234 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.639000 0.000000 0.000000 }, { 0.000000 19.379000 0.000000 }, { 0.000000 -8.555280 17.505240 }] Zn 3.395077 1.595375 13.153962 0.797553 Zn 8.355502 4.473382 11.102698 0.862436 Zn 9.329288 2.511165 13.671943 0.869062 Zn 1.272861 17.142480 3.300613 0.887814 Zn 2.952686 -4.408376 14.355697 0.770275 Zn 3.867624 -4.148004 11.222959 0.779093 Zn 10.714577 9.228345 4.351278 0.797553 Zn 1.036002 6.350338 6.402542 0.862435 Zn 2.009788 8.312555 3.833297 0.869061 Zn 8.592361 -6.318760 14.204627 0.887814 Zn 10.272186 15.232096 3.149543 0.770275 Zn 11.187124 14.971724 6.282281 0.779093 H 9.008841 9.656113 16.876802 0.144512 H 9.585617 5.723640 16.405911 0.131682 H 5.671149 1.186518 15.142033 0.192067 H 7.211171 0.951235 14.965230 0.182349 H 6.186441 0.020771 14.228259 0.190653 H 4.030117 3.634222 11.061561 0.203523 H 4.877715 2.984261 9.913217 0.186692 H 5.256865 4.403309 10.459381 0.181979 H 13.339057 17.618764 1.381163 0.196901 H 12.106453 16.655719 1.277883 0.181900 H 13.563033 16.080078 1.186855 0.187745 H 0.464056 16.216554 6.343899 0.193855 H 13.767980 -2.900629 7.124633 0.179428 H 14.548238 -1.703195 6.478689 0.195246 H 2.045068 -0.364528 15.444873 0.195149 H 3.548494 -0.577710 15.833490 0.186447 H 2.538403 -1.774393 15.922766 0.186585 H 5.070950 -0.737019 10.608175 0.189798 H 3.953994 0.352197 10.774475 0.176574 H 3.633400 -0.995771 10.039255 0.189010 H 13.087266 2.117572 12.328941 0.132086 H 1.245779 3.456415 9.767924 0.133627 H 12.011300 4.078507 8.990691 0.132454 H 2.952686 10.342449 0.028008 0.121552 H 2.443249 5.629487 16.388406 0.129258 H 2.144613 13.110710 2.734318 0.131667 H 8.670680 7.973770 13.268972 0.132996 H 6.262564 16.430883 4.013952 0.127287 H 7.414654 -3.697877 7.740817 0.142341 H 3.611441 -3.030410 6.946079 0.119152 H 1.689341 1.167607 0.628438 0.144512 H 2.266117 5.100080 1.099329 0.131681 H 12.990649 9.637202 2.363207 0.192067 H 14.530671 9.872485 2.540010 0.182349 H 13.505941 10.802949 3.276981 0.190653 H 11.349617 7.189498 6.443679 0.203523 H 12.197215 7.839459 7.592023 0.186692 H 12.576365 6.420411 7.045859 0.181979 H 6.019557 -6.795044 16.124077 0.196901 H 4.786953 -5.831999 16.227357 0.181900 H 6.243534 -5.256358 16.318385 0.187745 H 7.783556 -5.392834 11.161341 0.193856 H 6.448480 13.724349 10.380607 0.179428 H 7.228738 12.526915 11.026551 0.195246 H 9.364568 11.188248 2.060367 0.195149 H 10.867994 11.401430 1.671750 0.186447 H 9.857903 12.598113 1.582474 0.186585 H 12.390450 11.560739 6.897065 0.189798 H 11.273494 10.471523 6.730765 0.176574 H 10.952900 11.819491 7.465985 0.189010 H 5.767766 8.706148 5.176299 0.132086 H 8.565279 7.367305 7.737316 0.133627 H 4.691800 6.745213 8.514549 0.132454 H 10.272186 9.036551 -0.028008 0.121552 H 9.762749 5.194233 1.116834 0.129258 H 9.464114 -2.286990 14.770922 0.131667 H 1.351180 2.849950 4.236268 0.132996 H 13.582064 -5.607163 13.491288 0.127288 H 0.095154 14.521597 9.764423 0.142341 H 10.930941 13.854130 10.559161 0.119152 C 8.537465 10.408102 14.350796 0.583822 C 8.792183 8.987985 14.984485 0.000534 C 9.038119 8.908206 16.325387 -0.110481 C 9.326507 7.665001 16.803280 -0.009052 C 9.377743 6.549024 16.029548 -0.120628 C 9.125953 6.652562 14.711404 -0.008902 C 9.121561 5.462912 13.862400 0.608123 C 13.532292 16.573815 5.113281 0.450587 C 13.027246 16.556510 3.126436 0.417105 C 6.357718 0.917065 14.527599 -0.572847 C 6.363573 1.788913 13.417766 0.446948 C 5.788261 2.923149 11.691750 0.447150 C 4.912848 3.532032 10.695702 -0.571458 C 13.006751 16.744415 1.599979 -0.563287 C 14.306695 -2.626400 6.377159 -0.574980 C 2.777018 -0.983626 15.430869 -0.566588 C 3.094685 -1.360194 14.000691 0.429520 C 3.731481 -1.201273 12.041855 0.425259 C 4.132590 -0.592921 10.753469 -0.570824 C 10.966075 3.069081 11.282127 0.614620 C 12.327502 3.079173 10.749968 -0.017759 C 13.315634 2.537844 11.532452 -0.109974 C -0.008783 2.607673 11.159591 -0.010509 C 1.087678 2.073759 12.101372 0.570410 C 0.352800 3.319777 9.991991 -0.107921 C 13.952431 3.815575 9.179748 -0.000541 C 14.334509 4.568465 7.908867 0.571412 C 12.675910 3.722439 9.536855 -0.112421 C 2.340776 10.523950 2.575021 0.564375 C 2.454960 11.564499 1.496698 -0.013383 C 2.727246 11.224816 0.217065 -0.096384 C 2.686257 3.623054 16.631729 -0.033782 C 2.962934 3.242189 15.269821 0.590497 C 2.446177 4.963264 17.037850 -0.104295 C 2.225128 13.872421 0.806992 -0.012328 C 2.257334 12.869846 1.843302 -0.108091 C 1.936740 15.272356 1.237620 0.564727 C 9.644173 16.123004 0.817495 0.554511 C 8.836100 7.889345 14.179244 -0.116618 C 3.715378 16.725152 4.383312 0.567305 C 4.751819 16.468533 5.312840 -0.015927 C 6.053227 16.328336 4.913721 -0.090826 C 7.077956 16.035247 5.818742 -0.023286 C 8.475981 15.806276 5.335597 0.624183 C 6.747115 -3.498358 7.126383 -0.125024 C 5.467667 -3.363871 7.557012 -0.013086 C 5.190989 -3.570786 8.999444 0.573470 C 4.491245 -3.093181 6.650241 -0.098104 C 1.217965 0.415618 3.154444 0.583823 C 1.472683 1.835735 2.520755 0.000532 C 1.718619 1.915514 1.179853 -0.110480 C 2.007007 3.158719 0.701960 -0.009053 C 2.058243 4.274696 1.475692 -0.120628 C 1.806453 4.171158 2.793836 -0.008901 C 1.802061 5.360808 3.642840 0.608122 C 6.212792 -5.750095 12.391959 0.450586 C 5.707746 -5.732790 14.378804 0.417104 C 13.677218 9.906655 2.977641 -0.572847 C 13.683073 9.034807 4.087474 0.446948 C 13.107761 7.900571 5.813490 0.447150 C 12.232348 7.291688 6.809538 -0.571458 C 5.687252 -5.920695 15.905261 -0.563287 C 6.987195 13.450120 11.128081 -0.574980 C 10.096518 11.807346 2.074371 -0.566588 C 10.414185 12.183914 3.504549 0.429520 C 11.050981 12.024993 5.463385 0.425259 C 11.452090 11.416641 6.751771 -0.570824 C 3.646575 7.754639 6.223113 0.614619 C 5.008002 7.744547 6.755272 -0.017759 C 5.996134 8.285876 5.972788 -0.109974 C 7.310717 8.216047 6.345650 -0.010509 C 8.407178 8.749961 5.403868 0.570410 C 7.672300 7.503943 7.513249 -0.107922 C 6.632931 7.008145 8.325492 -0.000540 C 7.015009 6.255255 9.596373 0.571411 C 5.356410 7.101281 7.968385 -0.112421 C 9.660276 0.299770 14.930219 0.564377 C 9.774460 -0.740779 16.008542 -0.013384 C 10.046746 -0.401096 17.288175 -0.096383 C 10.005756 7.200666 0.873511 -0.033782 C 10.282434 7.581531 2.235419 0.590495 C 9.765677 5.860456 0.467390 -0.104295 C 9.544628 -3.048701 16.698248 -0.012328 C 9.576834 -2.046126 15.661938 -0.108092 C 9.256240 -4.448636 16.267620 0.564724 C 2.324673 -5.299284 16.687745 0.554511 C 1.516600 2.934376 3.325996 -0.116617 C 11.034878 -5.901432 13.121928 0.567300 C 12.071319 -5.644813 12.192400 -0.015926 C 13.372727 -5.504616 12.591519 -0.090825 C 14.397457 -5.211527 11.686498 -0.023286 C 1.156481 -4.982556 12.169643 0.624183 C 14.066615 -5.056922 10.378857 -0.125024 C 12.787167 14.187591 9.948228 -0.013085 C 12.510489 14.394506 8.505796 0.573469 C 11.810745 13.916901 10.854999 -0.098104 N 13.972926 16.890185 3.954434 -0.420895 N 11.913218 16.109095 3.788134 -0.280334 N 12.286513 16.067290 5.087023 -0.276921 N 7.086740 3.157401 11.882557 -0.282055 N 7.458570 2.479972 12.987138 -0.287082 N 5.327132 2.118836 12.647536 -0.455997 N 3.223508 -2.564278 13.542054 -0.276112 N 3.608514 -2.460986 12.279926 -0.263701 N 3.391856 -0.438596 13.090418 -0.451280 N 6.653425 -6.066465 13.550806 -0.420896 N 4.593718 -5.285375 13.717106 -0.280334 N 4.967013 -5.243570 12.418217 -0.276921 N 14.406240 7.666319 5.622683 -0.282055 N 0.139071 8.343748 4.518102 -0.287082 N 12.646632 8.704884 4.857704 -0.455997 N 10.543008 13.387998 3.963186 -0.276112 N 10.928014 13.284706 5.225314 -0.263701 N 10.711356 11.262316 4.414822 -0.451280 O 8.730700 11.347958 15.128028 -0.523519 O 8.839028 5.634835 12.582767 -0.565761 O 10.725995 2.492040 12.335943 -0.517156 O 10.067240 3.660776 10.559161 -0.557319 O 0.733414 1.513777 13.104423 -0.448368 O 2.266117 2.270478 11.682997 -0.539537 O 13.618662 4.434329 6.930325 -0.408369 O 0.690961 5.298859 7.980639 -0.493118 O 2.175355 10.815400 3.723365 -0.454710 O 2.452033 9.295963 2.181153 -0.537532 O 3.254250 2.077414 15.044003 -0.518658 O 2.844358 4.092240 14.406813 -0.422595 O 1.354108 15.455653 2.301939 -0.511229 O 2.182675 16.158320 0.360608 -0.347798 O 8.238829 10.457898 13.190198 -0.426665 O 9.360177 4.363164 14.356047 -0.504880 O 9.906211 14.961716 1.258627 -0.524545 O 9.664668 17.144290 1.475692 -0.437810 O 2.529619 16.771649 4.771928 -0.502650 O 3.981808 16.932391 3.170199 -0.406205 O 4.028653 -3.935785 9.318039 -0.505001 O 5.977104 -3.298113 9.872955 -0.460184 O 9.347001 15.672095 6.240618 -0.553058 O 8.657505 15.797832 4.143490 -0.504957 O 1.411200 -0.524238 2.377212 -0.523519 O 1.519528 5.188885 4.922473 -0.565759 O 3.406495 8.331680 5.169297 -0.517156 O 2.747740 7.162944 6.946079 -0.557318 O 8.052914 9.309943 4.400817 -0.448368 O 9.585617 8.553242 5.822243 -0.539537 O 6.299162 6.389391 10.574915 -0.408367 O 8.010461 5.524861 9.524601 -0.493118 O 9.494855 0.008320 13.781875 -0.454714 O 9.771532 1.527757 15.324087 -0.537533 O 10.573750 8.746306 2.461237 -0.518657 O 10.163858 6.731480 3.098427 -0.422592 O 8.673608 -4.631933 15.203301 -0.511229 O 9.502175 -5.334600 17.144632 -0.347793 O 0.919329 0.365822 4.315042 -0.426666 O 2.040677 6.460556 3.149193 -0.504879 O 2.586711 -4.137996 16.246613 -0.524544 O 2.345168 -6.320570 16.029548 -0.437810 O 9.849119 -5.947929 12.733312 -0.502649 O 11.301308 -6.108671 14.335041 -0.406201 O 11.348153 14.759505 8.187201 -0.505001 O 13.296604 14.121833 7.632285 -0.460185 O 2.027502 -4.848375 11.264622 -0.553058 O 1.338005 -4.974112 13.361750 -0.504957 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zn 3.395077 1.595375 13.153962 0.797553 102.463959 0.20823155E+04 0.67908177E+05 17.843807 14.893407 0.316978 1.951119 0.996855 47.660094 130.774566 0.470173 0.399460 -1.146809 -0.036831 0.024118 0.023213 0.049770 -0.011877 0.006984 -0.024022 0.000562 0.096464 -0.031259 -0.012825 0.044083 21.610019 24.802567 -0.052560 1.872073 21.565681 4.316226 18.461808 0.008437 2 Zn 8.355502 4.473382 11.102698 0.862436 96.860396 0.18557686E+04 0.59024884E+05 17.385014 14.246784 0.157648 1.907338 0.997818 46.922886 128.730899 0.469519 0.410149 -1.134965 0.059781 0.071585 -0.053842 0.107690 0.004677 -0.020820 0.041666 -0.019944 0.064647 -0.044852 -0.011194 0.056046 20.873419 21.844304 -0.279126 1.275425 19.375857 -5.152638 21.400096 0.012267 3 Zn 9.329288 2.511165 13.671943 0.869062 98.914576 0.18798870E+04 0.59877602E+05 17.551053 14.277804 0.216646 1.926628 0.997877 46.563252 127.087285 0.472880 0.406651 -1.139444 0.093652 0.003261 0.047518 0.105068 -0.002604 -0.013923 0.038262 0.015850 0.031641 -0.042272 -0.000558 0.042830 21.121597 22.162317 -0.305473 -1.132748 23.791981 -5.250794 17.410492 0.017397 4 Zn 1.272861 17.142480 3.300613 0.887814 98.396844 0.18875281E+04 0.60141591E+05 17.599882 14.340268 0.186168 1.932395 0.996838 45.731621 124.565361 0.470514 0.408557 -1.138878 0.032668 -0.019841 -0.013238 0.040449 0.022778 0.005841 -0.013716 -0.045305 0.136815 -0.056063 0.006659 0.049404 22.052350 25.567363 -0.165801 1.557899 26.975106 1.428251 13.614581 0.014371 5 Zn 2.952686 -4.408376 14.355697 0.770275 103.898453 0.20210814E+04 0.65495221E+05 17.985374 14.680623 0.321966 1.943044 0.997132 48.356749 132.756050 0.472655 0.399886 -1.145208 -0.080136 -0.030328 0.046844 0.097652 0.016311 0.004109 0.025126 0.045325 0.037177 -0.043629 0.011072 0.032557 21.670861 21.524137 -0.200525 -1.962237 18.045539 -4.760380 25.442906 0.008355 6 Zn 3.867624 -4.148004 11.222959 0.779093 100.995757 0.19547675E+04 0.62901179E+05 17.666816 14.468484 0.276247 1.930787 0.997315 48.287352 132.656603 0.473980 0.401589 -1.142517 -0.053094 -0.031610 -0.082495 0.103071 0.026956 0.008305 0.014777 0.031879 0.062682 -0.043017 0.007102 0.035915 21.115617 20.933684 -1.442993 -2.561308 16.980029 -0.380403 25.433139 0.012854 7 Zn 10.714577 9.228345 4.351278 0.797553 102.463767 0.20823114E+04 0.67908006E+05 17.843781 14.893388 0.316982 1.951121 0.996855 47.660044 130.774361 0.470174 0.399459 -1.146809 -0.036832 -0.024119 -0.023213 0.049770 0.011877 -0.006984 -0.024022 0.000560 0.096461 -0.031258 -0.012824 0.044082 21.609981 24.802529 0.052560 -1.872070 21.565645 4.316211 18.461770 0.008437 8 Zn 1.036002 6.350338 6.402542 0.862435 96.860524 0.18557714E+04 0.59025000E+05 17.385030 14.246796 0.157648 1.907337 0.997818 46.922920 128.731037 0.469519 0.410149 -1.134965 0.059781 -0.071585 0.053843 0.107691 -0.004677 0.020819 0.041666 -0.019944 0.064648 -0.044852 -0.011194 0.056046 20.873441 21.844326 0.279131 -1.275430 19.375878 -5.152645 21.400118 0.012269 9 Zn 2.009788 8.312555 3.833297 0.869061 98.914592 0.18798870E+04 0.59877603E+05 17.551053 14.277802 0.216646 1.926628 0.997877 46.563259 127.087302 0.472880 0.406651 -1.139444 0.093652 -0.003261 -0.047517 0.105067 0.002604 0.013923 0.038262 0.015849 0.031639 -0.042272 -0.000558 0.042830 21.121598 22.162321 0.305475 1.132743 23.791981 -5.250794 17.410493 0.017397 10 Zn 8.592361 -6.318760 14.204627 0.887814 98.396331 0.18875176E+04 0.60141162E+05 17.599815 14.340222 0.186180 1.932399 0.996838 45.731504 124.564869 0.470515 0.408556 -1.138878 0.032668 0.019841 0.013239 0.040449 -0.022778 -0.005840 -0.013716 -0.045304 0.136816 -0.056063 0.006658 0.049404 22.052252 25.567250 0.165797 -1.557894 26.974980 1.428238 13.614526 0.014370 11 Zn 10.272186 15.232096 3.149543 0.770275 103.898407 0.20210804E+04 0.65495181E+05 17.985369 14.680619 0.321966 1.943044 0.997132 48.356738 132.756008 0.472655 0.399886 -1.145208 -0.080136 0.030328 -0.046844 0.097652 -0.016311 -0.004109 0.025126 0.045325 0.037177 -0.043629 0.011071 0.032557 21.670854 21.524137 0.200524 1.962237 18.045531 -4.760379 25.442893 0.008355 12 Zn 11.187124 14.971724 6.282281 0.779093 100.995791 0.19547686E+04 0.62901223E+05 17.666820 14.468488 0.276247 1.930787 0.997315 48.287361 132.656634 0.473980 0.401589 -1.142517 -0.053094 0.031610 0.082495 0.103070 -0.026956 -0.008305 0.014776 0.031879 0.062682 -0.043017 0.007103 0.035915 21.115622 20.933686 1.442997 2.561313 16.980031 -0.380403 25.433148 0.012854 13 H 9.008841 9.656113 16.876802 0.144512 1.095530 0.78758024E+01 0.76260438E+02 1.693490 1.594732 -1.150706 2.355587 0.997211 3.257046 8.768356 0.522384 1.210910 -0.725921 -0.001439 0.034171 0.022966 0.041197 -0.000939 -0.003081 0.012368 -0.009461 -0.008379 -0.011949 -0.003217 0.015166 1.732794 1.324114 -0.088855 0.042361 2.119052 0.226374 1.755215 0.000788 14 H 9.585617 5.723640 16.405911 0.131682 1.083531 0.77681701E+01 0.74965209E+02 1.672266 1.575165 -1.172270 2.332173 0.996946 3.341387 8.982334 0.529908 1.197745 -0.727857 0.008513 -0.033883 0.014701 0.037903 -0.004530 0.001191 -0.008556 -0.013517 -0.018385 -0.009945 -0.004764 0.014710 1.718066 1.324595 -0.157818 0.146201 2.083165 -0.247164 1.746438 0.000555 15 H 5.671149 1.186518 15.142033 0.192067 0.876714 0.61236358E+01 0.55786765E+02 1.481801 1.418546 -0.900112 2.483906 0.999671 2.959369 7.776635 0.545601 1.232278 -0.721359 -0.007953 0.008356 0.010465 0.015575 -0.001176 -0.001830 0.000657 -0.008499 0.012838 -0.006819 0.001967 0.004852 1.513922 1.761865 -0.139370 -0.378347 1.254005 0.095454 1.525896 0.000116 16 H 7.211171 0.951235 14.965230 0.182349 0.979719 0.68039051E+01 0.64050976E+02 1.623473 1.513808 -1.245484 2.312967 0.996857 3.254087 8.878065 0.515139 1.263032 -0.712306 0.009819 0.001715 0.008186 0.012898 -0.000183 0.001035 -0.002817 -0.003598 0.010261 -0.003680 -0.001461 0.005141 1.685826 2.249962 -0.042017 0.432152 1.306530 -0.066895 1.500985 -0.000114 17 H 6.186441 0.020771 14.228259 0.190653 0.868511 0.62107143E+01 0.56802079E+02 1.480321 1.437036 -0.732917 2.565334 0.999994 2.924280 7.709214 0.537104 1.246882 -0.718960 0.001111 -0.014003 -0.007443 0.015897 0.001291 -0.000264 0.003747 -0.016608 0.012108 -0.010444 0.001331 0.009114 1.501725 1.337976 0.180587 0.075561 1.919937 0.154235 1.247262 0.000103 18 H 4.030117 3.634222 11.061561 0.203523 0.913200 0.62972346E+01 0.58178439E+02 1.567077 1.472433 -1.010084 2.442860 0.999150 3.027375 8.197545 0.513501 1.291079 -0.708003 -0.014369 0.005289 0.006275 0.016547 -0.006676 0.001031 -0.000294 -0.000016 0.004418 -0.007443 0.001314 0.006129 1.623725 2.188046 0.034213 -0.247646 1.298476 -0.070583 1.384654 0.000198 19 H 4.877715 2.984261 9.913217 0.186692 0.885271 0.62548404E+01 0.56408469E+02 1.410536 1.372178 -0.717712 2.565152 0.999982 2.774519 6.897836 0.601647 1.128850 -0.748799 -0.001614 -0.005852 -0.009815 0.011541 -0.003461 0.000775 0.004008 -0.003588 0.004644 -0.005852 0.000103 0.005749 1.419948 1.213377 0.061638 0.074084 1.399953 0.243361 1.646514 0.000115 20 H 5.256865 4.403309 10.459381 0.181979 0.902921 0.60546572E+01 0.55470569E+02 1.547919 1.434232 -1.122994 2.363212 0.998765 3.212606 8.703624 0.524750 1.274033 -0.709337 -0.000071 0.014095 -0.000748 0.014115 -0.002995 0.000985 -0.002473 0.002017 0.005916 -0.004505 0.000069 0.004436 1.621202 1.432027 0.382368 -0.103745 2.063146 -0.378010 1.368434 0.000116 21 H 13.339057 17.618764 1.381163 0.196901 0.865413 0.60067106E+01 0.53981360E+02 1.427690 1.374418 -0.761591 2.557888 0.999987 2.773644 7.034010 0.577919 1.179321 -0.735770 0.002216 0.015996 -0.005976 0.017219 0.000739 -0.000370 0.000052 -0.012163 0.007432 -0.007379 0.002491 0.004888 1.457554 1.332177 0.273923 -0.033515 1.798910 -0.181506 1.241576 0.000068 22 H 12.106453 16.655719 1.277883 0.181900 0.935391 0.63908312E+01 0.59241758E+02 1.569221 1.462535 -1.273459 2.298442 0.997030 3.253858 8.816105 0.526440 1.255124 -0.713256 -0.011773 0.002692 -0.008882 0.014991 0.000914 0.001496 -0.001495 0.001401 0.021826 -0.005117 -0.002526 0.007643 1.627791 2.214671 0.119160 0.368433 1.244197 0.002440 1.424505 -0.000101 23 H 13.563033 16.080078 1.186855 0.187745 0.924564 0.67039861E+01 0.62335834E+02 1.527436 1.480397 -0.820642 2.520835 0.999922 2.966044 7.818342 0.537337 1.225898 -0.723875 0.007773 -0.010747 -0.008880 0.015961 -0.004714 -0.001869 0.001507 -0.007494 0.005043 -0.006990 0.000756 0.006234 1.540032 1.643740 -0.327603 -0.183116 1.577342 0.213551 1.399014 0.000041 24 H 0.464056 16.216554 6.343899 0.193855 0.920954 0.65998450E+01 0.61419397E+02 1.550406 1.489443 -0.913705 2.484412 0.999419 3.008561 8.058073 0.522142 1.260508 -0.715441 0.012765 -0.010436 0.000315 0.016491 -0.006473 0.003077 0.004700 -0.004488 0.005036 -0.010073 0.002912 0.007161 1.580641 1.984474 -0.278437 -0.015071 1.411709 -0.017892 1.345739 0.000390 25 H 13.767980 -2.900629 7.124633 0.179428 0.989581 0.68992970E+01 0.64593311E+02 1.583343 1.487186 -1.068278 2.393848 0.998581 3.106685 8.208548 0.544210 1.202146 -0.727658 -0.006467 -0.003129 0.011228 0.013330 0.000647 -0.001130 0.000256 0.010206 0.020199 -0.008517 0.001540 0.006977 1.632082 1.568204 0.215515 -0.371540 1.396650 -0.248257 1.931391 -0.000073 26 H 14.548238 -1.703195 6.478689 0.195246 0.881117 0.60912577E+01 0.54899089E+02 1.439881 1.379857 -0.775132 2.551021 0.999987 2.794701 7.083413 0.579770 1.172175 -0.737342 0.003259 0.014303 0.002182 0.014831 -0.000234 0.003734 0.000085 -0.007917 -0.003231 -0.006167 0.001663 0.004504 1.470922 1.289266 0.238911 0.032744 1.862421 0.092718 1.261079 0.000119 27 H 2.045068 -0.364528 15.444873 0.195149 0.955647 0.68422911E+01 0.63939407E+02 1.564734 1.498777 -0.896046 2.492655 0.999627 2.943419 7.774843 0.532396 1.231130 -0.723195 -0.012594 0.009271 0.000333 0.015642 -0.005001 -0.000057 0.001176 0.007806 0.002166 -0.006846 0.000802 0.006044 1.595812 1.690109 -0.394203 -0.072318 1.742850 0.060170 1.354478 0.000068 28 H 3.548494 -0.577710 15.833490 0.186447 0.940013 0.67861222E+01 0.63258284E+02 1.541393 1.487321 -0.786599 2.534351 0.999943 2.972193 7.830776 0.537516 1.222416 -0.724775 0.008221 0.005505 0.008131 0.012807 0.002136 0.001792 0.001762 0.010630 0.004529 -0.006729 0.000741 0.005988 1.563227 1.689449 0.294446 0.203741 1.536449 0.172914 1.463785 0.000090 29 H 2.538403 -1.774393 15.922766 0.186585 0.903318 0.60428316E+01 0.54826987E+02 1.498170 1.397076 -1.050331 2.407918 0.998905 3.022455 7.906868 0.557341 1.211242 -0.725015 -0.004398 -0.012771 0.007674 0.015535 0.000845 -0.001482 0.002382 -0.000339 0.009648 -0.003558 -0.000843 0.004401 1.552190 1.227912 0.177894 -0.141604 1.926183 -0.384162 1.502476 0.000223 30 H 5.070950 -0.737019 10.608175 0.189798 0.925197 0.68000090E+01 0.63326219E+02 1.517793 1.483893 -0.797926 2.532174 0.999960 2.938912 7.701959 0.541633 1.214302 -0.727059 0.015196 -0.002371 -0.001170 0.015424 0.000118 0.002431 -0.004741 0.014346 -0.002001 -0.009506 0.001230 0.008276 1.526203 1.901026 -0.111936 -0.179175 1.349940 0.086861 1.327644 -0.000065 31 H 3.953994 0.352197 10.774475 0.176574 0.967599 0.67371268E+01 0.63132259E+02 1.594405 1.494784 -1.203264 2.328320 0.997276 3.240738 8.760571 0.525553 1.243693 -0.716576 -0.004133 0.013563 -0.004244 0.014800 0.000310 -0.002935 -0.005101 -0.007925 0.004060 -0.006230 -0.001649 0.007879 1.649032 1.321975 -0.142779 -0.016404 2.288389 0.078241 1.336731 -0.000024 32 H 3.633400 -0.995771 10.039255 0.189010 0.886142 0.62034031E+01 0.56311536E+02 1.459246 1.403670 -0.753624 2.555401 0.999988 2.849255 7.309357 0.566510 1.191054 -0.732497 -0.009587 -0.005363 -0.009098 0.014263 0.004089 0.002004 -0.000272 0.004548 0.002801 -0.005403 0.000525 0.004878 1.489402 1.334406 0.131795 0.253561 1.408435 0.304600 1.725365 -0.000041 33 H 13.087266 2.117572 12.328941 0.132086 1.095122 0.80666140E+01 0.78605537E+02 1.689874 1.610376 -1.168418 2.336085 0.996961 3.349348 9.056288 0.521374 1.205576 -0.726458 -0.009564 -0.017782 0.034650 0.040103 0.004054 -0.004287 -0.006211 -0.009962 0.027518 -0.011243 -0.002533 0.013776 1.717342 1.745408 0.035161 -0.181220 1.485962 -0.340767 1.920655 0.000988 34 H 1.245779 3.456415 9.767924 0.133627 1.061606 0.75753257E+01 0.72717254E+02 1.661119 1.565614 -1.109839 2.368511 0.997447 3.279323 8.820247 0.525861 1.213387 -0.724791 0.041090 0.009070 -0.008957 0.043022 0.004398 -0.007313 0.000160 0.022774 -0.008097 -0.011206 -0.005065 0.016270 1.706998 2.218966 0.038262 -0.083679 1.373470 -0.161822 1.528560 -0.000551 35 H 12.011300 4.078507 8.990691 0.132454 1.127737 0.81933250E+01 0.80047383E+02 1.721014 1.622320 -1.098168 2.370985 0.997542 3.301444 8.900285 0.520445 1.204604 -0.727554 -0.029648 0.014335 -0.023965 0.040729 -0.005340 0.012107 -0.008045 0.004301 -0.003292 -0.012396 -0.005207 0.017603 1.763556 1.978883 -0.223345 0.226467 1.516952 -0.305598 1.794834 0.000588 36 H 2.952686 10.342449 0.028008 0.121552 1.094889 0.80009176E+01 0.78121389E+02 1.708711 1.617169 -1.170426 2.329009 0.996392 3.474508 9.529144 0.511768 1.225751 -0.720531 0.012048 -0.038556 -0.005458 0.040762 -0.006465 0.001463 0.005104 -0.011846 -0.020807 -0.010089 -0.003005 0.013095 1.748798 1.379672 -0.192428 -0.145377 2.135692 0.225808 1.731031 0.000215 37 H 2.443249 5.629487 16.388406 0.129258 1.207414 0.92555954E+01 0.93187178E+02 1.802812 1.726745 -1.170395 2.339102 0.996298 3.393490 9.275124 0.503583 1.208045 -0.727322 0.000654 0.031222 -0.029562 0.043001 0.000104 -0.000047 -0.013305 -0.005981 0.005026 -0.011394 -0.003828 0.015222 1.808453 1.405674 -0.040975 -0.067126 2.007010 -0.260141 2.012674 0.002309 38 H 2.144613 13.110710 2.734318 0.131667 1.105621 0.81922435E+01 0.80160511E+02 1.702819 1.625448 -1.188622 2.327667 0.996631 3.358887 9.108948 0.517576 1.209413 -0.725684 -0.000653 0.010994 0.040371 0.041846 0.001779 -0.000464 0.008675 -0.000174 0.038938 -0.010558 -0.005739 0.016297 1.732036 1.364114 -0.048513 -0.101021 1.729312 0.244524 2.102682 0.000372 39 H 8.670680 7.973770 13.268972 0.132996 1.168220 0.86491083E+01 0.86026293E+02 1.787534 1.686188 -1.210380 2.318816 0.996139 3.437652 9.485030 0.499544 1.232742 -0.720217 -0.008168 0.003558 -0.038810 0.039820 0.000135 0.001946 -0.003662 0.005156 0.042564 -0.010253 -0.004671 0.014924 1.823092 1.378370 -0.036705 0.185967 1.752412 -0.015958 2.338494 0.001222 40 H 6.262564 16.430883 4.013952 0.127287 1.129843 0.83745858E+01 0.82281485E+02 1.720355 1.637425 -1.150252 2.344466 0.997005 3.359499 9.087591 0.519250 1.200579 -0.728036 0.009797 0.005624 -0.040020 0.041584 0.004013 -0.005358 -0.002445 -0.004311 0.038881 -0.011543 -0.003256 0.014799 1.744118 1.734029 -0.052418 -0.187107 1.341949 -0.093147 2.156375 0.001317 41 H 7.414654 -3.697877 7.740817 0.142341 1.086568 0.79540828E+01 0.78072286E+02 1.768607 1.668591 -1.704601 2.138320 0.993623 3.345003 9.401866 0.475399 1.312627 -0.703564 0.024505 -0.005608 0.020795 0.032625 -0.002008 0.010028 -0.006166 0.001407 0.000303 -0.010737 -0.002158 0.012895 1.810326 2.086717 -0.187328 0.261844 1.382449 -0.115696 1.961813 0.000263 42 H 3.611441 -3.030410 6.946079 0.119152 1.093510 0.79232808E+01 0.76913086E+02 1.688183 1.594788 -1.128139 2.347017 0.997011 3.400932 9.197479 0.524178 1.203739 -0.726267 -0.038082 0.001149 0.012291 0.040033 -0.002310 -0.008027 0.002844 0.016069 -0.014600 -0.009220 -0.005209 0.014429 1.733262 2.223528 -0.093668 -0.145420 1.300619 -0.008283 1.675640 0.000206 43 H 1.689341 1.167607 0.628438 0.144512 1.095531 0.78758157E+01 0.76260603E+02 1.693491 1.594734 -1.150707 2.355586 0.997211 3.257048 8.768365 0.522383 1.210911 -0.725921 -0.001439 -0.034171 -0.022966 0.041197 0.000939 0.003081 0.012368 -0.009461 -0.008380 -0.011949 -0.003217 0.015166 1.732796 1.324115 0.088855 -0.042361 2.119055 0.226374 1.755217 0.000788 44 H 2.266117 5.100080 1.099329 0.131681 1.083531 0.77681658E+01 0.74965158E+02 1.672266 1.575165 -1.172269 2.332174 0.996946 3.341386 8.982331 0.529908 1.197746 -0.727857 0.008513 0.033883 -0.014701 0.037903 0.004530 -0.001191 -0.008556 -0.013517 -0.018385 -0.009945 -0.004764 0.014710 1.718066 1.324595 0.157818 -0.146201 2.083165 -0.247164 1.746438 0.000554 45 H 12.990649 9.637202 2.363207 0.192067 0.876715 0.61236396E+01 0.55786808E+02 1.481801 1.418546 -0.900112 2.483906 0.999671 2.959370 7.776638 0.545601 1.232278 -0.721359 -0.007953 -0.008356 -0.010465 0.015575 0.001176 0.001830 0.000657 -0.008499 0.012838 -0.006819 0.001967 0.004852 1.513922 1.761866 0.139370 0.378347 1.254005 0.095454 1.525896 0.000116 46 H 14.530671 9.872485 2.540010 0.182349 0.979721 0.68039177E+01 0.64051121E+02 1.623474 1.513808 -1.245486 2.312966 0.996857 3.254090 8.878073 0.515139 1.263031 -0.712306 0.009819 -0.001715 -0.008186 0.012898 0.000183 -0.001035 -0.002817 -0.003598 0.010261 -0.003680 -0.001461 0.005141 1.685827 2.249963 0.042017 -0.432152 1.306531 -0.066895 1.500986 -0.000114 47 H 13.505941 10.802949 3.276981 0.190653 0.868511 0.62107155E+01 0.56802096E+02 1.480322 1.437037 -0.732917 2.565334 0.999994 2.924280 7.709216 0.537103 1.246882 -0.718960 0.001111 0.014003 0.007443 0.015897 -0.001291 0.000264 0.003747 -0.016608 0.012108 -0.010444 0.001331 0.009114 1.501726 1.337977 -0.180587 -0.075561 1.919938 0.154235 1.247262 0.000103 48 H 11.349617 7.189498 6.443679 0.203523 0.913199 0.62972293E+01 0.58178380E+02 1.567076 1.472433 -1.010083 2.442861 0.999150 3.027374 8.197543 0.513501 1.291079 -0.708003 -0.014369 -0.005289 -0.006275 0.016547 0.006676 -0.001031 -0.000294 -0.000016 0.004418 -0.007443 0.001314 0.006129 1.623725 2.188046 -0.034213 0.247646 1.298476 -0.070583 1.384654 0.000197 49 H 12.197215 7.839459 7.592023 0.186692 0.885271 0.62548377E+01 0.56408435E+02 1.410535 1.372178 -0.717713 2.565152 0.999982 2.774519 6.897834 0.601648 1.128849 -0.748799 -0.001614 0.005852 0.009815 0.011541 0.003461 -0.000775 0.004008 -0.003588 0.004644 -0.005852 0.000103 0.005749 1.419947 1.213376 -0.061638 -0.074084 1.399952 0.243361 1.646512 0.000116 50 H 12.576365 6.420411 7.045859 0.181979 0.902922 0.60546634E+01 0.55470644E+02 1.547921 1.434233 -1.122996 2.363211 0.998765 3.212608 8.703633 0.524749 1.274034 -0.709337 -0.000071 -0.014095 0.000748 0.014115 0.002994 -0.000985 -0.002473 0.002017 0.005916 -0.004505 0.000069 0.004436 1.621204 1.432028 -0.382368 0.103745 2.063148 -0.378010 1.368435 0.000116 51 H 6.019557 -6.795044 16.124077 0.196901 0.865412 0.60067004E+01 0.53981240E+02 1.427688 1.374416 -0.761591 2.557888 0.999987 2.773643 7.034003 0.577920 1.179320 -0.735771 0.002216 -0.015996 0.005976 0.017219 -0.000739 0.000370 0.000052 -0.012163 0.007432 -0.007379 0.002491 0.004888 1.457552 1.332175 -0.273922 0.033515 1.798907 -0.181505 1.241574 0.000069 52 H 4.786953 -5.831999 16.227357 0.181900 0.935392 0.63908384E+01 0.59241840E+02 1.569221 1.462536 -1.273459 2.298442 0.997030 3.253859 8.816108 0.526440 1.255123 -0.713256 -0.011773 -0.002692 0.008882 0.014991 -0.000914 -0.001496 -0.001495 0.001401 0.021826 -0.005117 -0.002526 0.007643 1.627791 2.214671 -0.119160 -0.368433 1.244198 0.002440 1.424505 -0.000101 53 H 6.243534 -5.256358 16.318385 0.187745 0.924564 0.67039852E+01 0.62335816E+02 1.527435 1.480396 -0.820644 2.520835 0.999922 2.966044 7.818338 0.537338 1.225897 -0.723875 0.007773 0.010747 0.008880 0.015961 0.004714 0.001869 0.001507 -0.007494 0.005043 -0.006989 0.000756 0.006234 1.540031 1.643738 0.327603 0.183116 1.577341 0.213551 1.399013 0.000041 54 H 7.783556 -5.392834 11.161341 0.193856 0.920952 0.65998277E+01 0.61419192E+02 1.550404 1.489441 -0.913700 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2.060367 0.195149 0.955645 0.68422793E+01 0.63939267E+02 1.564732 1.498776 -0.896044 2.492656 0.999627 2.943417 7.774835 0.532397 1.231130 -0.723195 -0.012594 -0.009271 -0.000333 0.015642 0.005001 0.000057 0.001176 0.007806 0.002166 -0.006846 0.000802 0.006044 1.595811 1.690107 0.394202 0.072317 1.742848 0.060170 1.354477 0.000068 58 H 10.867994 11.401430 1.671750 0.186447 0.940012 0.67861174E+01 0.63258231E+02 1.541392 1.487321 -0.786598 2.534352 0.999943 2.972192 7.830774 0.537516 1.222416 -0.724775 0.008221 -0.005505 -0.008131 0.012807 -0.002136 -0.001792 0.001762 0.010630 0.004529 -0.006728 0.000741 0.005988 1.563227 1.689449 -0.294446 -0.203741 1.536448 0.172914 1.463784 0.000090 59 H 9.857903 12.598113 1.582474 0.186585 0.903318 0.60428321E+01 0.54826996E+02 1.498171 1.397077 -1.050331 2.407918 0.998905 3.022455 7.906870 0.557341 1.211243 -0.725014 -0.004398 0.012771 -0.007674 0.015535 -0.000845 0.001482 0.002382 -0.000339 0.009648 -0.003558 -0.000843 0.004401 1.552191 1.227912 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0.608123 25.278140 0.24920248E+03 0.51246935E+04 7.878889 5.546666 0.090853 2.090943 0.999539 21.690458 59.330830 0.643350 0.462959 -1.030944 -0.001571 -0.046218 -0.041249 0.061968 0.012837 -0.027595 -0.028776 0.164809 -0.101713 -0.082548 -0.024272 0.106820 9.857751 4.481934 -0.217444 1.161557 14.133250 3.564835 10.958071 -0.000720 80 C 13.532292 16.573815 5.113281 0.450587 25.291963 0.27427559E+03 0.57671038E+04 7.845791 5.763901 0.025266 2.066314 0.998803 22.370087 61.524088 0.641296 0.454231 -1.037660 0.024980 0.020534 0.001436 0.032369 -0.028347 0.028860 0.010995 -0.043804 -0.020615 -0.052949 0.013446 0.039503 9.307150 10.500637 2.707765 2.180563 5.146920 0.186811 12.273894 0.002831 81 C 13.027246 16.556510 3.126436 0.417105 25.819249 0.30327597E+03 0.65229424E+04 7.908472 6.029644 0.043664 2.059873 0.998971 23.051270 63.601788 0.633467 0.449549 -1.042937 0.015136 0.025208 -0.009472 0.030891 -0.028176 -0.001867 -0.005813 -0.045897 0.068152 -0.047946 0.019419 0.028527 9.124962 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0.75003621E+04 6.225334 5.655446 0.882559 2.357318 0.999281 25.252473 62.506487 0.826000 0.344353 -1.152698 -0.010338 -0.016663 0.016984 0.025942 -0.009213 0.004167 0.014886 -0.053584 0.023207 -0.033343 0.000774 0.032569 6.485256 6.157328 0.180911 -0.146350 5.446071 -2.087068 7.852369 0.144934 216 O 9.585617 8.553242 5.822243 -0.539537 35.783288 0.51040337E+03 0.12075552E+05 8.570270 6.904152 0.384876 2.184732 0.996860 26.898630 69.466229 0.739221 0.350218 -1.149473 -0.027424 -0.003328 -0.005928 0.028254 -0.006479 0.005953 0.005551 0.064015 -0.102079 -0.036184 -0.013832 0.050015 10.219124 17.530680 1.059724 -1.622997 5.936474 -1.080237 7.190218 0.016334 217 O 6.299162 6.389391 10.574915 -0.408367 21.839241 0.32139133E+03 0.67806310E+04 6.028134 5.418054 0.914838 2.376451 0.999212 24.698677 60.443380 0.847591 0.342518 -1.154649 0.013630 0.003671 -0.011705 0.018337 0.016504 -0.007581 0.004337 0.021344 0.011660 -0.023643 0.004427 0.019216 6.411253 5.482924 0.011676 -1.464227 5.048864 -0.777030 8.701972 0.251396 218 O 8.010461 5.524861 9.524601 -0.493118 28.911630 0.38565674E+03 0.85202943E+04 7.381915 5.946621 0.656981 2.292124 0.998248 25.546259 64.083987 0.806272 0.343851 -1.152928 -0.002040 0.022888 0.012155 0.025995 -0.032574 0.025465 0.000645 -0.010897 -0.160912 -0.062693 0.000533 0.062160 8.650729 8.920994 -3.719969 2.147962 8.571066 -3.496066 8.460128 0.034570 219 O 9.494855 0.008320 13.781875 -0.454714 22.607778 0.33983673E+03 0.72780146E+04 6.162187 5.579208 0.763039 2.319543 0.998797 25.267499 62.510469 0.832640 0.343484 -1.152648 0.024982 -0.004517 0.013324 0.028671 0.007459 -0.004606 0.002807 0.083381 0.014728 -0.045014 0.004584 0.040430 6.442015 4.653140 -0.197504 0.563730 5.889875 -0.258412 8.783029 0.120356 220 O 9.771532 1.527757 15.324087 -0.537533 28.730519 0.42090997E+03 0.94798262E+04 7.274224 6.171521 0.742440 2.299421 0.998887 26.374307 66.230743 0.801435 0.339333 -1.159786 0.022739 -0.014983 -0.000268 0.027233 -0.003404 -0.003690 0.004463 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68.746266 0.739102 0.355477 -1.141480 0.014089 0.006159 0.027512 0.031518 0.005635 0.008565 0.023729 0.063322 0.086318 -0.053070 0.013150 0.039921 10.094569 7.650178 2.446864 3.232889 10.986875 5.400909 11.646654 0.036371 224 O 9.502175 -5.334600 17.144632 -0.347793 21.338194 0.31623849E+03 0.66407630E+04 5.937548 5.381412 0.917109 2.380835 0.999589 24.331787 59.282313 0.849364 0.343407 -1.154640 -0.005608 0.014051 -0.018579 0.023959 0.023308 0.036379 0.010265 -0.042834 0.037744 -0.052664 0.004668 0.047996 6.196876 4.340821 -0.483974 0.701560 8.217680 -1.561635 6.032127 0.383867 225 O 0.919329 0.365822 4.315042 -0.426666 22.625702 0.33420820E+03 0.71195409E+04 6.150548 5.524500 0.895402 2.361021 0.999484 24.995174 61.443762 0.839597 0.342452 -1.154829 0.007508 0.015022 -0.018639 0.025089 -0.001518 0.001175 0.002417 0.021927 -0.024106 -0.010108 -0.005022 0.015130 6.479095 4.494471 0.534256 -1.318152 6.712633 -1.114737 8.230180 0.227421 226 O 2.040677 6.460556 3.149193 -0.504879 31.088417 0.42259705E+03 0.95448459E+04 7.745154 6.249870 0.435628 2.211684 0.998550 25.895604 65.512407 0.782378 0.346615 -1.151531 0.003591 -0.014220 0.008197 0.016801 0.009642 0.018945 -0.026326 0.011478 -0.179342 -0.071430 0.030102 0.041328 8.990391 4.965948 0.857012 -0.387201 15.900042 0.299341 6.105184 0.021495 227 O 2.586711 -4.137996 16.246613 -0.524544 32.165059 0.44302677E+03 0.10109052E+05 7.914649 6.368477 0.577933 2.253542 0.997856 26.236571 66.370741 0.781903 0.343299 -1.156131 -0.015609 -0.025779 0.002550 0.030244 0.021635 -0.005754 -0.042353 -0.027018 0.022898 -0.040173 -0.016117 0.056291 9.382016 5.510390 1.336144 -2.206300 10.351154 -4.130406 12.284505 0.026508 228 O 2.345168 -6.320570 16.029548 -0.437810 22.054694 0.32665207E+03 0.69190043E+04 6.044137 5.449320 0.846006 2.350924 0.999023 24.955870 61.175331 0.848237 0.340903 -1.156122 -0.015774 0.002949 0.015224 0.022120 -0.015957 0.014115 0.009769 0.016716 -0.051430 -0.029969 0.002102 0.027866 6.322414 4.607913 0.164090 -0.606730 6.991122 1.116216 7.368209 0.148867 229 O 9.849119 -5.947929 12.733312 -0.502649 32.856605 0.45208055E+03 0.10382962E+05 8.111438 6.493678 0.444903 2.215652 0.997280 26.104879 66.566661 0.762437 0.349782 -1.149073 0.035998 0.001275 0.010028 0.037390 -0.001731 0.002705 0.008622 0.053147 -0.127405 -0.044471 -0.003458 0.047930 9.693712 16.942452 1.299777 -2.005838 5.196384 -0.392153 6.942301 0.069776 230 O 11.301308 -6.108671 14.335041 -0.406201 23.444535 0.36141895E+03 0.78512441E+04 6.379097 5.795219 0.837166 2.343657 0.999144 25.172019 62.483757 0.809130 0.348466 -1.149829 0.008400 0.001797 -0.025283 0.026702 -0.010754 0.006822 -0.007113 0.021281 0.055554 -0.024769 0.001290 0.023478 6.660040 5.969647 0.172141 -0.483281 4.695418 -0.802983 9.315054 0.288761 231 O 11.348153 14.759505 8.187201 -0.505001 29.818333 0.41620154E+03 0.93790475E+04 7.567230 6.206062 0.492918 2.227602 0.997855 26.101485 66.290604 0.783233 0.347024 -1.149421 0.015865 -0.010284 -0.008614 0.020776 -0.024196 0.050985 -0.026761 0.046474 -0.019774 -0.047105 -0.029451 0.076556 8.756238 9.920016 -1.425527 3.741755 5.063888 -0.960269 11.284811 0.071440 232 O 13.296604 14.121833 7.632285 -0.460185 24.253957 0.36418033E+03 0.79339201E+04 6.502927 5.806085 0.830143 2.340609 0.998328 25.503042 63.595495 0.809941 0.347122 -1.149835 -0.012939 0.005015 0.021384 0.025492 0.020874 -0.033203 0.011437 -0.026013 -0.017301 -0.049417 0.019086 0.030330 7.031730 6.446906 -0.162624 -1.644759 4.903200 0.617823 9.745083 0.163788 233 O 2.027502 -4.848375 11.264622 -0.553058 33.779349 0.45919419E+03 0.10594237E+05 8.213669 6.529110 0.420760 2.193213 0.998084 26.799504 68.633573 0.762588 0.348131 -1.149710 0.000075 -0.010733 0.009431 0.014288 0.007102 -0.067595 -0.015223 0.003203 -0.075272 -0.076583 0.007842 0.068742 9.784058 16.150712 2.696806 -2.696509 5.597318 -0.373769 7.604144 0.009394 234 O 1.338005 -4.974112 13.361750 -0.504957 31.817670 0.42859059E+03 0.97289795E+04 7.907726 6.333520 0.339713 2.182275 0.997866 25.956345 66.155458 0.768781 0.350977 -1.146211 0.010261 -0.015483 -0.010570 0.021372 -0.008882 0.034576 0.013038 -0.087236 0.033361 -0.066652 0.022942 0.043710 9.318007 10.188153 1.351769 4.764180 5.036806 0.780848 12.729061 0.002204 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.871135 The total net atomic charge of the unit cell is -0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 370678 The rms potential error without charges in kcal/mol is= 5.33055 The rms potential error with partial charges in kcal/mol is= 0.76101 The RRMSE value at monopole order= 0.14276 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.75587 The RRMSE value at monopole order with cloud penetration is= 0.14180 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34475 The RRMSE value at dipole order= 0.06467 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33033 The RRMSE value at dipole order with cloud penetration= 0.06197 ****************************************************** 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.