202 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 18.941600 0.000000 0.000000 }, { -3.565537 18.602988 0.000000 }, { -7.688143 -9.301629 15.916433 }] Mn -5.626840 4.650679 7.958217 0.877613 Mn 5.626729 -4.650815 7.958217 0.877608 Cd 9.724684 1.612507 0.000000 1.115412 Cd 5.651379 16.990481 0.000000 1.126231 Cd 15.622941 8.748613 0.000000 1.115411 Cd -0.246878 9.854375 0.000000 1.126230 Cd -3.844072 -4.650815 7.958217 1.109206 Cd 3.843960 4.650679 7.958217 1.105644 Cd 10.194295 12.333739 4.902580 0.921233 Cd 5.181699 6.269165 4.902580 0.920822 Cd -2.506375 -3.032380 11.013853 0.921229 Cd 2.506221 3.032194 11.013853 0.920819 H 15.069345 1.534710 4.265604 0.139303 H 10.843950 0.405487 6.891815 0.157977 H 11.874059 1.326363 3.571648 0.123806 H 8.651647 15.935291 3.304251 0.123415 H 13.823247 -0.719990 6.430239 0.138740 H 3.872195 -1.534783 4.265604 0.139332 H 8.097554 -0.405604 6.891815 0.157210 H 7.067491 -1.326423 3.571648 0.128467 H 6.724370 2.667640 3.304251 0.121473 H 5.118263 0.719881 6.430239 0.136216 H 9.017275 -5.787488 11.650829 0.139303 H 9.330930 -1.425065 9.024618 0.157978 H 8.620422 -2.610104 12.344785 0.123804 H -6.333930 -2.195260 12.612182 0.123415 H 10.997105 -4.139245 9.486194 0.138738 H 9.924162 5.787291 11.650829 0.139333 H 9.610544 1.424912 9.024618 0.157209 H 10.321005 2.609895 12.344785 0.128468 H 6.333753 2.195046 12.612182 0.121474 H 7.944362 4.139084 9.486194 0.136217 H -7.381425 7.766649 11.650829 0.139527 H -3.156030 8.895872 9.024618 0.157372 H -4.186139 7.974996 12.344785 0.128610 H -0.963727 -6.633932 12.612182 0.121648 H -6.135327 10.021349 9.486194 0.135731 H 3.815725 10.836142 11.650829 0.139106 H -0.409634 9.706963 9.024618 0.157801 H 0.620429 10.627782 12.344785 0.123644 H 0.963550 6.633719 12.612182 0.123241 H 2.569657 8.581478 9.486194 0.139218 H -1.329355 15.088847 4.265604 0.139527 H -1.643010 10.726424 6.891815 0.157373 H -0.932502 11.911463 3.571648 0.128608 H 14.021850 11.496619 3.304251 0.121647 H -3.309185 13.440604 6.430239 0.135730 H -2.236242 3.514068 4.265604 0.139106 H -1.922624 7.876447 6.891815 0.157800 H -2.633085 6.691464 3.571648 0.123645 H 1.354167 7.106313 3.304251 0.123240 H -0.256442 5.162275 6.430239 0.139219 C 15.007924 2.289987 4.803579 -0.179872 C 13.899631 2.557861 5.854064 0.173537 C 12.946312 1.720724 6.162843 -0.083287 C 12.104271 2.141142 7.261077 0.196381 C 11.028881 1.170065 7.388408 -0.183604 C 12.890769 0.498517 5.112358 0.115817 C 12.180333 0.518990 3.918626 -0.208412 C 11.926703 -0.667875 3.240586 -0.002195 C 12.385045 -1.873353 3.756278 -0.112953 C 13.095480 -1.893826 4.953194 -0.006791 C 13.349111 -0.706961 5.628051 -0.164540 C 11.134973 -0.223253 1.995921 0.668784 C 13.626113 -3.199761 5.558018 0.629224 C 3.933609 -2.290069 4.803579 -0.180439 C 5.041887 -2.557961 5.854064 0.184165 C 5.995202 -1.720829 6.162843 -0.082795 C 6.837227 -2.141266 7.261077 0.193568 C 7.912616 -1.170191 7.388408 -0.183121 C 6.050760 -0.498603 5.112358 0.116889 C 6.761212 -0.519057 3.918626 -0.202405 C 7.014852 0.667820 3.240586 -0.002933 C 6.556502 1.873289 3.756278 -0.116162 C 5.846050 1.893742 4.953194 -0.008387 C 5.592410 0.706866 5.628051 -0.167360 C 7.806599 0.223219 1.995921 0.666120 C 5.315410 3.199667 5.558018 0.627184 C 8.263938 -5.869337 11.112854 -0.179871 C 7.792229 -4.831281 10.062369 0.173537 C 8.434950 -3.737423 9.753590 -0.083286 C 7.863543 -2.989574 8.655356 0.196381 C 8.614831 -1.750614 8.528025 -0.183603 C 9.624853 -3.452806 10.804075 0.115816 C 9.471014 -2.758925 11.997807 -0.208412 C 10.588919 -2.286415 12.675847 -0.002196 C 11.859125 -2.509646 12.160155 -0.112953 C 12.012964 -3.203528 10.963239 -0.006791 C 10.895059 -3.676038 10.288382 -0.164540 C 10.003212 -1.592534 13.920512 0.668783 C 13.395438 -3.478847 10.358415 0.629224 C 10.677506 5.869148 11.112854 -0.180440 C 11.149230 4.831111 10.062369 0.184165 C 10.506513 3.737258 9.753590 -0.082796 C 11.077936 2.989427 8.655356 0.193568 C 10.326650 1.750469 8.528025 -0.183122 C 9.316596 3.452623 10.804075 0.116890 C 9.470417 2.758721 11.997807 -0.202404 C 8.352503 2.286200 12.675847 -0.002933 C 7.082305 2.509440 12.160155 -0.116162 C 6.928483 3.203342 10.963239 -0.008387 C 8.046397 3.675863 10.288382 -0.167360 C 8.938193 1.592298 13.920512 0.666121 C 5.546017 3.478671 10.358415 0.627184 C -7.320004 7.011372 11.112854 -0.180027 C -6.211711 6.743498 10.062369 0.184862 C -5.258392 7.580635 9.753590 -0.084306 C -4.416351 7.160217 8.655356 0.195350 C -3.340961 8.131294 8.528025 -0.183429 C -5.202849 8.802842 10.804075 0.117253 C -4.492413 8.782369 11.997807 -0.202074 C -4.238783 9.969234 12.675847 -0.003234 C -4.697125 11.174712 12.160155 -0.116533 C -5.407560 11.195185 10.963239 -0.007729 C -5.661191 10.008320 10.288382 -0.167928 C -3.447053 9.524612 13.920512 0.669305 C -5.938193 12.501120 10.358415 0.628806 C 3.754311 11.591428 11.112854 -0.180291 C 2.646033 11.859320 10.062369 0.172849 C 1.692718 11.022188 9.753590 -0.081793 C 0.850693 11.442625 8.655356 0.194626 C -0.224696 10.471550 8.528025 -0.183295 C 1.637160 9.799962 10.804075 0.115474 C 0.926708 9.820416 11.997807 -0.208738 C 0.673068 8.633539 12.675847 -0.001892 C 1.131418 7.428070 12.160155 -0.112579 C 1.841870 7.407617 10.963239 -0.007461 C 2.095510 8.594493 10.288382 -0.163954 C -0.118679 9.078140 13.920512 0.665602 C 2.372510 6.101692 10.358415 0.627606 C -0.576018 15.170696 4.803579 -0.180026 C -0.104309 14.132640 5.854064 0.184862 C -0.747030 13.038782 6.162843 -0.084305 C -0.175623 12.290933 7.261077 0.195350 C -0.926911 11.051973 7.388408 -0.183428 C -1.936933 12.754165 5.112358 0.117252 C -1.783094 12.060284 3.918626 -0.202074 C -2.900999 11.587774 3.240586 -0.003234 C -4.171205 11.811005 3.756278 -0.116532 C -4.325044 12.504887 4.953194 -0.007729 C -3.207139 12.977397 5.628051 -0.167928 C -2.315292 10.893893 1.995921 0.669304 C -5.707518 12.780206 5.558018 0.628806 C -2.989586 3.432211 4.803579 -0.180292 C -3.461310 4.470248 5.854064 0.172849 C -2.818593 5.564101 6.162843 -0.081794 C -3.390016 6.311932 7.261077 0.194626 C -2.638730 7.550890 7.388408 -0.183296 C -1.628676 5.848736 5.112358 0.115475 C -1.782497 6.542638 3.918626 -0.208738 C -0.664583 7.015159 3.240586 -0.001892 C 0.605615 6.791919 3.756278 -0.112579 C 0.759437 6.098017 4.953194 -0.007461 C -0.358477 5.625496 5.628051 -0.163954 C -1.250273 7.709061 1.995921 0.665602 C 2.141903 5.822688 5.558018 0.627607 N -4.571245 3.778211 6.557570 -0.355657 N 4.571154 -3.778322 6.557570 -0.362144 N 3.116766 13.079681 9.358863 -0.355656 N 12.259165 5.523148 9.358863 -0.362146 N 12.289177 3.409860 7.958217 -0.334595 N 6.652312 -3.409995 7.958217 -0.334594 N -4.601257 5.891499 7.958217 -0.334618 N 1.035608 12.711354 7.958217 -0.334617 Cl 10.026678 12.130945 7.499823 -0.508035 Cl 5.349280 6.471916 7.499823 -0.507279 Cl -2.338758 -2.829586 8.416610 -0.508035 Cl 2.338640 2.829443 8.416610 -0.507280 Cl 3.395877 12.849031 6.220142 -0.486307 Cl -4.292179 3.547508 9.696291 -0.486310 O 10.762136 0.783173 1.547077 -0.579025 O 7.382145 17.291465 1.480228 -0.608723 O 9.796872 14.387509 4.905445 -0.590469 O 14.265774 -3.246278 6.627603 -0.543854 O 8.179443 -0.783199 1.547077 -0.572506 O 7.993898 1.311498 1.480228 -0.610652 O 5.579122 4.215395 4.905445 -0.594085 O 4.675733 3.246165 6.627603 -0.543092 O 8.944595 -1.415809 14.369356 -0.579025 O -7.904828 -1.203736 14.436205 -0.608723 O -4.598241 -3.028660 11.010988 -0.590469 O 13.561532 -4.098317 9.288830 -0.543854 O 9.996803 1.415566 14.369356 -0.572506 O 7.904626 1.203491 14.436205 -0.610652 O 4.598087 3.028473 11.010988 -0.594084 O 5.379938 4.098159 9.288830 -0.543092 O -3.074216 8.518186 14.369356 -0.575292 O 0.305775 -7.990106 14.436205 -0.611223 O -2.108952 -5.086150 11.010988 -0.594927 O -6.577854 12.547637 9.288830 -0.544250 O -0.491523 10.084558 14.369356 -0.576233 O -0.305978 7.989861 14.436205 -0.608153 O 2.108798 5.085964 11.010988 -0.589625 O 3.012187 6.055194 9.288830 -0.542700 O -1.256675 10.717168 1.547077 -0.575292 O 15.592748 10.505095 1.480228 -0.611223 O 12.286161 12.330019 4.905445 -0.594928 O -5.873612 13.399676 6.627603 -0.544250 O -2.308883 7.885793 1.547077 -0.576233 O -0.216706 8.097868 1.480228 -0.608153 O 3.089833 6.272886 4.905445 -0.589625 O 2.307982 5.203200 6.627603 -0.542699 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 Mn -5.626840 4.650679 7.958217 0.877613 188.142938 0.24937488E+04 0.86004481E+05 23.738759 14.794953 0.371837 1.886755 0.999359 58.093967 169.844494 0.539550 0.329159 -1.190671 0.022377 -0.018483 0.031275 0.042667 0.027962 0.003211 -0.002243 -0.010289 -0.141432 -0.047502 -0.004502 0.052004 34.983835 37.524374 21.180871 -6.728169 45.644059 5.560984 21.783073 3.144493 2 Mn 5.626729 -4.650815 7.958217 0.877608 188.143058 0.24937511E+04 0.86004609E+05 23.738816 14.794995 0.371828 1.886753 0.999359 58.093894 169.844524 0.539547 0.329161 -1.190669 0.022359 -0.018493 -0.031267 0.042657 0.027875 -0.002818 0.002739 -0.011115 -0.141417 -0.047500 -0.004495 0.051994 34.983909 37.524855 21.180980 6.728090 45.643737 -5.561128 21.783134 3.144435 3 Cd 9.724684 1.612507 0.000000 1.115412 120.709950 0.24537411E+04 0.81129454E+05 18.401022 15.147794 0.924393 2.056101 0.997844 70.337668 177.765735 0.528269 0.350672 -1.217532 0.067455 0.131072 0.000415 0.147411 0.021313 0.000506 -0.000217 -0.128187 -0.105970 -0.049902 -0.035304 0.085206 23.432415 19.964787 -0.884859 0.003303 12.754361 -0.001139 37.578097 0.000081 4 Cd 5.651379 16.990481 0.000000 1.126231 117.811934 0.23876735E+04 0.78371678E+05 18.075791 14.913376 0.958299 2.070147 0.997811 69.800279 175.498760 0.534212 0.349308 -1.219286 -0.069200 -0.140355 -0.000413 0.156488 0.022530 0.000504 -0.000226 -0.135588 -0.104233 -0.054082 -0.034730 0.088812 23.001487 19.563114 -0.820845 0.002987 12.541829 -0.001004 36.899517 0.000099 5 Cd 15.622941 8.748613 0.000000 1.115411 120.710075 0.24537443E+04 0.81129592E+05 18.401038 15.147807 0.924392 2.056101 0.997844 70.337683 177.765820 0.528268 0.350672 -1.217532 -0.116031 -0.090922 -0.000415 0.147412 0.043501 -0.000308 0.000457 0.103342 -0.105970 -0.049902 -0.035304 0.085206 23.432435 13.337039 -2.155169 -0.001739 19.382143 0.003034 37.578123 0.000081 6 Cd -0.246878 9.854375 0.000000 1.126230 117.812014 0.23876757E+04 0.78371768E+05 18.075801 14.913385 0.958298 2.070147 0.997811 69.800288 175.498813 0.534212 0.349308 -1.219286 0.124820 0.094384 0.000414 0.156488 0.046000 -0.000317 0.000452 0.109319 -0.104233 -0.054082 -0.034730 0.088812 23.001499 13.094133 -2.060724 -0.001555 19.010835 0.002753 36.899530 0.000100 7 Cd -3.844072 -4.650815 7.958217 1.109206 147.576221 0.28167501E+04 0.97192159E+05 23.056840 18.069847 0.466970 1.904673 0.997727 73.754604 195.578971 0.408349 0.434702 -1.144470 -0.000689 0.000570 0.000000 0.000894 -0.002575 -0.061186 -0.074028 0.000988 -0.270067 -0.140466 0.047633 0.092833 29.504513 30.872254 -10.005858 -2.660301 27.036700 -3.218609 30.604586 -0.004097 8 Cd 3.843960 4.650679 7.958217 1.105644 147.958069 0.28267861E+04 0.97628280E+05 23.095485 18.102723 0.469691 1.904677 0.997666 73.866801 195.986730 0.407941 0.434737 -1.144412 -0.000689 0.000570 0.000000 0.000894 -0.003390 0.060961 0.073754 0.001299 -0.269322 -0.140186 0.048338 0.091848 29.548437 30.916704 -10.014457 2.660665 27.077868 3.219042 30.650738 -0.004098 9 Cd 10.194295 12.333739 4.902580 0.921233 169.811956 0.46472158E+04 0.18240064E+06 24.415827 22.202550 0.193093 1.775914 0.998824 82.807297 237.011233 0.392309 0.397781 -1.165875 0.065864 0.097246 -0.084101 0.144457 -0.090233 -0.000404 -0.002369 0.076231 0.169505 -0.126230 0.056457 0.069773 26.235892 30.210955 -3.694093 0.983117 28.132563 1.234668 20.364159 0.079728 10 Cd 5.181699 6.269165 4.902580 0.920822 169.850051 0.46486291E+04 0.18247095E+06 24.420394 22.206775 0.192422 1.775858 0.998848 82.811269 237.036351 0.392247 0.397812 -1.165846 -0.082778 -0.082581 -0.084688 0.144373 -0.097787 0.002777 0.001414 -0.004260 0.170693 -0.126307 0.056876 0.069431 26.240522 29.575875 -3.817187 -1.028122 28.776402 -1.198729 20.369289 0.079715 11 Cd -2.506375 -3.032380 11.013853 0.921229 169.812432 0.46472332E+04 0.18240151E+06 24.415885 22.202603 0.193088 1.775913 0.998824 82.807358 237.011592 0.392308 0.397782 -1.165874 -0.083111 -0.082994 0.084097 0.144457 -0.097931 -0.002254 -0.000844 -0.004106 0.169500 -0.126229 0.056455 0.069774 26.235953 29.572152 -3.816549 1.027539 28.771500 1.197959 20.364207 0.079752 12 Cd 2.506221 3.032194 11.013853 0.920819 169.849796 0.46486203E+04 0.18247052E+06 24.420370 22.206754 0.192420 1.775858 0.998848 82.811204 237.036093 0.392247 0.397812 -1.165846 0.065522 0.096843 0.084686 0.144373 -0.090068 0.000864 0.002995 0.076276 0.170692 -0.126306 0.056876 0.069431 26.240496 30.216092 -3.694470 -0.983768 28.136128 -1.235389 20.369268 0.079735 13 H 15.069345 1.534710 4.265604 0.139303 1.157941 0.84194504E+01 0.82695068E+02 1.750301 1.646430 -1.003924 2.416933 0.998668 3.236866 8.706945 0.516507 1.207352 -0.728224 0.011659 -0.036020 -0.026356 0.046130 -0.003074 -0.011781 0.014811 -0.004538 0.000602 -0.017267 -0.003580 0.020847 1.801140 1.535179 0.109611 -0.051027 2.162420 0.456998 1.705821 0.000282 14 H 10.843950 0.405487 6.891815 0.157977 0.956967 0.65218049E+01 0.61262221E+02 1.651174 1.530642 -1.006358 2.434033 0.998747 3.282071 9.194009 0.484028 1.347133 -0.695045 -0.015143 -0.034093 -0.018421 0.041605 0.010786 -0.001377 0.008016 -0.004979 -0.009556 -0.013487 -0.000994 0.014481 1.749335 1.539665 0.284547 0.013000 2.090119 0.430123 1.618220 0.000867 15 H 11.874059 1.326363 3.571648 0.123806 1.248507 0.97908048E+01 0.10044615E+03 1.876469 1.801725 -1.267990 2.282605 0.996033 3.537384 9.912074 0.480177 1.243340 -0.718688 -0.010067 0.033394 -0.011237 0.036644 -0.004560 0.000930 0.001054 -0.020342 -0.019968 -0.008517 -0.005991 0.014508 1.892582 1.671077 -0.150104 0.295984 2.082972 -0.171285 1.923696 0.000012 16 H 8.651647 15.935291 3.304251 0.123415 1.253915 0.95329786E+01 0.96911294E+02 1.861619 1.762168 -1.209954 2.308870 0.996302 3.484896 9.642440 0.493246 1.221510 -0.723661 -0.007903 -0.031662 -0.021570 0.039118 0.004821 0.002524 0.010427 -0.010403 0.004370 -0.008645 -0.006210 0.014855 1.886119 1.560714 0.018408 0.194438 2.239746 0.280752 1.857895 0.000077 17 H 13.823247 -0.719990 6.430239 0.138740 1.074149 0.81318291E+01 0.80449638E+02 1.765588 1.696303 -1.116521 2.369808 0.997425 3.437422 9.775249 0.466574 1.326935 -0.699998 0.023347 -0.000248 0.033692 0.040991 0.003371 0.009345 0.004535 0.003731 0.024722 -0.008211 -0.006989 0.015201 1.781499 1.629897 -0.094132 0.350450 1.729846 -0.056605 1.984752 -0.000052 18 H 3.872195 -1.534783 4.265604 0.139332 1.154442 0.83835208E+01 0.82230552E+02 1.744568 1.641172 -1.004471 2.416499 0.998674 3.231235 8.677757 0.518306 1.204795 -0.728819 -0.011195 0.035459 -0.026954 0.045926 -0.003340 0.011789 -0.014697 -0.005055 -0.000025 -0.017138 -0.003770 0.020908 1.795197 1.530682 0.104325 0.053223 2.159599 -0.453470 1.695308 0.000303 19 H 8.097554 -0.405604 6.891815 0.157210 0.960174 0.65622006E+01 0.61791878E+02 1.660877 1.540054 -1.014777 2.430134 0.998670 3.298750 9.278920 0.479922 1.355357 -0.693370 0.015760 0.033436 -0.018871 0.041503 0.010405 0.001882 -0.007584 -0.005130 -0.009542 -0.013260 -0.000555 0.013815 1.758771 1.547000 0.283482 -0.007318 2.107881 -0.428425 1.621433 0.000871 20 H 7.067491 -1.326423 3.571648 0.128467 1.189207 0.92571704E+01 0.94131019E+02 1.855765 1.783009 -1.175370 2.331369 0.996776 3.515366 9.972163 0.467726 1.287834 -0.708759 0.010396 -0.034619 -0.010967 0.037773 -0.003867 -0.000964 -0.000711 -0.019166 -0.018427 -0.007924 -0.005494 0.013418 1.871428 1.650302 -0.149003 -0.285821 2.069944 0.166517 1.894039 -0.000022 21 H 6.724370 2.667640 3.304251 0.121473 1.276181 0.97475397E+01 0.99673283E+02 1.884830 1.782687 -1.224280 2.299873 0.996094 3.521788 9.781958 0.489932 1.222606 -0.723297 0.007020 0.031234 -0.022152 0.038930 0.004342 -0.002293 -0.010298 -0.010352 0.004908 -0.008367 -0.006134 0.014501 1.910022 1.576638 0.014975 -0.198227 2.272650 -0.285103 1.880779 0.000089 22 H 5.118263 0.719881 6.430239 0.136216 1.112287 0.84859380E+01 0.84738345E+02 1.795661 1.723510 -1.147789 2.351955 0.997026 3.482856 9.907093 0.467269 1.312680 -0.702835 -0.023240 0.000598 0.032919 0.040300 0.003484 -0.009175 -0.004321 0.003955 0.024621 -0.008301 -0.006700 0.015001 1.812551 1.657226 -0.101898 -0.358017 1.764812 0.064530 2.015616 -0.000032 23 H 9.017275 -5.787488 11.650829 0.139303 1.157944 0.84194726E+01 0.82695326E+02 1.750302 1.646430 -1.003926 2.416931 0.998668 3.236873 8.706961 0.516508 1.207349 -0.728224 0.037570 -0.004670 0.026356 0.046130 -0.002017 0.016764 -0.008782 0.006490 0.000602 -0.017267 -0.003580 0.020847 1.801140 2.099667 0.217804 0.458433 1.597933 0.035909 1.705821 0.000281 24 H 9.330930 -1.425065 9.024618 0.157978 0.956969 0.65218254E+01 0.61262451E+02 1.651175 1.530643 -1.006357 2.434033 0.998747 3.282075 9.194018 0.484029 1.347131 -0.695045 0.030633 0.021289 0.018421 0.041604 0.010942 0.008132 0.000157 -0.003350 -0.009556 -0.013487 -0.000994 0.014481 1.749336 1.965405 0.366146 0.419986 1.664382 0.093733 1.618221 0.000867 25 H 8.620422 -2.610104 12.344785 0.123804 1.248510 0.97908391E+01 0.10044659E+03 1.876474 1.801729 -1.267993 2.282603 0.996033 3.537390 9.912097 0.480176 1.243341 -0.718688 -0.034692 0.003601 0.011237 0.036644 -0.000476 0.000860 0.001112 0.022273 -0.019968 -0.008517 -0.005991 0.014508 1.892586 2.123883 -0.063319 -0.223940 1.630176 0.258452 1.923701 0.000010 26 H -6.333930 -2.195260 12.612182 0.123415 1.253910 0.95329296E+01 0.96910643E+02 1.861612 1.762161 -1.209954 2.308870 0.996302 3.484890 9.642407 0.493248 1.221507 -0.723662 0.029608 0.013721 0.021570 0.039118 0.006403 0.009765 0.004442 0.006101 0.004370 -0.008645 -0.006210 0.014855 1.886111 2.208869 0.142637 0.239131 1.591575 0.243809 1.857888 0.000077 27 H 10.997105 -4.139245 9.486194 0.138738 1.074150 0.81318433E+01 0.80449813E+02 1.765590 1.696305 -1.116524 2.369806 0.997424 3.437426 9.775263 0.466574 1.326936 -0.699998 0.004639 -0.022883 -0.033692 0.040991 0.002443 0.002695 0.010032 -0.005959 0.024722 -0.008211 -0.006989 0.015201 1.781500 1.761112 -0.068983 -0.121561 1.598635 0.333530 1.984755 -0.000053 28 H 9.924162 5.787291 11.650829 0.139333 1.154436 0.83834629E+01 0.82229833E+02 1.744561 1.641166 -1.004469 2.416500 0.998674 3.231224 8.677716 0.518307 1.204794 -0.728819 -0.036933 0.004320 0.026954 0.045926 -0.002169 -0.016653 0.008811 0.007167 -0.000025 -0.017138 -0.003770 0.020908 1.795189 2.098731 0.213200 -0.455379 1.591534 -0.033088 1.695302 0.000304 29 H 9.610544 1.424912 9.024618 0.157209 0.960172 0.65621866E+01 0.61791720E+02 1.660877 1.540053 -1.014778 2.430134 0.998670 3.298747 9.278913 0.479921 1.355359 -0.693370 -0.029872 -0.021772 0.018872 0.041503 0.010616 -0.007803 0.000420 -0.002928 -0.009542 -0.013260 -0.000555 0.013815 1.758771 1.983189 0.367085 -0.419388 1.671691 -0.087834 1.621432 0.000872 30 H 10.321005 2.609895 12.344785 0.128468 1.189205 0.92571565E+01 0.94130824E+02 1.855762 1.783006 -1.175368 2.331370 0.996776 3.515361 9.972140 0.467727 1.287832 -0.708759 0.035957 -0.003693 0.010967 0.037773 -0.000049 -0.000517 -0.001081 0.020667 -0.018427 -0.007924 -0.005494 0.013418 1.871425 2.110165 -0.060862 0.217342 1.610075 -0.249365 1.894035 -0.000020 31 H 6.333753 2.195046 12.612182 0.121474 1.276185 0.97475746E+01 0.99673762E+02 1.884837 1.782693 -1.224280 2.299873 0.996094 3.521792 9.781986 0.489930 1.222609 -0.723296 -0.029354 -0.012774 0.022152 0.038930 0.005948 -0.009683 -0.004191 0.006408 0.004908 -0.008367 -0.006134 0.014501 1.910029 2.242459 0.142588 -0.242693 1.606842 -0.248352 1.880785 0.000088 32 H 7.944362 4.139084 9.486194 0.136217 1.112285 0.84859164E+01 0.84738065E+02 1.795657 1.723507 -1.147787 2.351956 0.997026 3.482851 9.907071 0.467270 1.312679 -0.702835 -0.004962 0.022712 -0.032919 0.040300 0.002506 -0.002517 -0.009824 -0.006251 0.024621 -0.008301 -0.006700 0.015001 1.812548 1.798673 -0.074787 0.130769 1.623359 -0.339468 2.015611 -0.000031 33 H -7.381425 7.766649 11.650829 0.139527 1.152450 0.83658051E+01 0.82014492E+02 1.742521 1.639385 -1.004499 2.416709 0.998676 3.229749 8.671907 0.518606 1.204719 -0.728821 -0.011235 0.035474 0.027053 0.046005 -0.003358 -0.011757 0.014574 -0.004991 -0.000669 -0.017090 -0.003666 0.020757 1.793013 1.529025 0.104131 -0.053112 2.156699 0.452576 1.693316 0.000302 34 H -3.156030 8.895872 9.024618 0.157372 0.958889 0.65499406E+01 0.61624562E+02 1.656699 1.536554 -1.007802 2.432674 0.998728 3.293681 9.249462 0.481615 1.351729 -0.694095 0.015612 0.033314 0.018939 0.041379 0.010588 -0.001730 0.007753 -0.005310 -0.009965 -0.013393 -0.000787 0.014180 1.754045 1.543307 0.282161 0.007192 2.101437 0.426507 1.617391 0.000873 35 H -4.186139 7.974996 12.344785 0.128610 1.189811 0.92622051E+01 0.94190420E+02 1.856197 1.783365 -1.173463 2.332068 0.996824 3.513860 9.966736 0.467753 1.287648 -0.708819 0.010103 -0.034539 0.010980 0.037624 -0.004109 0.000931 0.000798 -0.019251 -0.018442 -0.008014 -0.005544 0.013558 1.871881 1.650634 -0.149119 0.285954 2.070528 -0.166659 1.894480 -0.000020 36 H -0.963727 -6.633932 12.612182 0.121648 1.275122 0.97371543E+01 0.99537449E+02 1.883602 1.781597 -1.271798 2.278533 0.995981 3.519710 9.773735 0.490155 1.222414 -0.723348 0.006888 0.031250 0.021965 0.038813 0.004258 0.002437 0.010442 -0.010203 0.005133 -0.008311 -0.006310 0.014621 1.908756 1.575723 0.014973 0.198011 2.270994 0.284822 1.879550 0.000087 37 H -6.135327 10.021349 9.486194 0.135731 1.112285 0.84862032E+01 0.84743226E+02 1.795860 1.723708 -1.149739 2.351024 0.997008 3.483629 9.910022 0.467164 1.312940 -0.702787 -0.023254 0.000810 -0.032959 0.040345 0.003338 0.009267 0.004463 0.003945 0.024894 -0.008188 -0.006960 0.015148 1.812774 1.657396 -0.101935 0.358013 1.765148 -0.064546 2.015778 -0.000031 38 H 3.815725 10.836142 11.650829 0.139106 1.160024 0.84381246E+01 0.82923915E+02 1.752498 1.648358 -1.003880 2.416725 0.998667 3.238460 8.713453 0.516159 1.207503 -0.728205 0.011619 -0.036004 0.026256 0.046051 -0.003056 0.011813 -0.014934 -0.004598 0.001249 -0.017320 -0.003682 0.021003 1.803479 1.536975 0.109835 0.051146 2.165495 -0.457932 1.707966 0.000283 39 H -0.409634 9.706963 9.024618 0.157801 0.958274 0.65342961E+01 0.61431992E+02 1.655381 1.534179 -1.013022 2.431605 0.998698 3.287150 9.223477 0.482310 1.350779 -0.694314 -0.015291 -0.034221 0.018355 0.041735 0.010607 0.001528 -0.007850 -0.004796 -0.009129 -0.013358 -0.000759 0.014117 1.754092 1.543421 0.285877 -0.013133 2.096536 -0.432041 1.622318 0.000865 40 H 0.620429 10.627782 12.344785 0.123644 1.248468 0.97909370E+01 0.10044905E+03 1.876289 1.801588 -1.221206 2.304000 0.996256 3.539475 9.918398 0.480249 1.243134 -0.718709 -0.010362 0.033485 0.011225 0.036805 -0.004321 -0.000958 -0.000969 -0.020269 -0.019980 -0.008424 -0.005950 0.014374 1.892387 1.670943 -0.150038 -0.295917 2.082716 0.171198 1.923502 0.000010 41 H 0.963550 6.633719 12.612182 0.123241 1.255947 0.95526592E+01 0.97167546E+02 1.864210 1.764453 -1.207658 2.309547 0.996318 3.487294 9.653845 0.492699 1.222158 -0.723520 -0.008032 -0.031643 0.021756 0.039232 0.004876 -0.002376 -0.010280 -0.010535 0.004205 -0.008692 -0.006030 0.014722 1.888795 1.562639 0.018434 -0.194901 2.243240 -0.281377 1.860506 0.000078 42 H 2.569657 8.581478 9.486194 0.139218 1.074690 0.81374750E+01 0.80526822E+02 1.766824 1.697384 -1.114531 2.370757 0.997444 3.438272 9.781881 0.466180 1.327705 -0.699833 0.023333 -0.000037 -0.033650 0.040948 0.003518 -0.009251 -0.004394 0.003740 0.024447 -0.008318 -0.006734 0.015052 1.782753 1.630983 -0.094232 -0.350990 1.730885 0.056679 1.986391 -0.000053 43 H -1.329355 15.088847 4.265604 0.139527 1.152456 0.83658620E+01 0.82015200E+02 1.742528 1.639391 -1.004501 2.416707 0.998675 3.229760 8.671948 0.518605 1.204719 -0.728821 -0.036954 0.004357 -0.027053 0.046005 -0.002197 0.016527 -0.008804 0.007121 -0.000669 -0.017090 -0.003666 0.020757 1.793020 2.095965 0.212793 0.454486 1.589774 0.033030 1.693323 0.000302 44 H -1.643010 10.726424 6.891815 0.157373 0.958891 0.65499579E+01 0.61624758E+02 1.656700 1.536555 -1.007801 2.432674 0.998728 3.293684 9.249469 0.481615 1.351727 -0.694095 -0.029780 -0.021604 -0.018939 0.041379 0.010819 0.007940 -0.000240 -0.002896 -0.009965 -0.013393 -0.000787 0.014180 1.754046 1.977334 0.365349 0.417529 1.667413 0.087349 1.617392 0.000873 45 H -0.932502 11.911463 3.571648 0.128608 1.189813 0.92622323E+01 0.94190793E+02 1.856203 1.783370 -1.173465 2.332067 0.996824 3.513865 9.966765 0.467751 1.287652 -0.708818 0.035823 -0.003421 -0.010980 0.037624 -0.000259 0.000609 0.001065 0.020925 -0.018442 -0.008014 -0.005544 0.013557 1.871887 2.110792 -0.060925 -0.217509 1.610381 0.249472 1.894487 -0.000022 46 H 14.021850 11.496619 3.304251 0.121647 1.275119 0.97371249E+01 0.99537037E+02 1.883596 1.781592 -1.271800 2.278532 0.995981 3.519709 9.773715 0.490157 1.222410 -0.723349 -0.029394 -0.012648 -0.021965 0.038813 0.005842 0.009797 0.004359 0.006331 0.005133 -0.008311 -0.006310 0.014621 1.908749 2.240813 0.142448 0.242456 1.605891 0.248084 1.879544 0.000089 47 H -3.309185 13.440604 6.430239 0.135730 1.112286 0.84862136E+01 0.84743373E+02 1.795863 1.723710 -1.149741 2.351023 0.997008 3.483632 9.910040 0.467163 1.312943 -0.702787 -0.005172 0.022686 0.032959 0.040345 0.002372 0.002638 0.009942 -0.006134 0.024894 -0.008188 -0.006960 0.015148 1.812777 1.799023 -0.074790 -0.130784 1.623526 0.339463 2.015782 -0.000032 48 H -2.236242 3.514068 4.265604 0.139106 1.160020 0.84380946E+01 0.82923565E+02 1.752497 1.648357 -1.003878 2.416727 0.998667 3.238452 8.713435 0.516158 1.207507 -0.728205 0.037548 -0.004634 -0.026256 0.046051 -0.001989 -0.016891 0.008791 0.006532 0.001248 -0.017320 -0.003682 0.021002 1.803478 2.102612 0.218248 -0.459374 1.599856 -0.035968 1.707966 0.000283 49 H -1.922624 7.876447 6.891815 0.157800 0.958273 0.65342836E+01 0.61431847E+02 1.655380 1.534178 -1.013024 2.431605 0.998698 3.287147 9.223467 0.482310 1.350780 -0.694314 0.030731 0.021460 -0.018355 0.041735 0.010742 -0.007997 0.000023 -0.003387 -0.009129 -0.013358 -0.000759 0.014117 1.754091 1.971234 0.367874 -0.421845 1.668721 -0.094226 1.622317 0.000866 50 H -2.633085 6.691464 3.571648 0.123645 1.248467 0.97909276E+01 0.10044893E+03 1.876288 1.801587 -1.221203 2.304002 0.996256 3.539471 9.918386 0.480249 1.243134 -0.718709 -0.034837 0.003874 -0.011225 0.036805 -0.000267 -0.000772 -0.001123 0.022027 -0.019980 -0.008424 -0.005950 0.014374 1.892386 2.123600 -0.063279 0.223840 1.630057 -0.258401 1.923500 0.000012 51 H 1.354167 7.106313 3.304251 0.123240 1.255953 0.95527189E+01 0.97168356E+02 1.864221 1.764463 -1.207657 2.309547 0.996318 3.487301 9.653891 0.492696 1.222164 -0.723519 0.029566 0.013845 -0.021756 0.039232 0.006478 -0.009649 -0.004269 0.006183 0.004205 -0.008692 -0.006030 0.014722 1.888806 2.212323 0.142954 -0.239661 1.593579 -0.244385 1.860517 0.000078 52 H -0.256442 5.162275 6.430239 0.139219 1.074689 0.81374681E+01 0.80526732E+02 1.766822 1.697383 -1.114530 2.370758 0.997444 3.438270 9.781872 0.466180 1.327705 -0.699833 0.004429 -0.022909 0.033650 0.040948 0.002577 -0.002574 -0.009912 -0.006077 0.024447 -0.008318 -0.006734 0.015052 1.782751 1.762186 -0.069085 0.121735 1.599680 -0.334046 1.986389 -0.000052 53 C 15.007924 2.289987 4.803579 -0.179872 40.985682 0.54764915E+03 0.13597011E+05 10.297699 7.789896 0.076865 1.967536 0.999779 31.694591 92.671834 0.593708 0.415520 -1.068156 0.022313 -0.010000 0.023921 0.034207 -0.009905 -0.020618 0.034249 0.007525 0.015282 -0.036414 -0.008911 0.045325 12.205561 12.238267 4.931923 -2.380078 15.198884 2.949533 9.179531 0.020028 54 C 13.899631 2.557861 5.854064 0.173537 42.263859 0.42117169E+03 0.98464657E+04 10.791367 7.012956 -0.065290 1.978688 0.999732 27.175158 78.502733 0.598288 0.437899 -1.048451 0.040347 0.051955 0.047334 0.081041 -0.009896 0.011066 0.019251 -0.001132 0.061634 -0.029483 -0.001256 0.030739 15.034818 17.440226 9.749049 -3.075691 18.352348 1.744311 9.311881 0.022090 55 C 12.946312 1.720724 6.162843 -0.083287 49.768322 0.47744689E+03 0.11416226E+05 11.683753 7.268580 0.057508 2.013561 0.999104 28.327552 80.401848 0.617310 0.414959 -1.072089 -0.013977 -0.077356 -0.006281 0.078859 -0.021348 0.056545 -0.019360 -0.024813 -0.013902 -0.064034 -0.001489 0.065523 16.535205 14.918709 4.803201 -4.529858 19.496368 6.599127 15.190538 -0.009829 56 C 12.104271 2.141142 7.261077 0.196381 44.153585 0.42133675E+03 0.98359373E+04 11.042108 6.967905 -0.039284 1.991848 0.999575 26.747292 76.817937 0.607174 0.432122 -1.053580 0.011183 0.064644 0.071964 0.097379 -0.003665 -0.003626 0.011101 0.030574 0.031828 -0.024307 0.007174 0.017133 15.241435 15.106940 2.940962 -6.364210 15.706882 5.489709 14.910483 0.062358 57 C 11.028881 1.170065 7.388408 -0.183604 39.144610 0.49904871E+03 0.12105693E+05 9.952366 7.391519 0.252684 2.039381 0.999801 30.588611 88.401722 0.615040 0.410540 -1.071392 -0.017168 -0.026059 0.004526 0.031533 -0.004248 -0.003623 -0.010908 0.017437 0.003969 -0.017378 0.007702 0.009677 12.498060 11.875271 4.375756 -2.518592 15.071675 4.154204 10.547235 0.045499 58 C 12.890769 0.498517 5.112358 0.115817 40.965150 0.44330496E+03 0.10417126E+05 10.493199 7.102988 -0.237864 1.940043 0.998607 26.498100 74.841096 0.610731 0.426787 -1.063349 0.015680 0.030597 0.007527 0.035195 0.023631 0.003094 0.026697 -0.033715 -0.040037 -0.031996 -0.014509 0.046505 14.384562 8.277126 1.281085 4.232896 19.716376 5.681333 15.160184 0.003692 59 C 12.180333 0.518990 3.918626 -0.208412 37.226678 0.46746446E+03 0.11233335E+05 9.768128 7.238220 0.102457 1.986795 0.999591 31.118085 91.560689 0.606457 0.420287 -1.057764 0.006388 -0.003162 0.001550 0.007294 -0.017468 -0.035176 -0.028655 0.022306 -0.095829 -0.064432 0.020400 0.044032 12.185104 8.709693 1.472399 6.251773 11.185993 3.685763 16.659625 -0.000171 60 C 11.926703 -0.667875 3.240586 -0.002195 41.209047 0.43051397E+03 0.99900724E+04 10.258596 6.811289 0.144166 2.047535 0.999395 26.884277 74.169887 0.653164 0.404113 -1.083648 0.019984 -0.056388 0.021923 0.063715 0.028405 0.004494 0.050774 0.000747 0.034760 -0.056437 -0.005202 0.061640 14.087848 10.645113 -2.115463 8.496966 12.355320 -1.695393 19.263111 0.000309 61 C 12.385045 -1.873353 3.756278 -0.112953 35.842297 0.43435525E+03 0.10252731E+05 9.559267 7.042617 -0.227985 1.896270 0.999092 29.895214 87.317583 0.605979 0.428208 -1.052329 0.001442 0.024514 0.002733 0.024708 0.017841 -0.023664 0.021033 0.011568 -0.018617 -0.042520 0.016056 0.026463 11.567721 8.664332 -3.078675 5.333431 12.796919 -2.829097 13.241912 -0.000179 62 C 13.095480 -1.893826 4.953194 -0.006791 40.775069 0.43106308E+03 0.10005757E+05 10.204653 6.823620 0.042275 2.017050 0.999179 26.875330 74.150167 0.651444 0.405061 -1.083040 -0.016168 0.039764 -0.017811 0.046474 0.011828 -0.003686 0.014309 -0.002857 0.003061 -0.020267 0.002855 0.017412 13.893297 8.914939 -4.652870 4.771050 20.425577 -3.189790 12.339376 0.000222 63 C 13.349111 -0.706961 5.628051 -0.164540 35.444547 0.45061279E+03 0.10728095E+05 9.497079 7.144333 0.016889 1.975578 0.999319 30.118114 88.170772 0.605670 0.424767 -1.055097 0.007454 -0.016009 -0.012519 0.021646 0.014677 -0.012489 -0.002513 0.096423 0.059354 -0.060294 0.013742 0.046552 11.610816 6.596074 -1.894802 2.038802 19.451803 0.744171 8.784571 -0.000398 64 C 11.134973 -0.223253 1.995921 0.668784 20.534212 0.20867456E+03 0.41431186E+04 7.066182 5.193953 -0.099604 2.048656 0.999294 21.059391 58.336072 0.636342 0.484795 -1.009760 -0.029180 0.022671 -0.050536 0.062605 0.013892 -0.096730 0.011375 0.099951 -0.058329 -0.090301 -0.034502 0.124803 8.882827 7.273901 -1.273630 5.027658 6.912597 -1.373800 12.461982 0.000059 65 C 13.626113 -3.199761 5.558018 0.629224 23.615294 0.23369774E+03 0.47496162E+04 7.616078 5.415366 0.092166 2.101400 0.999502 21.524837 59.358236 0.640427 0.470579 -1.022350 0.016607 -0.064084 0.017095 0.068372 0.023754 -0.072136 0.002098 0.126597 -0.032563 -0.070948 -0.042578 0.113526 9.603752 6.760412 -3.499169 3.124272 13.262061 -2.626083 8.788784 0.000488 66 C 3.933609 -2.290069 4.803579 -0.180439 40.850742 0.54636063E+03 0.13556662E+05 10.274259 7.779943 0.092705 1.973276 0.999786 31.651320 92.508508 0.594194 0.415437 -1.068239 -0.014743 0.003107 0.012107 0.019329 -0.014911 0.019841 -0.032962 0.004766 -0.002889 -0.034782 -0.010920 0.045703 12.173343 12.266486 4.807904 2.409153 15.243062 -2.935714 9.010481 0.020446 67 C 5.041887 -2.557961 5.854064 0.184165 42.467743 0.42307556E+03 0.99175392E+04 10.903551 7.077464 -0.146080 1.956865 0.999595 27.171122 78.996502 0.588507 0.443985 -1.043217 -0.022476 -0.070613 0.027787 0.079142 -0.019797 -0.003810 -0.015526 -0.019758 0.017245 -0.029042 0.002803 0.026239 15.227670 17.583578 9.731874 3.266955 18.923007 -1.636688 9.176425 0.022606 68 C 5.995202 -1.720829 6.162843 -0.082795 49.836539 0.47860716E+03 0.11457201E+05 11.714905 7.288730 0.045031 2.010372 0.999070 28.367937 80.707541 0.614683 0.416252 -1.070668 0.026824 0.068420 -0.019018 0.075912 -0.026361 -0.052549 0.021223 -0.035621 -0.034575 -0.064515 -0.002412 0.066926 16.591980 14.954495 4.660956 4.706272 19.933173 -6.476021 14.888273 -0.014234 69 C 6.837227 -2.141266 7.261077 0.193568 44.137382 0.42218310E+03 0.98615516E+04 11.038948 6.972859 -0.044958 1.988918 0.999560 26.811410 77.048208 0.607169 0.431869 -1.053637 0.006004 -0.079778 0.050974 0.094863 -0.009677 0.009601 -0.003402 0.011400 0.013621 -0.013738 -0.003320 0.017058 15.240818 15.012945 2.759451 6.629349 16.116911 -5.202172 14.592597 0.062492 70 C 7.912616 -1.170191 7.388408 -0.183121 39.172579 0.50022817E+03 0.12143938E+05 9.963904 7.404062 0.253811 2.040076 0.999785 30.611042 88.560476 0.613920 0.410964 -1.070898 0.024099 0.018190 -0.005669 0.030721 -0.004867 0.006782 0.013563 0.011876 0.001650 -0.019389 0.007020 0.012370 12.506870 11.783911 4.329375 2.690346 15.243513 -3.978404 10.493185 0.045321 71 C 6.050760 -0.498603 5.112358 0.116889 40.831625 0.44230588E+03 0.10389508E+05 10.480139 7.100066 -0.235180 1.941740 0.998615 26.469959 74.787167 0.610099 0.427399 -1.062792 -0.013859 -0.031505 0.005404 0.034840 0.020412 -0.001468 -0.025149 -0.037300 -0.048002 -0.031108 -0.013863 0.044971 14.355011 8.193177 1.127110 -4.061869 20.028685 -5.560720 14.843172 0.003747 72 C 6.761212 -0.519057 3.918626 -0.202405 36.748565 0.46371705E+03 0.11118876E+05 9.680089 7.206309 0.128126 1.998498 0.999600 30.875527 90.693947 0.608267 0.419956 -1.058163 -0.007462 0.001068 0.002202 0.007853 -0.017309 0.038073 0.026770 0.021581 -0.097082 -0.065183 0.019135 0.046048 11.996602 8.537385 1.412107 -6.046149 11.179711 -3.627571 16.272709 -0.000332 73 C 7.014852 0.667820 3.240586 -0.002933 41.232974 0.43073739E+03 0.99961524E+04 10.258681 6.811909 0.138808 2.045598 0.999401 26.893774 74.189694 0.653325 0.403977 -1.083782 -0.020991 0.055508 0.020380 0.062747 0.025902 -0.005079 -0.051816 0.001005 0.035594 -0.055805 -0.006036 0.061841 14.060927 10.608201 -2.157005 -8.437389 12.418247 1.712464 19.156334 0.000320 74 C 6.556502 1.873289 3.756278 -0.116162 36.110517 0.43704315E+03 0.10334679E+05 9.607261 7.062986 -0.240723 1.890556 0.999101 30.035030 87.876212 0.605132 0.428039 -1.052170 -0.005118 -0.025373 0.000963 0.025902 0.014963 0.023069 -0.022310 0.010288 -0.016589 -0.041328 0.015954 0.025374 11.647525 8.706515 -3.151211 -5.359688 12.938965 2.871250 13.297095 -0.000172 75 C 5.846050 1.893742 4.953194 -0.008387 41.088894 0.43259180E+03 0.10052276E+05 10.264753 6.837524 0.034261 2.013834 0.999194 26.932204 74.399721 0.650383 0.405276 -1.082665 0.013904 -0.038793 -0.020792 0.046158 0.009164 0.004057 -0.013793 -0.003577 0.004187 -0.018254 0.002387 0.015867 14.054248 8.989921 -4.787727 -4.803134 20.760506 3.280827 12.412316 0.000244 76 C 5.592410 0.706866 5.628051 -0.167360 35.859518 0.45345013E+03 0.10816945E+05 9.581279 7.169816 -0.002632 1.967383 0.999308 30.289484 88.876448 0.603967 0.425126 -1.054450 -0.008227 0.018760 -0.014531 0.025115 0.012609 0.013841 0.003710 0.096202 0.055632 -0.059046 0.011605 0.047441 11.793331 6.671074 -2.032704 -2.041371 19.888812 -0.672219 8.820106 -0.000458 77 C 7.806599 0.223219 1.995921 0.666120 20.520028 0.20883826E+03 0.41462461E+04 7.054363 5.191970 -0.094296 2.050294 0.999310 21.060711 58.295875 0.637346 0.484045 -1.010379 0.027858 -0.021412 -0.050396 0.061436 0.013753 0.096588 -0.013269 0.102387 -0.057741 -0.090856 -0.034585 0.125440 8.843419 7.239832 -1.279713 -4.983457 6.914341 1.372032 12.376085 0.000057 78 C 5.315410 3.199667 5.558018 0.627184 23.751831 0.23424977E+03 0.47658551E+04 7.654972 5.425736 0.080110 2.096959 0.999519 21.586944 59.651220 0.638815 0.471270 -1.021502 -0.018671 0.063486 0.016059 0.068095 0.022507 0.073260 -0.002268 0.127766 -0.031511 -0.071073 -0.043546 0.114619 9.701943 6.805460 -3.574888 -3.147994 13.451878 2.684851 8.848490 0.000500 79 C 8.263938 -5.869337 11.112854 -0.179871 40.985807 0.54765078E+03 0.13597064E+05 10.297722 7.789910 0.076862 1.967534 0.999779 31.694651 92.672089 0.593707 0.415520 -1.068156 0.014021 -0.020032 -0.023922 0.034207 -0.010594 0.037519 -0.013803 0.000334 0.015282 -0.036415 -0.008911 0.045326 12.205591 13.270447 5.129768 3.344834 14.166777 -1.782320 9.179550 0.020024 80 C 7.792229 -4.831281 10.062369 0.173537 42.263917 0.42117225E+03 0.98464822E+04 10.791378 7.012960 -0.065292 1.978687 0.999732 27.175177 78.502810 0.598288 0.437899 -1.048451 -0.043431 -0.049405 -0.047334 0.081041 -0.008985 0.016824 0.014492 0.008369 0.061633 -0.029483 -0.001256 0.030739 15.034836 14.715365 9.226796 2.292094 21.077250 -2.692369 9.311892 0.022087 81 C 8.434950 -3.737423 9.753590 -0.083286 49.768337 0.47744694E+03 0.11416228E+05 11.683756 7.268580 0.057508 2.013561 0.999104 28.327555 80.401866 0.617310 0.414959 -1.072089 0.073342 0.028288 0.006282 0.078859 -0.015248 -0.029658 0.051890 0.038842 -0.013903 -0.064035 -0.001489 0.065524 16.535210 17.558200 5.309097 7.333851 16.856886 -3.206675 15.190545 -0.009833 82 C 7.863543 -2.989574 8.655356 0.196381 44.153655 0.42133733E+03 0.98359549E+04 11.042121 6.967911 -0.039287 1.991847 0.999575 26.747319 76.818053 0.607174 0.432122 -1.053580 -0.061383 -0.023151 -0.071964 0.097379 -0.009057 0.011585 -0.001472 -0.025697 0.031827 -0.024307 0.007173 0.017134 15.241455 14.598232 2.843454 6.589571 16.215627 -5.217078 14.910507 0.062354 83 C 8.614831 -1.750614 8.528025 -0.183603 39.144717 0.49905027E+03 0.12105741E+05 9.952384 7.391532 0.252683 2.039380 0.999801 30.588658 88.401910 0.615040 0.410540 -1.071392 0.022361 0.021767 -0.004526 0.031533 -0.007170 -0.010031 -0.005612 -0.013059 0.003969 -0.017378 0.007701 0.009677 12.498085 13.340519 4.656598 4.554045 13.606479 -1.691591 10.547256 0.045497 84 C 9.624853 -3.452806 10.804075 0.115816 40.965198 0.44330548E+03 0.10417141E+05 10.493208 7.102992 -0.237864 1.940043 0.998607 26.498117 74.841166 0.610731 0.426787 -1.063349 -0.027099 -0.021159 -0.007527 0.035195 0.028190 0.025637 0.008064 0.013851 -0.040037 -0.031996 -0.014509 0.046505 14.384576 18.837379 3.305107 4.782975 9.156145 5.226678 15.160203 0.003691 85 C 9.471014 -2.758925 11.997807 -0.208412 37.226665 0.46746414E+03 0.11233327E+05 9.768126 7.238218 0.102455 1.986795 0.999591 31.118087 91.560708 0.606457 0.420287 -1.057764 0.004308 -0.005679 -0.001550 0.007294 -0.020354 -0.021521 -0.039941 -0.007808 -0.095829 -0.064432 0.020400 0.044032 12.185103 10.553830 1.825852 2.443046 9.341851 6.833815 16.659626 -0.000173 86 C 10.588919 -2.286415 12.675847 -0.002196 41.209057 0.43051407E+03 0.99900752E+04 10.258597 6.811290 0.144165 2.047535 0.999395 26.884279 74.169889 0.653164 0.404113 -1.083648 0.059142 -0.009012 -0.021923 0.063715 0.026253 0.049020 0.013971 -0.021699 0.034760 -0.056437 -0.005202 0.061640 14.087851 13.076904 -1.649371 -3.264535 9.923530 8.025935 19.263120 0.000309 87 C 11.859125 -2.509646 12.160155 -0.112953 35.842300 0.43435541E+03 0.10252735E+05 9.559269 7.042619 -0.227986 1.896270 0.999092 29.895216 87.317583 0.605978 0.428208 -1.052329 -0.023804 -0.006031 -0.002732 0.024708 0.014438 0.025112 -0.019282 -0.023941 -0.018617 -0.042520 0.016056 0.026463 11.567724 13.788817 -2.096497 -3.782487 7.672439 4.705546 13.241917 -0.000178 88 C 12.012964 -3.203528 10.963239 -0.006791 40.775087 0.43106308E+03 0.10005757E+05 10.204656 6.823621 0.042274 2.017049 0.999179 26.875329 74.150166 0.651444 0.405061 -1.083040 -0.042097 0.008394 0.017812 0.046474 0.011518 0.014747 -0.000926 -0.006092 0.003061 -0.020267 0.002855 0.017412 13.893306 21.738121 -2.195130 -4.030873 7.602421 4.085317 12.339374 0.000222 89 C 10.895059 -3.676038 10.288382 -0.164540 35.444562 0.45061297E+03 0.10728101E+05 9.497083 7.144335 0.016887 1.975577 0.999319 30.118123 88.170818 0.605669 0.424767 -1.055097 0.017126 -0.004307 0.012519 0.021646 -0.004189 -0.000117 -0.012739 -0.100443 0.059354 -0.060294 0.013742 0.046552 11.610822 19.696889 0.616155 0.347085 6.351005 2.142437 8.784574 -0.000400 90 C 10.003212 -1.592534 13.920512 0.668783 20.534229 0.20867468E+03 0.41431217E+04 7.066186 5.193955 -0.099604 2.048656 0.999294 21.059390 58.336067 0.636342 0.484795 -1.009760 -0.027759 0.024391 0.050536 0.062605 -0.005571 0.029380 -0.092860 -0.103141 -0.058329 -0.090301 -0.034502 0.124803 8.882834 7.396320 -1.250167 -2.295640 6.790185 4.679187 12.461998 0.000059 91 C 13.395438 -3.478847 10.358415 0.629224 23.615294 0.23369763E+03 0.47496134E+04 7.616078 5.415365 0.092166 2.101400 0.999502 21.524834 59.358227 0.640427 0.470579 -1.022350 0.066065 -0.004247 -0.017095 0.068372 -0.001334 0.015639 -0.070451 -0.135191 -0.032563 -0.070947 -0.042578 0.113525 9.603754 14.325497 -2.049210 -3.167246 5.696983 2.574090 8.788783 0.000488 92 C 10.677506 5.869148 11.112854 -0.180440 40.850573 0.54635850E+03 0.13556593E+05 10.274225 7.779924 0.092708 1.973277 0.999786 31.651258 92.508203 0.594195 0.415436 -1.068240 -0.005827 0.013895 -0.012107 0.019329 -0.014736 -0.036107 0.013282 0.006598 -0.002889 -0.034781 -0.010921 0.045702 12.173296 13.359829 5.017438 -3.336718 14.149604 1.813466 9.010455 0.020450 93 C 11.149230 4.831111 10.062369 0.184165 42.467671 0.42307489E+03 0.99175187E+04 10.903537 7.077457 -0.146079 1.956866 0.999595 27.171098 78.996394 0.588507 0.443985 -1.043217 0.065120 0.035366 -0.027788 0.079142 -0.014742 -0.014531 -0.006665 0.032998 0.017245 -0.029043 0.002804 0.026239 15.227647 15.277210 9.289815 -2.222402 21.229320 2.900447 9.176411 0.022608 94 C 10.506513 3.737258 9.753590 -0.082796 49.836536 0.47860719E+03 0.11457201E+05 11.714905 7.288731 0.045030 2.010372 0.999070 28.367934 80.707530 0.614683 0.416252 -1.070668 -0.062148 -0.039224 0.019018 0.075911 -0.017907 0.030736 -0.047614 0.052590 -0.034575 -0.064515 -0.002412 0.066926 16.591982 18.033408 5.251081 -7.246163 16.854269 3.403085 14.888269 -0.014232 95 C 11.077936 2.989427 8.655356 0.193568 44.137305 0.42218250E+03 0.98615331E+04 11.038933 6.972853 -0.044955 1.988920 0.999560 26.811382 77.048085 0.607169 0.431869 -1.053637 0.079482 0.009121 -0.050974 0.094863 -0.011099 -0.005148 0.008789 -0.003436 0.013621 -0.013738 -0.003319 0.017057 15.240795 15.057485 2.767995 -6.357060 16.072337 5.531572 14.592564 0.062496 96 C 10.326650 1.750469 8.528025 -0.183122 39.172508 0.50022707E+03 0.12143903E+05 9.963892 7.404054 0.253811 2.040076 0.999785 30.611001 88.560315 0.613920 0.410964 -1.070898 -0.013329 -0.027092 0.005669 0.030721 -0.006718 0.012044 0.009214 -0.007435 0.001650 -0.019390 0.007020 0.012370 12.506855 13.520143 4.662150 -4.413704 13.507252 1.893356 10.493170 0.045323 97 C 9.316596 3.452623 10.804075 0.116890 40.831614 0.44230557E+03 0.10389498E+05 10.480136 7.100063 -0.235179 1.941741 0.998615 26.469947 74.787116 0.610100 0.427399 -1.062792 0.028333 0.019542 -0.005404 0.034840 0.025861 -0.024424 -0.006176 0.019563 -0.048002 -0.031108 -0.013863 0.044971 14.355012 19.192561 3.235321 -4.696734 9.029301 -5.036002 14.843173 0.003748 98 C 9.470417 2.758721 11.997807 -0.202404 36.748606 0.46371740E+03 0.11118886E+05 9.680094 7.206310 0.128128 1.998499 0.999600 30.875525 90.693919 0.608267 0.419956 -1.058164 -0.002454 0.007128 -0.002202 0.007853 -0.020072 0.019124 0.042432 -0.007251 -0.097082 -0.065183 0.019135 0.046048 11.996610 10.563974 1.800540 -2.424622 9.153139 -6.620917 16.272719 -0.000330 99 C 8.352503 2.286200 12.675847 -0.002933 41.232969 0.43073701E+03 0.99961422E+04 10.258681 6.811907 0.138809 2.045599 0.999401 26.893775 74.189707 0.653325 0.403977 -1.083782 -0.058468 0.010167 -0.020380 0.062747 0.023881 -0.049934 -0.014742 -0.020088 0.035594 -0.055805 -0.006036 0.061841 14.060929 13.151660 -1.669512 3.270091 9.874789 -7.964205 19.156337 0.000320 100 C 7.082305 2.509440 12.160155 -0.116162 36.110560 0.43704363E+03 0.10334695E+05 9.607272 7.062991 -0.240723 1.890556 0.999101 30.035046 87.876307 0.605131 0.428039 -1.052169 0.023956 0.009802 -0.000963 0.025902 0.012001 -0.026253 0.018457 -0.020624 -0.016589 -0.041328 0.015954 0.025374 11.647540 13.954168 -2.145428 3.828827 7.691343 -4.723399 13.297108 -0.000173 101 C 6.928483 3.203342 10.963239 -0.008387 41.088899 0.43259179E+03 0.10052276E+05 10.264755 6.837524 0.034262 2.013834 0.999194 26.932203 74.399721 0.650383 0.405276 -1.082665 0.040717 -0.006353 0.020792 0.046158 0.009175 -0.014310 0.001388 -0.003453 0.004187 -0.018254 0.002387 0.015867 14.054251 22.113679 -2.272369 4.126317 7.636752 -4.099695 12.412321 0.000244 102 C 8.046397 3.675863 10.288382 -0.167360 35.859518 0.45345029E+03 0.10816949E+05 9.581278 7.169816 -0.002629 1.967384 0.999308 30.289481 88.876418 0.603967 0.425126 -1.054450 -0.019974 0.004548 0.014531 0.025115 -0.006070 0.001038 0.014292 -0.098708 0.055631 -0.059046 0.011605 0.047442 11.793329 20.172046 0.554960 -0.275942 6.387840 -2.131413 8.820102 -0.000457 103 C 8.938193 1.592298 13.920512 0.666121 20.520026 0.20883818E+03 0.41462443E+04 7.054363 5.191969 -0.094297 2.050293 0.999310 21.060712 58.295883 0.637346 0.484045 -1.010379 0.026273 -0.023330 0.050396 0.061436 -0.006150 -0.031213 0.092364 -0.105302 -0.057741 -0.090856 -0.034585 0.125440 8.843420 7.399043 -1.249197 2.285584 6.755129 -4.636101 12.376089 0.000057 104 C 5.546017 3.478671 10.358415 0.627184 23.751840 0.23424982E+03 0.47658564E+04 7.654974 5.425736 0.080111 2.096959 0.999519 21.586943 59.651218 0.638815 0.471270 -1.021502 -0.065865 0.006386 -0.016060 0.068095 -0.002708 -0.016018 0.071524 -0.135355 -0.031511 -0.071073 -0.043546 0.114619 9.701947 14.538178 -2.092802 3.229438 5.719166 -2.586328 8.848496 0.000499 105 C -7.320004 7.011372 11.112854 -0.180027 40.845879 0.54631718E+03 0.13555033E+05 10.273213 7.779482 0.093586 1.973503 0.999786 31.646385 92.485941 0.594241 0.415420 -1.068272 -0.014810 0.002349 -0.012125 0.019284 -0.014676 -0.020750 0.032239 0.005179 -0.003883 -0.034478 -0.011075 0.045553 12.172052 12.267382 4.808721 -2.409729 15.239883 2.933080 9.008890 0.020437 106 C -6.211711 6.743498 10.062369 0.184862 42.436759 0.42271125E+03 0.99071216E+04 10.899992 7.075364 -0.146368 1.956965 0.999606 27.158679 78.959510 0.588461 0.444104 -1.043120 -0.021884 -0.070632 -0.028710 0.079322 -0.018985 0.004169 0.016167 -0.020035 0.015812 -0.028674 0.002348 0.026326 15.222695 17.577733 9.729368 -3.265308 18.917435 1.635516 9.172916 0.022597 107 C -5.258392 7.580635 9.753590 -0.084306 49.905040 0.47927871E+03 0.11478020E+05 11.727928 7.295478 0.044929 2.010095 0.999045 28.388329 80.798817 0.614153 0.416438 -1.070481 0.026828 0.068143 0.018420 0.075515 -0.025606 0.052510 -0.022239 -0.035974 -0.034760 -0.064481 -0.002595 0.067075 16.612664 14.971317 4.667072 -4.711581 19.960735 6.485927 14.905942 -0.014221 108 C -4.416351 7.160217 8.655356 0.195350 44.078662 0.42154673E+03 0.98433047E+04 11.031712 6.968977 -0.043072 1.989801 0.999561 26.788264 76.976910 0.607138 0.432040 -1.053498 0.006853 -0.079501 -0.050478 0.094421 -0.008972 -0.009799 0.003933 0.011110 0.012497 -0.012785 -0.004249 0.017035 15.229889 15.002793 2.755391 -6.625943 16.103112 5.197996 14.583760 0.062471 109 C -3.340961 8.131294 8.528025 -0.183429 39.187977 0.50047739E+03 0.12151846E+05 9.969414 7.408909 0.250923 2.039095 0.999792 30.612895 88.580824 0.613328 0.411297 -1.070651 0.025073 0.018228 0.004491 0.031322 -0.005049 -0.006844 -0.013190 0.011523 0.000722 -0.019104 0.007137 0.011967 12.513682 11.794574 4.331003 -2.696140 15.246670 3.976885 10.499804 0.045312 110 C -5.202849 8.802842 10.804075 0.117253 40.814066 0.44206455E+03 0.10382396E+05 10.477447 7.098058 -0.230286 1.943217 0.998621 26.462388 74.759962 0.610196 0.427390 -1.062800 -0.014207 -0.032312 -0.006007 0.035805 0.020954 0.001468 0.025664 -0.037330 -0.047588 -0.031665 -0.013915 0.045581 14.351474 8.191082 1.126118 4.060985 20.023321 5.558927 14.840021 0.003748 111 C -4.492413 8.782369 11.997807 -0.202074 36.720629 0.46329318E+03 0.11106201E+05 9.675789 7.203323 0.128657 1.998771 0.999601 30.861035 90.641873 0.608353 0.419992 -1.058138 -0.006814 0.001377 -0.002569 0.007411 -0.017079 -0.037087 -0.026470 0.021630 -0.096953 -0.064224 0.018899 0.045325 11.990882 8.533251 1.410434 6.042836 11.174722 3.624429 16.264674 -0.000331 112 C -4.238783 9.969234 12.675847 -0.003234 41.260530 0.43107809E+03 0.10006074E+05 10.263051 6.814518 0.141188 2.046144 0.999390 26.904319 74.227146 0.653210 0.403967 -1.083785 -0.021525 0.055890 -0.021012 0.063471 0.026930 0.004609 0.051376 0.000310 0.035347 -0.055990 -0.005753 0.061743 14.067633 10.613237 -2.157860 8.442390 12.422525 -1.713254 19.167138 0.000320 113 C -4.697125 11.174712 12.160155 -0.116533 36.118707 0.43717311E+03 0.10338235E+05 9.607434 7.063139 -0.238432 1.891125 0.999088 30.040738 87.887030 0.605257 0.427931 -1.052266 -0.005515 -0.025161 -0.000723 0.025769 0.015725 -0.023271 0.022391 0.010201 -0.015580 -0.041885 0.016400 0.025485 11.647897 8.707129 -3.151345 5.360419 12.938019 -2.871810 13.298542 -0.000173 114 C -5.407560 11.195185 10.963239 -0.007729 41.081331 0.43247587E+03 0.10049078E+05 10.264561 6.837249 0.037530 2.015013 0.999180 26.926882 74.387252 0.650294 0.405352 -1.082596 0.013789 -0.040441 0.019158 0.046826 0.010587 -0.004226 0.014444 -0.003113 0.004866 -0.019829 0.002983 0.016846 14.054468 8.990194 -4.787852 4.803669 20.760023 -3.281235 12.413188 0.000244 115 C -5.661191 10.008320 10.288382 -0.167928 35.882324 0.45376377E+03 0.10826568E+05 9.586352 7.172970 -0.003299 1.967013 0.999299 30.299989 88.923309 0.603734 0.425206 -1.054374 -0.008470 0.017364 0.013788 0.023736 0.012763 -0.012562 -0.003711 0.097492 0.059452 -0.060352 0.013643 0.046710 11.800703 6.674504 -2.034435 2.042517 19.902896 0.672914 8.824709 -0.000457 116 C -3.447053 9.524612 13.920512 0.669305 20.481404 0.20838384E+03 0.41352231E+04 7.047887 5.187828 -0.096763 2.049842 0.999297 21.036389 58.226039 0.637284 0.484327 -1.010171 0.028468 -0.022441 0.050812 0.062417 0.013595 -0.096539 0.012131 0.100295 -0.059477 -0.090555 -0.034165 0.124720 8.834348 7.232341 -1.278415 4.976735 6.908789 -1.370555 12.361915 0.000058 117 C -5.938193 12.501120 10.358415 0.628806 23.726743 0.23396623E+03 0.47586938E+04 7.650250 5.422766 0.083373 2.098220 0.999498 21.572938 59.605769 0.638928 0.471324 -1.021462 -0.018864 0.063966 -0.015829 0.068543 0.023229 -0.072884 0.001979 0.125868 -0.030342 -0.070759 -0.042965 0.113724 9.695583 6.801098 -3.571690 3.145494 13.442697 -2.682240 8.842953 0.000500 118 C 3.754311 11.591428 11.112854 -0.180291 40.996061 0.54777874E+03 0.13601478E+05 10.300215 7.791413 0.076071 1.967335 0.999778 31.701312 92.705648 0.593563 0.415584 -1.068081 0.022248 -0.010759 -0.023904 0.034382 -0.010136 0.019719 -0.034981 0.007129 0.016277 -0.036700 -0.008850 0.045550 12.208677 12.239077 4.931944 2.379769 15.204451 -2.952786 9.182502 0.020037 119 C 2.646033 11.859320 10.062369 0.172849 42.293102 0.42151677E+03 0.98562694E+04 10.794532 7.014800 -0.064874 1.978628 0.999722 27.187170 78.537023 0.598358 0.437771 -1.048558 0.040938 0.051929 -0.046419 0.080792 -0.010697 -0.010719 -0.018600 -0.000826 0.063122 -0.029791 -0.000657 0.030447 15.039259 17.445386 9.751424 3.077012 18.357295 -1.745468 9.315097 0.022097 120 C 1.692718 11.022188 9.753590 -0.081793 49.696791 0.47676049E+03 0.11394915E+05 11.669916 7.261522 0.057558 2.013820 0.999129 28.306822 80.307348 0.617887 0.414750 -1.072299 -0.013977 -0.077631 0.006883 0.079179 -0.022100 -0.056590 0.018341 -0.024470 -0.013693 -0.064069 -0.001342 0.065410 16.513034 14.901545 4.796875 4.524900 19.467052 -6.587195 15.170505 -0.009843 121 C 0.850693 11.442625 8.655356 0.194626 44.209253 0.42194867E+03 0.98533765E+04 11.048571 6.971456 -0.041378 1.990890 0.999569 26.769165 76.882351 0.607242 0.431935 -1.053739 0.012046 0.064899 -0.072473 0.098027 -0.004376 0.003403 -0.010575 0.030914 0.032995 -0.024443 0.007312 0.017131 15.251090 15.116522 2.945404 6.366805 15.718723 -5.493180 14.918024 0.062378 122 C -0.224696 10.471550 8.528025 -0.183295 39.136203 0.49889867E+03 0.12101046E+05 9.948865 7.388066 0.255246 2.040268 0.999793 30.588991 88.396796 0.615482 0.410280 -1.071570 -0.016203 -0.026027 -0.003339 0.030840 -0.004061 0.003571 0.011275 0.017769 0.004888 -0.017755 0.007941 0.009814 12.493962 11.867438 4.375062 2.513906 15.071507 -4.156269 10.542941 0.045508 123 C 1.637160 9.799962 10.804075 0.115474 40.983547 0.44356414E+03 0.10424784E+05 10.496262 7.105381 -0.242782 1.938563 0.998601 26.505593 74.868950 0.610585 0.426825 -1.063321 0.015328 0.029795 -0.006923 0.034214 0.023085 -0.003097 -0.026180 -0.033694 -0.040455 -0.031359 -0.014495 0.045854 14.388356 8.279648 1.282029 -4.234128 19.721554 -5.682687 15.163865 0.003692 124 C 0.926708 9.820416 11.997807 -0.208738 37.249040 0.46780207E+03 0.11243346E+05 9.771058 7.240231 0.102082 1.986576 0.999591 31.130587 91.601726 0.606455 0.420217 -1.057820 0.007039 -0.002857 -0.001185 0.007688 -0.017692 0.036169 0.028955 0.022268 -0.095971 -0.065380 0.020637 0.044743 12.188935 8.712521 1.473734 -6.253916 11.189554 -3.688122 16.664731 -0.000172 125 C 0.673068 8.633539 12.675847 -0.001892 41.182242 0.43018304E+03 0.99804331E+04 10.254429 6.808819 0.141823 2.047001 0.999405 26.873805 74.132717 0.653264 0.404130 -1.083640 0.019450 -0.056000 -0.021293 0.062990 0.027375 -0.004966 -0.051212 0.001426 0.035002 -0.056199 -0.005524 0.061723 14.081300 10.640005 -2.114786 -8.491739 12.351963 1.694664 19.251933 0.000309 126 C 1.131418 7.428070 12.160155 -0.112579 35.829399 0.43415239E+03 0.10247008E+05 9.557702 7.041349 -0.230361 1.895674 0.999105 29.889038 87.302882 0.605969 0.428253 -1.052274 0.001045 0.024724 -0.002975 0.024924 0.017080 0.023459 -0.020954 0.011645 -0.019625 -0.041952 0.015766 0.026186 11.565516 8.662081 -3.077530 -5.331552 12.796329 2.827117 13.238138 -0.000178 127 C 1.841870 7.407617 10.963239 -0.007461 40.784205 0.43120388E+03 0.10009674E+05 10.205237 6.824258 0.039080 2.015892 0.999193 26.881014 74.164167 0.651492 0.405004 -1.083096 -0.016284 0.038120 0.019444 0.045786 0.010407 0.003515 -0.013661 -0.003322 0.002379 -0.018682 0.002358 0.016324 13.893324 8.914967 -4.652268 -4.771020 20.425415 3.188782 12.339591 0.000221 128 C 2.095510 8.594493 10.288382 -0.163954 35.408639 0.45011462E+03 0.10712713E+05 9.487859 7.138252 0.017968 1.976077 0.999330 30.103098 88.097314 0.606231 0.424514 -1.055309 0.007206 -0.017408 0.013265 0.023042 0.014520 0.013763 0.002513 0.095122 0.055528 -0.058985 0.011714 0.047272 11.597743 6.590139 -1.891824 -2.037472 19.425806 -0.742842 8.777284 -0.000400 129 C -0.118679 9.078140 13.920512 0.665602 20.572674 0.20912931E+03 0.41541522E+04 7.072583 5.198084 -0.097106 2.049119 0.999307 21.083703 58.405774 0.636408 0.484510 -1.009971 -0.028569 0.021647 0.050117 0.061615 0.014052 0.096779 -0.012518 0.102031 -0.056594 -0.090588 -0.034925 0.125513 8.891755 7.281272 -1.274962 -5.034243 6.918120 1.375352 12.475872 0.000059 130 C 2.372510 6.101692 10.358415 0.627606 23.639719 0.23398109E+03 0.47567591E+04 7.620544 5.418313 0.088886 2.100134 0.999522 21.538714 59.402843 0.640320 0.470521 -1.022394 0.016411 -0.063601 -0.017325 0.067930 0.023032 0.072510 -0.002387 0.128490 -0.033739 -0.071264 -0.043154 0.114418 9.609519 6.764504 -3.501983 -3.126650 13.269997 2.628388 8.794058 0.000487 131 C -0.576018 15.170696 4.803579 -0.180026 40.846016 0.54631883E+03 0.13555088E+05 10.273241 7.779498 0.093583 1.973502 0.999786 31.646446 92.486239 0.594240 0.415421 -1.068271 -0.005095 0.014103 0.012125 0.019284 -0.014593 0.035569 -0.014310 0.006042 -0.003884 -0.034479 -0.011075 0.045554 12.172092 13.356591 5.017499 3.334261 14.150770 -1.814538 9.008915 0.020434 132 C -0.104309 14.132640 5.854064 0.184862 42.436833 0.42271193E+03 0.99071421E+04 10.900006 7.075371 -0.146369 1.956964 0.999606 27.158704 78.959620 0.588460 0.444105 -1.043120 0.065249 0.034789 0.028710 0.079322 -0.013936 0.015093 0.007137 0.032655 0.015811 -0.028673 0.002347 0.026326 15.222718 15.272579 9.287561 2.220935 21.222644 -2.899080 9.172931 0.022595 133 C -0.747030 13.038782 6.162843 -0.084305 49.905050 0.47927871E+03 0.11478020E+05 11.727929 7.295477 0.044929 2.010096 0.999045 28.388331 80.798824 0.614153 0.416438 -1.070481 -0.061875 -0.039175 -0.018420 0.075515 -0.017141 -0.031726 0.047385 0.052361 -0.034760 -0.064481 -0.002595 0.067076 16.612666 18.058296 5.258737 7.256876 16.873753 -3.406462 14.905947 -0.014223 134 C -0.175623 12.290933 7.261077 0.195350 44.078756 0.42154758E+03 0.98433304E+04 11.031730 6.968985 -0.043075 1.989800 0.999561 26.788291 76.977031 0.607137 0.432040 -1.053498 0.079370 0.008234 0.050478 0.094421 -0.010390 0.005708 -0.008884 -0.003688 0.012497 -0.012785 -0.004250 0.017035 15.229916 15.045347 2.763535 6.352350 16.060600 -5.529049 14.583800 0.062468 135 C -0.926911 11.051973 7.388408 -0.183428 39.188061 0.50047871E+03 0.12151886E+05 9.969428 7.408919 0.250923 2.039094 0.999792 30.612935 88.580984 0.613328 0.411297 -1.070651 -0.013182 -0.028056 -0.004491 0.031322 -0.006821 -0.011665 -0.009205 -0.006973 0.000721 -0.019103 0.007136 0.011967 12.513701 13.522993 4.662283 4.413317 13.518288 -1.899343 10.499821 0.045310 136 C -1.936933 12.754165 5.112358 0.117252 40.814100 0.44206494E+03 0.10382408E+05 10.477454 7.098062 -0.230286 1.943217 0.998621 26.462400 74.760012 0.610196 0.427390 -1.062800 0.029060 0.020036 0.006007 0.035805 0.026370 0.024929 0.006273 0.019189 -0.047588 -0.031665 -0.013915 0.045580 14.351484 19.187688 3.233774 4.695112 9.026726 5.034798 14.840038 0.003747 137 C -1.783094 12.060284 3.918626 -0.202074 36.720625 0.46329298E+03 0.11106196E+05 9.675790 7.203322 0.128655 1.998771 0.999601 30.861038 90.641908 0.608352 0.419992 -1.058138 -0.002635 0.006433 0.002569 0.007411 -0.019868 -0.019015 -0.041407 -0.007467 -0.096953 -0.064224 0.018899 0.045325 11.990885 10.559619 1.798815 2.422138 9.148355 6.617071 16.264682 -0.000332 138 C -2.900999 11.587774 3.240586 -0.003234 41.260529 0.43107806E+03 0.10006073E+05 10.263051 6.814518 0.141187 2.046144 0.999390 26.904315 74.227126 0.653210 0.403967 -1.083785 -0.058943 0.010620 0.021012 0.063471 0.024964 0.049590 0.014198 -0.020202 0.035347 -0.055990 -0.005753 0.061743 14.067634 13.156272 -1.670445 -3.271803 9.879487 7.968972 19.167143 0.000320 139 C -4.171205 11.811005 3.756278 -0.116532 36.118655 0.43717250E+03 0.10338216E+05 9.607422 7.063132 -0.238431 1.891125 0.999088 30.040718 87.886915 0.605258 0.427930 -1.052266 0.023673 0.010153 0.000723 0.025769 0.012725 0.026371 -0.018640 -0.021107 -0.015580 -0.041885 0.016400 0.025485 11.647882 13.953282 -2.145839 -3.829507 7.691839 4.724002 13.298525 -0.000172 140 C -4.325044 12.504887 4.953194 -0.007729 41.081338 0.43247580E+03 0.10049076E+05 10.264561 6.837248 0.037530 2.015014 0.999180 26.926878 74.387229 0.650294 0.405352 -1.082596 0.042313 -0.005930 -0.019159 0.046826 0.010412 0.014981 -0.001431 -0.004936 0.004866 -0.019829 0.002983 0.016846 14.054471 22.113284 -2.272627 -4.126820 7.636949 4.100138 12.413182 0.000244 141 C -3.207139 12.977397 5.628051 -0.167928 35.882321 0.45376369E+03 0.10826566E+05 9.586353 7.172970 -0.003301 1.967013 0.999299 30.299987 88.923314 0.603734 0.425206 -1.054374 -0.018648 0.005050 -0.013788 0.023736 -0.006165 -0.001280 -0.013036 -0.100020 0.059452 -0.060352 0.013643 0.046709 11.800704 20.186395 0.555313 0.276400 6.391009 2.132671 8.824709 -0.000458 142 C -2.315292 10.893893 1.995921 0.669304 20.481414 0.20838390E+03 0.41352246E+04 7.047889 5.187828 -0.096762 2.049842 0.999297 21.036389 58.226039 0.637284 0.484327 -1.010171 0.027399 -0.023734 -0.050812 0.062417 -0.005910 0.030087 -0.092530 -0.103240 -0.059478 -0.090555 -0.034165 0.124720 8.834353 7.392942 -1.247633 -2.282865 6.748192 4.629783 12.361926 0.000058 143 C -5.707518 12.780206 5.558018 0.628806 23.726744 0.23396619E+03 0.47586928E+04 7.650250 5.422766 0.083372 2.098220 0.999498 21.572940 59.605777 0.638928 0.471324 -1.021462 -0.066374 0.006486 0.015829 0.068543 -0.001687 0.015663 -0.071209 -0.134126 -0.030342 -0.070759 -0.042965 0.113724 9.695583 14.527987 -2.090717 -3.226392 5.715812 2.584361 8.842952 0.000500 144 C -2.989586 3.432211 4.803579 -0.180292 40.995909 0.54777672E+03 0.13601414E+05 10.300188 7.791396 0.076075 1.967337 0.999778 31.701251 92.705392 0.593564 0.415583 -1.068081 0.014755 -0.019825 0.023904 0.034382 -0.010736 -0.038066 0.012782 0.000871 0.016277 -0.036699 -0.008850 0.045549 12.208641 13.275766 5.130624 -3.347958 14.167674 1.781395 9.182482 0.020041 145 C -3.461310 4.470248 5.854064 0.172849 42.293050 0.42151622E+03 0.98562532E+04 10.794523 7.014796 -0.064872 1.978628 0.999722 27.187152 78.536952 0.598359 0.437771 -1.048558 -0.043295 -0.049981 0.046419 0.080792 -0.009787 -0.016249 -0.014029 0.008679 0.063123 -0.029791 -0.000657 0.030448 15.039246 14.719423 9.228948 -2.293482 21.083226 2.693428 9.315088 0.022101 146 C -2.818593 5.564101 6.162843 -0.081794 49.696786 0.47676047E+03 0.11394914E+05 11.669914 7.261521 0.057558 2.013821 0.999129 28.306818 80.307326 0.617887 0.414750 -1.072299 0.073612 0.028340 -0.006883 0.079179 -0.016010 0.028665 -0.052126 0.039079 -0.013692 -0.064069 -0.001341 0.065410 16.513033 17.531660 5.300982 -7.321202 16.836938 3.204033 15.170499 -0.009839 147 C -3.390016 6.311932 7.261077 0.194626 44.209192 0.42194833E+03 0.98533655E+04 11.048560 6.971453 -0.041375 1.990891 0.999569 26.769137 76.882230 0.607243 0.431935 -1.053739 -0.061471 -0.024048 0.072473 0.098027 -0.009781 -0.011027 0.001351 -0.025487 0.032996 -0.024443 0.007312 0.017131 15.251071 14.608316 2.847998 -6.593452 16.226892 5.218949 14.918005 0.062382 148 C -2.638730 7.550890 7.388408 -0.183296 39.136103 0.49889723E+03 0.12101002E+05 9.948848 7.388055 0.255247 2.040269 0.999793 30.588941 88.396596 0.615482 0.410280 -1.071570 0.022512 0.020813 0.003338 0.030840 -0.007059 0.010402 0.005630 -0.013506 0.004888 -0.017756 0.007942 0.009814 12.493939 13.340288 4.657352 -4.555175 13.598608 1.686588 10.542921 0.045511 149 C -1.628676 5.848736 5.112358 0.115475 40.983524 0.44356368E+03 0.10424770E+05 10.496257 7.105377 -0.242781 1.938564 0.998601 26.505576 74.868882 0.610585 0.426825 -1.063321 -0.026377 -0.020662 0.006923 0.034214 0.027678 -0.025129 -0.007970 0.014235 -0.040455 -0.031359 -0.014495 0.045854 14.388353 18.842090 3.306493 -4.784091 9.159106 -5.228139 15.163863 0.003693 150 C -1.782497 6.542638 3.918626 -0.208738 37.249081 0.46780238E+03 0.11243355E+05 9.771064 7.240233 0.102084 1.986577 0.999591 31.130582 91.601700 0.606455 0.420217 -1.057820 0.004131 -0.006375 0.001185 0.007688 -0.020555 0.021629 0.040973 -0.007607 -0.095971 -0.065380 0.020637 0.044743 12.188946 10.556889 1.827241 -2.444979 9.345207 -6.836370 16.664743 -0.000170 151 C -0.664583 7.015159 3.240586 -0.001892 41.182223 0.43018252E+03 0.99804183E+04 10.254426 6.808815 0.141824 2.047001 0.999405 26.873800 74.132703 0.653264 0.404130 -1.083640 0.058660 -0.008560 0.021293 0.062990 0.025171 -0.049362 -0.014517 -0.021568 0.035002 -0.056199 -0.005524 0.061723 14.081297 13.073241 -1.648419 3.262838 9.918725 -8.020929 19.251926 0.000309 152 C 0.605615 6.791919 3.756278 -0.112579 35.829402 0.43415229E+03 0.10247006E+05 9.557702 7.041348 -0.230360 1.895674 0.999105 29.889039 87.302907 0.605969 0.428253 -1.052274 -0.024085 -0.005680 0.002975 0.024924 0.013717 -0.024995 0.019096 -0.023451 -0.019625 -0.041952 0.015766 0.026186 11.565517 13.787755 -2.095118 3.780177 7.670663 -4.704067 13.238133 -0.000178 153 C 0.759437 6.098017 4.953194 -0.007461 40.784215 0.43120395E+03 0.10009676E+05 10.205238 6.824258 0.039081 2.015892 0.999193 26.881015 74.164170 0.651492 0.405004 -1.083096 -0.040504 0.008818 -0.019443 0.045786 0.010283 -0.014079 0.000881 -0.004608 0.002379 -0.018682 0.002358 0.016324 13.893327 21.737719 -2.194600 4.029870 7.602666 -4.085481 12.339596 0.000221 154 C -0.358477 5.625496 5.628051 -0.163954 35.408630 0.45011462E+03 0.10712713E+05 9.487857 7.138251 0.017970 1.976077 0.999330 30.103091 88.097279 0.606231 0.424514 -1.055309 0.018454 -0.003800 -0.013265 0.023042 -0.004094 -0.000123 0.013990 -0.099119 0.055527 -0.058985 0.011713 0.047272 11.597741 19.670485 0.615223 -0.346037 6.345456 -2.140879 8.777281 -0.000398 155 C -1.250273 7.709061 1.995921 0.665602 20.572663 0.20912914E+03 0.41541482E+04 7.072581 5.198082 -0.097106 2.049119 0.999307 21.083702 58.405773 0.636408 0.484510 -1.009971 -0.026638 0.023984 -0.050116 0.061615 -0.005806 -0.030511 0.092692 -0.105192 -0.056593 -0.090588 -0.034925 0.125513 8.891752 7.402397 -1.251744 2.298403 6.796988 -4.685352 12.475869 0.000059 156 C 2.141903 5.822688 5.558018 0.627607 23.639728 0.23398116E+03 0.47567610E+04 7.620545 5.418314 0.088886 2.100134 0.999522 21.538716 59.402851 0.640320 0.470521 -1.022394 0.065553 -0.004146 0.017325 0.067930 -0.002354 -0.015994 0.070765 -0.136416 -0.033739 -0.071264 -0.043154 0.114418 9.609522 14.334331 -2.051116 3.169964 5.700172 -2.575994 8.794063 0.000487 157 N -4.571245 3.778211 6.557570 -0.355657 63.046908 0.74916169E+03 0.19889432E+05 13.415441 8.981265 -0.470792 1.837701 0.997004 31.706239 92.387593 0.571385 0.403767 -1.088085 0.085705 -0.070438 -0.061686 0.126933 0.076865 -0.020989 0.017558 -0.029421 -0.064074 -0.080288 -0.008651 0.088939 18.772926 19.354711 9.967257 -4.501825 23.175238 3.720553 13.788828 -0.022794 158 N 4.571154 -3.778322 6.557570 -0.362144 62.270305 0.74507392E+03 0.19763451E+05 13.317671 8.951878 -0.476026 1.833649 0.997448 31.848126 92.907169 0.572509 0.403330 -1.087852 -0.036723 0.030740 -0.117028 0.126448 0.055674 0.023075 -0.018862 -0.021440 -0.187065 -0.078972 -0.008902 0.087874 18.656558 19.865017 9.479758 4.486169 23.498081 -3.707616 12.606575 -0.034799 159 N 3.116766 13.079681 9.358863 -0.355656 63.046717 0.74915926E+03 0.19889350E+05 13.415411 8.981247 -0.470784 1.837704 0.997004 31.706193 92.387397 0.571386 0.403767 -1.088085 0.085312 -0.070914 0.061686 0.126934 0.076856 0.021195 -0.017309 -0.029505 -0.064074 -0.080287 -0.008651 0.088939 18.772880 19.354462 9.967192 4.501452 23.175385 -3.720982 13.788794 -0.022800 160 N 12.259165 5.523148 9.358863 -0.362146 62.270450 0.74507568E+03 0.19763510E+05 13.317692 8.951889 -0.476033 1.833646 0.997448 31.848166 92.907323 0.572509 0.403330 -1.087851 -0.037103 0.030280 0.117029 0.126448 0.055692 -0.022869 0.019112 -0.021250 -0.187067 -0.078973 -0.008902 0.087875 18.656592 19.864280 9.479628 -4.485817 23.498903 3.708061 12.606594 -0.034794 161 N 12.289177 3.409860 7.958217 -0.334595 63.498770 0.62215133E+03 0.15890826E+05 13.400460 8.240518 -0.615677 1.800674 0.997309 31.074782 91.095772 0.585884 0.409302 -1.075996 -0.037209 -0.093373 0.030217 0.104958 -0.028984 -0.033355 0.043222 0.035456 0.027738 -0.053047 -0.019179 0.072226 19.547590 21.455731 11.276426 -3.864563 24.381319 4.120652 12.805720 0.007459 162 N 6.652312 -3.409995 7.958217 -0.334594 63.498520 0.62214909E+03 0.15890752E+05 13.400421 8.240500 -0.615672 1.800676 0.997309 31.074725 91.095532 0.585885 0.409302 -1.075997 0.084699 0.054121 -0.030217 0.104957 -0.033485 0.048726 -0.024623 -0.011508 0.027737 -0.053045 -0.019180 0.072225 19.547521 20.108162 11.018101 4.774433 25.728712 -3.019814 12.805690 0.007455 163 N -4.601257 5.891499 7.958217 -0.334618 63.489748 0.62208915E+03 0.15888335E+05 13.397582 8.239049 -0.616657 1.800339 0.997312 31.073148 91.078930 0.586067 0.409197 -1.076100 0.084737 0.054070 0.029158 0.104662 -0.033526 -0.048951 0.024292 -0.011722 0.027648 -0.053405 -0.018786 0.072192 19.542980 20.103497 11.015689 -4.773136 25.722882 3.018759 12.802562 0.007461 164 N 1.035608 12.711354 7.958217 -0.334617 63.489483 0.62208661E+03 0.15888252E+05 13.397539 8.239028 -0.616653 1.800341 0.997312 31.073092 91.078687 0.586069 0.409197 -1.076100 -0.037153 -0.093400 -0.029158 0.104662 -0.028983 0.033073 -0.043502 0.035681 0.027648 -0.053403 -0.018787 0.072191 19.542906 21.450664 11.273849 3.863277 24.375526 -4.119547 12.802528 0.007457 165 Cl 10.026678 12.130945 7.499823 -0.508035 137.317129 0.43432639E+04 0.17026951E+06 18.166149 18.006975 0.993006 1.961225 0.999643 77.122740 232.241905 0.558070 0.279960 -1.253019 -0.050936 -0.041285 0.267615 0.275530 -0.037758 -0.021040 -0.031784 0.037530 0.360077 -0.108529 -0.017857 0.126386 18.046381 18.289764 1.460304 -0.278660 18.613107 -0.409523 17.236273 -0.000158 166 Cl 5.349280 6.471916 7.499823 -0.507279 137.350500 0.43447215E+04 0.17034520E+06 18.172044 18.012481 0.991773 1.960918 0.999647 77.115065 232.250377 0.557856 0.280038 -1.252901 0.030098 0.056763 0.267539 0.275146 -0.041034 0.026948 0.026231 -0.007398 0.360648 -0.107513 -0.018917 0.126430 18.052168 18.067454 1.418772 0.349678 18.847984 0.350850 17.241065 -0.000159 167 Cl -2.338758 -2.829586 8.416610 -0.508035 137.316905 0.43432544E+04 0.17026904E+06 18.166125 18.006951 0.993008 1.961226 0.999643 77.122698 232.241679 0.558071 0.279960 -1.253019 0.030960 0.057796 -0.267613 0.275528 -0.042020 -0.027256 -0.026646 -0.006946 0.360076 -0.108527 -0.017858 0.126385 18.046358 18.061685 1.416589 -0.349753 18.841136 -0.350768 17.236252 -0.000159 168 Cl 2.338640 2.829443 8.416610 -0.507280 137.350220 0.43447094E+04 0.17034460E+06 18.172013 18.012450 0.991776 1.960919 0.999647 77.115023 232.250129 0.557856 0.280037 -1.252901 -0.050082 -0.040246 -0.267538 0.275144 -0.036757 0.020689 0.031404 0.037217 0.360646 -0.107511 -0.018918 0.126429 18.052137 18.295712 1.462526 0.278754 18.619668 0.409470 17.241032 -0.000159 169 Cl 3.395877 12.849031 6.220142 -0.486307 128.807091 0.46523699E+04 0.18577568E+06 17.612213 18.950258 1.061762 1.974476 0.999627 78.189773 238.580252 0.529913 0.289459 -1.241096 0.048130 -0.039707 -0.030927 0.069640 -0.075716 -0.079904 0.066073 0.029178 0.099716 -0.093728 -0.057711 0.151438 16.408203 16.699449 -1.029680 -2.222893 16.305037 1.837679 16.220123 0.109486 170 Cl -4.292179 3.547508 9.696291 -0.486310 128.808506 0.46524384E+04 0.18577910E+06 17.612334 18.950388 1.061740 1.974469 0.999627 78.190269 238.582194 0.529911 0.289459 -1.241096 0.048051 -0.039790 0.030918 0.069628 -0.075732 0.079915 -0.066023 0.028877 0.099694 -0.093711 -0.057696 0.151407 16.408317 16.699853 -1.029636 2.223282 16.304864 -1.837248 16.220234 0.109511 171 O 10.762136 0.783173 1.547077 -0.579025 33.100745 0.46600219E+03 0.10837650E+05 8.171096 6.655792 0.282470 2.137451 0.998966 27.219033 70.981840 0.738782 0.356486 -1.137987 0.002610 -0.044575 0.004176 0.044846 -0.027738 -0.047206 -0.044519 0.077066 0.007069 -0.087713 0.017427 0.070286 9.541966 8.244805 -2.240165 4.118065 7.872851 -3.488914 12.508243 0.000014 172 O 7.382145 17.291465 1.480228 -0.608723 30.557221 0.47928828E+03 0.11181817E+05 7.665490 6.665435 0.549443 2.211824 0.998938 27.695128 71.426952 0.755264 0.347609 -1.149633 0.037473 0.019635 0.010031 0.043479 0.014467 -0.054780 0.020153 0.034282 -0.083332 -0.069743 0.005875 0.063868 8.789154 7.232604 0.614332 3.384914 7.089297 2.165188 12.045560 0.000247 173 O 9.796872 14.387509 4.905445 -0.590469 35.126691 0.52739486E+03 0.12636862E+05 8.459561 7.069037 0.341202 2.150199 0.998083 27.900489 73.585790 0.719427 0.355317 -1.140184 0.024760 0.021408 0.049453 0.059304 0.007679 -0.047786 0.029706 -0.000973 -0.097438 -0.071692 0.023137 0.048555 9.447885 6.313896 -1.936955 0.660682 15.224208 1.526924 6.805550 -0.000168 174 O 14.265774 -3.246278 6.627603 -0.543854 39.674810 0.54027429E+03 0.13004314E+05 9.289298 7.208118 0.215127 2.128269 0.996944 27.223201 71.611664 0.705622 0.360629 -1.137663 0.001415 -0.014277 -0.010517 0.017789 0.016860 -0.003592 -0.014698 0.143622 0.089434 -0.090347 0.030524 0.059823 11.202271 9.727970 -3.901949 5.262879 10.014780 -4.665113 13.864065 -0.000841 175 O 8.179443 -0.783199 1.547077 -0.572506 32.592148 0.45829580E+03 0.10610297E+05 8.076898 6.594318 0.309975 2.148807 0.999023 27.039155 70.271427 0.743531 0.355816 -1.138929 -0.003631 0.043743 0.005999 0.044301 -0.028101 0.046721 0.044563 0.072400 -0.000468 -0.086803 0.018546 0.068257 9.405958 8.121430 -2.207243 -4.019328 7.811753 3.428777 12.284692 0.000021 176 O 7.993898 1.311498 1.480228 -0.610652 30.822391 0.48415442E+03 0.11326257E+05 7.717416 6.705524 0.538586 2.207086 0.998884 27.778750 71.789247 0.751780 0.348267 -1.148851 -0.038148 -0.022036 0.008620 0.044891 0.013429 0.053656 -0.021321 0.038373 -0.078956 -0.068322 0.004151 0.064171 8.844301 7.280278 0.602122 -3.413032 7.129650 -2.176964 12.122975 0.000227 177 O 5.579122 4.215395 4.905445 -0.594085 35.811342 0.53777060E+03 0.12959257E+05 8.599494 7.158526 0.307311 2.136264 0.998021 28.122850 74.588470 0.711282 0.357340 -1.137612 -0.030319 -0.023356 0.049043 0.062209 0.005627 0.048703 -0.028909 -0.003895 -0.089613 -0.070297 0.020789 0.049507 9.656366 6.394885 -2.043129 -0.672430 15.662881 -1.531937 6.911331 0.000084 178 O 4.675733 3.246165 6.627603 -0.543092 40.016488 0.54393529E+03 0.13119020E+05 9.357240 7.241761 0.201767 2.123453 0.996861 27.275735 71.902536 0.702392 0.361553 -1.136548 -0.002357 0.015357 -0.011869 0.019551 0.015980 0.004327 0.015827 0.143352 0.091031 -0.090537 0.030957 0.059580 11.319511 9.802407 -3.971606 -5.323521 10.148202 4.761807 14.007923 -0.000819 179 O 8.944595 -1.415809 14.369356 -0.579025 33.100729 0.46600191E+03 0.10837641E+05 8.171092 6.655789 0.282472 2.137451 0.998966 27.219022 70.981794 0.738782 0.356486 -1.137987 0.044269 0.005827 -0.004176 0.044846 -0.040020 -0.034837 -0.054742 -0.051092 0.007068 -0.087713 0.017427 0.070286 9.541963 8.714319 -2.150177 -4.201718 7.403332 3.387702 12.508238 0.000013 180 O -7.904828 -1.203736 14.436205 -0.608723 30.557200 0.47928785E+03 0.11181804E+05 7.665485 6.665430 0.549443 2.211824 0.998938 27.695125 71.426921 0.755265 0.347609 -1.149633 -0.012230 -0.040500 -0.010031 0.043479 0.007104 0.030105 -0.050007 -0.042551 -0.083332 -0.069743 0.005875 0.063868 8.789148 6.867222 0.544304 1.489312 7.454669 3.731973 12.045553 0.000247 181 O -4.598241 -3.028660 11.010988 -0.590469 35.126661 0.52739419E+03 0.12636841E+05 8.459555 7.069032 0.341201 2.150200 0.998083 27.900475 73.585736 0.719428 0.355317 -1.140184 -0.016364 -0.028348 -0.049453 0.059304 0.007315 0.038169 -0.041340 -0.004775 -0.097438 -0.071691 0.023137 0.048555 9.447879 15.624656 -0.152406 1.375263 5.913435 0.936296 6.805545 -0.000167 182 O 13.561532 -4.098317 9.288830 -0.543854 39.674819 0.54027430E+03 0.13004315E+05 9.289299 7.208118 0.215128 2.128269 0.996944 27.223201 71.611662 0.705622 0.360629 -1.137663 0.014288 0.001298 0.010517 0.017789 -0.010886 -0.013759 -0.006295 -0.145911 0.089434 -0.090347 0.030524 0.059823 11.202275 11.447357 -3.572409 -5.572397 8.295402 4.290647 13.864066 -0.000841 183 O 9.996803 1.415566 14.369356 -0.572506 32.592126 0.45829549E+03 0.10610288E+05 8.076892 6.594314 0.309974 2.148807 0.999023 27.039156 70.271411 0.743532 0.355816 -1.138930 -0.043645 -0.004668 -0.005999 0.044302 -0.039494 0.034972 0.054274 -0.046490 -0.000468 -0.086803 0.018546 0.068257 9.405950 8.638843 -2.108069 4.124072 7.294328 -3.302043 12.284679 0.000022 184 O 7.904626 1.203491 14.436205 -0.610652 30.822412 0.48415474E+03 0.11326267E+05 7.717421 6.705528 0.538586 2.207086 0.998884 27.778752 71.789267 0.751780 0.348268 -1.148850 0.014461 0.041614 -0.008620 0.044891 0.005384 -0.031040 0.048683 -0.045585 -0.078956 -0.068322 0.004151 0.064171 8.844308 6.912357 0.531605 -1.495584 7.497580 -3.761812 12.122987 0.000226 185 O 4.598087 3.028473 11.010988 -0.594084 35.811339 0.53777079E+03 0.12959262E+05 8.599495 7.158528 0.307313 2.136265 0.998021 28.122838 74.588438 0.711281 0.357340 -1.137612 0.017231 0.034174 -0.049043 0.062209 0.005948 -0.037560 0.042391 -0.000542 -0.089614 -0.070297 0.020789 0.049507 9.656366 16.089920 -0.184931 -1.377971 5.967847 -0.948780 6.911332 0.000082 186 O 5.379938 4.098159 9.288830 -0.543092 40.016499 0.54393527E+03 0.13119020E+05 9.357241 7.241760 0.201767 2.123453 0.996861 27.275741 71.902555 0.702392 0.361553 -1.136548 -0.015526 -0.000576 0.011869 0.019551 -0.011655 0.014729 0.007229 -0.145010 0.091030 -0.090537 0.030958 0.059580 11.319514 11.604444 -3.626223 5.678779 8.346171 -4.332000 14.007928 -0.000819 187 O -3.074216 8.518186 14.369356 -0.575292 32.642779 0.45918479E+03 0.10635994E+05 8.084668 6.600165 0.305067 2.147139 0.998996 27.065071 70.354900 0.743297 0.355757 -1.138980 -0.003091 0.041693 -0.005168 0.042126 -0.027117 -0.047394 -0.043452 0.073663 0.001835 -0.085871 0.016550 0.069320 9.415912 8.129756 -2.209607 4.024832 7.818743 -3.432593 12.299238 0.000022 188 O 0.305775 -7.990106 14.436205 -0.611223 30.853209 0.48473918E+03 0.11343525E+05 7.723076 6.709887 0.536523 2.206332 0.998911 27.791068 71.835883 0.751472 0.348300 -1.148807 -0.038370 -0.021910 -0.008407 0.044977 0.013299 -0.053747 0.021008 0.037539 -0.081843 -0.068637 0.004586 0.064052 8.851650 7.286119 0.602327 3.417218 7.134325 2.178321 12.134505 0.000225 189 O -2.108952 -5.086150 11.010988 -0.594927 35.820408 0.53793777E+03 0.12964191E+05 8.600765 7.159472 0.305211 2.135660 0.997978 28.126714 74.599399 0.711265 0.357323 -1.137634 -0.030087 -0.023007 -0.048185 0.061289 0.005557 -0.048850 0.028960 -0.003219 -0.089705 -0.070382 0.020569 0.049813 9.657856 6.395775 -2.043350 0.672734 15.665122 1.532452 6.912670 0.000087 190 O -6.577854 12.547637 9.288830 -0.544250 40.072932 0.54483213E+03 0.13146387E+05 9.367048 7.248444 0.200483 2.122824 0.996888 27.294550 71.973611 0.701947 0.361625 -1.136464 -0.002606 0.014849 0.011679 0.019071 0.016367 -0.004597 -0.015419 0.143715 0.090979 -0.090678 0.030736 0.059941 11.333082 9.813336 -3.978178 5.330636 10.162138 -4.769626 14.023773 -0.000819 191 O -0.491523 10.084558 14.369356 -0.576233 33.047871 0.46507713E+03 0.10810765E+05 8.162862 6.649632 0.287332 2.139104 0.998992 27.192573 70.895239 0.739049 0.356534 -1.137949 0.003154 -0.046616 -0.005016 0.046991 -0.028713 0.046524 0.045616 0.075797 0.004785 -0.088601 0.019394 0.069208 9.531345 8.235877 -2.237669 -4.112084 7.865555 3.484852 12.492602 0.000013 192 O -0.305978 7.989861 14.436205 -0.608153 30.527812 0.47873358E+03 0.11165492E+05 7.660105 6.661319 0.551533 2.212587 0.998913 27.683058 71.381859 0.755552 0.347582 -1.149670 0.037253 0.019760 -0.010244 0.043396 0.014599 0.054690 -0.020465 0.035113 -0.080449 -0.069408 0.005422 0.063985 8.782130 7.227059 0.614065 -3.380943 7.084789 -2.163773 12.034541 0.000248 193 O 2.108798 5.085964 11.010988 -0.589625 35.113224 0.52715556E+03 0.12629688E+05 8.457179 7.067310 0.343114 2.150739 0.998121 27.895861 73.569264 0.719534 0.355305 -1.140194 0.024991 0.021757 -0.050310 0.060241 0.007751 0.047637 -0.029659 -0.001646 -0.097348 -0.071601 0.023372 0.048229 9.444971 6.312221 -1.936295 -0.660299 15.219256 -1.526240 6.803438 -0.000172 194 O 3.012187 6.055194 9.288830 -0.542700 39.620213 0.53940560E+03 0.12977899E+05 9.279837 7.201695 0.216377 2.128887 0.996917 27.204772 71.542885 0.706044 0.360566 -1.137737 0.001166 -0.014788 0.010709 0.018296 0.016470 0.003319 0.015112 0.143262 0.089489 -0.090203 0.030731 0.059472 11.189189 9.717434 -3.895617 -5.256017 10.001315 4.657572 13.848818 -0.000841 195 O -1.256675 10.717168 1.547077 -0.575292 32.642821 0.45918547E+03 0.10636014E+05 8.084679 6.600173 0.305067 2.147139 0.998996 27.065072 70.354932 0.743296 0.355757 -1.138980 -0.041530 -0.004813 0.005169 0.042126 -0.038814 -0.033754 -0.054726 -0.048390 0.001835 -0.085871 0.016550 0.069320 9.415926 8.646765 -2.110522 -4.128863 7.301755 3.306746 12.299257 0.000021 196 O 15.592748 10.505095 1.480228 -0.611223 30.853223 0.48473944E+03 0.11343533E+05 7.723079 6.709889 0.536523 2.206331 0.998911 27.791071 71.835897 0.751471 0.348300 -1.148807 0.014296 0.041808 0.008407 0.044977 0.005416 0.030750 -0.048831 -0.044713 -0.081844 -0.068637 0.004586 0.064052 8.851654 6.916997 0.531581 1.496131 7.503454 3.766177 12.134513 0.000226 197 O 12.286161 12.330019 4.905445 -0.594928 35.820418 0.53793787E+03 0.12964193E+05 8.600765 7.159471 0.305211 2.135660 0.997978 28.126728 74.599426 0.711266 0.357323 -1.137634 0.016932 0.033880 0.048184 0.061288 0.005759 0.037638 -0.042525 -0.001119 -0.089705 -0.070382 0.020569 0.049813 9.657856 16.092201 -0.184886 1.378424 5.968699 0.949174 6.912669 0.000090 198 O -5.873612 13.399676 6.627603 -0.544250 40.072932 0.54483222E+03 0.13146390E+05 9.367049 7.248446 0.200483 2.122824 0.996888 27.294547 71.973607 0.701947 0.361625 -1.136464 -0.015074 -0.000236 -0.011679 0.019070 -0.011362 -0.014278 -0.007418 -0.145634 0.090979 -0.090678 0.030736 0.059941 11.333084 11.620702 -3.631770 -5.687794 8.354776 4.337514 14.023774 -0.000819 199 O -2.308883 7.885793 1.547077 -0.576233 33.047892 0.46507752E+03 0.10810777E+05 8.162867 6.649636 0.287331 2.139104 0.998992 27.192578 70.895274 0.739048 0.356535 -1.137949 0.046377 0.005678 0.005016 0.046992 -0.040691 0.036043 0.054280 -0.049193 0.004785 -0.088602 0.019394 0.069208 9.531351 8.706055 -2.147555 4.196612 7.395388 -3.382593 12.492610 0.000014 200 O -0.216706 8.097868 1.480228 -0.608153 30.527845 0.47873415E+03 0.11165510E+05 7.660113 6.661326 0.551533 2.212587 0.998913 27.683059 71.381891 0.755551 0.347583 -1.149670 -0.012394 -0.040307 0.010245 0.043396 0.007073 -0.030394 0.049860 -0.043421 -0.080448 -0.069408 0.005422 0.063986 8.782141 6.862788 0.544247 -1.488669 7.449077 -3.727816 12.034557 0.000248 201 O 3.089833 6.272886 4.905445 -0.589625 35.113283 0.52715685E+03 0.12629727E+05 8.457191 7.067321 0.343112 2.150739 0.998121 27.895874 73.569331 0.719533 0.355305 -1.140194 -0.016664 -0.028640 0.050310 0.060241 0.007506 -0.038096 0.041203 -0.004202 -0.097348 -0.071601 0.023372 0.048229 9.444985 15.619607 -0.152403 -1.374660 5.911901 -0.935794 6.803446 -0.000173 202 O 2.307982 5.203200 6.627603 -0.542699 39.620212 0.53940540E+03 0.12977893E+05 9.279837 7.201694 0.216376 2.128887 0.996917 27.204772 71.542887 0.706044 0.360566 -1.137737 0.014743 0.001638 -0.010709 0.018296 -0.011183 0.014217 0.006105 -0.145289 0.089489 -0.090203 0.030731 0.059473 11.189190 11.431646 -3.567063 5.563698 8.287100 -4.285323 13.848823 -0.000841 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.876480 The total net atomic charge of the unit cell is 0.000006 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= 778346 The rms potential error without charges in kcal/mol is= 11.86923 The rms potential error with partial charges in kcal/mol is= 3.08460 The RRMSE value at monopole order= 0.25988 The rms potential error with partial charges and cloud penetration in kcal/mol is= 3.08669 The RRMSE value at monopole order with cloud penetration is= 0.26006 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.64642 The RRMSE value at dipole order= 0.05446 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.64494 The RRMSE value at dipole order with cloud penetration= 0.05434 ****************************************************** 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.