96 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.311000 0.000000 0.000000 }, { -0.406977 14.043104 0.000000 }, { -5.247978 -6.575176 11.416066 }] Mn 8.626525 7.788644 2.389839 1.013323 Mn -1.970480 -0.320716 9.026227 1.013777 Mn 5.952011 7.021552 0.000000 1.148700 Mn -0.203489 7.021552 0.000000 0.869155 Ge 3.213057 -4.143409 9.907433 0.750292 Ge 0.365401 9.271202 7.461769 0.778512 Ge 1.789838 6.658005 9.247128 0.764313 Ge 3.719275 8.435477 6.906377 0.780376 Ge 3.442988 11.611337 1.508633 0.750294 Ge 6.290644 -1.803274 3.954297 0.778509 Ge 4.866207 0.809923 2.168938 0.764311 Ge 2.936770 -0.967549 4.509689 0.780376 H 9.678872 3.451265 0.327641 0.154210 H 8.155789 3.798973 0.474908 0.165766 H 3.236131 -1.275347 9.960518 0.152220 H 4.775355 -1.439515 10.233362 0.120729 H -0.768531 -2.925554 7.083669 0.155875 H -1.996901 9.790850 7.182989 0.159651 H -1.993296 10.910247 5.032202 0.142624 H -0.530347 10.379086 4.862103 0.132350 H 1.478083 4.246025 9.322359 0.160705 H 0.565952 4.907999 10.413735 0.144963 H 3.361664 4.648305 10.703703 0.140006 H 7.654200 11.790409 0.390429 0.142774 H 5.864952 7.924246 5.900965 0.163279 H 5.320893 9.256617 5.282214 0.150128 H 4.443551 6.685232 4.543594 0.146140 H 3.827742 8.000028 3.960233 0.130411 H -3.022827 4.016663 11.088425 0.154210 H -1.499744 3.668955 10.941158 0.165768 H 3.419914 8.743275 1.455548 0.152218 H 1.880690 8.907443 1.182704 0.120728 H 7.424576 10.393482 4.332397 0.155876 H 8.652946 -2.322922 4.233077 0.159651 H 8.649341 -3.442319 6.383864 0.142625 H 7.186392 -2.911158 6.553963 0.132350 H 5.177962 3.221903 2.093707 0.160704 H 6.090093 2.559929 1.002331 0.144962 H 3.294381 2.819623 0.712363 0.140006 H -0.998155 -4.322481 11.025637 0.142774 H 0.791093 -0.456318 5.515101 0.163279 H 1.335152 -1.788689 6.133852 0.150129 H 2.212494 0.782696 6.872472 0.146137 H 2.828303 -0.532100 7.455833 0.130408 C 3.641724 -2.836040 11.258524 -0.412505 C 3.898109 -1.454251 10.646623 -0.315961 C 9.070814 6.177097 0.293393 0.698442 C -0.804399 -3.846584 6.783426 -0.420291 C -1.387855 10.193024 5.275364 -0.294777 C -1.925365 8.888091 4.710269 0.655821 C 1.452721 4.917264 10.022164 -0.417758 C 2.474611 4.567810 11.087283 -0.305028 C 7.571602 9.746919 0.259145 0.690322 C 5.075504 8.351573 5.534509 -0.414456 C 4.645141 7.600942 4.294724 -0.302594 C 5.672225 7.579877 3.163392 0.694446 C 3.014321 10.303968 0.157542 -0.412505 C 2.757936 8.922179 0.769443 -0.315956 C -2.414769 1.290831 11.122673 0.698438 C 7.460444 11.314512 4.632640 -0.420293 C 8.043900 -2.725096 6.140702 -0.294774 C 8.581410 -1.420163 6.705797 0.655827 C 5.203324 2.550664 1.393902 -0.417760 C 4.181434 2.900118 0.328783 -0.305023 C -0.915557 -2.278991 11.156921 0.690325 C 1.580541 -0.883645 5.881557 -0.414454 C 2.010904 -0.133014 7.121342 -0.302578 C 0.983820 -0.111949 8.252674 0.694450 S 1.382895 -3.350402 9.025542 -0.439767 S 4.881736 -4.197565 8.454168 -0.461755 S 2.876458 -6.079005 10.919353 -0.452002 S 1.878016 9.131047 5.850848 -0.467645 S -0.116126 7.281559 8.296398 -0.419758 S 3.441862 6.398029 7.771829 -0.484046 S 5.273150 10.818330 2.390524 -0.439778 S 1.774309 11.665493 2.961898 -0.461758 S 3.779587 13.546933 0.496713 -0.451998 S 4.778029 -1.663119 5.565218 -0.467640 S 6.772171 0.186369 3.119668 -0.419756 S 3.214183 1.069899 3.644237 -0.484044 O 7.937565 6.392651 0.813966 -0.550755 O 10.073606 6.813214 0.705513 -0.572997 O 9.983610 8.930139 3.522998 -0.609200 O -1.900676 7.860950 5.413498 -0.569607 O 8.424347 9.457998 1.148456 -0.578150 O 1.400287 2.456416 11.266516 -0.564023 O 6.859028 7.903296 3.479617 -0.560784 O 5.273206 7.228020 2.048042 -0.582983 O -1.281520 1.075277 10.602100 -0.550758 O -3.417561 0.654714 10.710553 -0.573009 O -3.327565 -1.462211 7.893068 -0.609154 O 8.556721 -0.393022 6.002568 -0.569612 O -1.768302 -1.990070 10.267610 -0.578172 O 5.255758 5.011512 0.149550 -0.564029 O -0.202983 -0.435368 7.936449 -0.560776 O 1.382839 0.239908 9.368024 -0.582989 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 8.626525 7.788644 2.389839 1.013323 161.346095 0.38276359E+04 0.14541301E+06 23.517846 19.721579 -0.024570 1.785595 0.999766 54.888272 162.799586 0.423106 0.381052 -1.159878 0.016235 0.033190 0.020368 0.042190 0.007494 -0.076858 0.019284 -0.166313 -0.075211 -0.129380 0.030523 0.098856 27.999883 27.437915 -0.059954 3.381612 22.928571 9.943664 33.633163 4.664538 2 Mn -1.970480 -0.320716 9.026227 1.013777 161.311599 0.38265814E+04 0.14536238E+06 23.514342 19.718660 -0.024389 1.785688 0.999766 54.882179 162.773571 0.423146 0.381044 -1.159888 -0.016231 -0.033236 -0.020322 0.042202 0.007532 -0.076872 0.019355 -0.166156 -0.075148 -0.129354 0.030561 0.098793 27.995707 27.433643 -0.059894 3.380879 22.925238 9.942077 33.628240 4.664290 3 Mn 5.952011 7.021552 0.000000 1.148700 130.974277 0.26121711E+04 0.90674730E+05 21.796501 17.427326 0.128920 1.853242 0.999745 51.327207 148.054482 0.404697 0.436005 -1.115556 -0.000003 -0.000000 -0.000002 0.000004 -0.062863 -0.040380 -0.066280 0.005162 -0.055905 -0.114474 0.036883 0.077591 27.030394 25.383148 3.272859 1.498967 29.616903 7.917396 26.091131 4.527183 4 Mn -0.203489 7.021552 0.000000 0.869155 227.432881 0.48609202E+04 0.19532391E+06 29.482510 22.564173 -0.129059 1.742145 0.999972 57.268371 172.623910 0.388077 0.392782 -1.155322 0.000004 -0.000005 -0.000004 0.000007 -0.033575 -0.256930 0.275634 -0.342969 -0.971690 -0.528977 0.061165 0.467812 37.833917 74.110847 8.847597 -6.860675 20.079139 1.154183 19.311765 4.423918 5 Ge 3.213057 -4.143409 9.907433 0.750292 137.510325 0.37316655E+04 0.14222440E+06 19.370455 17.585716 0.365620 1.818357 0.999088 69.195912 212.093882 0.517114 0.310777 -1.208900 0.027782 0.034705 0.041038 0.060501 -0.011141 -0.012977 -0.046295 0.034990 -0.048654 -0.062537 0.028827 0.033710 21.289072 17.314283 1.570482 -1.453977 26.182227 2.531286 20.370706 0.000214 6 Ge 0.365401 9.271202 7.461769 0.778512 129.837033 0.35006625E+04 0.13158717E+06 19.465911 17.804630 0.319863 1.810626 0.998937 68.544158 210.112609 0.479839 0.339584 -1.179874 -0.053336 -0.009611 -0.035464 0.064767 0.069127 -0.041376 0.059663 -0.059934 0.167993 -0.128487 0.033939 0.094548 21.321922 22.024743 -2.639018 3.249015 19.448273 -2.550716 22.492751 0.000093 7 Ge 1.789838 6.658005 9.247128 0.764313 145.845205 0.38865320E+04 0.14963158E+06 20.293929 18.035725 0.320238 1.807067 0.998834 69.269778 213.355516 0.506884 0.313860 -1.205990 0.005445 -0.050630 0.026546 0.057426 -0.023672 0.011808 0.053767 0.107930 0.117325 -0.100229 0.039364 0.060866 23.181241 16.411176 0.499506 -2.028112 29.397119 -9.539445 23.735430 0.000260 8 Ge 3.719275 8.435477 6.906377 0.780376 142.519498 0.38399597E+04 0.14740444E+06 19.949623 17.923628 0.328466 1.812780 0.998787 68.767400 211.547487 0.508588 0.313730 -1.206027 0.039163 -0.005318 -0.029957 0.049593 0.004135 0.075553 0.010762 -0.080580 -0.057245 -0.100815 0.039696 0.061119 22.255413 20.724516 0.092196 -7.793347 18.019755 -0.970386 28.021967 0.000033 9 Ge 3.442988 11.611337 1.508633 0.750294 137.510202 0.37316592E+04 0.14222409E+06 19.370445 17.585700 0.365621 1.818358 0.999088 69.195854 212.093652 0.517114 0.310777 -1.208900 -0.027780 -0.034705 -0.041035 0.060498 -0.011142 -0.012975 -0.046296 0.034994 -0.048652 -0.062538 0.028829 0.033709 21.289074 17.314275 1.570487 -1.453972 26.182241 2.531301 20.370705 0.000214 10 Ge 6.290644 -1.803274 3.954297 0.778509 129.837250 0.35006668E+04 0.13158739E+06 19.465946 17.804651 0.319860 1.810625 0.998937 68.544256 210.112983 0.479839 0.339584 -1.179874 0.053334 0.009614 0.035464 0.064767 0.069128 -0.041371 0.059664 -0.059933 0.168002 -0.128486 0.033936 0.094550 21.321976 22.024819 -2.639012 3.249049 19.448292 -2.550704 22.492818 0.000092 11 Ge 4.866207 0.809923 2.168938 0.764311 145.845495 0.38865386E+04 0.14963191E+06 20.293959 18.035741 0.320239 1.807066 0.998834 69.269843 213.355775 0.506884 0.313860 -1.205990 -0.005446 0.050630 -0.026546 0.057426 -0.023674 0.011809 0.053766 0.107933 0.117327 -0.100230 0.039365 0.060865 23.181295 16.411203 0.499503 -2.028112 29.397200 -9.539487 23.735483 0.000260 12 Ge 2.936770 -0.967549 4.509689 0.780376 142.519536 0.38399587E+04 0.14740439E+06 19.949628 17.923625 0.328468 1.812781 0.998787 68.767386 211.547406 0.508588 0.313730 -1.206027 -0.039163 0.005319 0.029957 0.049593 0.004135 0.075555 0.010762 -0.080581 -0.057243 -0.100818 0.039697 0.061120 22.255435 20.724543 0.092193 -7.793372 18.019759 -0.970381 28.022002 0.000032 13 H 9.678872 3.451265 0.327641 0.154210 1.000508 0.75538636E+01 0.71974443E+02 1.578443 1.549991 -0.639061 2.586316 0.999993 3.035951 7.958719 0.538985 1.192670 -0.732827 0.023363 -0.006235 0.013934 0.027908 -0.000791 0.000584 -0.007859 0.003246 -0.012212 -0.010002 0.003337 0.006665 1.580658 1.811070 -0.208959 0.227210 1.498643 -0.126067 1.432262 0.000018 14 H 8.155789 3.798973 0.474908 0.165766 0.954910 0.72541730E+01 0.69852511E+02 1.645180 1.608281 -0.920590 2.465190 0.998342 3.324585 9.373721 0.475712 1.337111 -0.697605 -0.020458 0.007353 0.020695 0.030015 -0.002464 -0.005682 -0.006314 -0.000369 0.013606 -0.009765 0.000173 0.009592 1.658961 1.901457 0.045702 -0.350232 1.500324 -0.015636 1.575102 -0.000335 15 H 3.236131 -1.275347 9.960518 0.152220 0.929530 0.69574312E+01 0.67371570E+02 1.702772 1.639071 -1.324491 2.262458 0.993861 3.768207 11.227632 0.436818 1.448030 -0.672959 -0.020015 -0.001779 -0.018891 0.027580 0.001728 -0.001139 -0.005849 0.001245 0.011095 -0.006169 -0.001454 0.007622 1.737849 1.863197 -0.110923 0.455240 1.471399 -0.058465 1.878951 0.000296 16 H 4.775355 -1.439515 10.233362 0.120729 1.116828 0.86211990E+01 0.86567627E+02 1.810026 1.737349 -0.985788 2.399699 0.997466 3.654967 10.479834 0.464601 1.312919 -0.701686 0.017542 -0.013218 -0.013747 0.025912 -0.006507 -0.004062 -0.002731 0.004550 -0.004766 -0.008998 0.000943 0.008055 1.850956 2.333443 0.019854 -0.343914 1.541375 0.065513 1.678049 0.001852 17 H -0.768531 -2.925554 7.083669 0.155875 0.855062 0.62570766E+01 0.58970476E+02 1.608954 1.554550 -1.222641 2.316592 0.993958 3.618129 10.615835 0.448718 1.448336 -0.673303 -0.007482 0.028270 0.002505 0.029351 -0.000952 0.001441 -0.000716 -0.008867 0.018779 -0.007796 0.001261 0.006535 1.644605 1.440100 0.160588 0.098183 1.949812 0.333189 1.543903 -0.000401 18 H -1.996901 9.790850 7.182989 0.159651 1.062507 0.84843064E+01 0.84781010E+02 1.757186 1.732897 -1.006012 2.419699 0.997495 3.421186 9.758735 0.461810 1.327273 -0.700374 -0.027645 -0.011335 0.005328 0.030350 0.006472 -0.004670 -0.004875 0.006473 0.017415 -0.010355 -0.001364 0.011719 1.761714 1.963661 0.200855 -0.135086 1.621791 -0.090677 1.699689 -0.000115 19 H -1.993296 10.910247 5.032202 0.142624 0.954205 0.70655691E+01 0.67290718E+02 1.617915 1.564296 -0.738098 2.538289 0.999413 3.302548 9.127246 0.495195 1.298740 -0.705824 -0.018664 0.019958 -0.001511 0.027367 -0.007206 0.003121 0.000563 -0.004003 0.002240 -0.008708 0.001267 0.007441 1.646537 1.905209 -0.362732 0.162013 1.618772 -0.052276 1.415631 -0.000218 20 H -0.530347 10.379086 4.862103 0.132350 0.955386 0.70859142E+01 0.68359599E+02 1.683807 1.614644 -0.986057 2.409367 0.996325 3.643950 10.546757 0.460165 1.379714 -0.686825 0.025145 0.004442 -0.005451 0.026110 0.001259 -0.004407 0.000752 0.007351 0.005636 -0.005257 -0.001494 0.006752 1.725903 2.237177 0.169436 -0.243466 1.412817 0.009133 1.527717 0.000075 21 H 1.478083 4.246025 9.322359 0.160705 0.952469 0.72068152E+01 0.68474670E+02 1.576681 1.552425 -0.714902 2.558061 0.999849 3.120600 8.411271 0.514056 1.254033 -0.717250 0.005160 -0.027023 -0.014507 0.031101 -0.005460 0.003573 0.009068 0.007040 0.001668 -0.013476 0.005632 0.007844 1.578602 1.322298 -0.027129 -0.038294 1.664405 0.248787 1.749103 -0.000098 22 H 0.565952 4.907999 10.413735 0.144963 0.977823 0.75480332E+01 0.74276097E+02 1.729118 1.682843 -1.311467 2.262507 0.992851 3.788953 11.222640 0.442391 1.406969 -0.680723 -0.020508 -0.007036 0.014442 0.026051 0.000800 0.005247 -0.000790 0.019360 0.006256 -0.010843 -0.000709 0.011552 1.745021 2.102467 -0.030357 -0.304385 1.533881 -0.057659 1.598715 -0.000057 23 H 3.361664 4.648305 10.703703 0.140006 1.137264 0.89642877E+01 0.90162654E+02 1.797812 1.749020 -0.776658 2.517751 0.999052 3.364223 9.402405 0.475872 1.279690 -0.711935 0.021758 0.003475 -0.016252 0.027379 -0.001820 -0.000633 0.002283 0.014916 0.006466 -0.009180 0.002393 0.006787 1.808851 2.158144 0.074409 -0.322315 1.590556 -0.129002 1.677853 0.000196 24 H 7.654200 11.790409 0.390429 0.142774 1.101662 0.87740073E+01 0.89215076E+02 1.850319 1.798349 -1.275038 2.285443 0.993111 3.747304 11.104402 0.435798 1.382232 -0.687088 -0.004280 0.023184 0.017696 0.029478 -0.004328 0.010621 0.006064 -0.005455 0.017362 -0.015152 0.002220 0.012931 1.872211 1.509005 -0.069990 -0.062429 2.070826 0.346872 2.036803 0.000202 25 H 5.864952 7.924246 5.900965 0.163279 0.985485 0.75910550E+01 0.73014105E+02 1.614373 1.595368 -0.695777 2.570564 0.999954 3.111071 8.416701 0.506466 1.257335 -0.717309 0.027249 -0.017408 0.001857 0.032389 -0.003227 0.010258 0.001936 -0.007041 -0.013860 -0.013958 0.005684 0.008273 1.612261 1.732291 -0.168389 0.194568 1.509033 -0.107420 1.595460 -0.000146 26 H 5.320893 9.256617 5.282214 0.150128 0.874005 0.65603065E+01 0.62784771E+02 1.647408 1.602343 -1.377499 2.236264 0.991779 3.824185 11.437641 0.436072 1.467634 -0.668721 0.012016 0.019562 -0.014380 0.027090 0.008514 0.005023 0.001160 -0.003714 -0.003239 -0.009516 -0.001198 0.010714 1.669105 1.470905 0.221005 -0.049179 2.069591 -0.071515 1.466819 -0.000050 27 H 4.443551 6.685232 4.543594 0.146140 1.017263 0.77337352E+01 0.74671050E+02 1.641536 1.602342 -0.645426 2.583627 0.999942 3.177297 8.588785 0.509555 1.244951 -0.719689 -0.001801 -0.025138 0.015482 0.029577 -0.000568 0.004487 -0.000197 -0.016216 -0.003277 -0.009868 0.001180 0.008689 1.649629 1.384965 0.147603 -0.092363 2.045496 -0.176028 1.518427 0.000277 28 H 3.827742 8.000028 3.960233 0.130411 1.103235 0.88267345E+01 0.89667462E+02 1.833152 1.788605 -1.190070 2.315732 0.994195 3.751538 11.023858 0.443620 1.359127 -0.691669 -0.022078 0.016951 -0.003450 0.028048 -0.006776 0.009281 0.004475 0.003775 0.003499 -0.013721 0.002927 0.010794 1.845620 2.125279 -0.318940 0.165465 1.637491 -0.080234 1.774091 0.000249 29 H -3.022827 4.016663 11.088425 0.154210 1.000506 0.75538441E+01 0.71974218E+02 1.578442 1.549990 -0.639060 2.586317 0.999993 3.035947 7.958709 0.538984 1.192672 -0.732826 -0.023362 0.006235 -0.013934 0.027908 -0.000791 0.000584 -0.007859 0.003246 -0.012212 -0.010002 0.003337 0.006665 1.580657 1.811068 -0.208959 0.227209 1.498642 -0.126067 1.432260 0.000018 30 H -1.499744 3.668955 10.941158 0.165768 0.954904 0.72541170E+01 0.69851868E+02 1.645176 1.608278 -0.920581 2.465196 0.998342 3.324575 9.373700 0.475711 1.337116 -0.697604 0.020458 -0.007353 -0.020696 0.030015 -0.002464 -0.005682 -0.006314 -0.000369 0.013606 -0.009765 0.000173 0.009592 1.658957 1.901452 0.045702 -0.350231 1.500322 -0.015635 1.575099 -0.000335 31 H 3.419914 8.743275 1.455548 0.152218 0.929531 0.69574398E+01 0.67371653E+02 1.702771 1.639070 -1.324481 2.262462 0.993861 3.768206 11.227617 0.436819 1.448028 -0.672959 0.020015 0.001778 0.018891 0.027580 0.001728 -0.001139 -0.005849 0.001244 0.011094 -0.006169 -0.001454 0.007622 1.737849 1.863195 -0.110922 0.455240 1.471399 -0.058464 1.878952 0.000296 32 H 1.880690 8.907443 1.182704 0.120728 1.116836 0.86212725E+01 0.86568554E+02 1.810034 1.737356 -0.985797 2.399693 0.997466 3.654983 10.479893 0.464600 1.312918 -0.701686 -0.017541 0.013218 0.013746 0.025911 -0.006507 -0.004061 -0.002731 0.004549 -0.004766 -0.008998 0.000943 0.008054 1.850964 2.333453 0.019853 -0.343918 1.541382 0.065515 1.678058 0.001851 33 H 7.424576 10.393482 4.332397 0.155876 0.855054 0.62569947E+01 0.58969458E+02 1.608939 1.554537 -1.222606 2.316609 0.993958 3.618091 10.615670 0.448722 1.448329 -0.673305 0.007482 -0.028270 -0.002505 0.029351 -0.000953 0.001441 -0.000715 -0.008868 0.018779 -0.007797 0.001262 0.006535 1.644589 1.440088 0.160586 0.098181 1.949791 0.333184 1.543889 -0.000403 34 H 8.652946 -2.322922 4.233077 0.159651 1.062505 0.84842846E+01 0.84780717E+02 1.757181 1.732893 -1.006012 2.419699 0.997495 3.421185 9.758720 0.461812 1.327270 -0.700375 0.027645 0.011335 -0.005328 0.030350 0.006473 -0.004669 -0.004875 0.006473 0.017414 -0.010355 -0.001364 0.011719 1.761709 1.963656 0.200853 -0.135084 1.621787 -0.090676 1.699686 -0.000116 35 H 8.649341 -3.442319 6.383864 0.142625 0.954205 0.70655684E+01 0.67290726E+02 1.617917 1.564298 -0.738104 2.538288 0.999413 3.302546 9.127249 0.495193 1.298743 -0.705824 0.018665 -0.019957 0.001513 0.027367 -0.007206 0.003121 0.000563 -0.004002 0.002242 -0.008708 0.001267 0.007441 1.646539 1.905211 -0.362732 0.162013 1.618775 -0.052276 1.415632 -0.000218 36 H 7.186392 -2.911158 6.553963 0.132350 0.955381 0.70858710E+01 0.68359060E+02 1.683801 1.614638 -0.986048 2.409372 0.996325 3.643937 10.546701 0.460166 1.379713 -0.686826 -0.025145 -0.004441 0.005452 0.026110 0.001259 -0.004407 0.000752 0.007351 0.005638 -0.005258 -0.001494 0.006751 1.725897 2.237169 0.169436 -0.243465 1.412812 0.009133 1.527711 0.000075 37 H 5.177962 3.221903 2.093707 0.160704 0.952479 0.72069061E+01 0.68475755E+02 1.576691 1.552434 -0.714914 2.558054 0.999849 3.120618 8.411335 0.514055 1.254033 -0.717250 -0.005161 0.027022 0.014507 0.031101 -0.005461 0.003573 0.009068 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0.74672295E+02 1.641546 1.602351 -0.645424 2.583625 0.999942 3.177317 8.588850 0.509554 1.244949 -0.719689 0.001801 0.025138 -0.015482 0.029577 -0.000569 0.004487 -0.000197 -0.016216 -0.003277 -0.009868 0.001179 0.008689 1.649641 1.384973 0.147605 -0.092364 2.045511 -0.176031 1.518437 0.000277 44 H 2.828303 -0.532100 7.455833 0.130408 1.103248 0.88268538E+01 0.89668951E+02 1.833163 1.788615 -1.190070 2.315730 0.994195 3.751560 11.023929 0.443620 1.359123 -0.691670 0.022078 -0.016951 0.003450 0.028048 -0.006776 0.009281 0.004475 0.003775 0.003500 -0.013720 0.002927 0.010794 1.845632 2.125295 -0.318945 0.165466 1.637500 -0.080235 1.774101 0.000249 45 C 3.641724 -2.836040 11.258524 -0.412505 30.181173 0.52748544E+03 0.12998916E+05 8.365036 7.552008 0.020608 1.975214 0.996540 32.233424 94.482958 0.613005 0.405458 -1.072674 0.016696 0.101365 -0.045314 0.112281 -0.000252 -0.007695 -0.057730 -0.058981 -0.038009 -0.052506 -0.021857 0.074362 8.977450 7.387982 0.879584 -0.018155 12.220112 0.638247 7.324257 0.001181 46 C 3.898109 -1.454251 10.646623 -0.315961 30.665930 0.47503968E+03 0.11496499E+05 8.667106 7.280046 -0.329731 1.876321 0.996946 31.291809 93.327553 0.604924 0.418379 -1.055729 -0.032404 -0.122840 0.038467 0.132738 -0.006283 -0.025162 -0.032884 -0.031745 -0.034337 -0.048112 0.004872 0.043241 9.799560 7.864175 0.683344 0.097041 12.511800 2.704672 9.022704 0.000952 47 C 9.070814 6.177097 0.293393 0.698442 21.455061 0.22579308E+03 0.45760297E+04 7.321753 5.441419 -0.044305 2.069565 0.999720 21.037030 59.035335 0.614586 0.491751 -1.005337 -0.009353 0.032261 0.046028 0.056980 -0.010779 0.031786 -0.092854 -0.099664 0.038705 -0.080637 -0.046167 0.126804 8.770502 9.995353 0.890467 -0.103594 8.997606 4.070565 7.318547 0.027048 48 C -0.804399 -3.846584 6.783426 -0.420291 32.967123 0.56802148E+03 0.14284438E+05 8.895941 7.832359 -0.168051 1.906380 0.996329 33.172545 98.791501 0.601390 0.404997 -1.071095 -0.014707 -0.005522 -0.114394 0.115468 -0.010345 0.002370 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33.112237 98.544203 0.600619 0.407503 -1.068870 0.074231 -0.033329 0.078199 0.112855 -0.017889 0.037793 0.002888 0.039681 0.030518 -0.040207 -0.011763 0.051970 10.028053 7.834862 -0.598291 0.614593 11.959300 -3.718404 10.289996 0.000704 52 C 2.474611 4.567810 11.087283 -0.305028 30.323356 0.45596773E+03 0.10926625E+05 8.588647 7.104640 -0.264500 1.897629 0.997230 31.077246 92.346283 0.615705 0.415127 -1.057388 -0.078460 0.019467 -0.083911 0.116516 -0.013685 0.042023 0.017473 0.054026 0.067344 -0.053899 -0.007508 0.061407 9.916859 7.185986 -0.561423 0.737077 13.104135 -3.909243 9.460455 -0.000095 53 C 7.571602 9.746919 0.259145 0.690322 21.031508 0.23013649E+03 0.46695272E+04 7.092252 5.424815 -0.014786 2.066435 0.999141 21.205601 58.848965 0.629511 0.479530 -1.015321 -0.009458 -0.030910 0.012618 0.034700 -0.032061 -0.048995 0.037335 0.049439 0.114415 -0.062056 -0.029272 0.091328 8.287414 7.093617 0.859570 2.354157 10.548621 -2.178042 7.220005 0.012580 54 C 5.075504 8.351573 5.534509 -0.414456 33.026788 0.55494002E+03 0.13875879E+05 8.937668 7.761469 -0.168821 1.910300 0.996319 32.865948 97.632484 0.601753 0.407074 -1.069614 -0.026992 -0.062186 -0.097121 0.118440 0.006791 0.028513 0.029940 -0.012935 0.035409 -0.036107 -0.012344 0.048451 10.024273 8.482911 0.225332 -2.076581 8.163816 1.855627 13.426091 -0.000080 55 C 4.645141 7.600942 4.294724 -0.302594 30.362204 0.45660468E+03 0.10925345E+05 8.571833 7.103324 -0.229261 1.908309 0.997385 30.885883 91.152118 0.617728 0.414395 -1.059827 0.047073 0.054361 0.101585 0.124461 -0.004163 0.045473 0.027766 -0.024434 0.017497 -0.057954 0.006353 0.051601 9.867710 8.427965 -0.340506 -2.904853 7.336597 1.959229 13.838570 -0.001984 56 C 5.672225 7.579877 3.163392 0.694446 21.302576 0.23127526E+03 0.46927281E+04 7.126398 5.429541 -0.024465 2.064076 0.999109 21.117285 58.372565 0.631512 0.478001 -1.017366 0.031847 -0.002257 -0.024779 0.040414 -0.018121 0.014572 -0.019844 -0.138227 -0.098060 -0.060790 -0.030768 0.091558 8.344380 8.686091 0.721747 -1.048126 4.809470 2.072827 11.537578 0.013217 57 C 3.014321 10.303968 0.157542 -0.412505 30.181162 0.52748494E+03 0.12998899E+05 8.365034 7.552003 0.020615 1.975217 0.996540 32.233386 94.482801 0.613005 0.405458 -1.072674 -0.016696 -0.101366 0.045311 0.112281 -0.000252 -0.007694 -0.057728 -0.058982 -0.038005 -0.052503 -0.021858 0.074361 8.977455 7.387968 0.879585 -0.018153 12.220146 0.638263 7.324251 0.001184 58 C 2.757936 8.922179 0.769443 -0.315956 30.665836 0.47503696E+03 0.11496419E+05 8.667092 7.280024 -0.329733 1.876321 0.996946 31.291756 93.327403 0.604925 0.418379 -1.055729 0.032404 0.122838 -0.038469 0.132737 -0.006283 -0.025161 -0.032886 -0.031745 -0.034340 -0.048113 0.004870 0.043243 9.799557 7.864148 0.683336 0.097033 12.511809 2.704707 9.022714 0.000950 59 C -2.414769 1.290831 11.122673 0.698438 21.455413 0.22579704E+03 0.45761430E+04 7.321886 5.441502 -0.044372 2.069538 0.999720 21.037424 59.037203 0.614574 0.491757 -1.005330 0.009352 -0.032260 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-0.915557 -2.278991 11.156921 0.690325 21.031503 0.23013639E+03 0.46695296E+04 7.092269 5.424826 -0.014835 2.066419 0.999141 21.205671 58.849378 0.629507 0.479532 -1.015319 0.009458 0.030909 -0.012619 0.034700 -0.032060 -0.048998 0.037338 0.049437 0.114412 -0.062055 -0.029275 0.091331 8.287438 7.093625 0.859564 2.354158 10.548661 -2.178058 7.220029 0.012579 66 C 1.580541 -0.883645 5.881557 -0.414454 33.026753 0.55493891E+03 0.13875842E+05 8.937661 7.761459 -0.168816 1.910302 0.996318 32.865889 97.632237 0.601754 0.407074 -1.069614 0.026989 0.062186 0.097122 0.118441 0.006791 0.028509 0.029938 -0.012931 0.035408 -0.036102 -0.012345 0.048447 10.024275 8.482915 0.225321 -2.076606 8.163801 1.855631 13.426109 -0.000075 67 C 2.010904 -0.133014 7.121342 -0.302578 30.361987 0.45659962E+03 0.10925198E+05 8.571803 7.103288 -0.229258 1.908312 0.997385 30.885745 91.151709 0.617729 0.414395 -1.059826 -0.047077 -0.054362 -0.101582 0.124461 -0.004163 0.045472 0.027764 -0.024433 0.017493 -0.057952 0.006354 0.051598 9.867688 8.427981 -0.340506 -2.904873 7.336566 1.959205 13.838516 -0.001995 68 C 0.983820 -0.111949 8.252674 0.694450 21.302772 0.23127753E+03 0.46927969E+04 7.126489 5.429600 -0.024557 2.064044 0.999109 21.117535 58.373860 0.631501 0.478006 -1.017361 -0.031846 0.002256 0.024779 0.040414 -0.018121 0.014570 -0.019844 -0.138236 -0.098050 -0.060793 -0.030768 0.091561 8.344495 8.686204 0.721751 -1.048167 4.809532 2.072859 11.537749 0.013210 69 S 1.382895 -3.350402 9.025542 -0.439767 171.225391 0.58127824E+04 0.24487187E+06 20.970835 20.758691 0.901319 1.927647 0.997251 79.025259 245.928604 0.523003 0.278001 -1.256399 -0.150414 0.205254 0.066152 0.262925 -0.069687 0.191968 0.117754 0.115030 -0.027494 -0.258146 0.034387 0.223759 21.736464 20.052565 -2.050512 3.226449 21.875533 4.071540 23.281294 -0.000563 70 S 4.881736 -4.197565 8.454168 -0.461755 156.980103 0.49292360E+04 0.20103126E+06 20.123361 19.315637 0.844195 1.893408 0.998842 81.678978 257.412427 0.529118 0.283837 -1.238916 0.231330 0.122129 -0.018087 0.262214 0.110183 -0.155130 0.223447 0.148442 0.361247 -0.349236 0.069530 0.279706 20.849407 20.696931 1.570954 -5.398006 16.878651 3.947253 24.972639 -0.000026 71 S 2.876458 -6.079005 10.919353 -0.452002 162.445500 0.50664386E+04 0.20806786E+06 20.679444 19.631675 0.745397 1.867112 0.998526 81.843367 258.901227 0.522830 0.285262 -1.237260 0.020563 -0.083295 0.262849 0.276497 0.160387 0.070427 0.022484 -0.517401 0.194560 -0.346098 0.066129 0.279969 21.959888 14.103492 3.354170 -1.834920 30.521756 -4.380842 21.254415 -0.000156 72 S 1.878016 9.131047 5.850848 -0.467645 165.631525 0.54166367E+04 0.22596756E+06 20.895531 20.312000 0.731307 1.860491 0.998608 82.588141 262.439851 0.514023 0.285632 -1.238120 -0.042793 0.042547 -0.254562 0.261617 -0.129997 -0.044987 -0.060386 0.528626 0.060341 -0.318725 0.030736 0.287990 21.558828 27.362559 -3.063677 -4.267264 15.150478 -1.724211 22.163446 -0.000287 73 S -0.116126 7.281559 8.296398 -0.419758 154.567165 0.47640469E+04 0.19272110E+06 19.967239 19.011375 0.830063 1.892699 0.999063 80.674515 253.539697 0.532195 0.284500 -1.237709 -0.291523 -0.151685 -0.057866 0.333680 0.001142 0.154559 -0.222565 0.019338 -0.507062 -0.342748 0.088686 0.254062 20.931488 17.995619 -1.921975 3.168008 23.748718 -8.677063 21.050127 -0.000920 74 S 3.441862 6.398029 7.771829 -0.484046 163.315066 0.50031080E+04 0.20510187E+06 20.738249 19.478871 0.761458 1.863524 0.998821 83.171281 264.043560 0.525360 0.284393 -1.236513 0.124914 -0.220652 -0.054685 0.259386 -0.001735 -0.314622 -0.152478 -0.187068 -0.167508 -0.398692 0.080561 0.318131 21.811280 17.994300 1.890325 -7.873165 23.437740 -6.674962 24.001800 0.000025 75 S 5.273150 10.818330 2.390524 -0.439778 171.226462 0.58128249E+04 0.24487411E+06 20.970922 20.758762 0.901312 1.927644 0.997251 79.025544 245.929738 0.523002 0.278001 -1.256399 0.150403 -0.205245 -0.066155 0.262913 -0.069680 0.191966 0.117754 0.115029 -0.027479 -0.258140 0.034382 0.223758 21.736565 20.052673 -2.050512 3.226462 21.875618 4.071566 23.281404 -0.000564 76 S 1.774309 11.665493 2.961898 -0.461758 156.980649 0.49292576E+04 0.20103238E+06 20.123413 19.315684 0.844187 1.893405 0.998842 81.679102 257.413009 0.529117 0.283838 -1.238915 -0.231330 -0.122126 0.018088 0.262213 0.110180 -0.155132 0.223445 0.148440 0.361253 -0.349234 0.069526 0.279708 20.849467 20.696982 1.570953 -5.398026 16.878699 3.947272 24.972721 -0.000026 77 S 3.779587 13.546933 0.496713 -0.451998 162.445162 0.50664242E+04 0.20806712E+06 20.679416 19.631647 0.745400 1.867113 0.998526 81.843272 258.900817 0.522831 0.285262 -1.237260 -0.020566 0.083298 -0.262853 0.276502 0.160388 0.070428 0.022483 -0.517403 0.194565 -0.346101 0.066131 0.279970 21.959863 14.103475 3.354166 -1.834915 30.521728 -4.380837 21.254385 -0.000156 78 S 4.778029 -1.663119 5.565218 -0.467640 165.630966 0.54166095E+04 0.22596612E+06 20.895479 20.311943 0.731313 1.860493 0.998608 82.587957 262.438991 0.514024 0.285632 -1.238120 0.042790 -0.042544 0.254566 0.261620 -0.129994 -0.044988 -0.060384 0.528628 0.060347 -0.318725 0.030736 0.287989 21.558785 27.362536 -3.063669 -4.267260 15.150438 -1.724197 22.163380 -0.000289 79 S 6.772171 0.186369 3.119668 -0.419756 154.566921 0.47640330E+04 0.19272038E+06 19.967210 19.011338 0.830066 1.892700 0.999064 80.674425 253.539199 0.532196 0.284500 -1.237709 0.291518 0.151687 0.057866 0.333677 0.001145 0.154558 -0.222562 0.019333 -0.507053 -0.342744 0.088687 0.254057 20.931471 17.995604 -1.921997 3.168031 23.748681 -8.677065 21.050128 -0.000918 80 S 3.214183 1.069899 3.644237 -0.484044 163.314982 0.50031034E+04 0.20510164E+06 20.738244 19.478863 0.761458 1.863524 0.998821 83.171246 264.043425 0.525361 0.284393 -1.236513 -0.124916 0.220652 0.054685 0.259387 -0.001735 -0.314624 -0.152477 -0.187069 -0.167504 -0.398693 0.080560 0.318133 21.811284 17.994305 1.890332 -7.873173 23.437737 -6.674970 24.001810 0.000026 81 O 7.937565 6.392651 0.813966 -0.550755 37.339144 0.55606758E+03 0.13498617E+05 8.934370 7.313406 -0.012587 2.063432 0.993522 27.397754 72.683161 0.699522 0.360697 -1.136142 0.000127 -0.036975 -0.008702 0.037985 -0.008678 -0.031563 -0.042436 0.019562 0.011024 -0.058584 0.009190 0.049394 10.354335 14.416909 -2.060464 -1.980562 8.461048 2.773299 8.185047 0.058498 82 O 10.073606 6.813214 0.705513 -0.572997 41.412557 0.56665886E+03 0.13827391E+05 9.556989 7.360352 0.271569 2.140075 0.995270 27.979547 74.536396 0.700133 0.358515 -1.137322 -0.033187 0.006054 0.003665 0.033933 0.046344 0.035153 -0.027984 -0.016945 -0.110886 -0.077913 0.012307 0.065606 11.523015 18.256965 3.733668 0.850472 8.804479 2.464937 7.507602 0.031365 83 O 9.983610 8.930139 3.522998 -0.609200 44.696725 0.56903789E+03 0.13889625E+05 10.043323 7.351509 0.365070 2.155693 0.996338 28.449755 75.615872 0.704553 0.356158 -1.140049 0.010616 0.022508 0.043279 0.049924 -0.004012 0.034371 0.006420 0.112883 0.144092 -0.081090 0.005575 0.075515 12.671883 11.425858 1.692463 7.895285 7.033643 3.025569 19.556147 0.028843 84 O -1.900676 7.860950 5.413498 -0.569607 30.323470 0.51247464E+03 0.12217181E+05 7.682520 7.041819 0.543591 2.199817 0.998105 28.510313 75.519314 0.708074 0.362851 -1.131841 0.014578 0.023329 0.022095 0.035284 -0.042199 -0.029329 -0.092156 0.060112 -0.018732 -0.125718 0.048280 0.077439 7.845434 6.118231 -0.375507 1.647956 8.950005 -2.268945 8.468066 -0.018515 85 O 8.424347 9.457998 1.148456 -0.578150 35.090706 0.52615856E+03 0.12574385E+05 8.443963 7.049908 0.259327 2.136195 0.996088 27.570959 72.143646 0.723527 0.354227 -1.143370 -0.008338 0.028832 0.008169 0.031106 -0.047582 0.019162 0.002247 0.037277 0.153981 -0.078024 0.019170 0.058854 9.507755 9.255488 -2.242529 4.501551 8.066141 -2.843001 11.201635 0.053473 86 O 1.400287 2.456416 11.266516 -0.564023 37.588462 0.56007419E+03 0.13574150E+05 8.862804 7.299763 0.257528 2.146042 0.994765 27.288816 71.538692 0.708330 0.356782 -1.143120 0.009453 0.037490 -0.005046 0.038992 0.016050 -0.033698 0.045171 0.045025 -0.017517 -0.070799 0.021025 0.049773 10.202408 9.813428 4.661665 1.701294 14.038574 1.710509 6.755221 0.029159 87 O 6.859028 7.903296 3.479617 -0.560784 32.405649 0.50504330E+03 0.11934394E+05 7.972462 6.901070 0.457451 2.219434 0.994545 26.914296 69.792015 0.732991 0.353619 -1.145051 -0.028403 0.017879 0.014178 0.036434 0.023496 0.009938 -0.008817 0.010877 -0.175211 -0.061040 0.007672 0.053368 8.662345 13.228946 1.305361 -0.419609 5.732630 0.982737 7.025459 0.046255 88 O 5.273206 7.228020 2.048042 -0.582983 38.322488 0.53788393E+03 0.12906940E+05 8.956284 7.125761 0.260066 2.136867 0.995638 27.506840 71.782181 0.721051 0.354002 -1.145208 0.001677 -0.009104 0.025779 0.027390 -0.022293 0.033957 -0.007927 -0.101213 0.033776 -0.073028 0.017298 0.055729 10.546737 6.855878 0.324104 1.186230 7.490541 4.315476 17.293791 0.032354 89 O -1.281520 1.075277 10.602100 -0.550758 37.341126 0.55610180E+03 0.13499682E+05 8.934750 7.313679 -0.012622 2.063407 0.993523 27.398495 72.686217 0.699501 0.360702 -1.136136 -0.000127 0.036975 0.008708 0.037987 -0.008674 -0.031566 -0.042435 0.019560 0.010986 -0.058584 0.009191 0.049392 10.354819 14.417620 -2.060574 -1.980659 8.461440 2.773474 8.185398 0.058488 90 O -3.417561 0.654714 10.710553 -0.573009 41.414979 0.56669570E+03 0.13828542E+05 9.557419 7.360636 0.271486 2.140035 0.995270 27.980347 74.539688 0.700112 0.358519 -1.137316 0.033187 -0.006055 -0.003659 0.033933 0.046343 0.035157 -0.027987 -0.016948 -0.110920 -0.077921 0.012310 0.065611 11.523578 18.257972 3.733847 0.850484 8.804847 2.465060 7.507916 0.031361 91 O -3.327565 -1.462211 7.893068 -0.609154 44.698522 0.56906305E+03 0.13890402E+05 10.043625 7.351689 0.365067 2.155677 0.996339 28.450298 75.617936 0.704541 0.356160 -1.140047 -0.010625 -0.022521 -0.043281 0.049933 -0.004003 0.034365 0.006412 0.112894 0.144076 -0.081090 0.005582 0.075508 12.672324 11.426277 1.692546 7.895652 7.033843 3.025692 19.556853 0.028801 92 O 8.556721 -0.393022 6.002568 -0.569612 30.324707 0.51250158E+03 0.12218007E+05 7.682814 7.042077 0.543452 2.199773 0.998104 28.510579 75.521061 0.708049 0.362859 -1.131833 -0.014577 -0.023323 -0.022096 0.035280 -0.042205 -0.029340 -0.092166 0.060123 -0.018772 -0.125737 0.048296 0.077441 7.845742 6.118474 -0.375531 1.648066 8.950325 -2.269042 8.468426 -0.018392 93 O -1.768302 -1.990070 10.267610 -0.578172 35.092440 0.52619008E+03 0.12575333E+05 8.444258 7.050132 0.259361 2.136188 0.996089 27.571715 72.146301 0.723513 0.354228 -1.143369 0.008334 -0.028838 -0.008168 0.031110 -0.047582 0.019160 0.002254 0.037279 0.153975 -0.078024 0.019175 0.058850 9.508110 9.255793 -2.242639 4.501738 8.066468 -2.843164 11.202070 0.053458 94 O 5.255758 5.011512 0.149550 -0.564029 37.588802 0.56008085E+03 0.13574356E+05 8.862861 7.299810 0.257508 2.146033 0.994765 27.288964 71.539272 0.708327 0.356783 -1.143119 -0.009458 -0.037489 0.005040 0.038991 0.016048 -0.033700 0.045171 0.045021 -0.017522 -0.070798 0.021024 0.049775 10.202469 9.813474 4.661679 1.701303 14.038671 1.710518 6.755263 0.029158 95 O -0.202983 -0.435368 7.936449 -0.560776 32.408091 0.50509046E+03 0.11935811E+05 7.972921 6.901437 0.457403 2.219393 0.994546 26.915399 69.796230 0.732963 0.353624 -1.145045 0.028413 -0.017885 -0.014175 0.036443 0.023503 0.009931 -0.008815 0.010869 -0.175171 -0.061024 0.007658 0.053366 8.662872 13.229810 1.305424 -0.419719 5.732920 0.982807 7.025885 0.046224 96 O 1.382839 0.239908 9.368024 -0.582989 38.323289 0.53789663E+03 0.12907332E+05 8.956432 7.125863 0.260028 2.136851 0.995638 27.507082 71.783253 0.721043 0.354003 -1.145206 -0.001685 0.009101 -0.025782 0.027393 -0.022294 0.033954 -0.007928 -0.101217 0.033776 -0.073027 0.017296 0.055731 10.546922 6.855987 0.324109 1.186244 7.490669 4.315577 17.294110 0.032350 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 18.919838 The total net atomic charge of the unit cell is 0.000007 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= 113501 The rms potential error without charges in kcal/mol is= 8.11215 The rms potential error with partial charges in kcal/mol is= 2.61771 The RRMSE value at monopole order= 0.32269 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.61948 The RRMSE value at monopole order with cloud penetration is= 0.32291 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.20561 The RRMSE value at dipole order= 0.14862 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.20491 The RRMSE value at dipole order with cloud penetration= 0.14853 ****************************************************** 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.