168 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.387000 0.000000 0.000000 }, { -1.362696 14.628065 0.000000 }, { -1.362696 -7.448399 12.589744 }] Zn 5.559215 -3.047297 9.235836 0.866533 Zn 8.795893 -2.320858 10.509666 0.866533 Zn 3.102393 10.226963 3.353908 0.866535 Zn -0.134285 9.500524 2.080078 0.866535 H 5.216131 1.450122 8.452754 0.109288 H 5.357916 3.378633 7.237844 0.123398 H 6.380471 1.295425 3.964510 0.122262 H 6.190666 -0.666651 5.171867 0.105237 H 5.366394 3.587674 0.535064 0.091506 H 4.703031 3.275987 2.738269 0.126969 H 8.288460 4.540217 4.006057 0.134900 H 8.953458 4.827728 1.806628 0.113067 H 3.450338 -3.421198 6.892885 0.132433 H 3.057991 -4.767537 10.508659 0.074808 H 0.005137 10.020142 5.832828 0.138566 H -0.806151 9.086047 6.800980 0.112163 H -0.525285 -3.633873 7.699887 0.103826 H 0.251036 -2.730650 6.677600 0.106737 H 1.153421 -5.424657 9.305080 0.299342 H 9.138977 0.643127 7.037667 0.109288 H 8.997192 2.670718 5.996495 0.123397 H 7.974637 4.427195 9.456157 0.122262 H 8.164442 2.389015 10.530062 0.105238 H 8.988714 8.545951 9.229541 0.091505 H -1.734923 6.491041 8.375957 0.126969 H 6.066648 6.043639 6.642349 0.134900 H 5.401650 8.082988 7.514818 0.113067 H -0.482230 -0.494766 12.024464 0.132433 H -0.089883 -4.292244 11.342100 0.074806 H 2.962971 7.261714 0.995849 0.138566 H 3.774259 5.952840 1.306815 0.112163 H 3.493393 -1.297609 11.796590 0.103826 H 2.717072 0.042137 11.539759 0.106738 H 1.814687 -3.590971 12.520500 0.299340 H 3.445477 5.729544 4.136990 0.109289 H 3.303692 3.801033 5.351900 0.123398 H 2.281137 5.884241 8.625234 0.122264 H 2.470942 7.846317 7.417877 0.105239 H 3.295214 3.591992 12.054680 0.091506 H 3.958577 3.903679 9.851475 0.126965 H 0.373148 2.639449 8.583687 0.134897 H -0.291850 2.351938 10.783116 0.113065 H 5.211270 10.600864 5.696859 0.132432 H 5.603617 11.947203 2.081085 0.074804 H 8.656471 -2.840476 6.756916 0.138567 H 9.467759 -1.906381 5.788764 0.112164 H 9.186893 10.813539 4.889857 0.103825 H 8.410572 9.910316 5.912144 0.106737 H 7.508187 12.604323 3.284664 0.299336 H -0.477369 6.536539 5.552077 0.109290 H -0.335584 4.508948 6.593249 0.123398 H 0.686971 2.752471 3.133587 0.122264 H 0.497166 4.790651 2.059682 0.105239 H -0.327106 -1.366285 3.360203 0.091504 H 10.396531 0.688625 4.213787 0.126965 H 2.594960 1.136027 5.947395 0.134897 H 3.259958 -0.903322 5.074926 0.113065 H 9.143838 7.674432 0.565280 0.132433 H 8.751491 11.471910 1.247644 0.074805 H 5.698637 -0.082048 11.593895 0.138568 H 4.887349 1.226826 11.282929 0.112165 H 5.168215 8.477275 0.793154 0.103825 H 5.944536 7.137529 1.049985 0.106738 H 6.846921 10.770637 0.069244 0.299336 C 5.703544 0.184002 6.950798 -0.047956 C 5.449426 1.414810 7.553595 -0.078943 C 5.542314 2.562988 6.832076 -0.210572 C 5.911053 2.525838 5.495171 0.279847 C 6.149405 1.318592 4.863922 -0.250446 C 6.040527 0.151648 5.589469 -0.080540 C 5.640438 -1.082786 7.724941 0.564361 C 7.234169 4.237335 0.950400 -0.061251 C 5.956645 3.773071 1.228507 -0.120693 C 5.558370 3.586322 2.546276 -0.233837 C 6.440024 3.862010 3.565290 0.269273 C 7.707222 4.339584 3.307955 -0.204396 C 8.098071 4.516949 1.992201 -0.092882 C 6.316027 -3.006296 12.116999 0.595172 C 3.122315 -3.829789 7.663125 0.079422 C 2.888611 -4.572221 9.614787 0.041644 C -0.410611 9.967512 6.707060 -0.136646 C -0.137653 -3.608075 6.810926 -0.192315 C 8.651564 1.291106 8.892136 -0.047956 C 8.905682 1.399015 7.525897 -0.078943 C 8.812794 2.604630 6.905097 -0.210572 C 8.444055 3.736330 7.617802 0.279847 C 8.205703 3.664907 8.978250 -0.250446 C 8.314581 2.446269 9.613151 -0.080540 C 8.714670 -0.020196 9.588223 0.564361 C 7.120939 8.519288 8.458923 -0.061251 C 8.398463 8.043536 8.716887 -0.120692 C 8.796738 6.814300 8.206625 -0.233837 C 7.915084 6.077655 7.450485 0.269273 C 6.647886 6.542305 7.170489 -0.204395 C 6.257037 7.765030 7.687801 -0.092882 C 8.039081 -4.779673 9.007332 0.595175 C -0.154207 -1.365728 11.983926 0.079422 C 0.079497 -3.423474 11.629147 0.041644 C 3.378719 6.482502 0.595998 -0.136647 C 3.105761 -0.519383 12.227033 -0.192315 C 2.958064 6.995664 5.638946 -0.047956 C 3.212182 5.764856 5.036149 -0.078943 C 3.119294 4.616678 5.757668 -0.210573 C 2.750555 4.653828 7.094573 0.279847 C 2.512203 5.861074 7.725822 -0.250444 C 2.621081 7.028018 7.000275 -0.080540 C 3.021170 8.262452 4.864803 0.564360 C 1.427439 2.942331 11.639344 -0.061246 C 2.704963 3.406595 11.361237 -0.120691 C 3.103238 3.593344 10.043468 -0.233833 C 2.221584 3.317656 9.024454 0.269276 C 0.954386 2.840082 9.281789 -0.204392 C 0.563537 2.662717 10.597543 -0.092877 C 2.345581 10.185962 0.472745 0.595197 C 5.539293 11.009455 4.926619 0.079425 C 5.772997 11.751887 2.974957 0.041655 C 9.072219 -2.787846 5.882684 -0.136654 C 8.799261 10.787741 5.778818 -0.192316 C 0.010044 5.888560 3.697608 -0.047956 C -0.244074 5.780651 5.063847 -0.078943 C -0.151186 4.575036 5.684647 -0.210573 C 0.217553 3.443336 4.971942 0.279847 C 0.455905 3.514759 3.611494 -0.250444 C 0.347027 4.733397 2.976593 -0.080540 C -0.053062 7.199862 3.001521 0.564360 C 1.540669 -1.339622 4.130821 -0.061246 C 0.263145 -0.863870 3.872857 -0.120691 C -0.135130 0.365366 4.383119 -0.233833 C 0.746524 1.102011 5.139259 0.269276 C 2.013722 0.637361 5.419255 -0.204391 C 2.404571 -0.585364 4.901943 -0.092877 C 0.622527 11.959339 3.582412 0.595200 C 8.815815 8.545394 0.605818 0.079424 C 8.582111 10.603140 0.960597 0.041644 C 5.282889 0.697164 11.993746 -0.136653 C 5.555847 7.699049 0.362711 -0.192316 N 3.743109 -3.853462 8.839511 -0.295744 N 1.810111 -4.964377 8.995876 -0.249368 N 1.977021 -4.471633 7.748862 0.177146 N -0.775001 -2.390246 11.405301 -0.295744 N 1.157997 -3.090484 12.281799 -0.249365 N 0.991087 -1.766335 12.492677 0.177147 N 4.918499 11.033128 3.750233 -0.295756 N 6.851497 12.144043 3.593868 -0.249353 N 6.684587 11.651299 4.840882 0.177162 N 9.436609 9.569912 1.184443 -0.295752 N 7.503611 10.270150 0.307945 -0.249356 N 7.670521 8.946001 0.097067 0.177159 O 5.693414 -2.185689 7.144302 -0.564367 O 5.553115 -1.032518 8.997638 -0.575052 O 6.046974 3.772281 4.900306 -0.233934 O 5.477367 -3.249868 11.213811 -0.579936 O 7.475982 -2.587100 11.943009 -0.559039 O 8.661694 -0.082047 10.833097 -0.564368 O 8.801993 -1.089955 8.896920 -0.575052 O 8.308134 4.882976 6.847939 -0.233935 O 8.877741 -4.126362 9.676855 -0.579937 O 6.879126 -4.416479 8.735142 -0.559039 O 2.968194 9.365355 5.445442 -0.564367 O 3.108493 8.212184 3.592106 -0.575053 O 2.614634 3.407385 7.689438 -0.233937 O 3.184241 10.429534 1.375933 -0.579946 O 1.185626 9.766766 0.646735 -0.559049 O -0.000086 7.261713 1.756647 -0.564367 O -0.140385 8.269621 3.692824 -0.575053 O 0.353474 2.296690 5.741805 -0.233937 O -0.216133 11.306028 2.912889 -0.579946 O 1.782482 11.596145 3.854602 -0.559050 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zn 5.559215 -3.047297 9.235836 0.866533 97.642720 0.19905029E+04 0.64491093E+05 17.494334 14.742981 0.269873 1.937186 0.998027 47.325694 131.451710 0.461668 0.409486 -1.134338 0.025261 -0.014445 0.001106 0.029120 -0.007991 -0.037272 0.002891 -0.086108 0.101171 -0.073377 0.025293 0.048084 20.209354 21.160448 -0.358648 2.015626 18.779697 -1.502142 20.687916 -0.001300 2 Zn 8.795893 -2.320858 10.509666 0.866533 97.642743 0.19905035E+04 0.64491124E+05 17.494343 14.742988 0.269868 1.937185 0.998027 47.325694 131.451757 0.461668 0.409486 -1.134337 -0.025259 -0.008307 0.011870 0.029119 -0.028009 -0.025855 0.004692 -0.089153 0.092034 -0.073377 0.025292 0.048084 20.209365 21.160450 1.917378 0.717666 21.509777 0.113027 17.957869 -0.001301 3 Zn 3.102393 10.226963 3.353908 0.866535 97.642579 0.19905028E+04 0.64491118E+05 17.494358 14.743010 0.269840 1.937179 0.998027 47.325649 131.451814 0.461666 0.409488 -1.134336 -0.025249 0.014451 -0.001104 0.029113 -0.007991 -0.037276 0.002888 -0.086121 0.101161 -0.073384 0.025302 0.048083 20.209367 21.160657 -0.358502 2.015705 18.779703 -1.502124 20.687742 -0.001298 4 Zn -0.134285 9.500524 2.080078 0.866535 97.642630 0.19905039E+04 0.64491170E+05 17.494371 14.743019 0.269836 1.937178 0.998027 47.325653 131.451876 0.461666 0.409488 -1.134336 0.025248 0.008309 -0.011875 0.029112 -0.028013 -0.025858 0.004686 -0.089160 0.092040 -0.073384 0.025301 0.048083 20.209384 21.160667 1.917371 0.717833 21.509637 0.112954 17.957849 -0.001302 5 H 5.216131 1.450122 8.452754 0.109288 0.994412 0.73844296E+01 0.71847178E+02 1.709484 1.639204 -1.068710 2.372575 0.996244 3.673026 10.612823 0.461353 1.364521 -0.689985 -0.009554 0.001744 0.034950 0.036274 -0.000687 -0.006502 0.002989 -0.012072 0.023815 -0.012118 0.001036 0.011082 1.733356 1.462292 -0.034479 -0.225761 1.484762 -0.063579 2.253014 0.000210 6 H 5.357916 3.378633 7.237844 0.123398 0.973945 0.71892386E+01 0.69827291E+02 1.720248 1.642968 -1.253408 2.295853 0.993451 3.710840 10.888126 0.447875 1.408013 -0.681201 -0.007112 0.028875 0.018012 0.034767 -0.001554 -0.006775 0.004296 -0.026202 0.021659 -0.018502 0.004694 0.013808 1.755616 1.575890 -0.194161 -0.104984 2.116204 0.213259 1.574755 -0.000034 7 H 6.380471 1.295425 3.964510 0.122262 1.165315 0.90327494E+01 0.91348603E+02 1.827242 1.758134 -1.130889 2.339178 0.997537 3.570962 10.124455 0.471964 1.283261 -0.708912 0.007967 -0.008140 -0.031805 0.033783 -0.002960 -0.008479 0.006220 -0.017715 0.025437 -0.016061 0.000399 0.015663 1.829244 1.477086 -0.000352 -0.213874 1.668037 -0.164894 2.342610 0.000573 8 H 6.190666 -0.666651 5.171867 0.105237 1.036655 0.75040459E+01 0.73508143E+02 1.771502 1.661572 -1.198504 2.305957 0.994440 3.799052 11.114347 0.453202 1.379667 -0.686181 0.002772 -0.033193 -0.019283 0.038488 -0.001425 -0.002934 0.006070 -0.017144 0.018367 -0.012118 -0.000182 0.012300 1.821634 1.473307 -0.194714 -0.089824 2.417374 0.339667 1.574220 0.000426 9 H 5.366394 3.587674 0.535064 0.091506 1.236788 0.90792625E+01 0.92537540E+02 1.938333 1.786612 -1.133266 2.322530 0.995695 3.842689 11.172522 0.455824 1.318382 -0.699573 -0.020147 -0.008636 -0.026110 0.034091 0.011450 0.005526 0.002956 0.025848 0.001217 -0.017508 -0.001621 0.019128 2.012294 2.098399 0.059866 0.530567 1.508833 0.052679 2.429651 0.001315 10 H 4.703031 3.275987 2.738269 0.126969 1.081112 0.79804556E+01 0.78228299E+02 1.744418 1.657351 -0.862785 2.477420 0.999181 3.383067 9.436373 0.484103 1.290721 -0.708045 -0.031806 -0.011897 0.008591 0.035028 0.008645 -0.002826 0.001336 0.021967 0.022359 -0.017895 0.006368 0.011527 1.770821 2.188853 0.207315 -0.221011 1.462617 -0.147791 1.660992 0.000829 11 H 8.288460 4.540217 4.006057 0.134900 0.996595 0.71742759E+01 0.69655153E+02 1.747106 1.640937 -1.319522 2.270686 0.993603 3.681225 10.803954 0.448223 1.407463 -0.681175 0.023597 0.010193 0.024263 0.035347 0.005011 0.002142 -0.000426 0.010879 0.006375 -0.008590 0.001555 0.007036 1.790945 1.881204 0.156329 0.447766 1.370820 0.064571 2.120810 0.000018 12 H 8.953458 4.827728 1.806628 0.113067 1.024426 0.74394722E+01 0.72668000E+02 1.751358 1.649729 -1.258556 2.282218 0.994166 3.770027 10.988844 0.457078 1.371875 -0.687629 0.036428 0.013560 -0.008114 0.039708 0.008414 -0.001837 0.000252 0.017024 -0.001361 -0.011819 -0.000577 0.012396 1.791835 2.289503 0.320911 -0.131430 1.447623 -0.120274 1.638377 0.000445 13 H 3.450338 -3.421198 6.892885 0.132433 0.977857 0.69265904E+01 0.66713883E+02 1.724032 1.614220 -1.319159 2.269948 0.994807 3.677474 10.777024 0.450788 1.410708 -0.680256 0.027136 0.019797 -0.046095 0.057035 0.008069 0.000462 -0.011218 0.015768 0.035729 -0.020693 0.004136 0.016557 1.750827 1.631675 0.207709 -0.273958 1.625875 -0.294055 1.994930 0.004212 14 H 3.057991 -4.767537 10.508659 0.074808 1.563818 0.11599908E+02 0.12388849E+03 2.149933 1.937874 -1.188980 2.289484 0.996391 3.853197 10.938035 0.472391 1.214026 -0.724567 0.013822 -0.012661 0.052506 0.055751 0.029829 0.004083 -0.018330 0.038366 0.063605 -0.050622 0.020252 0.030369 2.230567 1.810099 -0.026837 0.346945 1.659487 -0.046188 3.222113 0.017887 15 H 0.005137 10.020142 5.832828 0.138566 0.829713 0.60917995E+01 0.56822396E+02 1.557279 1.519751 -1.060135 2.395105 0.995711 3.529527 10.180568 0.461851 1.421774 -0.678896 0.008333 0.004691 -0.038777 0.039939 0.001981 -0.002205 -0.001969 0.012571 0.021466 -0.010320 0.001891 0.008429 1.569155 1.515012 -0.045240 -0.248195 1.332204 0.025457 1.860248 0.000191 16 H -0.806151 9.086047 6.800980 0.112163 0.977856 0.74956165E+01 0.72954814E+02 1.673864 1.633782 -0.941692 2.423669 0.996854 3.645876 10.420488 0.471246 1.335402 -0.696066 -0.019590 -0.023452 -0.006513 0.031244 0.001272 0.007389 -0.000550 -0.006317 -0.006733 -0.009649 0.004155 0.005494 1.694855 1.614376 0.266845 0.003921 2.084858 -0.005191 1.385332 0.002601 17 H -0.525285 -3.633873 7.699887 0.103826 1.022155 0.80553639E+01 0.79815652E+02 1.719622 1.691094 -1.041366 2.369901 0.994820 3.755817 10.825862 0.464324 1.331318 -0.696701 -0.017319 0.000095 0.021001 0.027221 -0.003213 -0.002896 0.001786 0.004591 0.005074 -0.004809 -0.001056 0.005865 1.718359 1.690246 -0.042889 -0.274781 1.411882 -0.027721 2.052948 0.001228 18 H 0.251036 -2.730650 6.677600 0.106737 1.067516 0.86038623E+01 0.85811662E+02 1.714762 1.705516 -0.798460 2.485790 0.998244 3.547523 9.932431 0.484399 1.267797 -0.712289 0.007998 0.026026 -0.008012 0.028381 0.001923 0.000568 0.001094 -0.007173 -0.024494 -0.008262 0.000023 0.008240 1.707789 1.655813 0.246214 -0.012850 2.054722 -0.140716 1.412833 -0.000120 19 H 1.153421 -5.424657 9.305080 0.299342 0.626838 0.38410850E+01 0.31721833E+02 1.269372 1.194984 -1.057180 2.484171 0.999887 2.524968 6.710291 0.531986 1.394123 -0.686645 -0.027645 -0.027066 0.023270 0.045148 0.022009 0.005459 -0.020132 0.018447 0.054223 -0.039764 0.011901 0.027863 1.291893 1.526380 0.292002 -0.133401 1.215192 -0.058569 1.134107 0.013021 20 H 9.138977 0.643127 7.037667 0.109288 0.994412 0.73844254E+01 0.71847131E+02 1.709484 1.639204 -1.068710 2.372576 0.996244 3.673024 10.612819 0.461352 1.364523 -0.689985 0.009554 -0.029192 -0.019297 0.036274 -0.005246 -0.003901 0.004012 -0.013801 0.018626 -0.012118 0.001036 0.011082 1.733356 1.462292 -0.176746 -0.144628 2.109555 0.306063 1.628221 0.000210 21 H 8.997192 2.670718 5.996495 0.123397 0.973946 0.71892455E+01 0.69827371E+02 1.720248 1.642969 -1.253409 2.295853 0.993451 3.710841 10.888128 0.447875 1.408013 -0.681201 0.007112 -0.000799 -0.034023 0.034767 -0.005040 -0.004787 0.001073 -0.020754 0.038003 -0.018502 0.004694 0.013808 1.755617 1.575891 0.008509 -0.220562 1.528222 -0.134606 2.162738 -0.000034 22 H 7.974637 4.427195 9.456157 0.122262 1.165315 0.90327559E+01 0.91348694E+02 1.827243 1.758135 -1.130889 2.339178 0.997537 3.570964 10.124465 0.471964 1.283262 -0.708912 -0.007967 0.023228 0.023200 0.033783 -0.005790 -0.006865 0.004686 -0.015124 0.033211 -0.016061 0.000399 0.015663 1.829245 1.477086 -0.183893 -0.109205 2.312239 0.216231 1.698411 0.000572 23 H 8.164442 2.389015 10.530062 0.105238 1.036654 0.75040357E+01 0.73508021E+02 1.771501 1.661571 -1.198502 2.305958 0.994440 3.799051 11.114344 0.453202 1.379667 -0.686181 -0.002772 -0.000306 0.038386 0.038488 -0.001800 -0.002721 0.003191 -0.012276 0.032970 -0.012118 -0.000182 0.012300 1.821633 1.473307 0.021838 -0.213318 1.495116 -0.205962 2.496475 0.000422 24 H 8.988714 8.545951 9.229541 0.091505 1.236790 0.90792740E+01 0.92537689E+02 1.938335 1.786614 -1.133267 2.322529 0.995695 3.842692 11.172534 0.455824 1.318382 -0.699573 0.020147 0.018075 0.020727 0.034091 -0.001075 0.012668 0.007354 0.018414 -0.021082 -0.017508 -0.001621 0.019128 2.012297 2.098401 0.426155 0.321682 2.144742 0.428898 1.793747 0.001315 25 H -1.734923 6.491041 8.375957 0.126969 1.081110 0.79804405E+01 0.78228115E+02 1.744416 1.657349 -0.862784 2.477420 0.999181 3.383063 9.436360 0.484103 1.290722 -0.708045 0.031806 -0.013451 0.005865 0.035028 -0.006834 0.006002 0.010356 0.006722 -0.023378 -0.017895 0.006368 0.011527 1.770819 2.188851 -0.295777 0.065892 1.739093 0.015779 1.384514 0.000829 26 H 6.066648 6.043639 6.642349 0.134900 0.996596 0.71742818E+01 0.69655227E+02 1.747107 1.640938 -1.319524 2.270685 0.993603 3.681227 10.803962 0.448223 1.407463 -0.681174 -0.023597 -0.015692 -0.021128 0.035347 -0.000709 0.005403 0.003576 0.004115 -0.013915 -0.008590 0.001555 0.007036 1.790946 1.881206 0.305773 0.362542 1.869766 0.359760 1.621865 0.000018 27 H 5.401650 8.082988 7.514818 0.113067 1.024425 0.74394642E+01 0.72667901E+02 1.751357 1.649728 -1.258557 2.282218 0.994166 3.770025 10.988836 0.457078 1.371875 -0.687629 -0.036428 0.013888 -0.007539 0.039708 -0.005865 0.006307 0.003553 0.011444 -0.018102 -0.011819 -0.000577 0.012397 1.791833 2.289501 -0.276519 0.209272 1.694336 0.025688 1.391663 0.000445 28 H -0.482230 -0.494766 12.024464 0.132433 0.977858 0.69266014E+01 0.66714024E+02 1.724035 1.614222 -1.319163 2.269946 0.994807 3.677477 10.777040 0.450787 1.410709 -0.680255 -0.027136 0.049752 0.006432 0.057035 -0.003712 0.007180 0.005883 -0.013137 -0.050987 -0.020693 0.004136 0.016557 1.750829 1.631677 -0.341547 0.039271 2.156978 0.020156 1.463832 0.004211 29 H -0.089883 -4.292244 11.342100 0.074806 1.563848 0.11600168E+02 0.12389188E+03 2.149952 1.937890 -1.188999 2.289474 0.996391 3.853232 10.938135 0.472392 1.214018 -0.724569 -0.013822 -0.051637 -0.015838 0.055752 -0.011674 0.027753 0.013519 -0.015467 -0.097895 -0.050624 0.020254 0.030371 2.230587 1.810114 0.312270 0.153564 2.857483 0.662568 2.024164 0.017885 30 H 2.962971 7.261714 0.995849 0.138566 0.829716 0.60918377E+01 0.56822902E+02 1.557290 1.519761 -1.060164 2.395091 0.995711 3.529551 10.180686 0.461846 1.421784 -0.678894 -0.008333 0.035762 0.015708 0.039939 -0.002907 0.000582 0.006510 -0.001760 -0.021526 -0.010319 0.001890 0.008429 1.569165 1.515022 -0.190577 -0.165315 1.701042 0.243667 1.491432 0.000191 31 H 3.774259 5.952840 1.306815 0.112163 0.977855 0.74956089E+01 0.72954729E+02 1.673864 1.633782 -0.941694 2.423669 0.996854 3.645874 10.420485 0.471245 1.335404 -0.696066 0.019590 -0.006336 0.023500 0.031244 0.005712 0.004857 -0.003124 -0.001966 0.006322 -0.009649 0.004155 0.005495 1.694856 1.614377 -0.132500 0.231659 1.571248 -0.309056 1.898943 0.002601 32 H 3.493393 -1.297609 11.796590 0.103826 1.022156 0.80553695E+01 0.79815718E+02 1.719622 1.691095 -1.041366 2.369901 0.994820 3.755818 10.825864 0.464324 1.331317 -0.696701 0.017319 -0.018026 -0.010776 0.027221 -0.000856 -0.004240 0.002978 0.002577 -0.000970 -0.004809 -0.001056 0.005865 1.718359 1.690247 -0.214654 -0.176827 1.911035 0.267591 1.553795 0.001228 33 H 2.717072 0.042137 11.539759 0.106738 1.067514 0.86038471E+01 0.85811470E+02 1.714760 1.705515 -0.798458 2.485791 0.998244 3.547520 9.932419 0.484400 1.267796 -0.712289 -0.007998 0.020148 -0.018320 0.028381 -0.000490 0.001944 -0.006412 0.005514 0.013567 -0.008262 0.000023 0.008240 1.707787 1.655811 -0.136428 0.205362 1.702587 -0.349046 1.764964 -0.000120 34 H 1.814687 -3.590971 12.520500 0.299340 0.626841 0.38411034E+01 0.31722029E+02 1.269376 1.194988 -1.057179 2.484171 0.999887 2.524974 6.710316 0.531985 1.394126 -0.686644 0.027645 -0.033810 0.011446 0.045148 -0.006508 0.021722 0.006231 -0.026113 -0.079457 -0.039765 0.011901 0.027864 1.291898 1.526386 -0.263497 0.183389 1.206468 -0.063734 1.142838 0.013019 35 H 3.445477 5.729544 4.136990 0.109289 0.994404 0.73843557E+01 0.71846279E+02 1.709475 1.639196 -1.068699 2.372581 0.996245 3.673010 10.612764 0.461353 1.364522 -0.689985 0.009554 -0.001744 -0.034950 0.036274 -0.000687 -0.006502 0.002989 -0.012072 0.023815 -0.012119 0.001036 0.011082 1.733346 1.462285 -0.034479 -0.225759 1.484755 -0.063577 2.252999 0.000209 36 H 3.303692 3.801033 5.351900 0.123398 0.973945 0.71892394E+01 0.69827284E+02 1.720246 1.642967 -1.253406 2.295854 0.993452 3.710836 10.888105 0.447876 1.408011 -0.681201 0.007112 -0.028875 -0.018012 0.034767 -0.001554 -0.006775 0.004297 -0.026202 0.021660 -0.018502 0.004694 0.013808 1.755614 1.575889 -0.194161 -0.104984 2.116201 0.213259 1.574753 -0.000034 37 H 2.281137 5.884241 8.625234 0.122264 1.165280 0.90323872E+01 0.91343840E+02 1.827191 1.758087 -1.130872 2.339189 0.997537 3.570886 10.124112 0.471976 1.283245 -0.708916 -0.007967 0.008139 0.031805 0.033783 -0.002959 -0.008478 0.006220 -0.017717 0.025437 -0.016062 0.000399 0.015663 1.829193 1.477051 -0.000353 -0.213864 1.667991 -0.164885 2.342536 0.000569 38 H 2.470942 7.846317 7.417877 0.105239 1.036645 0.75039519E+01 0.73506935E+02 1.771486 1.661558 -1.198490 2.305964 0.994440 3.799018 11.114198 0.453206 1.379661 -0.686182 -0.002772 0.033193 0.019283 0.038488 -0.001425 -0.002934 0.006071 -0.017143 0.018370 -0.012118 -0.000182 0.012300 1.821616 1.473296 -0.194711 -0.089822 2.417345 0.339663 1.574207 0.000423 39 H 3.295214 3.591992 12.054680 0.091506 1.236704 0.90784629E+01 0.92526986E+02 1.938219 1.786514 -1.133154 2.322587 0.995696 3.842497 11.171674 0.455846 1.318354 -0.699580 0.020146 0.008638 0.026107 0.034089 0.011448 0.005527 0.002957 0.025834 0.001206 -0.017500 -0.001625 0.019125 2.012172 2.098270 0.059860 0.530524 1.508757 0.052677 2.429490 0.001318 40 H 3.958577 3.903679 9.851475 0.126965 1.081131 0.79806069E+01 0.78229979E+02 1.744420 1.657352 -0.862769 2.477420 0.999181 3.383085 9.436366 0.484110 1.290698 -0.708050 0.031804 0.011897 -0.008590 0.035026 0.008645 -0.002827 0.001337 0.021965 0.022360 -0.017894 0.006367 0.011527 1.770823 2.188862 0.207318 -0.221011 1.462617 -0.147791 1.660990 0.000831 41 H 0.373148 2.639449 8.583687 0.134897 0.996598 0.71742811E+01 0.69654986E+02 1.747086 1.640919 -1.319489 2.270699 0.993603 3.681186 10.803706 0.448234 1.407431 -0.681181 -0.023597 -0.010194 -0.024261 0.035346 0.005011 0.002142 -0.000426 0.010877 0.006375 -0.008589 0.001554 0.007035 1.790924 1.881184 0.156327 0.447762 1.370806 0.064570 2.120782 0.000018 42 H -0.291850 2.351938 10.783116 0.113065 1.024402 0.74392294E+01 0.72664899E+02 1.751320 1.649695 -1.258480 2.282254 0.994168 3.769937 10.988459 0.457087 1.371862 -0.687632 -0.036427 -0.013559 0.008112 0.039706 0.008412 -0.001837 0.000252 0.017020 -0.001367 -0.011815 -0.000579 0.012395 1.791795 2.289452 0.320902 -0.131428 1.447595 -0.120271 1.638339 0.000446 43 H 5.211270 10.600864 5.696859 0.132432 0.977875 0.69267681E+01 0.66716123E+02 1.724062 1.614246 -1.319209 2.269922 0.994806 3.677548 10.777336 0.450781 1.410718 -0.680253 -0.027136 -0.019797 0.046097 0.057037 0.008072 0.000462 -0.011219 0.015773 0.035733 -0.020697 0.004138 0.016559 1.750857 1.631702 0.207714 -0.273963 1.625902 -0.294062 1.994966 0.004210 44 H 5.603617 11.947203 2.081085 0.074804 1.563922 0.11600826E+02 0.12390048E+03 2.150001 1.937929 -1.189105 2.289415 0.996391 3.853328 10.938423 0.472393 1.213999 -0.724573 -0.013821 0.012663 -0.052512 0.055757 0.029839 0.004084 -0.018336 0.038375 0.063622 -0.050637 0.020258 0.030379 2.230640 1.810150 -0.026839 0.346961 1.659531 -0.046192 3.222238 0.017891 45 H 8.656471 -2.840476 6.756916 0.138567 0.829710 0.60917751E+01 0.56822151E+02 1.557279 1.519752 -1.060153 2.395098 0.995711 3.529529 10.180595 0.461848 1.421781 -0.678894 -0.008333 -0.004690 0.038778 0.039939 0.001982 -0.002205 -0.001968 0.012573 0.021466 -0.010321 0.001892 0.008429 1.569155 1.515012 -0.045241 -0.248193 1.332205 0.025457 1.860248 0.000193 46 H 9.467759 -1.906381 5.788764 0.112164 0.977839 0.74954485E+01 0.72952795E+02 1.673849 1.633768 -0.941686 2.423676 0.996854 3.645835 10.420355 0.471246 1.335409 -0.696065 0.019591 0.023452 0.006512 0.031244 0.001273 0.007388 -0.000550 -0.006316 -0.006731 -0.009647 0.004154 0.005494 1.694840 1.614361 0.266840 0.003921 2.084838 -0.005190 1.385321 0.002603 47 H 9.186893 10.813539 4.889857 0.103825 1.022156 0.80553704E+01 0.79815760E+02 1.719625 1.691097 -1.041376 2.369897 0.994820 3.755825 10.825900 0.464323 1.331321 -0.696700 0.017319 -0.000095 -0.021001 0.027221 -0.003213 -0.002896 0.001786 0.004590 0.005073 -0.004808 -0.001057 0.005865 1.718362 1.690250 -0.042889 -0.274782 1.411883 -0.027721 2.052952 0.001231 48 H 8.410572 9.910316 5.912144 0.106737 1.067530 0.86040249E+01 0.85813784E+02 1.714783 1.705538 -0.798487 2.485776 0.998244 3.547565 9.932613 0.484394 1.267804 -0.712287 -0.007997 -0.026026 0.008012 0.028381 0.001923 0.000568 0.001094 -0.007175 -0.024497 -0.008263 0.000022 0.008240 1.707810 1.655833 0.246218 -0.012850 2.054749 -0.140719 1.412849 -0.000117 49 H 7.508187 12.604323 3.284664 0.299336 0.626859 0.38412514E+01 0.31723554E+02 1.269399 1.195009 -1.057170 2.484169 0.999887 2.525023 6.710476 0.531981 1.394122 -0.686645 0.027648 0.027066 -0.023273 0.045151 0.022012 0.005460 -0.020134 0.018455 0.054236 -0.039771 0.011904 0.027867 1.291921 1.526415 0.292010 -0.133404 1.215217 -0.058570 1.134131 0.013021 50 H -0.477369 6.536539 5.552077 0.109290 0.994404 0.73843577E+01 0.71846301E+02 1.709475 1.639196 -1.068699 2.372581 0.996245 3.673009 10.612760 0.461354 1.364522 -0.689985 -0.009554 0.029192 0.019297 0.036274 -0.005246 -0.003902 0.004012 -0.013801 0.018626 -0.012119 0.001036 0.011082 1.733346 1.462285 -0.176745 -0.144627 2.109540 0.306060 1.628213 0.000209 51 H -0.335584 4.508948 6.593249 0.123398 0.973946 0.71892430E+01 0.69827326E+02 1.720247 1.642967 -1.253405 2.295854 0.993452 3.710836 10.888104 0.447876 1.408011 -0.681201 -0.007112 0.000799 0.034023 0.034767 -0.005039 -0.004787 0.001074 -0.020754 0.038003 -0.018502 0.004694 0.013808 1.755615 1.575889 0.008509 -0.220563 1.528220 -0.134606 2.162735 -0.000034 52 H 0.686971 2.752471 3.133587 0.122264 1.165281 0.90324031E+01 0.91344055E+02 1.827194 1.758090 -1.130872 2.339188 0.997537 3.570889 10.124128 0.471975 1.283247 -0.708916 0.007967 -0.023229 -0.023199 0.033783 -0.005790 -0.006864 0.004686 -0.015125 0.033216 -0.016062 0.000399 0.015663 1.829195 1.477053 -0.183885 -0.109201 2.312166 0.216223 1.698367 0.000570 53 H 0.497166 4.790651 2.059682 0.105239 1.036646 0.75039641E+01 0.73507093E+02 1.771488 1.661560 -1.198492 2.305963 0.994440 3.799023 11.114220 0.453205 1.379662 -0.686182 0.002772 0.000306 -0.038387 0.038488 -0.001800 -0.002720 0.003191 -0.012277 0.032969 -0.012118 -0.000182 0.012300 1.821618 1.473298 0.021838 -0.213316 1.495105 -0.205958 2.496452 0.000422 54 H -0.327106 -1.366285 3.360203 0.091504 1.236705 0.90784669E+01 0.92527038E+02 1.938221 1.786515 -1.133155 2.322587 0.995696 3.842498 11.171678 0.455846 1.318355 -0.699580 -0.020146 -0.018071 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0.994168 3.769935 10.988451 0.457087 1.371862 -0.687632 0.036427 -0.013886 0.007540 0.039706 -0.005865 0.006305 0.003551 0.011444 -0.018096 -0.011815 -0.000579 0.012395 1.791794 2.289450 -0.276512 0.209265 1.694297 0.025685 1.391635 0.000446 58 H 9.143838 7.674432 0.565280 0.132433 0.977878 0.69267894E+01 0.66716387E+02 1.724065 1.614249 -1.319216 2.269919 0.994806 3.677554 10.777363 0.450780 1.410719 -0.680253 0.027136 -0.049754 -0.006434 0.057037 -0.003712 0.007183 0.005884 -0.013136 -0.050997 -0.020698 0.004139 0.016559 1.750860 1.631705 -0.341554 0.039272 2.157019 0.020157 1.463856 0.004208 59 H 8.751491 11.471910 1.247644 0.074805 1.563938 0.11600967E+02 0.12390227E+03 2.150006 1.937934 -1.189111 2.289411 0.996391 3.853351 10.938473 0.472396 1.213989 -0.724575 0.013820 0.051643 0.015840 0.055758 -0.011678 0.027762 0.013522 -0.015473 -0.097923 -0.050639 0.020259 0.030380 2.230644 1.810154 0.312280 0.153569 2.857566 0.662593 2.024213 0.017888 60 H 5.698637 -0.082048 11.593895 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8.361427 10.047647 -0.609085 2.647482 8.914438 1.243714 6.122197 0.119652 134 C 8.582111 10.603140 0.960597 0.041644 26.848167 0.33769280E+03 0.74885787E+04 7.757845 6.088228 0.281972 2.068669 0.999730 27.551912 78.125388 0.671023 0.411615 -1.062254 -0.021270 -0.074328 -0.033487 0.084252 -0.022521 0.063217 0.017459 -0.025019 -0.212132 -0.106878 0.041284 0.065594 8.511703 9.133414 0.646084 2.626181 9.695442 2.587547 6.706252 0.292897 135 C 5.282889 0.697164 11.993746 -0.136653 27.270366 0.40485924E+03 0.93779333E+04 7.995756 6.754299 -0.045128 2.004285 0.996168 28.009937 80.704902 0.625771 0.422559 -1.057181 -0.021598 -0.002900 0.066017 0.069521 0.035563 0.032229 0.021653 0.018052 -0.067297 -0.040000 -0.025069 0.065068 8.999571 11.763863 2.771520 -0.034073 7.369701 0.398912 7.865148 0.003521 136 C 5.555847 7.699049 0.362711 -0.192316 25.458206 0.41203794E+03 0.96148784E+04 7.639102 6.787814 -0.075258 1.974306 0.997972 29.183204 85.222304 0.625959 0.419328 -1.056057 -0.018214 -0.031193 -0.089289 0.096319 0.025775 -0.028339 -0.003063 0.057382 0.026990 -0.044283 -0.007691 0.051974 8.365533 11.349442 2.433454 -0.630888 7.129499 -0.156825 6.617659 0.010486 137 N 3.743109 -3.853462 8.839511 -0.295744 39.417280 0.55049671E+03 0.13497712E+05 9.670408 7.575657 -0.048308 1.995418 0.998176 28.951759 80.412812 0.638974 0.390946 -1.099644 -0.090428 -0.052891 -0.030585 0.109134 -0.010888 -0.013213 -0.025425 -0.004065 0.190503 -0.049258 -0.021720 0.070978 11.212476 15.506704 4.441544 2.721960 7.460803 0.478156 10.669922 -0.005192 138 N 1.810111 -4.964377 8.995876 -0.249368 26.377067 0.35683670E+03 0.79031209E+04 7.446892 6.125814 0.137863 2.095644 0.999067 26.055100 70.292862 0.701274 0.394357 -1.089969 0.057861 0.045265 -0.054138 0.091256 0.075176 0.039660 -0.083214 0.065377 0.301979 -0.163929 0.030369 0.133560 8.025142 10.123908 2.636407 1.060960 5.612294 -0.171219 8.339224 0.182221 139 N 1.977021 -4.471633 7.748862 0.177146 23.833993 0.27735820E+03 0.56823896E+04 6.848758 5.266273 0.196687 2.194172 0.999397 20.660616 51.058611 0.797295 0.374970 -1.120390 -0.033149 -0.023352 0.054238 0.067720 0.068190 0.039703 -0.062250 0.118153 0.267080 -0.156551 0.044299 0.112252 7.981635 10.854763 1.784611 3.602286 4.498998 0.144944 8.591144 0.137491 140 N -0.775001 -2.390246 11.405301 -0.295744 39.417456 0.55049938E+03 0.13497796E+05 9.670439 7.575678 -0.048312 1.995415 0.998176 28.951842 80.413138 0.638973 0.390947 -1.099644 0.090428 -0.000609 0.061094 0.109133 -0.005828 -0.016098 0.028611 -0.095398 -0.083500 -0.049258 -0.021719 0.070977 11.212516 15.506762 0.081104 5.208653 9.418834 1.636564 8.711953 -0.005192 141 N 1.157997 -3.090484 12.281799 -0.249365 26.377107 0.35683717E+03 0.79031330E+04 7.446893 6.125812 0.137866 2.095644 0.999067 26.055131 70.292923 0.701275 0.394356 -1.089970 -0.057863 0.069642 -0.011393 0.091258 -0.004146 0.084897 0.040432 -0.143616 -0.325001 -0.163934 0.030370 0.133564 8.025145 10.123912 -0.429297 2.809270 7.782285 1.112598 6.169237 0.182222 142 N 0.991087 -1.766335 12.492677 0.177147 23.834031 0.27735848E+03 0.56823961E+04 6.848759 5.266271 0.196684 2.194171 0.999397 20.660637 51.058646 0.797296 0.374970 -1.120391 0.033148 -0.058571 -0.007519 0.067719 -0.000551 0.078906 0.054441 -0.079086 -0.324639 -0.156555 0.044300 0.112254 7.981640 10.854771 2.191640 3.370174 7.403139 1.863105 5.687009 0.137494 143 N 4.918499 11.033128 3.750233 -0.295756 39.419277 0.55052837E+03 0.13498712E+05 9.670789 7.575919 -0.048372 1.995382 0.998176 28.952689 80.416640 0.638956 0.390951 -1.099639 0.090424 0.052892 0.030578 0.109129 -0.010886 -0.013207 -0.025416 -0.004056 0.190482 -0.049249 -0.021717 0.070966 11.212949 15.507431 4.441792 2.722090 7.461106 0.478193 10.670310 -0.005180 144 N 6.851497 12.144043 3.593868 -0.249353 26.377976 0.35685142E+03 0.79035273E+04 7.447026 6.125912 0.137764 2.095601 0.999067 26.055802 70.295083 0.701273 0.394353 -1.089972 -0.057881 -0.045276 0.054136 0.091273 0.075199 0.039665 -0.083235 0.065423 0.302063 -0.163979 0.030386 0.133593 8.025291 10.124107 2.636467 1.060974 5.612395 -0.171221 8.339372 0.182199 145 N 6.684587 11.651299 4.840882 0.177162 23.834158 0.27736031E+03 0.56824370E+04 6.848740 5.266255 0.196680 2.194169 0.999397 20.660738 51.058736 0.797306 0.374965 -1.120396 0.033140 0.023350 -0.054244 0.067719 0.068205 0.039707 -0.062261 0.118174 0.267108 -0.156578 0.044313 0.112265 7.981615 10.854728 1.784608 3.602271 4.498990 0.144937 8.591127 0.137474 146 N 9.436609 9.569912 1.184443 -0.295752 39.419358 0.55052932E+03 0.13498741E+05 9.670795 7.575920 -0.048368 1.995382 0.998177 28.952741 80.416790 0.638957 0.390950 -1.099639 -0.090424 0.000617 -0.061092 0.109129 -0.005823 -0.016093 0.028613 -0.095376 -0.083487 -0.049248 -0.021718 0.070966 11.212961 15.507454 0.081090 5.208922 9.419141 1.636614 8.712289 -0.005183 147 N 7.503611 10.270150 0.307945 -0.249356 26.378099 0.35685335E+03 0.79035816E+04 7.447047 6.125926 0.137765 2.095599 0.999067 26.055901 70.295429 0.701273 0.394353 -1.089972 0.057884 -0.069646 0.011404 0.091275 -0.004153 0.084921 0.040450 -0.143638 -0.325121 -0.163985 0.030387 0.133598 8.025315 10.124136 -0.429315 2.809336 7.782445 1.112623 6.169365 0.182222 148 N 7.670521 8.946001 0.097067 0.177159 23.834341 0.27736238E+03 0.56824928E+04 6.848783 5.266281 0.196665 2.194163 0.999397 20.660832 51.059105 0.797302 0.374966 -1.120394 -0.033139 0.058576 0.007524 0.067720 -0.000556 0.078921 0.054446 -0.079092 -0.324695 -0.156582 0.044315 0.112267 7.981672 10.854812 2.191652 3.370191 7.403175 1.863115 5.687029 0.137493 149 O 5.693414 -2.185689 7.144302 -0.564367 37.155993 0.59081797E+03 0.14503652E+05 8.789666 7.529027 0.390599 2.184469 0.993556 27.566296 72.595770 0.693469 0.359795 -1.141364 0.001314 0.007952 0.006706 0.010485 0.009139 0.007163 0.040350 -0.011927 -0.212586 -0.084004 0.025506 0.058498 9.734073 6.364173 -0.039249 -0.413518 14.266022 2.009191 8.572023 0.002945 150 O 5.553115 -1.032518 8.997638 -0.575052 34.075500 0.56714518E+03 0.13813287E+05 8.291033 7.352697 0.423427 2.182003 0.995968 27.989624 73.985725 0.703514 0.357462 -1.140542 0.013571 0.007928 -0.025973 0.030359 0.005993 0.000158 -0.025497 0.050553 0.165608 -0.059199 -0.001737 0.060937 8.920706 5.428654 0.232506 -0.381288 8.282020 -1.262190 13.051445 0.000536 151 O 6.046974 3.772281 4.900306 -0.233934 34.013434 0.40390529E+03 0.90453304E+04 8.538858 6.257374 0.066649 2.145455 0.995460 23.276355 59.173835 0.752359 0.363526 -1.134722 0.026736 -0.101785 -0.072506 0.127797 0.022706 -0.049864 -0.083980 -0.094469 0.228893 -0.099542 -0.046252 0.145794 10.742391 6.174609 1.308439 -2.798026 10.387233 -5.786111 15.665331 0.000660 152 O 5.477367 -3.249868 11.213811 -0.579936 41.076405 0.57257251E+03 0.14016096E+05 9.547285 7.453873 0.237284 2.123585 0.995902 28.146254 75.241351 0.687614 0.363885 -1.132448 0.037272 0.006270 0.010129 0.039129 -0.019076 0.055383 0.016506 -0.049447 0.042183 -0.075508 0.024080 0.051428 11.347784 9.331870 0.841333 3.987518 5.915670 1.449045 18.795814 0.004203 153 O 7.475982 -2.587100 11.943009 -0.559039 39.358069 0.55269325E+03 0.13395084E+05 9.201296 7.288941 0.311965 2.151958 0.997376 27.644863 73.257788 0.701082 0.360476 -1.136420 -0.023973 -0.006454 0.001481 0.024871 0.007901 -0.025162 0.003006 -0.011448 -0.190270 -0.070243 0.027794 0.042449 10.681218 15.421028 2.951091 -4.779808 6.428867 -1.297730 10.193760 0.003402 154 O 8.661694 -0.082047 10.833097 -0.564368 37.156013 0.59081835E+03 0.14503664E+05 8.789670 7.529030 0.390597 2.184469 0.993556 27.566301 72.595795 0.693469 0.359795 -1.141364 -0.001315 -0.001723 -0.010259 0.010485 0.001511 0.011513 -0.029768 0.106590 0.142966 -0.084004 0.025506 0.058498 9.734077 6.364176 -0.335914 -0.244339 8.287317 -1.527957 14.550737 0.002942 155 O 8.801993 -1.089955 8.896920 -0.575052 34.075503 0.56714520E+03 0.13813287E+05 8.291033 7.352697 0.423427 2.182003 0.995968 27.989626 73.985734 0.703514 0.357462 -1.140542 -0.013571 0.026391 0.006401 0.030359 -0.002916 0.005239 0.035089 -0.051853 -0.141610 -0.059200 -0.001737 0.060937 8.920706 5.428654 -0.446548 0.005961 12.921142 1.482430 8.412321 0.000536 156 O 8.308134 4.882976 6.847939 -0.233935 34.013443 0.40390562E+03 0.90453396E+04 8.538860 6.257377 0.066649 2.145455 0.995460 23.276359 59.173852 0.752359 0.363526 -1.134721 -0.026736 0.010576 0.124521 0.127797 -0.054477 -0.005848 -0.010978 -0.217861 -0.141284 -0.099542 -0.046252 0.145794 10.742393 6.174612 -3.074379 -0.298599 19.368218 -0.472735 6.684348 0.000660 157 O 8.877741 -4.126362 9.676855 -0.579937 41.076434 0.57257286E+03 0.14016107E+05 9.547290 7.453875 0.237284 2.123585 0.995902 28.146259 75.241372 0.687614 0.363885 -1.132448 -0.037272 -0.005526 -0.010554 0.039129 0.057378 0.011783 0.006356 -0.032289 0.093653 -0.075508 0.024080 0.051428 11.347792 9.331875 3.003493 2.754491 14.186350 6.342181 10.525153 0.004203 158 O 6.879126 -4.416479 8.735142 -0.559039 39.358101 0.55269349E+03 0.13395091E+05 9.201300 7.288942 0.311964 2.151957 0.997376 27.644874 73.257823 0.701082 0.360476 -1.136420 0.023973 -0.004561 0.004801 0.024871 -0.025679 -0.006012 -0.042752 0.065896 0.041761 -0.070243 0.027794 0.042448 10.681225 15.421040 -5.616434 0.106066 10.355062 1.025100 6.267573 0.003402 159 O 2.968194 9.365355 5.445442 -0.564367 37.155904 0.59081669E+03 0.14503614E+05 8.789653 7.529021 0.390592 2.184469 0.993555 27.566257 72.595662 0.693469 0.359795 -1.141364 -0.001316 -0.007951 -0.006704 0.010483 0.009140 0.007164 0.040351 -0.011929 -0.212578 -0.084002 0.025503 0.058499 9.734050 6.364181 -0.039230 -0.413517 14.265985 2.009184 8.571986 0.002943 160 O 3.108493 8.212184 3.592106 -0.575053 34.075586 0.56714777E+03 0.13813367E+05 8.291049 7.352717 0.423418 2.182000 0.995968 27.989658 73.985896 0.703513 0.357463 -1.140542 -0.013572 -0.007929 0.025973 0.030359 0.005995 0.000156 -0.025496 0.050552 0.165607 -0.059199 -0.001738 0.060937 8.920714 5.428674 0.232517 -0.381288 8.282027 -1.262180 13.051441 0.000538 161 O 2.614634 3.407385 7.689438 -0.233937 34.013115 0.40390258E+03 0.90452548E+04 8.538812 6.257356 0.066620 2.145450 0.995459 23.276260 59.173553 0.752360 0.363527 -1.134721 -0.026734 0.101782 0.072504 0.127793 0.022701 -0.049866 -0.083982 -0.094480 0.228894 -0.099548 -0.046248 0.145796 10.742308 6.174580 1.308426 -2.797990 10.387177 -5.786064 15.665167 0.000660 162 O 3.184241 10.429534 1.375933 -0.579946 41.075324 0.57255734E+03 0.14015619E+05 9.547091 7.453746 0.237351 2.123612 0.995902 28.145929 75.239966 0.687624 0.363883 -1.132451 -0.037265 -0.006267 -0.010120 0.039120 -0.019083 0.055390 0.016511 -0.049473 0.042183 -0.075527 0.024096 0.051431 11.347519 9.331739 0.841325 3.987484 5.915566 1.449014 18.795252 0.004209 163 O 1.185626 9.766766 0.646735 -0.559049 39.357279 0.55268222E+03 0.13394741E+05 9.201156 7.288848 0.312030 2.151983 0.997376 27.644601 73.256716 0.701090 0.360474 -1.136423 0.023962 0.006450 -0.001479 0.024859 0.007892 -0.025171 0.003004 -0.011460 -0.190319 -0.070262 0.027810 0.042452 10.681036 15.420818 2.951048 -4.779659 6.428777 -1.297699 10.193514 0.003402 164 O -0.000086 7.261713 1.756647 -0.564367 37.155939 0.59081736E+03 0.14503634E+05 8.789659 7.529025 0.390590 2.184468 0.993555 27.566268 72.595709 0.693469 0.359795 -1.141364 0.001316 0.001722 0.010257 0.010484 0.001512 0.011514 -0.029766 0.106587 0.142969 -0.084002 0.025503 0.058499 9.734058 6.364186 -0.335923 -0.244322 8.287289 -1.527961 14.550699 0.002942 165 O -0.140385 8.269621 3.692824 -0.575053 34.075612 0.56714827E+03 0.13813383E+05 8.291054 7.352721 0.423415 2.181999 0.995968 27.989668 73.985943 0.703513 0.357463 -1.140542 0.013572 -0.026391 -0.006400 0.030359 -0.002918 0.005239 0.035089 -0.051853 -0.141607 -0.059199 -0.001738 0.060937 8.920719 5.428677 -0.446553 0.005971 12.921141 1.482431 8.412341 0.000536 166 O 0.353474 2.296690 5.741805 -0.233937 34.013120 0.40390287E+03 0.90452629E+04 8.538813 6.257359 0.066620 2.145449 0.995459 23.276263 59.173565 0.752360 0.363527 -1.134721 0.026734 -0.010575 -0.124518 0.127793 -0.054476 -0.005854 -0.010982 -0.217870 -0.141277 -0.099548 -0.046248 0.145796 10.742308 6.174582 -3.074341 -0.298593 19.368038 -0.472760 6.684304 0.000660 167 O -0.216133 11.306028 2.912889 -0.579946 41.075348 0.57255758E+03 0.14015626E+05 9.547095 7.453748 0.237352 2.123612 0.995902 28.145931 75.239976 0.687624 0.363883 -1.132451 0.037264 0.005519 0.010547 0.039119 0.057389 0.011780 0.006352 -0.032302 0.093695 -0.075527 0.024095 0.051431 11.347526 9.331744 3.003469 2.754466 14.185931 6.341965 10.524903 0.004206 168 O 1.782482 11.596145 3.854602 -0.559050 39.357297 0.55268229E+03 0.13394743E+05 9.201158 7.288848 0.312030 2.151983 0.997376 27.644608 73.256737 0.701090 0.360474 -1.136423 -0.023962 0.004557 -0.004798 0.024859 -0.025683 -0.006024 -0.042767 0.065904 0.041774 -0.070262 0.027810 0.042452 10.681040 15.420824 -5.616282 0.106105 10.354826 1.025047 6.267469 0.003403 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.363262 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= 41328 The rms potential error without charges in kcal/mol is= 6.14890 The rms potential error with partial charges in kcal/mol is= 1.60509 The RRMSE value at monopole order= 0.26104 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.62236 The RRMSE value at monopole order with cloud penetration is= 0.26385 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.69890 The RRMSE value at dipole order= 0.11366 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.70418 The RRMSE value at dipole order with cloud penetration= 0.11452 ****************************************************** 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.