005488 0.031110 7.200072 9.562621 0.459077 -1.783746 5.327871 -0.743696 6.709723 0.168891 231 O 7.525326 15.157376 11.630991 -0.440352 25.461176 0.38572835E+03 0.85156365E+04 6.751791 5.977469 0.700538 2.297711 0.998665 25.547989 63.902067 0.798704 0.347364 -1.150898 0.010409 -0.013489 0.012602 0.021192 -0.003844 -0.001177 0.010137 -0.008219 0.134790 -0.028199 -0.018358 0.046557 7.340726 6.300676 -1.093616 1.013632 5.271601 -1.332657 10.449903 0.189906 232 O 7.619161 14.577488 17.959908 -0.441035 25.960948 0.38912809E+03 0.86168966E+04 6.874405 6.014309 0.612761 2.270371 0.998579 25.587139 64.276147 0.793483 0.348586 -1.148909 0.000447 -0.004353 -0.020222 0.020690 -0.020952 -0.013521 0.027136 -0.037464 -0.047330 -0.029872 -0.020084 0.049957 7.616300 6.256668 -1.744471 -1.776863 6.652786 2.311329 9.939447 0.165381 233 O 6.435606 15.990787 13.342998 -0.446094 24.931208 0.37772816E+03 0.83136584E+04 6.693969 5.940500 0.639730 2.279474 0.998498 25.583762 64.353699 0.794320 0.350347 -1.145924 0.018999 -0.008579 0.012395 0.024252 -0.004096 -0.013825 0.015675 0.017346 -0.078067 -0.034925 0.006422 0.028503 7.257314 8.529540 -2.852265 0.620991 7.090175 -0.376428 6.152227 0.145234 234 O 8.175787 12.136081 0.152500 -0.446258 25.049502 0.38661666E+03 0.85645146E+04 6.725622 6.028752 0.666457 2.280939 0.998655 25.875187 65.437283 0.784293 0.352538 -1.143391 -0.008859 0.002975 -0.018884 0.021070 -0.000358 0.022108 -0.024022 -0.000062 -0.035061 -0.036592 0.005484 0.031108 7.200065 5.365767 -0.785215 0.635405 6.592710 -1.655673 9.641719 0.168887 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 11.526925 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= 512832 The rms potential error without charges in kcal/mol is= 7.22266 The rms potential error with partial charges in kcal/mol is= 2.00728 The RRMSE value at monopole order= 0.27791 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.01398 The RRMSE value at monopole order with cloud penetration is= 0.27884 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.31224 The RRMSE value at dipole order= 0.04323 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.30554 The RRMSE value at dipole order with cloud penetration= 0.04230 ****************************************************** 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.