158 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.058000 0.000000 0.000000 }, { 0.000000 12.034000 0.000000 }, { -5.528918 -2.792696 14.934178 }] Co 1.016138 5.728880 3.370943 0.822497 Co 6.545183 9.529424 11.563235 0.824201 Co 4.512944 3.512424 11.563235 0.822712 Co -1.016101 -0.288120 3.370943 0.824083 Co 0.579882 9.025500 0.000000 1.012252 Co 10.478118 3.008500 0.000000 1.011971 H 7.285025 4.379722 2.661271 0.113309 H 5.809895 5.561669 3.966518 0.121258 H 6.290921 7.762678 4.507135 0.116346 H 3.213469 7.754390 2.517902 0.088998 H 5.095533 7.849768 1.248497 0.126112 H -1.388804 1.492982 14.668350 0.122123 H 2.268002 4.285501 1.054353 0.099273 H -0.624752 3.429879 4.510122 0.101384 H -2.168440 2.939162 6.111066 0.124965 H -2.070018 6.740687 7.275932 0.130056 H -0.582726 7.148193 5.579409 0.090363 H 1.756078 -1.155418 12.272907 0.112384 H 0.280933 9.696635 10.967660 0.122762 H 0.761953 7.495626 10.427043 0.114832 H -2.315477 7.503914 12.416276 0.089565 H -0.433398 7.408536 13.685681 0.125939 H 4.140117 1.731322 0.265828 0.123247 H -3.260928 -1.061197 13.879825 0.098737 H 4.904280 -0.205575 10.424056 0.101760 H 3.360575 0.285142 8.823112 0.124808 H 3.458984 8.517617 7.658246 0.130725 H 4.946295 8.110111 9.354769 0.091671 H -1.755943 4.861582 12.272907 0.113309 H -0.280813 3.679635 10.967660 0.121258 H -0.761839 1.478626 10.427043 0.116346 H 2.315613 1.486914 12.416276 0.088997 H 0.433549 1.391536 13.685681 0.126112 H 6.917886 7.748322 0.265828 0.122122 H 3.261080 4.955803 13.879825 0.099274 H 6.153834 5.811425 10.424056 0.101384 H 7.697522 6.302142 8.823112 0.124964 H 7.599100 2.500617 7.658246 0.130056 H 6.111808 2.093111 9.354769 0.090362 H 3.773004 10.396722 2.661271 0.112385 H 5.248149 -0.455331 3.966518 0.122762 H 4.767129 1.745678 4.507135 0.114832 H 7.844559 1.737390 2.517902 0.089565 H 5.962480 1.832768 1.248497 0.125939 H 1.388965 7.509982 14.668350 0.123247 H 8.790010 10.302501 1.054353 0.098738 H 0.624802 9.446879 4.510122 0.101760 H 2.168507 8.956162 6.111066 0.124809 H 2.070098 0.723687 7.275932 0.130726 H 0.582787 1.131193 5.579409 0.091671 C 8.996804 7.136462 2.810612 -0.072787 C 8.667274 5.814378 2.467126 -0.064687 C 7.485176 5.256198 2.897231 -0.104691 C 6.596117 5.958085 3.667834 -0.085991 C 6.892473 7.275656 3.990412 -0.102355 C 8.057984 7.876041 3.566282 -0.060468 C -0.746402 7.728591 2.314798 0.638447 C 9.613834 4.965975 1.675615 0.586549 C 8.321167 9.308239 3.951583 0.577914 C 3.413615 7.030426 1.968325 0.088133 C 4.552585 7.094160 1.215642 -0.167720 C 4.899802 6.012339 0.385302 0.107454 C 3.994151 4.993313 0.319591 -0.180509 C 2.857393 5.003590 1.114090 0.120815 C -0.914469 4.108932 5.074634 0.105472 C -1.832277 3.805305 6.048342 -0.182828 C -2.263535 4.767649 6.938419 0.110682 C -1.786936 6.040877 6.732327 -0.169784 C -0.883503 6.277627 5.710830 0.094406 C 3.467855 8.121842 12.123566 -0.074710 C 3.138329 9.443926 12.467052 -0.067669 C 1.956226 -2.031894 12.036947 -0.102536 C 1.067159 9.300219 11.266344 -0.088334 C 1.363511 7.982648 10.943766 -0.099640 C 2.529027 7.382263 11.367896 -0.058312 C 4.782654 7.529713 12.619380 0.641720 C 4.084898 -1.741671 13.258563 0.591720 C 2.792205 5.950065 10.982595 0.576051 C -2.115324 8.227878 12.965853 0.089124 C -0.976346 8.164144 13.718536 -0.169432 C -0.629120 9.245965 14.548876 0.109247 C -1.534770 -1.769009 14.614587 -0.182893 C -2.671537 -1.779286 13.820088 0.123036 C 4.614558 -0.884628 9.859544 0.107632 C 3.696738 -0.581001 8.885836 -0.184446 C 3.265471 10.490655 7.995759 0.111798 C 3.742072 9.217427 8.201851 -0.171413 C 4.645516 8.980677 9.223348 0.093041 C -3.467722 2.104842 12.123566 -0.072787 C -3.138192 3.426926 12.467052 -0.064685 C -1.956094 3.985106 12.036947 -0.104690 C -1.067035 3.283219 11.266344 -0.085991 C -1.363391 1.965648 10.943766 -0.102355 C -2.528902 1.365263 11.367896 -0.060468 C 6.275484 1.512713 12.619380 0.638449 C -4.084752 4.275329 13.258563 0.586552 C -2.792085 -0.066935 10.982595 0.577916 C 2.115467 2.210878 12.965853 0.088134 C 0.976497 2.147144 13.718536 -0.167721 C 0.629280 3.228965 14.548876 0.107452 C 1.534931 4.247991 14.614587 -0.180509 C 2.671689 4.237714 13.820088 0.120818 C 6.443551 5.132372 9.859544 0.105475 C 7.361359 5.435999 8.885836 -0.182827 C 7.792617 4.473655 7.995759 0.110679 C 7.316018 3.200427 8.201851 -0.169784 C 6.412585 2.963677 9.223348 0.094407 C 2.061227 1.119462 2.810612 -0.074712 C 2.390753 -0.202622 2.467126 -0.067667 C 3.572856 11.273198 2.897231 -0.102535 C 4.461923 -0.058915 3.667834 -0.088333 C 4.165571 1.258656 3.990412 -0.099640 C 3.000055 1.859041 3.566282 -0.058312 C 0.746428 1.711591 2.314798 0.641717 C 1.444184 10.982975 1.675615 0.591718 C 2.736877 3.291239 3.951583 0.576049 C 7.644406 1.013426 1.968325 0.089123 C 6.505428 1.077160 1.215642 -0.169433 C 6.158202 -0.004661 0.385302 0.109248 C 7.063852 11.010313 0.319591 -0.182894 C 8.200619 11.020590 1.114090 0.123035 C 0.914524 10.125932 5.074634 0.107631 C 1.832344 9.822305 6.048342 -0.184447 C 2.263611 -1.249351 6.938419 0.111800 C 1.787010 0.023877 6.732327 -0.171413 C 0.883566 0.260627 5.710830 0.093041 N 2.569890 5.990688 1.968325 -0.220955 N -0.423494 5.327408 4.910358 -0.240639 N -2.959050 9.267616 12.965853 -0.223170 N 5.105534 9.930896 10.023820 -0.241797 N 2.959192 3.250616 12.965853 -0.220973 N 5.952576 3.913896 10.023820 -0.240659 N 8.488132 -0.026312 1.968325 -0.223157 N 0.423548 -0.689592 4.910358 -0.241785 O 10.252984 8.199470 1.148140 -0.538026 O 0.277572 7.634106 3.013120 -0.576552 O 9.412589 9.790955 3.558217 -0.560031 O 7.470810 9.923045 4.608687 -0.592536 O -0.204563 5.077414 1.813308 -0.532480 O 9.107374 4.117659 0.890077 -0.539870 O 4.724053 7.058834 13.786038 -0.539732 O 5.806621 7.624198 11.921058 -0.577599 O 3.883632 5.467349 11.375961 -0.559013 O 1.941841 5.335259 10.325491 -0.592857 O 5.324499 -1.853110 13.120870 -0.535215 O 3.578446 -0.893355 14.044101 -0.541024 O -4.723902 1.041834 13.786038 -0.537999 O 5.251510 1.607198 11.921058 -0.576566 O -3.883507 -0.549651 11.375961 -0.560042 O -1.941728 -0.681741 10.325491 -0.592539 O 5.733645 4.163890 13.120870 -0.532505 O -3.578292 5.123645 14.044101 -0.539902 O 0.805029 2.182470 1.148140 -0.539702 O -0.277539 1.617106 3.013120 -0.577587 O 1.645450 3.773955 3.558217 -0.558998 O 3.587241 3.906045 4.608687 -0.592852 O 0.204583 11.094414 1.813308 -0.535213 O 1.950636 10.134659 0.890077 -0.541052 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 Co 1.016138 5.728880 3.370943 0.822497 114.747843 0.23695192E+04 0.78932339E+05 17.712751 14.631627 0.847119 2.109110 0.995680 48.384000 129.410828 0.542694 0.338810 -1.208313 0.012870 0.005306 -0.013597 0.019460 -0.030570 0.101483 0.090049 -0.261075 0.028305 -0.202550 0.025914 0.176636 20.887632 23.993211 -4.324291 -5.805129 19.781881 -3.384766 18.887803 2.797650 2 Co 6.545183 9.529424 11.563235 0.824201 114.550320 0.23644565E+04 0.78720342E+05 17.692911 14.616057 0.846469 2.109426 0.995648 48.339100 129.248464 0.542988 0.338813 -1.208329 0.013181 -0.005059 0.013420 0.019479 0.030834 -0.100066 0.089042 -0.262673 0.030225 -0.201879 0.025763 0.176116 20.863904 23.967966 4.316673 5.800819 19.753626 -3.377333 18.870120 2.798933 3 Co 4.512944 3.512424 11.563235 0.822712 114.729565 0.23690492E+04 0.78912391E+05 17.710640 14.629951 0.847406 2.109231 0.995679 48.380374 129.395575 0.542740 0.338800 -1.208328 -0.012855 -0.005298 0.013614 0.019460 -0.030594 0.101459 0.090039 -0.261101 0.028304 -0.202544 0.025914 0.176630 20.885090 23.990200 -4.323667 -5.804359 19.779505 -3.384365 18.885565 2.797800 4 Co -1.016101 -0.288120 3.370943 0.824083 114.559905 0.23647065E+04 0.78730953E+05 17.694028 14.616958 0.846311 2.109360 0.995649 48.341012 129.256574 0.542962 0.338819 -1.208321 -0.013188 0.005064 -0.013412 0.019480 0.030820 -0.100084 0.089051 -0.262661 0.030227 -0.201887 0.025765 0.176122 20.865235 23.969551 4.316960 5.801211 19.754847 -3.377567 18.871307 2.798848 5 Co 0.579882 9.025500 0.000000 1.012252 91.347434 0.20544910E+04 0.65898640E+05 15.235242 13.678380 0.665128 2.105710 0.997306 43.806961 114.169811 0.559162 0.341504 -1.208518 -0.019112 -0.000060 -0.000505 0.019119 -0.001599 0.000053 0.000598 0.137564 -0.169888 -0.056652 -0.040464 0.097115 16.845520 14.239434 0.000911 0.001767 18.644482 1.679470 17.652643 2.839952 6 Co 10.478118 3.008500 0.000000 1.011971 91.366066 0.20550426E+04 0.65921425E+05 15.237880 13.680722 0.664585 2.105490 0.997307 43.811960 114.191029 0.559077 0.341530 -1.208483 0.019110 0.000060 0.000502 0.019117 -0.001601 0.000053 0.000584 0.137516 -0.169882 -0.056649 -0.040442 0.097090 16.848466 14.241651 0.000901 0.001763 18.647946 1.679859 17.655800 2.839752 7 H 7.285025 4.379722 2.661271 0.113309 0.923997 0.66254494E+01 0.62186755E+02 1.578531 1.514907 -0.775157 2.511273 0.999655 3.371687 9.296571 0.502384 1.298937 -0.704730 -0.012611 -0.035491 -0.010266 0.039039 0.008750 -0.005431 0.004744 -0.009104 -0.038724 -0.016740 0.000365 0.016375 1.599137 1.396816 0.162711 0.013083 2.057424 0.216642 1.343170 0.000080 8 H 5.809895 5.561669 3.966518 0.121258 1.010739 0.70903124E+01 0.67776587E+02 1.687684 1.575041 -0.963406 2.431411 0.998097 3.416176 9.546434 0.488362 1.312048 -0.702042 -0.034189 -0.017183 0.013723 0.040651 0.003162 -0.012120 0.008441 -0.003719 -0.020984 -0.018725 0.007058 0.011668 1.733483 2.173276 0.408361 -0.250273 1.575541 -0.121878 1.451633 0.000057 9 H 6.290921 7.762678 4.507135 0.116346 1.063414 0.78112286E+01 0.75617578E+02 1.666336 1.593725 -1.026960 2.389540 0.998192 3.358633 9.094859 0.518876 1.219379 -0.723336 -0.026887 0.017762 0.022297 0.039186 0.000503 -0.012628 0.001244 0.016549 -0.014694 -0.012214 -0.005549 0.017763 1.677305 1.764760 -0.256995 -0.312775 1.648298 0.247556 1.618858 -0.000007 10 H 3.213469 7.754390 2.517902 0.088998 1.121583 0.80902555E+01 0.79803992E+02 1.796446 1.672099 -0.964915 2.414183 0.997562 3.593995 10.150648 0.479127 1.295964 -0.705307 -0.008683 0.039121 0.023889 0.046653 0.004881 -0.007995 0.013005 -0.011018 -0.006795 -0.017981 0.002020 0.015961 1.847303 1.618701 -0.225073 -0.209414 2.187255 0.496702 1.735952 0.000283 11 H 5.095533 7.849768 1.248497 0.126112 0.910994 0.65073513E+01 0.61038986E+02 1.587130 1.520270 -0.843828 2.487979 0.999165 3.380852 9.436864 0.490269 1.331891 -0.697636 0.017627 0.029855 0.000987 0.034685 0.006187 -0.006422 0.007207 -0.009567 -0.022749 -0.015220 0.002738 0.012482 1.612869 1.737662 0.340898 -0.068060 1.803896 0.020317 1.297048 0.000220 12 H -1.388804 1.492982 14.668350 0.122123 0.880465 0.64103779E+01 0.60361404E+02 1.591965 1.539993 -1.019301 2.402891 0.996787 3.560429 10.207718 0.468862 1.387347 -0.685326 0.001851 -0.023805 -0.024729 0.034375 0.006141 -0.005772 0.009888 -0.003154 -0.012509 -0.015226 0.004379 0.010847 1.600740 1.478556 -0.046444 -0.126979 1.784917 0.298633 1.538748 0.000206 13 H 2.268002 4.285501 1.054353 0.099273 0.976949 0.68412689E+01 0.65940003E+02 1.744249 1.615780 -1.335768 2.241125 0.994062 3.915625 11.623441 0.444053 1.431064 -0.675236 -0.029677 -0.035556 -0.005372 0.046624 0.004197 -0.006733 0.008029 -0.009095 -0.022086 -0.015092 0.003312 0.011780 1.828748 1.965305 0.563799 -0.069998 2.068055 -0.026004 1.452883 0.000013 14 H -0.624752 3.429879 4.510122 0.101384 1.003315 0.67732469E+01 0.64854903E+02 1.752929 1.589153 -1.234330 2.289636 0.995212 3.792337 11.071036 0.457503 1.398189 -0.681962 0.013253 -0.032517 -0.028879 0.045465 0.002999 -0.005622 0.001707 -0.012503 0.000648 -0.010309 0.003441 0.006867 1.857819 1.616089 -0.366917 -0.393688 2.015748 0.536597 1.941620 -0.000195 15 H -2.168440 2.939162 6.111066 0.124965 0.996085 0.72366486E+01 0.68817699E+02 1.609092 1.545242 -0.834700 2.489679 0.999505 3.241821 8.737034 0.520543 1.237334 -0.719777 -0.012962 -0.031393 0.000701 0.033971 0.005595 -0.008169 0.004107 -0.016476 -0.009526 -0.015186 0.003427 0.011759 1.608819 1.445236 0.217024 -0.179685 1.878573 -0.060559 1.502647 0.000353 16 H -2.070018 6.740687 7.275932 0.130056 0.989720 0.70751490E+01 0.66543325E+02 1.571495 1.504416 -0.792938 2.512285 0.999752 3.125366 8.230472 0.542882 1.199587 -0.729298 -0.010521 0.028797 0.018601 0.035861 0.001482 -0.008271 0.005261 -0.020840 -0.009234 -0.015420 0.001742 0.013678 1.582367 1.379393 -0.096021 -0.260533 1.622033 0.272764 1.745676 0.000240 17 H -0.582726 7.148193 5.579409 0.090363 1.096954 0.78259752E+01 0.76744797E+02 1.784514 1.654262 -0.988454 2.406161 0.997229 3.622540 10.282448 0.476315 1.311298 -0.701531 0.009492 0.047918 -0.005141 0.049119 0.001805 -0.008425 0.004413 -0.024470 -0.025889 -0.017291 -0.000016 0.017307 1.836486 1.542087 0.405623 -0.110690 2.385106 -0.229937 1.582266 0.000225 18 H 1.756078 -1.155418 12.272907 0.112384 0.924417 0.66271452E+01 0.62199277E+02 1.578405 1.514618 -0.779532 2.509555 0.999616 3.371082 9.291051 0.502731 1.298109 -0.704926 -0.012302 0.035864 0.009964 0.039203 -0.008955 0.005496 0.005150 -0.008921 -0.038262 -0.016922 0.000457 0.016465 1.599085 1.396538 -0.162919 -0.013168 2.057768 0.216768 1.342949 0.000080 19 H 0.280933 9.696635 10.967660 0.122762 1.005544 0.70448568E+01 0.67200375E+02 1.678214 1.567161 -0.948334 2.437903 0.998264 3.403293 9.484964 0.491157 1.307333 -0.703024 -0.033780 0.017655 -0.013976 0.040597 -0.003175 0.011741 0.008536 -0.003391 -0.020839 -0.018432 0.006966 0.011466 1.723301 2.158335 -0.404021 0.247617 1.567123 -0.120572 1.444445 0.000057 20 H 0.761953 7.495626 10.427043 0.114832 1.067642 0.78485439E+01 0.76065273E+02 1.670374 1.597194 -1.030966 2.387133 0.998201 3.365738 9.117670 0.518503 1.218871 -0.723450 -0.026944 -0.018017 -0.022589 0.039508 0.000230 0.012522 0.000868 0.016433 -0.014184 -0.011819 -0.005799 0.017619 1.681503 1.769473 0.258334 0.314362 1.652251 0.248748 1.622786 -0.000007 21 H -2.315477 7.503914 12.416276 0.089565 1.121315 0.80890745E+01 0.79810311E+02 1.798164 1.673507 -0.971171 2.412034 0.997489 3.595251 10.164022 0.478144 1.298337 -0.704800 -0.009298 -0.038944 -0.023586 0.046470 -0.005116 0.007589 0.013310 -0.010812 -0.006420 -0.017963 0.001798 0.016164 1.849142 1.620027 0.225486 0.209791 2.189770 0.497696 1.737628 0.000283 22 H -0.433398 7.408536 13.685681 0.125939 0.911569 0.65139695E+01 0.61127685E+02 1.589027 1.522013 -0.845922 2.486976 0.999169 3.384050 9.453449 0.489431 1.333589 -0.697288 0.017890 -0.030266 -0.000285 0.035160 -0.005521 0.006270 0.007264 -0.009431 -0.023263 -0.014954 0.002767 0.012187 1.614835 1.739855 -0.341555 0.068159 1.806241 0.020376 1.298409 0.000220 23 H 4.140117 1.731322 0.265828 0.123247 0.876149 0.63709225E+01 0.59899843E+02 1.587371 1.535781 -1.018810 2.404180 0.996817 3.549457 10.169997 0.469240 1.388314 -0.685178 0.001689 0.023497 0.024643 0.034091 -0.005494 0.005708 0.009645 -0.002924 -0.012566 -0.014702 0.004356 0.010346 1.596078 1.474543 0.046198 0.126402 1.779344 0.297102 1.534345 0.000206 24 H -3.260928 -1.061197 13.879825 0.098737 0.976851 0.68393799E+01 0.65914519E+02 1.743999 1.615454 -1.333853 2.241978 0.994045 3.914638 11.618300 0.444159 1.430882 -0.675285 -0.030226 0.036102 0.005372 0.047390 -0.003454 0.006418 0.007995 -0.008941 -0.021654 -0.014502 0.002964 0.011538 1.828520 1.965002 -0.563962 0.069891 2.068035 -0.025958 1.452522 0.000013 25 H 4.904280 -0.205575 10.424056 0.101760 1.004979 0.67835886E+01 0.64958430E+02 1.752402 1.588433 -1.228996 2.291503 0.995304 3.790807 11.055677 0.458586 1.394792 -0.682590 0.013710 0.032389 0.028279 0.045130 -0.003615 0.005315 0.002135 -0.012364 0.001396 -0.010383 0.003351 0.007033 1.857359 1.615385 0.367148 0.393682 2.015566 0.537028 1.941126 -0.000197 26 H 3.360575 0.285142 8.823112 0.124808 0.993430 0.72098360E+01 0.68466388E+02 1.602736 1.539588 -0.823454 2.493713 0.999541 3.236532 8.703049 0.523166 1.232863 -0.720774 -0.013108 0.031957 -0.000525 0.034544 -0.005385 0.007840 0.004556 -0.016012 -0.009049 -0.014830 0.003270 0.011560 1.602394 1.440013 -0.215333 0.178503 1.870033 -0.060049 1.497136 0.000353 27 H 3.458984 8.517617 7.658246 0.130725 0.986829 0.70508187E+01 0.66270260E+02 1.570033 1.503134 -0.793821 2.513311 0.999757 3.120403 8.219867 0.542300 1.201676 -0.728840 -0.010589 -0.028895 -0.018500 0.035907 -0.001984 0.008511 0.005051 -0.020770 -0.008943 -0.015709 0.002259 0.013450 1.580866 1.378252 0.095812 0.260039 1.620491 0.272242 1.743854 0.000240 28 H 4.946295 8.110111 9.354769 0.091671 1.095018 0.78091791E+01 0.76531984E+02 1.781523 1.651797 -0.986764 2.406892 0.997183 3.618202 10.263850 0.477012 1.310204 -0.701742 0.009502 -0.047107 0.005328 0.048350 -0.001982 0.008859 0.004313 -0.024590 -0.026413 -0.017807 0.000388 0.017419 1.833283 1.539790 -0.404433 0.110376 2.380194 -0.229251 1.579866 0.000225 29 H -1.755943 4.861582 12.272907 0.113309 0.923990 0.66253848E+01 0.62185974E+02 1.578522 1.514899 -0.775146 2.511279 0.999655 3.371668 9.296495 0.502386 1.298935 -0.704730 0.012611 0.035491 0.010266 0.039039 0.008750 -0.005431 0.004744 -0.009104 -0.038724 -0.016740 0.000366 0.016374 1.599127 1.396808 0.162709 0.013083 2.057410 0.216640 1.343163 0.000080 30 H -0.280813 3.679635 10.967660 0.121258 1.010734 0.70902745E+01 0.67776157E+02 1.687682 1.575039 -0.963400 2.431414 0.998097 3.416172 9.546428 0.488362 1.312051 -0.702041 0.034190 0.017183 -0.013723 0.040651 0.003162 -0.012120 0.008441 -0.003718 -0.020984 -0.018725 0.007058 0.011668 1.733481 2.173273 0.408360 -0.250273 1.575539 -0.121877 1.451631 0.000057 31 H -0.761839 1.478626 10.427043 0.116346 1.063412 0.78112118E+01 0.75617370E+02 1.666334 1.593723 -1.026959 2.389541 0.998192 3.358630 9.094846 0.518877 1.219379 -0.723336 0.026887 -0.017762 -0.022297 0.039186 0.000503 -0.012628 0.001244 0.016549 -0.014695 -0.012214 -0.005549 0.017762 1.677303 1.764757 -0.256994 -0.312774 1.648296 0.247555 1.618855 -0.000007 32 H 2.315613 1.486914 12.416276 0.088997 1.121599 0.80903998E+01 0.79805838E+02 1.796468 1.672118 -0.964942 2.414170 0.997561 3.594033 10.150810 0.479122 1.295970 -0.705306 0.008683 -0.039121 -0.023889 0.046653 0.004880 -0.007994 0.013006 -0.011017 -0.006796 -0.017980 0.002018 0.015962 1.847326 1.618720 -0.225077 -0.209418 2.187285 0.496711 1.735972 0.000282 33 H 0.433549 1.391536 13.685681 0.126112 0.910995 0.65073613E+01 0.61039104E+02 1.587131 1.520271 -0.843828 2.487979 0.999165 3.380856 9.436877 0.490269 1.331890 -0.697636 -0.017627 -0.029855 -0.000987 0.034685 0.006187 -0.006422 0.007207 -0.009567 -0.022749 -0.015220 0.002738 0.012482 1.612870 1.737663 0.340898 -0.068060 1.803897 0.020317 1.297048 0.000220 34 H 6.917886 7.748322 0.265828 0.122122 0.880464 0.64103737E+01 0.60361346E+02 1.591964 1.539992 -1.019297 2.402893 0.996787 3.560426 10.207703 0.468863 1.387346 -0.685326 -0.001851 0.023805 0.024729 0.034375 0.006141 -0.005772 0.009888 -0.003154 -0.012510 -0.015226 0.004379 0.010847 1.600739 1.478555 -0.046444 -0.126979 1.784916 0.298633 1.538747 0.000206 35 H 3.261080 4.955803 13.879825 0.099274 0.976942 0.68412021E+01 0.65939214E+02 1.744242 1.615774 -1.335764 2.241128 0.994062 3.915610 11.623393 0.444053 1.431067 -0.675235 0.029677 0.035556 0.005372 0.046624 0.004197 -0.006733 0.008029 -0.009096 -0.022085 -0.015092 0.003311 0.011780 1.828740 1.965297 0.563796 -0.069998 2.068046 -0.026004 1.452877 0.000013 36 H 6.153834 5.811425 10.424056 0.101384 1.003309 0.67731996E+01 0.64854398E+02 1.752930 1.589153 -1.234330 2.289638 0.995212 3.792337 11.071066 0.457500 1.398199 -0.681960 -0.013253 0.032517 0.028880 0.045465 0.002999 -0.005622 0.001707 -0.012503 0.000649 -0.010308 0.003441 0.006867 1.857820 1.616090 -0.366918 -0.393688 2.015749 0.536597 1.941620 -0.000195 37 H 7.697522 6.302142 8.823112 0.124964 0.996091 0.72367002E+01 0.68818343E+02 1.609101 1.545250 -0.834700 2.489679 0.999505 3.241832 8.737086 0.520540 1.237338 -0.719777 0.012962 0.031393 -0.000700 0.033971 0.005595 -0.008169 0.004106 -0.016476 -0.009525 -0.015186 0.003427 0.011759 1.608828 1.445244 0.217026 -0.179687 1.878585 -0.060560 1.502655 0.000353 38 H 7.599100 2.500617 7.658246 0.130056 0.989720 0.70751428E+01 0.66543245E+02 1.571494 1.504415 -0.792937 2.512285 0.999752 3.125365 8.230465 0.542883 1.199586 -0.729299 0.010521 -0.028797 -0.018601 0.035861 0.001482 -0.008271 0.005261 -0.020840 -0.009235 -0.015420 0.001742 0.013678 1.582366 1.379392 -0.096022 -0.260533 1.622031 0.272764 1.745675 0.000240 39 H 6.111808 2.093111 9.354769 0.090362 1.096961 0.78260475E+01 0.76745777E+02 1.784531 1.654276 -0.988466 2.406156 0.997229 3.622570 10.282592 0.476310 1.311308 -0.701529 -0.009492 -0.047918 0.005141 0.049119 0.001805 -0.008424 0.004413 -0.024471 -0.025888 -0.017291 -0.000016 0.017307 1.836503 1.542100 0.405628 -0.110692 2.385130 -0.229940 1.582280 0.000225 40 H 3.773004 10.396722 2.661271 0.112385 0.924414 0.66271188E+01 0.62198958E+02 1.578401 1.514615 -0.779526 2.509559 0.999616 3.371073 9.291016 0.502732 1.298108 -0.704926 0.012302 -0.035864 -0.009964 0.039203 -0.008955 0.005497 0.005150 -0.008921 -0.038261 -0.016922 0.000457 0.016465 1.599081 1.396535 -0.162918 -0.013167 2.057762 0.216767 1.342946 0.000080 41 H 5.248149 -0.455331 3.966518 0.122762 1.005548 0.70448877E+01 0.67200737E+02 1.678217 1.567163 -0.948339 2.437900 0.998264 3.403298 9.484980 0.491157 1.307331 -0.703024 0.033780 -0.017655 0.013976 0.040597 -0.003175 0.011741 0.008536 -0.003391 -0.020839 -0.018432 0.006966 0.011466 1.723304 2.158340 -0.404022 0.247618 1.567126 -0.120572 1.444447 0.000057 42 H 4.767129 1.745678 4.507135 0.114832 1.067645 0.78485728E+01 0.76065629E+02 1.670378 1.597197 -1.030969 2.387132 0.998201 3.365744 9.117693 0.518502 1.218871 -0.723450 0.026944 0.018016 0.022589 0.039508 0.000230 0.012522 0.000868 0.016433 -0.014184 -0.011819 -0.005799 0.017619 1.681507 1.769477 0.258335 0.314363 1.652255 0.248749 1.622790 -0.000007 43 H 7.844559 1.737390 2.517902 0.089565 1.121309 0.80890106E+01 0.79809446E+02 1.798151 1.673495 -0.971162 2.412038 0.997489 3.595229 10.163913 0.478148 1.298329 -0.704802 0.009297 0.038944 0.023586 0.046469 -0.005117 0.007589 0.013310 -0.010812 -0.006420 -0.017963 0.001799 0.016164 1.849128 1.620015 0.225484 0.209789 2.189752 0.497691 1.737616 0.000283 44 H 5.962480 1.832768 1.248497 0.125939 0.911570 0.65139802E+01 0.61127830E+02 1.589030 1.522016 -0.845925 2.486974 0.999169 3.384056 9.453479 0.489430 1.333592 -0.697287 -0.017890 0.030266 0.000285 0.035160 -0.005521 0.006270 0.007265 -0.009431 -0.023263 -0.014954 0.002767 0.012187 1.614838 1.739858 -0.341555 0.068159 1.806244 0.020376 1.298411 0.000220 45 H 1.388965 7.509982 14.668350 0.123247 0.876147 0.63709031E+01 0.59899612E+02 1.587369 1.535779 -1.018808 2.404181 0.996817 3.549451 10.169975 0.469240 1.388314 -0.685178 -0.001689 -0.023497 -0.024643 0.034091 -0.005494 0.005708 0.009645 -0.002924 -0.012566 -0.014702 0.004356 0.010346 1.596075 1.474541 0.046198 0.126402 1.779341 0.297101 1.534343 0.000206 46 H 8.790010 10.302501 1.054353 0.098738 0.976845 0.68393300E+01 0.65913930E+02 1.743994 1.615449 -1.333852 2.241980 0.994045 3.914627 11.618265 0.444159 1.430884 -0.675285 0.030226 -0.036102 -0.005372 0.047390 -0.003454 0.006419 0.007995 -0.008942 -0.021653 -0.014502 0.002963 0.011538 1.828514 1.964996 -0.563959 0.069891 2.068028 -0.025958 1.452519 0.000013 47 H 0.624802 9.446879 4.510122 0.101760 1.004979 0.67835859E+01 0.64958344E+02 1.752396 1.588428 -1.228990 2.291504 0.995305 3.790796 11.055610 0.458589 1.394784 -0.682591 -0.013709 -0.032389 -0.028279 0.045130 -0.003615 0.005315 0.002134 -0.012365 0.001395 -0.010384 0.003351 0.007033 1.857353 1.615379 0.367146 0.393680 2.015558 0.537025 1.941120 -0.000197 48 H 2.168507 8.956162 6.111066 0.124809 0.993419 0.72097321E+01 0.68465074E+02 1.602717 1.539570 -0.823452 2.493714 0.999541 3.236509 8.702933 0.523173 1.232852 -0.720776 0.013108 -0.031957 0.000525 0.034544 -0.005385 0.007840 0.004556 -0.016012 -0.009049 -0.014830 0.003270 0.011560 1.602374 1.439996 -0.215328 0.178500 1.870008 -0.060048 1.497118 0.000353 49 H 2.070098 0.723687 7.275932 0.130726 0.986829 0.70508186E+01 0.66270281E+02 1.570035 1.503136 -0.793822 2.513311 0.999757 3.120403 8.219877 0.542299 1.201678 -0.728839 0.010589 0.028895 0.018500 0.035907 -0.001984 0.008511 0.005051 -0.020770 -0.008943 -0.015709 0.002259 0.013450 1.580868 1.378253 0.095811 0.260040 1.620493 0.272242 1.743857 0.000240 50 H 0.582787 1.131193 5.579409 0.091671 1.095018 0.78091742E+01 0.76531871E+02 1.781518 1.651792 -0.986760 2.406893 0.997183 3.618193 10.263797 0.477015 1.310198 -0.701743 -0.009502 0.047106 -0.005328 0.048349 -0.001982 0.008860 0.004313 -0.024589 -0.026414 -0.017807 0.000388 0.017419 1.833278 1.539786 -0.404432 0.110376 2.380186 -0.229251 1.579861 0.000225 51 C 8.996804 7.136462 2.810612 -0.072787 37.613921 0.52031416E+03 0.12806793E+05 9.983280 7.860151 -0.327294 1.880651 0.998316 29.698559 87.633732 0.558861 0.445274 -1.045522 -0.037279 -0.007508 0.010877 0.039553 0.000498 0.030715 -0.024362 0.002090 0.108080 -0.038847 -0.017722 0.056570 11.316536 12.363023 1.257884 -3.336232 13.699010 1.588791 7.887574 0.003123 52 C 8.667274 5.814378 2.467126 -0.064687 35.959327 0.48876013E+03 0.11844067E+05 9.650728 7.554903 -0.235242 1.920119 0.998609 29.018425 84.976615 0.577175 0.437918 -1.049830 -0.036412 0.024937 0.020598 0.048703 -0.002405 0.010177 0.006700 -0.002778 0.037546 -0.014517 -0.003493 0.018010 11.058879 12.497762 -0.508367 -3.340357 12.846573 2.752466 7.832301 0.003272 53 C 7.485176 5.256198 2.897231 -0.104691 29.755270 0.43867917E+03 0.10398451E+05 8.491490 7.134962 -0.000409 1.977209 0.999399 29.595304 87.114751 0.593768 0.435179 -1.046277 0.000896 0.025104 0.001607 0.025171 0.015248 0.016533 0.001855 -0.031188 -0.022643 -0.028710 0.001051 0.027658 9.076291 11.310239 0.300113 -2.799732 9.144502 1.544253 6.774131 0.000247 54 C 6.596117 5.958085 3.667834 -0.085991 28.497324 0.41013432E+03 0.95268771E+04 8.155190 6.805521 0.204231 2.053790 0.999561 28.498888 82.115442 0.622664 0.423475 -1.057057 0.019413 0.008788 -0.006881 0.022393 0.013815 -0.014930 0.004082 0.006414 -0.018032 -0.022231 0.001261 0.020971 8.671603 10.083121 1.132716 -2.043650 9.635763 1.369300 6.295925 0.001822 55 C 6.892473 7.275656 3.990412 -0.102355 30.084302 0.43330212E+03 0.10213478E+05 8.463840 7.019648 -0.020859 1.963447 0.999671 29.502875 85.885852 0.609329 0.426453 -1.054254 0.013271 -0.009477 -0.010460 0.019374 -0.016345 -0.010061 -0.000333 0.023078 0.040910 -0.027445 0.004994 0.022451 9.006657 9.820774 2.052397 -1.778140 11.037480 1.236844 6.161716 0.000599 56 C 8.057984 7.876041 3.566282 -0.060468 37.262577 0.48626777E+03 0.11721365E+05 9.718323 7.394733 0.017659 2.000016 0.999415 28.547569 82.287905 0.602563 0.421697 -1.064055 -0.007737 -0.040897 -0.011518 0.043186 -0.003544 0.000673 -0.002007 0.016178 0.033436 -0.014534 0.003119 0.011415 11.133533 10.991065 1.924294 -2.375749 15.523261 2.039031 6.886274 0.005093 57 C -0.746402 7.728591 2.314798 0.638447 20.512112 0.24537773E+03 0.51194584E+04 7.217029 5.815198 -0.365890 1.927809 0.999169 23.333513 68.250456 0.568057 0.516803 -0.984775 0.046486 0.041555 -0.019910 0.065453 -0.021080 -0.001985 0.065953 -0.117005 -0.069115 -0.062133 -0.044586 0.106719 7.998798 8.771324 0.793097 0.116375 6.605890 -2.519143 8.619181 0.009504 58 C 9.613834 4.965975 1.675615 0.586549 21.886258 0.25387461E+03 0.53155524E+04 7.346729 5.751087 -0.151978 2.006922 0.999431 22.991257 66.285193 0.598777 0.488553 -1.003682 0.029643 -0.033497 -0.042827 0.061927 0.022576 -0.003547 -0.098036 -0.063602 0.072902 -0.081324 -0.040746 0.122071 8.313676 9.795856 -1.204602 -0.493298 8.057723 3.285360 7.087448 0.000470 59 C 8.321167 9.308239 3.951583 0.577914 22.913193 0.25810991E+03 0.54108825E+04 7.461412 5.743216 -0.128717 2.004985 0.999418 23.129891 66.095526 0.609685 0.479222 -1.011467 0.027291 0.045494 0.010879 0.054156 -0.012200 0.057165 -0.047510 0.050897 0.181180 -0.073891 -0.033496 0.107387 8.334681 8.662704 1.328153 -1.801408 10.894705 1.069184 5.446634 0.000820 60 C 3.413615 7.030426 1.968325 0.088133 26.691318 0.34218137E+03 0.76330355E+04 7.947353 6.306763 0.019495 2.019701 0.999475 26.582252 76.243700 0.629908 0.435901 -1.044418 -0.023965 -0.036459 -0.025949 0.050764 -0.014752 0.035465 0.000593 -0.046779 0.028596 -0.051872 0.017394 0.034478 8.900708 11.157601 1.510015 -2.986289 9.027943 1.206813 6.516581 -0.001437 61 C 4.552585 7.094160 1.215642 -0.167720 31.985126 0.46247274E+03 0.11067152E+05 8.865894 7.275059 0.044179 1.995417 0.999007 29.659301 86.665414 0.596401 0.429159 -1.053818 -0.011152 -0.000744 -0.011930 0.016348 0.008946 0.015180 -0.011257 -0.021813 -0.024801 -0.027540 0.007563 0.019977 9.803242 13.051420 0.595639 -3.815665 8.736819 1.554352 7.621489 0.001364 62 C 4.899802 6.012339 0.385302 0.107454 33.602514 0.40817504E+03 0.94355291E+04 9.246381 6.860184 -0.127114 1.980653 0.999378 26.241301 74.533847 0.612816 0.432371 -1.055422 -0.009093 0.003521 0.001155 0.009819 -0.006243 -0.000956 -0.002348 0.000980 0.005333 -0.007746 0.002138 0.005608 11.307750 17.384989 2.024010 -5.064524 8.512846 1.072479 8.025415 -0.005597 63 C 3.994151 4.993313 0.319591 -0.180509 32.581111 0.45461975E+03 0.10839494E+05 8.961100 7.181177 0.104237 2.013916 0.998993 29.723695 86.871322 0.603909 0.425377 -1.055495 -0.015613 0.011131 -0.008156 0.020838 -0.015020 0.008344 0.007918 -0.017105 0.025189 -0.025229 0.010051 0.015177 10.276779 14.305535 2.964580 -3.684652 8.958405 0.654510 7.566398 0.001121 64 C 2.857393 5.003590 1.114090 0.120815 26.000538 0.34815544E+03 0.78312993E+04 8.022813 6.505846 -0.192934 1.969773 0.997489 26.364284 76.934891 0.597282 0.455896 -1.028643 0.001165 0.050872 0.014758 0.052982 -0.011543 0.038678 -0.022526 -0.017299 0.019001 -0.043069 -0.007627 0.050696 9.032671 11.134093 1.914553 -3.384487 8.624383 0.897463 7.339536 -0.004006 65 C -0.914469 4.108932 5.074634 0.105472 26.999249 0.33590354E+03 0.74618117E+04 8.100073 6.293677 -0.094225 1.994994 0.998923 26.118322 74.869105 0.623521 0.442207 -1.040198 0.009138 0.052394 0.009351 0.054001 -0.016732 0.042648 0.012431 0.017113 0.014978 -0.048494 0.000131 0.048363 9.364792 8.059669 0.092320 -4.836296 9.273403 0.587371 10.761303 -0.006926 66 C -1.832277 3.805305 6.048342 -0.182828 33.071897 0.42527965E+03 0.99277650E+04 8.928731 6.845808 0.288148 2.069070 0.999791 29.085906 82.894581 0.634926 0.413244 -1.067919 -0.001590 0.009984 -0.005596 0.011556 0.015859 0.015493 -0.004867 -0.019845 -0.045930 -0.029341 0.002679 0.026662 10.570067 9.308865 0.288884 -6.457433 8.401386 0.767876 13.999949 0.000733 67 C -2.263535 4.767649 6.938419 0.110682 35.713683 0.38874581E+03 0.88398401E+04 9.567718 6.619432 -0.045604 2.006471 0.999336 25.710260 71.428964 0.637266 0.422675 -1.065944 0.008445 -0.000491 -0.004966 0.009809 0.000187 -0.001642 -0.002395 0.002112 0.010167 -0.003622 -0.001079 0.004702 12.585671 11.234505 1.782454 -8.836361 9.045842 -1.265923 17.476665 -0.009899 68 C -1.786936 6.040877 6.732327 -0.169784 31.880992 0.42539712E+03 0.99383836E+04 8.768825 6.904312 0.219911 2.053064 0.999626 28.934597 82.691316 0.623889 0.420221 -1.062689 0.000535 0.001416 -0.009886 0.010001 -0.019044 0.007799 0.013888 -0.018845 0.001294 -0.028484 0.004405 0.024080 10.017760 8.468147 1.955629 -5.359667 9.005370 -1.452677 12.579765 0.000846 69 C -0.883503 6.277627 5.710830 0.094406 26.628283 0.33699983E+03 0.74759913E+04 7.912677 6.232011 0.071295 2.035291 0.999688 26.333902 74.901842 0.638865 0.432173 -1.048461 -0.009556 -0.040875 -0.018513 0.045879 -0.003298 0.040962 -0.004244 -0.030820 -0.065638 -0.055070 0.022173 0.032897 8.972133 7.100881 1.006160 -4.033617 9.142982 -0.243446 10.672535 -0.005036 70 C 3.467855 8.121842 12.123566 -0.074710 37.715944 0.52191707E+03 0.12860177E+05 10.013877 7.882266 -0.336480 1.877264 0.998283 29.773840 87.993934 0.556838 0.446408 -1.044528 -0.037900 0.007836 -0.010527 0.040108 -0.001493 -0.032040 -0.022994 0.001737 0.109582 -0.039841 -0.017074 0.056914 11.352835 12.402544 -1.262626 3.347847 13.744934 1.593665 7.911025 0.003125 71 C 3.138329 9.443926 12.467052 -0.067669 36.027774 0.48992343E+03 0.11880115E+05 9.664417 7.565120 -0.242451 1.917521 0.998598 29.062842 85.153557 0.576606 0.438061 -1.049674 -0.035737 -0.025200 -0.021654 0.048796 -0.000414 -0.010700 0.005248 -0.003672 0.039234 -0.013145 -0.005439 0.018583 11.075052 12.515251 0.509083 3.344833 12.866698 2.757727 7.843206 0.003274 72 C 1.956226 -2.031894 12.036947 -0.102536 29.681128 0.43726519E+03 0.10356734E+05 8.478078 7.123888 -0.006392 1.976175 0.999411 29.548944 86.948340 0.594166 0.435232 -1.046228 0.001515 -0.025194 0.000215 0.025240 -0.018854 -0.017117 0.002029 -0.032536 -0.023582 -0.030940 -0.000203 0.031143 9.061559 11.287222 -0.302074 2.792299 9.134391 1.542179 6.763065 0.000246 73 C 1.067159 9.300219 11.266344 -0.088334 28.588150 0.41200689E+03 0.95817124E+04 8.175429 6.825047 0.199553 2.051474 0.999540 28.556660 82.342774 0.621197 0.423973 -1.056699 0.019858 -0.009685 0.007976 0.023490 -0.009320 0.015214 0.004950 0.006099 -0.015235 -0.020463 0.002653 0.017810 8.691666 10.101802 -1.129368 2.046341 9.660613 1.376183 6.312583 0.001821 74 C 1.363511 7.982648 10.943766 -0.099640 30.011619 0.43194420E+03 0.10173477E+05 8.449786 7.008111 -0.016780 1.965326 0.999670 29.458641 85.723239 0.609900 0.426389 -1.054295 0.013285 0.009144 0.009639 0.018789 0.017646 0.011024 0.001656 0.022405 0.038639 -0.027733 0.003440 0.024294 8.991306 9.805025 -2.041289 1.778321 11.014843 1.237209 6.154048 0.000600 75 C 2.529027 7.382263 11.367896 -0.058312 37.167534 0.48479987E+03 0.11676633E+05 9.701838 7.383280 0.016265 2.000220 0.999413 28.497748 82.099504 0.603092 0.421665 -1.064123 -0.007830 0.039683 0.012027 0.042199 0.004509 -0.000599 -0.000458 0.014331 0.030637 -0.013576 0.003289 0.010287 11.113985 10.972817 -1.917441 2.372549 15.493151 2.036286 6.875986 0.005094 76 C 4.782654 7.529713 12.619380 0.641720 20.484017 0.24497362E+03 0.51092897E+04 7.212632 5.811718 -0.360677 1.929518 0.999138 23.315348 68.201772 0.567994 0.517036 -0.984593 0.047751 -0.041143 0.020262 0.066208 0.021660 0.002260 0.063455 -0.116073 -0.071457 -0.060779 -0.043934 0.104713 7.993854 8.766239 -0.792950 -0.116410 6.601361 -2.516706 8.613964 0.009497 77 C 4.084898 -1.741671 13.258563 0.591720 21.766079 0.25221931E+03 0.52726841E+04 7.324437 5.735157 -0.146555 2.009547 0.999410 22.913366 66.026402 0.599114 0.489039 -1.003353 0.029886 0.034036 0.042394 0.062040 -0.020923 0.003373 -0.096380 -0.061985 0.069189 -0.079576 -0.039889 0.119465 8.287485 9.763390 1.198845 0.490247 8.032906 3.273517 7.066161 0.000455 78 C 2.792205 5.950065 10.982595 0.576051 22.922819 0.25825783E+03 0.54143333E+04 7.459819 5.742252 -0.127210 2.005428 0.999417 23.139783 66.108951 0.610200 0.478787 -1.011776 0.027611 -0.045861 -0.010922 0.054634 0.014090 -0.056767 -0.048584 0.051256 0.186029 -0.074707 -0.034314 0.109021 8.332646 8.661223 -1.325835 1.801140 10.890953 1.069617 5.445761 0.000821 79 C -2.115324 8.227878 12.965853 0.089124 26.659376 0.34166913E+03 0.76181640E+04 7.937525 6.298833 0.022511 2.020787 0.999503 26.563880 76.154481 0.630835 0.435457 -1.044765 -0.022047 0.037669 0.027583 0.051632 0.014419 -0.037512 0.001324 -0.046569 0.028634 -0.053564 0.018092 0.035472 8.889703 11.142338 -1.507551 2.982344 9.017349 1.206295 6.509421 -0.001442 80 C -0.976346 8.164144 13.718536 -0.169432 32.029741 0.46327618E+03 0.11090267E+05 8.869556 7.277529 0.043580 1.994879 0.999035 29.687942 86.740715 0.596822 0.428706 -1.054184 -0.010988 -0.000076 0.012229 0.016441 -0.008545 -0.016997 -0.009386 -0.022043 -0.025416 -0.028340 0.009382 0.018959 9.807896 13.058640 -0.597457 3.817484 8.740833 1.554708 7.624216 0.001364 81 C -0.629120 9.245965 14.548876 0.109247 33.568834 0.40765804E+03 0.94211666E+04 9.243415 6.858066 -0.128618 1.980582 0.999350 26.224311 74.490892 0.612574 0.432652 -1.055186 -0.009414 -0.002618 -0.000655 0.009793 0.007570 0.000569 0.000542 -0.000420 0.005266 -0.008451 0.001634 0.006817 11.304299 17.379382 -2.021853 5.063454 8.509821 1.072685 8.023694 -0.005597 82 C -1.534770 -1.769009 14.614587 -0.182893 32.626833 0.45548062E+03 0.10864186E+05 8.967003 7.186397 0.104875 2.013888 0.999010 29.743563 86.920686 0.603942 0.425191 -1.055705 -0.016504 -0.010747 0.006788 0.020831 0.015455 -0.010557 0.007623 -0.017406 0.026653 -0.026881 0.012254 0.014627 10.283954 14.318823 -2.968074 3.687547 8.962759 0.652750 7.570279 0.001122 83 C -2.671537 -1.779286 13.820088 0.123036 25.965048 0.34757333E+03 0.78141587E+04 8.011631 6.497239 -0.183556 1.973038 0.997454 26.340704 76.821237 0.598174 0.455452 -1.028995 0.002479 -0.051815 -0.015339 0.054094 0.010067 -0.038756 -0.022622 -0.017285 0.020875 -0.043373 -0.006866 0.050239 9.019545 11.117072 -1.912800 3.377307 8.613711 0.895984 7.327851 -0.004008 84 C 4.614558 -0.884628 9.859544 0.107632 26.881719 0.33407801E+03 0.74101690E+04 8.073709 6.274435 -0.088853 1.997812 0.998961 26.042949 74.564818 0.624875 0.441909 -1.040511 0.008262 -0.052937 -0.009604 0.054432 0.014378 -0.042198 0.010537 0.017217 0.015973 -0.045613 -0.002361 0.047974 9.332702 8.030574 -0.089342 4.815607 9.245672 0.589538 10.721860 -0.006919 85 C 3.696738 -0.581001 8.885836 -0.184446 33.169378 0.42688473E+03 0.99747843E+04 8.948517 6.861589 0.284246 2.067099 0.999780 29.134196 83.076354 0.633787 0.413590 -1.067679 -0.001127 -0.010051 0.004950 0.011260 -0.016904 -0.016604 -0.006782 -0.020221 -0.045565 -0.031550 0.004108 0.027442 10.594285 9.330375 -0.286127 6.475333 8.414983 0.771244 14.037496 0.000730 86 C 3.265471 10.490655 7.995759 0.111798 35.680713 0.38832434E+03 0.88275278E+04 9.560248 6.614538 -0.044500 2.006845 0.999381 25.697934 71.374871 0.637714 0.422509 -1.066089 0.007175 0.000167 0.004740 0.008601 -0.002110 0.000017 -0.001969 0.002112 0.006609 -0.003930 0.000740 0.003190 12.575276 11.226084 -1.782986 8.828169 9.039549 -1.267821 17.460196 -0.009899 87 C 3.742072 9.217427 8.201851 -0.171413 31.938290 0.42634345E+03 0.99658789E+04 8.777618 6.910673 0.218755 2.052393 0.999618 28.967920 82.804910 0.623789 0.420061 -1.062806 0.001233 -0.001156 0.010798 0.010930 0.020503 -0.008256 0.015508 -0.018166 0.001640 -0.030632 0.004921 0.025711 10.028594 8.477226 -1.958912 5.366514 9.013926 -1.456396 12.594630 0.000847 88 C 4.645516 8.980677 9.223348 0.093041 26.653367 0.33740077E+03 0.74876452E+04 7.920252 6.238233 0.063943 2.033035 0.999688 26.350331 74.979855 0.638114 0.432522 -1.048174 -0.010722 0.041422 0.017732 0.046315 0.004035 -0.042149 -0.004030 -0.029365 -0.063920 -0.055697 0.021644 0.034052 8.981050 7.108482 -1.006508 4.039333 9.147955 -0.244211 10.686712 -0.005034 89 C -3.467722 2.104842 12.123566 -0.072787 37.613974 0.52031551E+03 0.12806834E+05 9.983285 7.860160 -0.327298 1.880649 0.998316 29.698588 87.633830 0.558861 0.445274 -1.045522 0.037278 0.007509 -0.010880 0.039553 0.000499 0.030715 -0.024360 0.002090 0.108076 -0.038847 -0.017721 0.056568 11.316538 12.363001 1.257875 -3.336218 13.699042 1.588810 7.887570 0.003123 90 C -3.138192 3.426926 12.467052 -0.064685 35.959280 0.48875872E+03 0.11844027E+05 9.650729 7.554898 -0.235248 1.920118 0.998609 29.018402 84.976582 0.577175 0.437919 -1.049829 0.036411 -0.024936 -0.020599 0.048702 -0.002405 0.010178 0.006700 -0.002779 0.037549 -0.014519 -0.003493 0.018012 11.058886 12.497750 -0.508392 -3.340359 12.846594 2.752490 7.832312 0.003271 91 C -1.956094 3.985106 12.036947 -0.104690 29.755179 0.43867754E+03 0.10398400E+05 8.491468 7.134946 -0.000396 1.977214 0.999399 29.595220 87.114381 0.593769 0.435178 -1.046277 -0.000897 -0.025103 -0.001607 0.025170 0.015246 0.016532 0.001857 -0.031188 -0.022642 -0.028708 0.001051 0.027658 9.076268 11.310211 0.300101 -2.799728 9.144475 1.544253 6.774118 0.000247 92 C -1.067035 3.283219 11.266344 -0.085991 28.497308 0.41013408E+03 0.95268685E+04 8.155184 6.805515 0.204237 2.053792 0.999561 28.498867 82.115327 0.622665 0.423475 -1.057057 -0.019413 -0.008788 0.006881 0.022393 0.013815 -0.014929 0.004082 0.006416 -0.018034 -0.022231 0.001260 0.020971 8.671595 10.083113 1.132715 -2.043646 9.635756 1.369298 6.295918 0.001822 93 C -1.363391 1.965648 10.943766 -0.102355 30.084294 0.43330209E+03 0.10213476E+05 8.463835 7.019646 -0.020856 1.963448 0.999671 29.502869 85.885803 0.609330 0.426453 -1.054254 -0.013271 0.009477 0.010460 0.019374 -0.016345 -0.010060 -0.000333 0.023078 0.040907 -0.027445 0.004994 0.022451 9.006650 9.820764 2.052396 -1.778135 11.037478 1.236844 6.161710 0.000599 94 C -2.528902 1.365263 11.367896 -0.060468 37.262547 0.48626720E+03 0.11721348E+05 9.718318 7.394728 0.017661 2.000017 0.999415 28.547553 82.287848 0.602563 0.421697 -1.064055 0.007736 0.040897 0.011517 0.043186 -0.003545 0.000674 -0.002007 0.016179 0.033433 -0.014534 0.003120 0.011414 11.133529 10.991047 1.924292 -2.375739 15.523273 2.039035 6.886266 0.005093 95 C 6.275484 1.512713 12.619380 0.638449 20.512049 0.24537711E+03 0.51194391E+04 7.217006 5.815186 -0.365852 1.927823 0.999169 23.333386 68.249904 0.568059 0.516802 -0.984776 -0.046489 -0.041555 0.019909 0.065455 -0.021077 -0.001990 0.065954 -0.117003 -0.069113 -0.062128 -0.044591 0.106719 7.998770 8.771273 0.793111 0.116351 6.605863 -2.519141 8.619173 0.009505 96 C -4.084752 4.275329 13.258563 0.586552 21.886247 0.25387459E+03 0.53155597E+04 7.346747 5.751100 -0.152043 2.006899 0.999431 22.991436 66.286075 0.598773 0.488555 -1.003679 -0.029642 0.033498 0.042826 0.061926 0.022579 -0.003545 -0.098041 -0.063603 0.072900 -0.081330 -0.040745 0.122075 8.313695 9.795885 -1.204604 -0.493300 8.057736 3.285354 7.087464 0.000470 97 C -2.792085 -0.066935 10.982595 0.577916 22.913164 0.25810961E+03 0.54108775E+04 7.461415 5.743219 -0.128735 2.004979 0.999418 23.129927 66.095749 0.609684 0.479223 -1.011466 -0.027291 -0.045494 -0.010880 0.054156 -0.012201 0.057166 -0.047511 0.050900 0.181184 -0.073893 -0.033497 0.107390 8.334683 8.662700 1.328143 -1.801405 10.894712 1.069188 5.446637 0.000820 98 C 2.115467 2.210878 12.965853 0.088134 26.691441 0.34218321E+03 0.76330932E+04 7.947393 6.306790 0.019458 2.019688 0.999475 26.582400 76.244423 0.629905 0.435902 -1.044417 0.023965 0.036460 0.025950 0.050765 -0.014754 0.035471 0.000594 -0.046778 0.028585 -0.051876 0.017395 0.034481 8.900753 11.157651 1.510007 -2.986301 9.027998 1.206830 6.516610 -0.001436 99 C 0.976497 2.147144 13.718536 -0.167721 31.985152 0.46247294E+03 0.11067160E+05 8.865901 7.275061 0.044173 1.995415 0.999007 29.659325 86.665528 0.596400 0.429159 -1.053818 0.011151 0.000745 0.011929 0.016346 0.008947 0.015179 -0.011256 -0.021814 -0.024803 -0.027540 0.007562 0.019978 9.803254 13.051445 0.595638 -3.815678 8.736822 1.554352 7.621495 0.001364 100 C 0.629280 3.228965 14.548876 0.107452 33.602550 0.40817557E+03 0.94355440E+04 9.246387 6.860188 -0.127117 1.980651 0.999378 26.241319 74.533904 0.612816 0.432371 -1.055422 0.009093 -0.003520 -0.001156 0.009819 -0.006242 -0.000958 -0.002347 0.000981 0.005334 -0.007746 0.002139 0.005607 11.307758 17.385003 2.024007 -5.064531 8.512849 1.072481 8.025422 -0.005596 101 C 1.534931 4.247991 14.614587 -0.180509 32.581042 0.45461886E+03 0.10839466E+05 8.961082 7.181166 0.104244 2.013919 0.998993 29.723663 86.871166 0.603910 0.425377 -1.055495 0.015613 -0.011131 0.008155 0.020837 -0.015019 0.008344 0.007919 -0.017105 0.025191 -0.025229 0.010051 0.015178 10.276753 14.305490 2.964565 -3.684639 8.958388 0.654516 7.566383 0.001121 102 C 2.671689 4.237714 13.820088 0.120818 26.000467 0.34815475E+03 0.78312825E+04 8.022806 6.505847 -0.192944 1.969770 0.997489 26.364282 76.934962 0.597281 0.455897 -1.028642 -0.001165 -0.050872 -0.014759 0.052982 -0.011542 0.038681 -0.022527 -0.017298 0.019000 -0.043071 -0.007627 0.050698 9.032657 11.134069 1.914554 -3.384469 8.624384 0.897457 7.339518 -0.004005 103 C 6.443551 5.132372 9.859544 0.105475 26.999231 0.33590358E+03 0.74618174E+04 8.100083 6.293687 -0.094239 1.994990 0.998923 26.118355 74.869369 0.623518 0.442208 -1.040196 -0.009138 -0.052395 -0.009350 0.054002 -0.016734 0.042651 0.012432 0.017115 0.014980 -0.048497 0.000131 0.048366 9.364800 8.059674 0.092305 -4.836293 9.273424 0.587385 10.761304 -0.006927 104 C 7.361359 5.435999 8.885836 -0.182827 33.071817 0.42527856E+03 0.99277331E+04 8.928713 6.845796 0.288154 2.069072 0.999791 29.085879 82.894476 0.634927 0.413243 -1.067920 0.001590 -0.009985 0.005596 0.011556 0.015859 0.015493 -0.004867 -0.019845 -0.045931 -0.029342 0.002680 0.026662 10.570041 9.308843 0.288893 -6.457411 8.401380 0.767865 13.999900 0.000733 105 C 7.792617 4.473655 7.995759 0.110679 35.713710 0.38874615E+03 0.88398489E+04 9.567721 6.619433 -0.045601 2.006472 0.999336 25.710270 71.428978 0.637266 0.422675 -1.065944 -0.008445 0.000491 0.004967 0.009809 0.000187 -0.001643 -0.002395 0.002113 0.010168 -0.003623 -0.001080 0.004702 12.585678 11.234512 1.782458 -8.836369 9.045846 -1.265928 17.476676 -0.009899 106 C 7.316018 3.200427 8.201851 -0.169784 31.880954 0.42539627E+03 0.99383588E+04 8.768817 6.904303 0.219917 2.053066 0.999626 28.934575 82.691232 0.623890 0.420220 -1.062690 -0.000535 -0.001416 0.009887 0.010002 -0.019044 0.007799 0.013889 -0.018846 0.001293 -0.028485 0.004404 0.024080 10.017754 8.468141 1.955626 -5.359667 9.005361 -1.452676 12.579760 0.000846 107 C 6.412585 2.963677 9.223348 0.094407 26.628461 0.33700266E+03 0.74760778E+04 7.912736 6.232054 0.071249 2.035275 0.999687 26.334070 74.902705 0.638859 0.432176 -1.048458 0.009557 0.040876 0.018513 0.045879 -0.003299 0.040966 -0.004245 -0.030824 -0.065637 -0.055075 0.022175 0.032900 8.972198 7.100922 1.006175 -4.033638 9.143067 -0.243457 10.672605 -0.005037 108 C 2.061227 1.119462 2.810612 -0.074712 37.716049 0.52191939E+03 0.12860247E+05 10.013888 7.882279 -0.336480 1.877264 0.998283 29.773898 87.994125 0.556838 0.446408 -1.044529 0.037900 -0.007838 0.010528 0.040108 -0.001492 -0.032040 -0.022993 0.001740 0.109576 -0.039838 -0.017073 0.056912 11.352839 12.402547 -1.262600 3.347842 13.744948 1.593684 7.911024 0.003125 109 C 2.390753 -0.202622 2.467126 -0.067667 36.027683 0.48992157E+03 0.11880060E+05 9.664407 7.565109 -0.242449 1.917523 0.998598 29.062799 85.153435 0.576606 0.438062 -1.049673 0.035737 0.025199 0.021653 0.048795 -0.000414 -0.010701 0.005249 -0.003672 0.039235 -0.013146 -0.005439 0.018585 11.075043 12.515238 0.509103 3.344832 12.866685 2.757743 7.843205 0.003274 110 C 3.572856 11.273198 2.897231 -0.102535 29.681081 0.43726426E+03 0.10356706E+05 8.478070 7.123882 -0.006390 1.976176 0.999411 29.548899 86.948168 0.594166 0.435232 -1.046228 -0.001515 0.025194 -0.000217 0.025240 -0.018853 -0.017116 0.002030 -0.032537 -0.023579 -0.030939 -0.000204 0.031142 9.061553 11.287217 -0.302060 2.792305 9.134375 1.542184 6.763066 0.000246 111 C 4.461923 -0.058915 3.667834 -0.088333 28.588157 0.41200693E+03 0.95817144E+04 8.175433 6.825049 0.199548 2.051473 0.999540 28.556666 82.342818 0.621197 0.423973 -1.056699 -0.019858 0.009685 -0.007976 0.023490 -0.009320 0.015214 0.004950 0.006099 -0.015233 -0.020463 0.002653 0.017810 8.691670 10.101809 -1.129364 2.046346 9.660614 1.376185 6.312588 0.001821 112 C 4.165571 1.258656 3.990412 -0.099640 30.011633 0.43194442E+03 0.10173485E+05 8.449793 7.008116 -0.016784 1.965324 0.999670 29.458658 85.723344 0.609899 0.426389 -1.054294 -0.013285 -0.009145 -0.009639 0.018789 0.017646 0.011024 0.001656 0.022405 0.038640 -0.027734 0.003440 0.024294 8.991312 9.805034 -2.041283 1.778326 11.014845 1.237212 6.154056 0.000599 113 C 3.000055 1.859041 3.566282 -0.058312 37.167628 0.48480152E+03 0.11676684E+05 9.701854 7.383294 0.016258 2.000216 0.999413 28.497806 82.099731 0.603091 0.421665 -1.064123 0.007831 -0.039684 -0.012027 0.042199 0.004510 -0.000599 -0.000457 0.014330 0.030636 -0.013575 0.003289 0.010286 11.114001 10.972834 -1.917441 2.372552 15.493175 2.036287 6.875994 0.005095 114 C 0.746428 1.711591 2.314798 0.641717 20.484124 0.24497514E+03 0.51093213E+04 7.212625 5.811714 -0.360620 1.929538 0.999138 23.315206 68.201012 0.567998 0.517032 -0.984596 -0.047753 0.041141 -0.020262 0.066207 0.021659 0.002263 0.063453 -0.116070 -0.071456 -0.060774 -0.043936 0.104710 7.993847 8.766221 -0.792948 -0.116412 6.601350 -2.516717 8.613969 0.009497 115 C 1.444184 10.982975 1.675615 0.591718 21.766132 0.25222015E+03 0.52727108E+04 7.324457 5.735172 -0.146591 2.009533 0.999410 22.913523 66.027095 0.599111 0.489040 -1.003351 -0.029884 -0.034035 -0.042394 0.062037 -0.020926 0.003370 -0.096383 -0.061982 0.069191 -0.079582 -0.039886 0.119468 8.287504 9.763438 1.198841 0.490239 8.032904 3.273507 7.066170 0.000455 116 C 2.736877 3.291239 3.951583 0.576049 22.922848 0.25825804E+03 0.54143341E+04 7.459812 5.742245 -0.127182 2.005437 0.999418 23.139707 66.108526 0.610202 0.478785 -1.011778 -0.027610 0.045862 0.010923 0.054635 0.014087 -0.056766 -0.048583 0.051251 0.186020 -0.074704 -0.034314 0.109017 8.332641 8.661218 -1.325856 1.801140 10.890954 1.069608 5.445751 0.000820 117 C 7.644406 1.013426 1.968325 0.089123 26.659259 0.34166728E+03 0.76181059E+04 7.937482 6.298802 0.022551 2.020801 0.999503 26.563757 76.153833 0.630839 0.435456 -1.044767 0.022047 -0.037670 -0.027582 0.051632 0.014418 -0.037510 0.001324 -0.046566 0.028633 -0.053560 0.018090 0.035470 8.889654 11.142283 -1.507547 2.982329 9.017293 1.206282 6.509387 -0.001442 118 C 6.505428 1.077160 1.215642 -0.169433 32.029867 0.46327869E+03 0.11090344E+05 8.869584 7.277553 0.043566 1.994874 0.999035 29.688029 86.741083 0.596820 0.428706 -1.054184 0.010987 0.000076 -0.012229 0.016440 -0.008546 -0.016995 -0.009385 -0.022042 -0.025417 -0.028339 0.009380 0.018959 9.807924 13.058675 -0.597452 3.817492 8.740862 1.554717 7.624237 0.001364 119 C 6.158202 -0.004661 0.385302 0.109248 33.568861 0.40765842E+03 0.94211788E+04 9.243421 6.858070 -0.128626 1.980579 0.999350 26.224332 74.490989 0.612574 0.432652 -1.055186 0.009414 0.002618 0.000654 0.009793 0.007569 0.000569 0.000542 -0.000420 0.005267 -0.008450 0.001634 0.006816 11.304306 17.379390 -2.021857 5.063453 8.509830 1.072687 8.023696 -0.005596 120 C 7.063852 11.010313 0.319591 -0.182894 32.626862 0.45548102E+03 0.10864198E+05 8.967011 7.186402 0.104871 2.013886 0.999010 29.743574 86.920737 0.603941 0.425191 -1.055705 0.016504 0.010746 -0.006789 0.020832 0.015454 -0.010557 0.007623 -0.017405 0.026652 -0.026880 0.012253 0.014627 10.283965 14.318844 -2.968085 3.687548 8.962769 0.652748 7.570282 0.001122 121 C 8.200619 11.020590 1.114090 0.123035 25.965072 0.34757359E+03 0.78141637E+04 8.011633 6.497240 -0.183549 1.973041 0.997454 26.340669 76.821061 0.598175 0.455452 -1.028996 -0.002478 0.051814 0.015338 0.054093 0.010067 -0.038755 -0.022620 -0.017285 0.020876 -0.043372 -0.006865 0.050237 9.019552 11.117088 -1.912792 3.377321 8.613705 0.895987 7.327861 -0.004008 122 C 0.914524 10.125932 5.074634 0.107631 26.881699 0.33407768E+03 0.74101563E+04 8.073693 6.274424 -0.088842 1.997816 0.998961 26.042911 74.564567 0.624877 0.441908 -1.040513 -0.008262 0.052937 0.009604 0.054431 0.014377 -0.042197 0.010536 0.017216 0.015975 -0.045611 -0.002361 0.047972 9.332684 8.030557 -0.089348 4.815599 9.245649 0.589534 10.721845 -0.006918 123 C 1.832344 9.822305 6.048342 -0.184447 33.169435 0.42688570E+03 0.99748110E+04 8.948528 6.861599 0.284243 2.067098 0.999780 29.134212 83.076376 0.633786 0.413590 -1.067679 0.001127 0.010050 -0.004950 0.011260 -0.016904 -0.016604 -0.006782 -0.020222 -0.045564 -0.031549 0.004107 0.027443 10.594300 9.330387 -0.286116 6.475347 8.414980 0.771255 14.037531 0.000730 124 C 2.263611 -1.249351 6.938419 0.111800 35.680695 0.38832413E+03 0.88275223E+04 9.560246 6.614537 -0.044502 2.006844 0.999381 25.697928 71.374863 0.637714 0.422509 -1.066089 -0.007175 -0.000167 -0.004740 0.008601 -0.002110 0.000016 -0.001969 0.002111 0.006609 -0.003930 0.000740 0.003189 12.575272 11.226081 -1.782985 8.828166 9.039543 -1.267821 17.460191 -0.009899 125 C 1.787010 0.023877 6.732327 -0.171413 31.938311 0.42634392E+03 0.99658929E+04 8.777623 6.910678 0.218753 2.052392 0.999618 28.967931 82.804960 0.623789 0.420061 -1.062806 -0.001233 0.001156 -0.010798 0.010929 0.020503 -0.008256 0.015508 -0.018165 0.001640 -0.030632 0.004921 0.025710 10.028598 8.477231 -1.958914 5.366516 9.013929 -1.456398 12.594635 0.000847 126 C 0.883566 0.260627 5.710830 0.093041 26.653278 0.33739934E+03 0.74876012E+04 7.920222 6.238211 0.063967 2.033043 0.999688 26.350248 74.979421 0.638117 0.432521 -1.048176 0.010721 -0.041421 -0.017731 0.046315 0.004035 -0.042147 -0.004029 -0.029362 -0.063920 -0.055694 0.021644 0.034051 8.981016 7.108462 -1.006502 4.039323 9.147910 -0.244205 10.686675 -0.005034 127 N 2.569890 5.990688 1.968325 -0.220955 35.964064 0.53311709E+03 0.12995047E+05 9.210515 7.552816 -0.071621 2.004057 0.998458 28.082560 78.317541 0.626216 0.401261 -1.090165 0.109582 0.002327 -0.104281 0.151289 0.016296 0.051067 0.007893 -0.085717 -0.077782 -0.079314 0.016020 0.063294 10.386626 12.138795 2.603252 -3.465307 11.017608 0.837580 8.003474 0.026607 128 N -0.423494 5.327408 4.910358 -0.240639 35.187894 0.52817771E+03 0.12841279E+05 9.017456 7.481791 -0.051710 1.992262 0.999417 28.567385 79.496681 0.633892 0.397432 -1.093074 -0.113445 -0.043953 0.107268 0.162197 -0.027458 0.046452 0.027046 -0.105514 -0.048826 -0.088762 0.017619 0.071143 10.057083 8.046640 0.037787 -4.113474 11.110860 0.748464 11.013749 0.022614 129 N -2.959050 9.267616 12.965853 -0.223170 36.070270 0.53506224E+03 0.13055361E+05 9.230831 7.568483 -0.077908 2.001424 0.998422 28.135748 78.524682 0.625283 0.401462 -1.089943 0.108138 -0.002680 0.102734 0.149182 -0.016646 -0.054380 0.008475 -0.085471 -0.074122 -0.082287 0.018520 0.063767 10.411131 12.172410 -2.610710 3.476967 11.039855 0.837008 8.021128 0.026628 130 N 5.105534 9.930896 10.023820 -0.241797 35.226355 0.52893024E+03 0.12863712E+05 9.022322 7.486022 -0.047493 1.993361 0.999382 28.587020 79.555216 0.633874 0.397315 -1.093191 -0.114696 0.042931 -0.108207 0.163423 0.027706 -0.046577 0.026934 -0.105830 -0.046969 -0.089014 0.017980 0.071034 10.063105 8.052267 -0.036979 4.118213 11.113425 0.748572 11.023622 0.022592 131 N 2.959192 3.250616 12.965853 -0.220973 35.965017 0.53313490E+03 0.12995595E+05 9.210685 7.552949 -0.071601 2.004054 0.998458 28.083048 78.319330 0.626210 0.401261 -1.090164 -0.109586 -0.002327 0.104289 0.151297 0.016295 0.051073 0.007890 -0.085719 -0.077806 -0.079322 0.016026 0.063296 10.386826 12.139056 2.603315 -3.465389 11.017814 0.837572 8.003609 0.026607 132 N 5.952576 3.913896 10.023820 -0.240659 35.189076 0.52820016E+03 0.12841971E+05 9.017675 7.481965 -0.051724 1.992247 0.999417 28.568026 79.499127 0.633883 0.397433 -1.093072 0.113452 0.043955 -0.107273 0.162207 -0.027463 0.046456 0.027046 -0.105524 -0.048816 -0.088770 0.017623 0.071147 10.057339 8.046838 0.037775 -4.113605 11.111123 0.748478 11.014055 0.022614 133 N 8.488132 -0.026312 1.968325 -0.223157 36.069481 0.53504752E+03 0.13054902E+05 9.230675 7.568361 -0.077882 2.001438 0.998422 28.135330 78.523012 0.625291 0.401460 -1.089945 -0.108135 0.002680 -0.102730 0.149177 -0.016646 -0.054378 0.008477 -0.085470 -0.074115 -0.082285 0.018519 0.063766 10.410948 12.172180 -2.610655 3.476888 11.039669 0.837005 8.020994 0.026628 134 N 0.423548 -0.689592 4.910358 -0.241785 35.225653 0.52891711E+03 0.12863307E+05 9.022192 7.485921 -0.047482 1.993371 0.999382 28.586643 79.553778 0.633880 0.397314 -1.093193 0.114692 -0.042929 0.108203 0.163417 0.027703 -0.046575 0.026935 -0.105825 -0.046972 -0.089010 0.017978 0.071032 10.062951 8.052147 -0.036985 4.118134 11.113265 0.748568 11.023441 0.022592 135 O 10.252984 8.199470 1.148140 -0.538026 40.434633 0.61780963E+03 0.15381194E+05 9.384500 7.740518 0.087838 2.086649 0.993583 27.722903 74.224609 0.676479 0.363678 -1.135004 -0.009137 0.001834 0.019574 0.021679 -0.023519 0.005170 0.000036 -0.101969 0.094134 -0.072084 0.031497 0.040587 10.517963 7.279156 1.193100 -1.502029 9.703810 -5.259534 14.570922 0.050265 136 O 0.277572 7.634106 3.013120 -0.576552 38.478142 0.64884204E+03 0.16404032E+05 9.139348 8.002580 -0.008737 2.033326 0.995762 28.858950 78.660101 0.654549 0.370128 -1.126505 -0.016644 0.030362 -0.007278 0.035382 -0.038739 0.048479 0.040225 -0.057246 -0.040248 -0.090950 0.030667 0.060283 9.838871 11.327440 -1.490437 2.699990 9.613666 -0.952153 8.575505 0.035667 137 O 9.412589 9.790955 3.558217 -0.560031 46.323827 0.69201131E+03 0.17823792E+05 10.517034 8.386894 -0.335029 1.934277 0.994247 29.109673 80.738837 0.623877 0.381171 -1.115474 -0.019730 -0.011313 0.004455 0.023176 0.029930 -0.001233 -0.048744 0.068342 0.041140 -0.075854 0.021599 0.054255 12.035284 14.585265 6.010090 -1.318197 14.193868 -1.448213 7.326721 0.044890 138 O 7.470810 9.923045 4.608687 -0.592536 30.848752 0.48578722E+03 0.11378687E+05 7.604382 6.703864 0.638658 2.215630 0.999565 28.461545 73.698465 0.753745 0.346925 -1.149489 0.014152 -0.023286 -0.014814 0.031016 -0.096826 0.013336 -0.017717 0.094266 0.181164 -0.138204 0.046778 0.091426 7.884580 8.885223 -2.542739 -2.474781 7.755179 1.684831 7.013338 0.010303 139 O -0.204563 5.077414 1.813308 -0.532480 38.987087 0.65076192E+03 0.16463938E+05 9.254535 8.055386 -0.105444 2.013980 0.994767 28.343703 77.270297 0.647460 0.373923 -1.123691 -0.004212 0.004433 -0.000576 0.006142 0.016280 0.030505 -0.075495 0.051269 -0.049930 -0.100633 0.037485 0.063148 10.126468 15.599890 -0.054889 1.397044 7.436982 0.830360 7.342531 0.042639 140 O 9.107374 4.117659 0.890077 -0.539870 36.676236 0.58206914E+03 0.14261055E+05 8.730850 7.463364 0.300858 2.152352 0.995417 27.522183 72.831294 0.696631 0.358861 -1.140075 -0.004822 0.023989 0.017221 0.029921 0.027116 0.011768 0.015288 -0.087114 0.086178 -0.066222 0.014819 0.051403 9.589347 7.542018 -0.147249 0.487713 11.581426 4.907495 9.644598 0.051236 141 O 4.724053 7.058834 13.786038 -0.539732 40.467226 0.61843931E+03 0.15400332E+05 9.388128 7.743193 0.084581 2.085715 0.993657 27.736243 74.261434 0.676548 0.363559 -1.135131 -0.010227 -0.001892 -0.018294 0.021044 0.023794 -0.004381 -0.000066 -0.102669 0.091078 -0.071938 0.030445 0.041494 10.522280 7.282468 -1.194555 1.505037 9.706909 -5.261700 14.577462 0.050280 142 O 5.806621 7.624198 11.921058 -0.577599 38.454355 0.64837248E+03 0.16388222E+05 9.133824 7.998160 -0.003639 2.035097 0.995682 28.848027 78.605664 0.654956 0.369987 -1.126680 -0.015854 -0.031243 0.006662 0.035663 0.039301 -0.046816 0.039763 -0.058609 -0.040275 -0.089827 0.028801 0.061027 9.832692 11.322060 1.487913 -2.698281 9.605849 -0.949667 8.570166 0.035676 143 O 3.883632 5.467349 11.375961 -0.559013 46.357467 0.69259240E+03 0.17844133E+05 10.525773 8.393533 -0.340951 1.932167 0.994068 29.118779 80.800370 0.623226 0.381455 -1.115165 -0.020486 0.010647 -0.005687 0.023778 -0.031029 0.001626 -0.048126 0.068273 0.041504 -0.075744 0.020915 0.054829 12.045491 14.598997 -6.014430 1.318413 14.204887 -1.448029 7.332589 0.044838 144 O 1.941841 5.335259 10.325491 -0.592857 30.920419 0.48718854E+03 0.11420371E+05 7.618665 6.715727 0.633970 2.214059 0.999579 28.484017 73.798788 0.752667 0.347152 -1.149236 0.013926 0.022613 0.014594 0.030303 0.095930 -0.013099 -0.017893 0.094707 0.182266 -0.137708 0.046887 0.090821 7.899832 8.904802 2.548619 2.480531 7.768978 1.687810 7.025715 0.010296 145 O 5.324499 -1.853110 13.120870 -0.535215 39.117818 0.65361880E+03 0.16554639E+05 9.275051 8.072870 -0.109100 2.012112 0.994865 28.398808 77.468296 0.646768 0.373906 -1.123682 -0.002383 -0.005741 0.000694 0.006255 -0.014344 -0.031046 -0.076752 0.051646 -0.044001 -0.101013 0.035149 0.065865 10.149391 15.633465 0.055313 -1.401182 7.455130 0.834624 7.359578 0.042597 146 O 3.578446 -0.893355 14.044101 -0.541024 36.786885 0.58432182E+03 0.14331612E+05 8.752670 7.481090 0.291944 2.149116 0.995325 27.559871 72.995662 0.695271 0.359177 -1.139702 -0.003753 -0.023101 -0.017158 0.029019 -0.026971 -0.012233 0.014975 -0.086457 0.088359 -0.066308 0.015180 0.051128 9.614401 7.561864 0.149612 -0.487998 11.612882 4.922213 9.668459 0.051203 147 O -4.723902 1.041834 13.786038 -0.537999 40.432457 0.61776945E+03 0.15379928E+05 9.384118 7.740228 0.087856 2.086671 0.993582 27.722117 74.221631 0.676497 0.363674 -1.135008 0.009123 -0.001836 -0.019573 0.021673 -0.023517 0.005166 0.000035 -0.101963 0.094132 -0.072080 0.031496 0.040584 10.517510 7.278866 1.193029 -1.501942 9.703367 -5.259263 14.570297 0.050264 148 O 5.251510 1.607198 11.921058 -0.576566 38.478759 0.64885718E+03 0.16404510E+05 9.139451 8.002683 -0.008713 2.033327 0.995762 28.859268 78.661199 0.654544 0.370129 -1.126505 0.016646 -0.030369 0.007282 0.035389 -0.038734 0.048471 0.040227 -0.057251 -0.040239 -0.090943 0.030658 0.060285 9.838978 11.327552 -1.490433 2.699989 9.613779 -0.952167 8.575602 0.035668 149 O -3.883507 -0.549651 11.375961 -0.560042 46.324698 0.69202748E+03 0.17824317E+05 10.517175 8.387001 -0.335028 1.934272 0.994247 29.109978 80.739994 0.623872 0.381172 -1.115473 0.019729 0.011318 -0.004456 0.023178 0.029929 -0.001231 -0.048748 0.068346 0.041143 -0.075859 0.021603 0.054256 12.035453 14.585464 6.010179 -1.318211 14.194080 -1.448235 7.326815 0.044890 150 O -1.941728 -0.681741 10.325491 -0.592539 30.849074 0.48579357E+03 0.11378877E+05 7.604446 6.703917 0.638630 2.215619 0.999565 28.461651 73.698944 0.753740 0.346926 -1.149488 -0.014151 0.023287 0.014814 0.031016 -0.096829 0.013337 -0.017718 0.094268 0.181170 -0.138208 0.046779 0.091428 7.884646 8.885300 -2.542767 -2.474806 7.755244 1.684848 7.013394 0.010303 151 O 5.733645 4.163890 13.120870 -0.532505 38.988678 0.65079471E+03 0.16464983E+05 9.254799 8.055600 -0.105416 2.013975 0.994768 28.344370 77.272731 0.647449 0.373924 -1.123689 0.004212 -0.004433 0.000578 0.006142 0.016280 0.030502 -0.075504 0.051270 -0.049943 -0.100642 0.037489 0.063153 10.126767 15.600393 -0.054896 1.397091 7.437181 0.830369 7.342727 0.042639 152 O -3.578292 5.123645 14.044101 -0.539902 36.678254 0.58210831E+03 0.14262270E+05 8.731218 7.463656 0.300813 2.152322 0.995418 27.522946 72.834219 0.696611 0.358865 -1.140071 0.004832 -0.023991 -0.017226 0.029928 0.027120 0.011772 0.015287 -0.087109 0.086168 -0.066220 0.014818 0.051403 9.589773 7.542340 -0.147276 0.487724 11.581962 4.907753 9.645015 0.051236 153 O 0.805029 2.182470 1.148140 -0.539702 40.465141 0.61840077E+03 0.15399119E+05 9.387764 7.742917 0.084598 2.085735 0.993657 27.735490 74.258594 0.676565 0.363555 -1.135134 0.010216 0.001892 0.018290 0.021035 0.023793 -0.004376 -0.000067 -0.102664 0.091082 -0.071936 0.030445 0.041491 10.521847 7.282189 -1.194486 1.504950 9.706498 -5.261443 14.576853 0.050280 154 O -0.277539 1.617106 3.013120 -0.577587 38.453201 0.64834790E+03 0.16387430E+05 9.133608 7.997982 -0.003597 2.035118 0.995682 28.847546 78.603701 0.654967 0.369985 -1.126683 0.015853 0.031237 -0.006663 0.035657 0.039303 -0.046817 0.039759 -0.058606 -0.040266 -0.089827 0.028804 0.061023 9.832449 11.321784 1.487859 -2.698215 9.605594 -0.949640 8.569970 0.035676 155 O 1.645450 3.773955 3.558217 -0.558998 46.356208 0.69256880E+03 0.17843365E+05 10.525559 8.393368 -0.340946 1.932175 0.994067 29.118355 80.798710 0.623234 0.381453 -1.115167 0.020488 -0.010640 0.005690 0.023777 -0.031030 0.001627 -0.048121 0.068263 0.041490 -0.075736 0.020910 0.054827 12.045237 14.598679 -6.014302 1.318392 14.204582 -1.448006 7.332449 0.044838 156 O 3.587241 3.906045 4.608687 -0.592852 30.919759 0.48717560E+03 0.11419985E+05 7.618536 6.715621 0.634026 2.214080 0.999579 28.483789 73.797789 0.752676 0.347151 -1.149238 -0.013927 -0.022613 -0.014594 0.030303 0.095925 -0.013099 -0.017893 0.094702 0.182254 -0.137700 0.046884 0.090816 7.899696 8.904642 2.548561 2.480479 7.768848 1.687775 7.025598 0.010296 157 O 0.204583 11.094414 1.813308 -0.535213 39.118015 0.65362259E+03 0.16554767E+05 9.275090 8.072898 -0.109119 2.012104 0.994865 28.398912 77.468780 0.646766 0.373907 -1.123681 0.002382 0.005746 -0.000688 0.006258 -0.014346 -0.031047 -0.076757 0.051653 -0.044004 -0.101020 0.035153 0.065868 10.149432 15.633574 0.055307 -1.401200 7.455130 0.834602 7.359591 0.042598 158 O 1.950636 10.134659 0.890077 -0.541052 36.788910 0.58436140E+03 0.14332841E+05 8.753041 7.481388 0.291894 2.149085 0.995326 27.560637 72.998618 0.695250 0.359182 -1.139697 0.003765 0.023104 0.017160 0.029025 -0.026975 -0.012237 0.014974 -0.086453 0.088355 -0.066309 0.015180 0.051129 9.614828 7.562184 0.149649 -0.488004 11.613420 4.922473 9.668881 0.051203 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 17.999914 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= 12720 The rms potential error without charges in kcal/mol is= 5.10525 The rms potential error with partial charges in kcal/mol is= 0.83766 The RRMSE value at monopole order= 0.16408 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.82473 The RRMSE value at monopole order with cloud penetration is= 0.16154 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.65903 The RRMSE value at dipole order= 0.12909 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.64385 The RRMSE value at dipole order with cloud penetration= 0.12612 ****************************************************** 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.