140 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.692900 0.000000 0.000000 }, { -5.230910 14.795428 0.000000 }, { -5.230910 -7.397593 12.813286 }] Cd 7.846493 5.548316 3.203321 0.751857 Cd -2.615413 1.849519 9.609965 0.758088 Cd -2.615412 7.397774 6.406643 0.757715 Cd 7.846493 0.000061 6.406643 0.752228 Cd 2.615540 9.247173 3.203321 0.758291 Cd 2.615540 -1.849338 9.609965 0.758042 H 4.752747 4.588845 4.579981 0.086600 H -2.488792 -1.387142 8.233305 0.083884 H 10.454121 6.851626 1.231101 0.084051 H -2.255864 4.742414 11.582057 0.086019 H -5.709313 9.069733 6.549255 0.092552 H 7.973159 0.426202 9.898007 0.089127 H -0.007838 5.038272 6.264031 0.086386 H 8.205995 0.261463 2.915279 0.080866 H -0.478223 8.534685 1.684050 0.086263 H 2.742178 0.961182 7.495260 0.086827 H 5.223143 10.303438 5.318026 0.091527 H 2.975115 -5.003783 11.129236 0.085324 H -0.478223 -2.808834 8.233305 0.084630 H 2.742178 6.010538 4.579981 0.085632 H 5.223143 -0.546064 11.582057 0.086252 H 2.975115 12.140104 1.231101 0.083549 H 4.752747 1.672016 6.264031 0.085774 H -2.488792 7.823850 2.915279 0.081687 H 10.454121 -2.359587 6.549255 0.094325 H -2.255864 7.659243 9.898007 0.086472 H -5.709313 1.137060 11.129236 0.088670 H 7.973159 8.358875 5.318026 0.091945 H -0.007838 2.905745 7.495260 0.084898 H 8.205995 2.393990 1.684050 0.086154 H 5.327420 9.140632 1.779509 0.130630 H 6.850360 8.070183 1.789247 0.132369 H 6.516847 9.227051 3.208959 0.122181 H 1.085602 1.955159 9.628672 0.123827 H 1.755116 0.701554 10.831327 0.128520 H 0.160880 1.588395 11.202143 0.134885 H 1.325963 -3.671736 12.687588 0.123888 H 0.554240 -2.145668 11.951721 0.133298 H 5.883451 5.057604 0.987264 0.129129 H 3.308408 7.167946 0.538414 0.137072 H -2.843895 -0.110559 11.738508 0.126373 H 1.462244 7.406448 0.536364 0.125358 H -3.719644 5.625106 3.391421 0.106582 H 10.539917 4.490670 3.743658 0.132660 H -3.818659 4.728296 5.019861 0.133864 H -5.552245 5.815989 5.709088 0.024125 H -3.954037 2.050782 6.527729 0.135459 H 10.560265 0.828524 5.764313 0.127557 H -3.604614 0.225545 6.640614 0.123634 H -4.662078 4.020000 8.732511 0.131524 H -4.594911 5.693577 7.919764 0.115735 H -3.903210 5.462045 9.632644 0.124729 H 8.074264 4.624516 6.068116 0.115678 H 8.221935 3.027063 7.012455 0.132550 H 6.554301 3.611033 6.426632 0.123078 H 1.530343 9.295951 6.142817 0.112849 H 1.391665 7.448004 6.321178 0.123722 H 0.079642 8.553969 7.043079 0.129802 H 7.108878 -2.140081 8.223311 0.121826 H 5.540631 -3.139289 8.311850 0.132514 H 6.045171 -2.069788 9.749629 0.126774 H 0.702640 11.425953 3.780176 0.131898 H 6.547774 -1.662161 3.363616 0.106056 H 5.744150 -1.985943 5.011276 0.135366 H 7.334102 -3.296072 5.709088 0.025394 H -2.317606 10.377124 5.784942 0.131976 H 2.924301 -2.805520 6.714546 0.130647 H 1.319854 -3.706786 6.433295 0.122199 C 4.792661 5.632658 4.123315 -0.078774 C -1.517973 -1.001568 8.689971 -0.080403 C 9.575836 6.400508 0.661166 -0.078110 C -2.388364 3.764072 12.152120 -0.080177 C -5.669251 8.152336 5.873610 -0.062425 C 8.943971 0.628894 9.335760 -0.080455 C -0.886061 4.770112 6.939676 -0.078202 C 8.073502 1.244328 3.477526 -0.079687 C -0.438304 8.408268 2.816360 -0.080920 C 3.712992 0.372917 7.600841 -0.077236 C 4.344918 11.022643 5.212445 -0.063816 C 2.842554 -5.008158 9.996926 -0.078163 C -0.438304 -1.765012 8.689971 -0.079105 C 3.712992 6.396102 4.123315 -0.078109 C 4.344918 -0.997097 12.152120 -0.081080 C 2.842554 11.161677 0.661166 -0.076682 C 4.792661 0.754632 6.939676 -0.080256 C -1.517973 8.026553 3.477526 -0.079484 C 9.575836 -2.627613 5.873610 -0.063078 C -2.388364 8.642098 9.335760 -0.078668 C -5.669251 1.010622 9.996926 -0.077449 C 8.943971 7.770608 5.212445 -0.063832 C -0.886061 3.624952 7.600841 -0.079372 C 8.073502 2.389488 2.816360 -0.079050 C 6.037631 8.538465 2.437087 -0.454353 C 5.233108 7.400703 3.175132 0.391543 C 0.806688 1.140825 10.376199 -0.454196 C 0.002156 0.003050 9.638154 0.395964 C 6.414230 4.849941 0.000000 -0.455224 C 7.821363 5.561601 0.000000 0.395456 C 2.434521 7.664032 0.000000 -0.455374 C 2.636443 9.227908 0.000000 0.391537 C -4.424304 5.239101 4.200195 -0.434209 C -5.228818 6.447153 4.816514 0.356553 C -4.424304 1.017988 6.637282 -0.454034 C -5.228818 0.947723 7.991646 0.392576 C -4.047646 4.972825 8.613091 -0.456199 C -2.640521 4.616989 7.996772 0.391405 C 7.665513 3.565756 6.176004 -0.453941 C 7.867417 2.783805 4.821640 0.398024 C 0.806688 8.415698 6.176004 -0.452271 C 0.002156 8.345407 4.821640 0.396124 C 6.037631 -2.158572 8.613091 -0.460321 C 5.233108 -0.950531 7.996772 0.393041 C 6.414230 -2.424931 4.200195 -0.434241 C 7.821363 -2.780755 4.816514 0.356642 C 2.434521 -3.831953 6.637282 -0.454470 C 2.636443 -4.613879 7.991646 0.392689 N 5.811652 6.316941 3.524935 -0.358092 N -1.212476 0.187250 9.288351 -0.358370 N 8.425024 5.809435 1.098099 -0.358687 N -2.562040 2.482044 11.715187 -0.358257 N -4.650264 7.291979 5.580186 -0.364330 N 9.249450 0.552685 8.007022 -0.358443 N -2.036870 5.444046 7.233100 -0.356126 N 7.899844 1.506960 4.806264 -0.356990 N 0.580695 8.584342 3.708165 -0.357247 N 4.018481 -0.739693 8.331199 -0.359875 N 3.194100 10.939782 4.482087 -0.364978 N 2.668884 -3.988761 9.105121 -0.356896 N 0.580695 -1.080718 9.288351 -0.358313 N 4.018481 7.584909 3.524935 -0.356815 N 3.194100 -1.588179 11.715187 -0.359561 N 2.668884 9.879657 1.098099 -0.360949 N 5.811652 -0.105719 7.233100 -0.354967 N -1.212476 7.950369 4.806264 -0.357929 N 8.425024 -1.953684 5.580186 -0.364515 N -2.562040 8.904704 8.007022 -0.358504 N -4.650264 1.186679 9.105121 -0.361315 N 9.249450 6.657985 4.482087 -0.364148 N -2.036870 3.542104 8.331199 -0.357974 N 7.899844 3.408902 3.708165 -0.356272 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 Cd 7.846493 5.548316 3.203321 0.751857 204.184711 0.48097569E+04 0.18673901E+06 25.379652 20.953307 1.176369 2.061182 0.996385 80.860826 216.004311 0.460873 0.342305 -1.234280 -0.002674 -0.003303 0.006138 0.007466 0.014480 -0.039927 0.028650 -0.007777 -0.007197 -0.057558 0.016154 0.041404 30.835843 31.086211 -3.117349 5.672477 28.085796 -3.516126 33.335521 0.008975 2 Cd -2.615413 1.849519 9.609965 0.758088 200.827337 0.47092647E+04 0.18187141E+06 25.109592 20.741169 1.151052 2.057790 0.995564 80.475122 214.392257 0.462967 0.342566 -1.234068 0.002572 0.007112 -0.004566 0.008834 0.017856 -0.033449 0.036712 -0.003871 -0.045121 -0.062356 0.024651 0.037706 30.399741 30.170563 -2.921502 4.936498 28.488687 -3.788770 32.539972 -0.000021 3 Cd -2.615412 7.397774 6.406643 0.757715 201.435612 0.47418529E+04 0.18344995E+06 25.159373 20.808475 1.176042 2.063794 0.995929 80.570229 214.848371 0.462352 0.342424 -1.234170 -0.001826 -0.008583 0.001808 0.008959 -0.037335 -0.010353 0.014165 0.026713 0.093140 -0.055555 0.010800 0.044756 30.522561 31.283880 6.590580 -0.028219 34.405491 0.092783 25.878312 0.008906 4 Cd 7.846493 0.000061 6.406643 0.752228 204.000555 0.48067682E+04 0.18659576E+06 25.361362 20.944011 1.166374 2.058506 0.996178 80.856184 215.982919 0.461062 0.342214 -1.234351 -0.012617 0.002035 0.001111 0.012828 -0.037813 0.020865 0.005859 0.012206 0.081494 -0.055869 0.015719 0.040150 30.792198 30.299572 6.223530 0.000528 35.916247 -0.118500 26.160776 0.008912 5 Cd 2.615540 9.247173 3.203321 0.758291 200.677761 0.47282409E+04 0.18279265E+06 25.094008 20.777507 1.174624 2.064093 0.995685 80.519404 214.638936 0.462731 0.342388 -1.234197 -0.002297 -0.007047 0.005972 0.009518 0.012700 0.037090 -0.023027 -0.020382 0.009832 -0.052127 0.014179 0.037948 30.395971 30.127871 -3.272491 -4.976248 28.366873 3.914911 32.693170 0.008932 6 Cd 2.615540 -1.849338 9.609965 0.758042 200.711119 0.47105324E+04 0.18192907E+06 25.098936 20.745269 1.154774 2.058835 0.995653 80.469294 214.368264 0.462887 0.342610 -1.234053 0.002438 -0.005724 -0.000936 0.006291 0.019714 0.037525 -0.031337 -0.002349 -0.050782 -0.063039 0.027693 0.035345 30.372685 30.361118 -2.897704 -5.050277 28.285953 3.652595 32.470984 -0.000070 7 H 4.752747 4.588845 4.579981 0.086600 2.410168 0.19658625E+02 0.23673227E+03 2.746744 2.423588 -1.211034 2.217788 0.997003 4.436203 12.864168 0.453948 1.120458 -0.748055 -0.017395 -0.055758 0.026899 0.064305 0.002256 -0.015674 -0.022905 -0.006266 -0.084117 -0.041229 0.010616 0.030613 2.962013 2.270901 -0.349556 0.085288 4.196260 -1.025624 2.418880 -0.000038 8 H -2.488792 -1.387142 8.233305 0.083884 2.455663 0.20000630E+02 0.24194218E+03 2.782105 2.444074 -1.221065 2.209819 0.997034 4.482585 13.037003 0.452087 1.119996 -0.747975 -0.046838 -0.036129 -0.026184 0.064690 0.004222 0.016321 0.023103 0.003604 -0.082419 -0.041231 0.010019 0.031212 3.013951 4.275682 0.330142 1.031328 2.305381 0.259275 2.460791 0.000022 9 H 10.454121 6.851626 1.231101 0.084051 2.533239 0.20824119E+02 0.25462501E+03 2.844410 2.497727 -1.258111 2.192797 0.996658 4.556519 13.352085 0.445879 1.123452 -0.746908 0.054579 0.029047 0.016697 0.064042 0.031385 0.001096 -0.000710 0.038007 0.031965 -0.042043 0.010663 0.031380 3.079103 3.572491 0.681692 1.196575 2.278813 0.481943 3.386007 0.002733 10 H -2.255864 4.742414 11.582057 0.086019 2.419796 0.19682716E+02 0.23711748E+03 2.754924 2.425050 -1.213608 2.215564 0.997033 4.445269 12.897044 0.453774 1.120437 -0.747987 0.010727 0.060932 -0.017552 0.064310 0.012097 -0.001619 -0.001793 -0.067917 0.032481 -0.041494 0.010650 0.030844 2.979235 1.949457 0.112405 -0.039370 3.714546 -1.239629 3.273701 -0.000034 11 H -5.709313 9.069733 6.549255 0.092552 2.412855 0.19577914E+02 0.23678923E+03 2.819342 2.471827 -1.211642 2.230118 0.996390 4.420596 13.074748 0.432723 1.170310 -0.735985 -0.015458 0.052220 0.034591 0.064517 -0.015331 0.006762 0.029854 0.006697 -0.031376 -0.039494 0.009978 0.029516 3.057793 2.315630 0.262301 0.270376 3.945968 1.350312 2.911782 0.002329 12 H 7.973159 0.426202 9.898007 0.089127 2.356900 0.19207307E+02 0.23003502E+03 2.712468 2.401167 -1.168641 2.240718 0.997217 4.384501 12.693317 0.454328 1.125666 -0.746939 -0.047391 -0.007198 0.043542 0.064758 0.013951 -0.011264 0.005758 0.051215 0.061847 -0.040639 0.010806 0.029833 2.917311 4.111560 0.669284 -0.781573 2.123933 -0.195942 2.516440 -0.000099 13 H -0.007838 5.038272 6.264031 0.086386 2.414471 0.19672328E+02 0.23694172E+03 2.750644 2.424572 -1.208671 2.218694 0.997019 4.437601 12.869992 0.453811 1.120587 -0.748023 0.053915 0.000682 -0.034891 0.064224 -0.013899 -0.027096 -0.016207 0.012731 -0.041733 -0.041282 0.010765 0.030517 2.969812 3.457374 0.664189 -1.130671 2.591784 -0.670858 2.860280 -0.000002 14 H 8.205995 0.261463 2.915279 0.080866 2.590898 0.21285509E+02 0.26154876E+03 2.876861 2.516220 -1.291109 2.172863 0.996607 4.615052 13.531901 0.446882 1.115435 -0.748669 0.010452 -0.044292 -0.045426 0.064301 -0.006342 -0.010993 0.009387 -0.054563 0.074032 -0.041851 0.009238 0.032612 3.125578 2.017474 -0.082420 -0.080034 4.711687 0.861213 2.647573 0.003057 15 H -0.478223 8.534685 1.684050 0.086263 2.406975 0.19566771E+02 0.23529902E+03 2.741963 2.415427 -1.211983 2.216644 0.997062 4.432820 12.836268 0.455518 1.118149 -0.748604 -0.018935 0.005025 -0.062139 0.065154 0.013251 0.009922 -0.007612 0.045381 0.078597 -0.040873 0.010010 0.030862 2.963355 2.286765 0.092854 -0.352010 1.969895 -0.239291 4.633406 -0.000056 16 H 2.742178 0.961182 7.495260 0.086827 2.411086 0.19626909E+02 0.23628225E+03 2.750260 2.423369 -1.201039 2.223198 0.997038 4.429940 12.849004 0.453428 1.122066 -0.747700 -0.046839 0.040932 -0.016667 0.064398 -0.015973 -0.005144 -0.028566 0.013497 -0.050604 -0.040987 0.010666 0.030321 2.971408 4.217397 -1.046758 -0.201040 2.626950 -0.065423 2.069878 0.000017 17 H 5.223143 10.303438 5.318026 0.091527 2.413641 0.19580242E+02 0.23683360E+03 2.818555 2.470377 -1.213794 2.227663 0.996428 4.435358 13.120521 0.433253 1.168799 -0.736195 0.054000 -0.031356 0.014960 0.064211 -0.015488 0.025375 0.011954 0.006393 -0.054638 -0.039811 0.010059 0.029752 3.059798 3.603471 -1.394351 -0.026957 3.466130 0.239355 2.109793 0.002355 18 H 2.975115 -5.003783 11.129236 0.085324 2.433739 0.19807729E+02 0.23893425E+03 2.762116 2.430198 -1.218396 2.212801 0.996999 4.453959 12.918784 0.454132 1.118098 -0.748589 0.011005 -0.015247 0.061555 0.064363 -0.004378 0.011023 -0.006831 -0.052403 0.077886 -0.041189 0.010253 0.030936 2.988029 1.953988 -0.020877 0.118831 2.309450 0.419578 4.700648 0.000023 19 H -0.478223 -2.808834 8.233305 0.084630 2.451634 0.19994676E+02 0.24193229E+03 2.783583 2.447446 -1.218633 2.211824 0.997014 4.477732 13.038663 0.450592 1.123422 -0.747157 -0.017577 -0.055767 -0.026115 0.064038 0.002172 0.016201 0.022972 -0.006900 -0.085604 -0.041876 0.010826 0.031050 3.012695 2.300681 -0.359560 -0.090552 4.283178 1.060227 2.454226 0.000028 20 H 2.742178 6.010538 4.579981 0.085632 2.423884 0.19761298E+02 0.23823083E+03 2.754213 2.427376 -1.218474 2.213240 0.996973 4.448905 12.899622 0.454395 1.118124 -0.748595 -0.046796 -0.035516 0.026320 0.064374 0.004021 -0.016058 -0.022856 0.002545 -0.083364 -0.041173 0.010304 0.030870 2.972930 4.221930 0.325930 -1.008064 2.273027 -0.252449 2.423833 -0.000004 21 H 5.223143 -0.546064 11.582057 0.086252 2.407983 0.19562396E+02 0.23521486E+03 2.741662 2.414256 -1.212684 2.216358 0.997045 4.433334 12.833617 0.455919 1.117316 -0.748802 0.054723 0.030921 -0.017236 0.065175 0.029959 -0.001762 -0.002462 0.038740 0.030753 -0.040835 0.009926 0.030910 2.965208 3.425032 0.629825 -1.139418 2.209448 -0.431153 3.261143 -0.000052 22 H 2.975115 12.140104 1.231101 0.083549 2.541454 0.20908088E+02 0.25593673E+03 2.851311 2.503339 -1.264127 2.189656 0.996618 4.566711 13.394138 0.445176 1.123974 -0.746740 0.009422 0.061151 0.016593 0.064058 0.012597 -0.000831 0.000684 -0.068547 0.030985 -0.041696 0.010332 0.031364 3.085913 1.998061 0.124395 0.056227 3.867786 1.293468 3.391893 0.002775 23 H 4.752747 1.672016 6.264031 0.085774 2.428133 0.19773575E+02 0.23840704E+03 2.757182 2.427600 -1.219048 2.212714 0.996994 4.450469 12.903362 0.454540 1.117636 -0.748705 -0.017735 0.050725 -0.035274 0.064279 -0.015422 -0.006247 -0.031135 0.007197 -0.040612 -0.041470 0.010397 0.031072 2.979095 2.279785 0.254820 -0.255359 3.798300 -1.292762 2.859200 -0.000009 24 H -2.488792 7.823850 2.915279 0.081687 2.574138 0.21109513E+02 0.25882308E+03 2.864289 2.505585 -1.286910 2.175747 0.996625 4.596209 13.457725 0.447930 1.115248 -0.748773 -0.045304 -0.004704 -0.045431 0.064331 0.012093 0.012384 -0.007125 0.050362 0.073797 -0.041694 0.009250 0.032444 3.112533 4.445928 0.780552 0.832402 2.257346 0.206565 2.634323 0.003051 25 H 10.454121 -2.359587 6.549255 0.094325 2.354837 0.19095811E+02 0.22954903E+03 2.776887 2.443971 -1.125365 2.271205 0.996842 4.372393 12.897406 0.434394 1.172965 -0.735486 0.055200 0.004034 0.033886 0.064896 -0.012365 0.025591 0.016379 0.013179 -0.034617 -0.038849 0.010076 0.028774 3.002820 3.532769 0.677977 1.151233 2.600573 0.684282 2.875118 0.002262 26 H -2.255864 7.659243 9.898007 0.086472 2.405245 0.19609182E+02 0.23599138E+03 2.742772 2.420325 -1.208995 2.218587 0.997019 4.435208 12.857879 0.454308 1.120261 -0.748078 0.010159 -0.046064 0.043687 0.064293 -0.006788 0.009957 -0.008439 -0.056343 0.066123 -0.041278 0.010815 0.030463 2.957427 1.942767 -0.094866 0.073147 4.394665 -0.812323 2.534849 -0.000030 27 H -5.709313 1.137060 11.129236 0.088670 2.373308 0.19317729E+02 0.23168267E+03 2.725501 2.408000 -1.173521 2.238285 0.997196 4.392124 12.723131 0.453712 1.125611 -0.746969 -0.016763 0.004029 0.062514 0.064848 0.012233 -0.008245 0.007012 0.045982 0.079127 -0.040403 0.010568 0.029836 2.938425 2.243149 0.102242 0.317727 1.963663 0.254048 4.608463 0.000018 28 H 7.973159 8.358875 5.318026 0.091945 2.403350 0.19473849E+02 0.23522779E+03 2.810888 2.463835 -1.210944 2.229427 0.996445 4.426265 13.085061 0.433777 1.168969 -0.736162 -0.047581 0.040497 0.014983 0.064253 -0.013992 0.002846 0.027951 0.014561 -0.054093 -0.039779 0.010134 0.029645 3.052159 4.343922 -1.120868 0.235406 2.707803 0.053417 2.104752 0.002357 29 H -0.007838 2.905745 7.495260 0.084898 2.440834 0.19855339E+02 0.23961936E+03 2.765672 2.431446 -1.220548 2.211334 0.996992 4.460119 12.933829 0.454547 1.116563 -0.748949 0.053933 -0.030488 -0.017958 0.064504 -0.016405 -0.025704 -0.013704 0.010182 -0.053109 -0.041115 0.010035 0.031080 2.993612 3.475965 -1.332903 0.019340 3.405847 -0.230700 2.099022 0.000030 30 H 8.205995 2.393990 1.684050 0.086154 2.419102 0.19722024E+02 0.23777128E+03 2.757823 2.430446 -1.206521 2.219152 0.997076 4.445406 12.913282 0.452321 1.123186 -0.747335 0.010018 -0.015322 -0.061641 0.064302 -0.005058 -0.010799 0.006535 -0.053531 0.077239 -0.041662 0.010998 0.030664 2.978425 1.948397 -0.010530 -0.122654 2.308826 -0.406531 4.678052 -0.000053 31 H 5.327420 9.140632 1.779509 0.130630 1.798957 0.15398569E+02 0.17616177E+03 2.337537 2.198435 -1.294113 2.196287 0.998695 4.266275 12.449429 0.454880 1.177005 -0.731716 -0.018352 0.013617 -0.020718 0.030846 -0.000502 0.006233 -0.008659 -0.004364 0.013990 -0.009686 -0.003207 0.012892 2.435648 2.537341 -0.585679 0.558991 2.289569 -0.478813 2.480034 0.000097 32 H 6.850360 8.070183 1.789247 0.132369 1.749079 0.14867254E+02 0.16845564E+03 2.288361 2.156035 -1.260733 2.213186 0.998907 4.193506 12.145074 0.461041 1.172498 -0.733032 0.018881 -0.013289 -0.021472 0.031530 0.001325 -0.010003 0.003516 0.003298 0.016104 -0.010105 -0.002817 0.012922 2.382057 2.645996 -0.523471 -0.610028 2.099863 0.346465 2.400311 0.000096 33 H 6.516847 9.227051 3.208959 0.122181 2.074891 0.18969852E+02 0.22641884E+03 2.497506 2.388096 -1.202349 2.226272 0.999208 4.276461 12.347561 0.455184 1.127381 -0.746875 0.009891 0.014422 0.019834 0.026443 0.006426 0.001833 0.002683 -0.004826 0.019223 -0.010068 0.001505 0.008562 2.551482 2.408475 0.241942 0.435124 2.589931 0.623092 2.656041 0.000163 34 H 1.085602 1.955159 9.628672 0.123827 2.139641 0.19627765E+02 0.23644828E+03 2.558119 2.436035 -1.270404 2.197600 0.998974 4.321234 12.564398 0.448449 1.133776 -0.745279 0.004975 0.017596 -0.019636 0.026832 0.006090 0.000869 -0.004057 -0.007559 0.018746 -0.010748 0.002024 0.008724 2.622033 2.250204 0.116153 -0.204316 2.935431 -0.783226 2.680464 0.000004 35 H 1.755116 0.701554 10.831327 0.128520 1.885069 0.16224375E+02 0.18782492E+03 2.402837 2.250483 -1.310210 2.186931 0.998653 4.301159 12.576828 0.451966 1.170617 -0.733587 0.023396 -0.011084 0.014926 0.029883 0.000363 0.008162 0.000657 0.010294 0.003182 -0.005910 -0.005311 0.011221 2.510551 3.051559 -0.598204 0.545706 2.191699 -0.266630 2.288395 0.000003 36 H 0.160880 1.588395 11.202143 0.134885 1.634160 0.13785099E+02 0.15319066E+03 2.184090 2.074347 -1.178961 2.253986 0.999226 4.076300 11.671611 0.470868 1.170534 -0.733723 -0.018332 0.007954 0.025429 0.032341 0.001838 -0.009306 0.006740 -0.000754 0.021403 -0.012248 -0.001701 0.013948 2.260073 2.257797 -0.393728 -0.558449 1.972258 0.414830 2.550162 -0.000006 37 H 1.325963 -3.671736 12.687588 0.123888 2.136751 0.19670335E+02 0.23713181E+03 2.558487 2.441281 -1.241406 2.210189 0.999025 4.319202 12.570336 0.447170 1.136201 -0.744748 0.006414 -0.025622 -0.003091 0.026592 -0.002696 -0.000876 0.001576 -0.004667 -0.033395 -0.011291 0.002002 0.009289 2.616877 2.013161 -0.201655 -0.037781 3.531176 0.213705 2.306294 0.000015 38 H 0.554240 -2.145668 11.951721 0.133298 1.699463 0.14415392E+02 0.16199811E+03 2.241217 2.120441 -1.224585 2.230728 0.999083 4.140520 11.922649 0.465978 1.169653 -0.733850 -0.017907 0.015318 -0.021611 0.031974 -0.003197 0.010411 -0.005816 0.005219 -0.013522 -0.012192 -0.001842 0.014034 2.325261 2.280688 -0.335861 0.601968 1.949799 -0.388270 2.745297 0.000004 39 H 5.883451 5.057604 0.987264 0.129129 1.851669 0.15896989E+02 0.18325026E+03 2.380574 2.231982 -1.301085 2.191577 0.998734 4.297995 12.574548 0.452146 1.175162 -0.732273 -0.015148 0.007911 0.024386 0.029777 0.000097 -0.008810 0.001678 0.008746 -0.000386 -0.007549 -0.003764 0.011313 2.485504 2.298578 -0.213734 -0.635445 1.958635 0.280215 3.199299 -0.000036 40 H 3.308408 7.167946 0.538414 0.137072 1.533557 0.12900303E+02 0.14101604E+03 2.096722 2.010074 -1.058465 2.313286 0.999377 3.974716 11.291533 0.477070 1.174507 -0.733020 0.027762 -0.010806 0.014226 0.033013 -0.004583 0.009492 -0.004544 0.010016 -0.024602 -0.012893 -0.002641 0.015535 2.155812 2.418591 -0.495180 0.463890 1.948998 -0.268118 2.099847 -0.000011 41 H -2.843895 -0.110559 11.738508 0.126373 2.031128 0.17759583E+02 0.21003049E+03 2.515788 2.348159 -1.406336 2.144770 0.997846 4.382570 12.898643 0.444839 1.164269 -0.735518 -0.001174 -0.010983 -0.027491 0.029627 -0.000209 0.003567 0.006618 -0.014666 0.014030 -0.010732 -0.000986 0.011718 2.635863 2.078867 -0.049928 0.014644 2.185278 0.507943 3.643444 0.000011 42 H 1.462244 7.406448 0.536364 0.125358 2.129380 0.19248656E+02 0.23116287E+03 2.565044 2.422800 -1.307822 2.184216 0.998698 4.333056 12.652295 0.445987 1.143578 -0.742359 -0.024200 -0.003698 0.013512 0.027962 0.001074 -0.006760 0.000295 -0.000098 -0.015412 -0.009132 0.002518 0.006614 2.651173 3.184969 0.288881 -0.761477 2.074264 -0.157115 2.694285 -0.000010 43 H -3.719644 5.625106 3.391421 0.106582 2.276005 0.21006410E+02 0.25752704E+03 2.665960 2.518871 -1.216294 2.205914 0.999246 4.494190 13.205572 0.441107 1.132639 -0.745062 0.014415 0.014323 -0.013815 0.024572 -0.000289 -0.005221 -0.004050 -0.007182 -0.011644 -0.008900 0.001527 0.007372 2.746029 2.990312 0.485872 -0.691170 2.277813 -0.362714 2.969962 0.010921 44 H 10.539917 4.490670 3.743658 0.132660 1.876505 0.16385453E+02 0.19094580E+03 2.440246 2.298402 -1.389333 2.164284 0.997745 4.320831 12.848294 0.434740 1.208996 -0.724695 -0.018939 -0.022792 -0.010676 0.031499 0.001145 0.002264 0.005765 -0.013255 -0.018994 -0.008809 -0.003043 0.011852 2.546788 2.677145 0.721821 0.466353 2.718132 0.415424 2.245088 -0.000733 45 H -3.818659 4.728296 5.019861 0.133864 1.694945 0.14743634E+02 0.16739786E+03 2.276384 2.176467 -1.399571 2.162160 0.997768 4.240448 12.460924 0.447744 1.204844 -0.725056 0.016523 -0.016008 0.024522 0.033624 -0.010969 0.005783 -0.004523 -0.009646 0.013601 -0.014577 -0.000027 0.014604 2.351162 2.344418 -0.358079 0.622326 2.181579 -0.459483 2.527488 0.001544 46 H -5.552245 5.815989 5.709088 0.024125 2.338862 0.23647142E+02 0.30259344E+03 2.725386 2.650600 -1.767150 1.896614 0.996504 6.006424 18.828649 0.429620 1.114143 -0.738290 -0.007898 0.010214 0.006333 0.014381 -0.006412 0.007152 0.015306 0.000531 -0.032540 -0.023208 0.008306 0.014902 2.808792 2.474072 0.173391 0.049362 3.117607 -0.635049 2.834696 0.227750 47 H -3.954037 2.050782 6.527729 0.135459 1.591639 0.13431442E+02 0.14850824E+03 2.158190 2.056931 -1.157795 2.266327 0.999135 4.067145 11.670950 0.468954 1.181267 -0.730994 0.009439 0.030819 -0.001596 0.032272 0.006398 -0.005619 -0.000931 -0.018042 -0.016220 -0.012257 -0.001872 0.014128 2.230137 2.025626 0.566234 0.008995 2.885329 -0.166018 1.779456 0.000438 48 H 10.560265 0.828524 5.764313 0.127557 1.974112 0.17166844E+02 0.20140453E+03 2.471033 2.310394 -1.386220 2.153481 0.998200 4.355699 12.789075 0.447728 1.166039 -0.734876 -0.017453 -0.002878 -0.023552 0.029455 0.002345 0.002121 0.000253 0.001012 0.031642 -0.007745 -0.003110 0.010855 2.585534 2.715520 0.185508 0.853576 2.103819 0.145162 2.937262 0.000229 49 H -3.604614 0.225545 6.640614 0.123634 2.122936 0.19237848E+02 0.23076687E+03 2.549766 2.414279 -1.282453 2.192801 0.998913 4.323466 12.575362 0.449406 1.136187 -0.744317 0.018783 -0.019567 0.002643 0.027252 -0.006846 -0.002344 -0.003156 -0.000931 0.002179 -0.008800 0.002197 0.006603 2.630054 3.070893 -0.793305 0.168088 2.750046 -0.019609 2.069224 0.000110 50 H -4.662078 4.020000 8.732511 0.131524 1.796111 0.15471419E+02 0.17778884E+03 2.367360 2.228893 -1.288405 2.202378 0.998557 4.310394 12.742717 0.442641 1.204148 -0.725164 -0.018647 -0.026026 0.000273 0.032018 0.010517 -0.003784 0.004064 0.004927 -0.024628 -0.013044 -0.001872 0.014915 2.464888 2.372104 0.725625 -0.036969 3.089787 -0.221469 1.932773 0.000626 51 H -4.594911 5.693577 7.919764 0.115735 2.266339 0.20204867E+02 0.24832748E+03 2.745058 2.526874 -1.633976 2.023515 0.997161 4.883307 14.953813 0.420528 1.185066 -0.727709 -0.008859 0.019965 -0.014563 0.026252 -0.007578 -0.006586 -0.007188 -0.009463 -0.000114 -0.014847 0.004339 0.010508 2.902776 2.667261 -0.573546 0.723174 2.977285 -0.868063 3.063783 0.011197 52 H -3.903210 5.462045 9.632644 0.124729 2.107774 0.19278010E+02 0.23160633E+03 2.555587 2.432027 -1.209786 2.226424 0.999092 4.295163 12.544597 0.443110 1.150551 -0.741223 0.005700 0.011797 0.023571 0.026968 0.000744 0.002305 0.007091 0.010140 0.010611 -0.010448 0.002162 0.008286 2.621017 2.012279 0.082070 0.212922 2.452924 0.458605 3.397849 0.000099 53 H 8.074264 4.624516 6.068116 0.115678 2.253375 0.20046484E+02 0.24571700E+03 2.727796 2.511857 -1.622024 2.028130 0.997326 4.853393 14.806790 0.423376 1.180274 -0.728979 0.005943 0.024667 -0.006325 0.026150 -0.001833 -0.007884 -0.002436 -0.021017 0.002328 -0.015166 0.004448 0.010718 2.884429 2.525952 0.824029 -0.032528 3.961027 -0.250450 2.166309 0.011304 54 H 8.221935 3.027063 7.012455 0.132550 1.753202 0.15015542E+02 0.17109202E+03 2.321616 2.190118 -1.250153 2.220400 0.998815 4.244233 12.452874 0.448737 1.197914 -0.726839 0.019273 -0.013373 0.021818 0.032035 -0.006788 0.007610 -0.000359 0.010361 0.026067 -0.013366 -0.000637 0.014003 2.412689 2.223874 -0.310974 0.592010 2.319629 -0.596422 2.694564 0.000578 55 H 6.554301 3.611033 6.426632 0.123078 2.136412 0.19635114E+02 0.23684232E+03 2.572093 2.449489 -1.213609 2.222489 0.999103 4.318263 12.613090 0.443130 1.145905 -0.742410 -0.026522 0.000337 0.003630 0.026772 0.001230 -0.000040 0.005523 0.015614 -0.004113 -0.010533 0.001925 0.008608 2.634847 3.543586 -0.000927 -0.361665 2.223560 -0.120941 2.137394 0.000054 56 H 1.530343 9.295951 6.142817 0.112849 2.210644 0.19576319E+02 0.23841171E+03 2.681347 2.470891 -1.586228 2.035411 0.998061 4.874467 14.798301 0.430033 1.169519 -0.731026 0.016612 0.015317 -0.005413 0.023236 0.004222 0.000537 -0.009072 0.015210 0.006893 -0.014593 0.005722 0.008872 2.832742 2.935809 1.088536 -0.134630 3.453478 -0.043772 2.108941 0.015188 57 H 1.391665 7.448004 6.321178 0.123722 2.130151 0.19556278E+02 0.23573243E+03 2.570732 2.447509 -1.211766 2.224101 0.999129 4.313315 12.608045 0.442363 1.148666 -0.741717 0.013606 -0.022853 0.000948 0.026613 -0.005849 0.004433 0.002997 -0.011144 -0.002976 -0.010503 0.001801 0.008701 2.634554 2.606692 -0.643761 -0.027412 3.208171 -0.202220 2.088797 0.000188 58 H 0.079642 8.553969 7.043079 0.129802 1.862150 0.16026985E+02 0.18560890E+03 2.416760 2.262100 -1.292114 2.198274 0.998696 4.332812 12.814624 0.441729 1.197300 -0.726965 -0.018145 0.007438 0.023140 0.030332 -0.003524 -0.003236 0.004327 0.001769 0.030818 -0.008900 -0.003432 0.012332 2.526770 2.685822 -0.071368 -0.862765 2.026091 0.181455 2.868397 -0.000046 59 H 7.108878 -2.140081 8.223311 0.121826 2.344642 0.21299838E+02 0.26532229E+03 2.834515 2.621755 -1.611256 2.053061 0.995369 4.769416 14.714294 0.406321 1.210150 -0.723744 0.028497 0.002977 -0.008069 0.029767 -0.000934 -0.002826 -0.008935 0.020575 -0.018696 -0.015885 0.002077 0.013808 2.988554 4.019107 0.058018 -0.785727 2.312594 0.064547 2.633961 0.004088 60 H 5.540631 -3.139289 8.311850 0.132514 1.721866 0.15007334E+02 0.17133172E+03 2.309540 2.201615 -1.297642 2.200576 0.998236 4.298123 12.709480 0.442957 1.211185 -0.723331 -0.017825 -0.026906 -0.009067 0.033524 0.009328 0.013435 0.001322 -0.018996 -0.024389 -0.021140 0.001977 0.019163 2.383334 2.199182 0.586417 0.044922 3.006686 0.334424 1.944133 0.003741 61 H 6.045171 -2.069788 9.749629 0.126774 2.100530 0.18844206E+02 0.22557473E+03 2.567771 2.416449 -1.258866 2.208577 0.998751 4.311213 12.653589 0.440336 1.162007 -0.737867 -0.000928 0.003582 0.028189 0.028431 -0.004966 0.000603 0.000048 -0.005171 0.017407 -0.008520 0.002674 0.005846 2.664763 2.162103 0.020621 -0.215119 2.011783 0.120215 3.820404 -0.000072 62 H 0.702640 11.425953 3.780176 0.131898 1.873411 0.16372237E+02 0.19078401E+03 2.437793 2.297532 -1.389974 2.163087 0.997825 4.332441 12.889330 0.434736 1.209055 -0.724569 -0.015830 -0.025598 -0.009869 0.031674 0.005444 0.004615 0.003459 0.008669 -0.020440 -0.008729 -0.003339 0.012069 2.542527 2.283080 0.601520 0.226719 3.145513 0.538125 2.198987 -0.000674 63 H 6.547774 -1.662161 3.363616 0.106056 2.283012 0.21127894E+02 0.25934518E+03 2.669799 2.525148 -1.213833 2.206319 0.999251 4.499021 13.220681 0.440895 1.131746 -0.745338 0.009038 0.017407 -0.014495 0.024389 0.002242 -0.002270 -0.006218 0.006520 -0.008964 -0.008627 0.001098 0.007529 2.745887 2.053933 0.148001 -0.117657 3.148653 -0.764853 3.035074 0.011072 64 H 5.744150 -1.985943 5.011276 0.135366 1.676056 0.14533655E+02 0.16440688E+03 2.261500 2.163187 -1.333059 2.193537 0.998077 4.195373 12.301814 0.448452 1.207382 -0.724746 -0.021124 0.010866 0.024946 0.034447 -0.005125 -0.006677 0.003982 0.022409 0.012553 -0.014776 -0.000462 0.015238 2.334401 2.379190 -0.351809 -0.614962 2.128623 0.460182 2.495391 0.001333 65 H 7.334102 -3.296072 5.709088 0.025394 2.347389 0.23823248E+02 0.30551159E+03 2.735550 2.663923 -1.785944 1.890871 0.996024 6.013181 18.890288 0.427568 1.117053 -0.737570 0.012864 -0.002853 0.007269 0.015049 -0.006453 0.011876 0.012180 0.005959 -0.033855 -0.023951 0.009698 0.014252 2.814792 2.955992 0.371256 -0.601506 2.694048 -0.199374 2.794337 0.227588 66 H -2.317606 10.377124 5.784942 0.131976 1.756211 0.14969324E+02 0.16993270E+03 2.295775 2.164702 -1.263034 2.211623 0.998901 4.205474 12.198310 0.459628 1.173884 -0.732686 0.017471 -0.013734 -0.022374 0.031535 -0.004059 -0.007518 0.000831 0.007904 0.025316 -0.010214 -0.002923 0.013136 2.387555 2.148933 -0.292767 -0.532174 2.324992 0.620542 2.688739 0.000274 67 H 2.924301 -2.805520 6.714546 0.130647 1.789118 0.15302188E+02 0.17480785E+03 2.331009 2.193288 -1.279021 2.203346 0.998767 4.254750 12.412278 0.454810 1.178879 -0.731328 0.016728 0.025948 0.000815 0.030883 0.008261 -0.000550 -0.006138 -0.006789 -0.012918 -0.009265 -0.003569 0.012834 2.428697 2.205314 0.647517 -0.012413 3.182358 0.142521 1.898418 0.000097 68 H 1.319854 -3.706786 6.433295 0.122199 2.114045 0.19392837E+02 0.23282372E+03 2.533418 2.418105 -1.219908 2.218148 0.999137 4.304721 12.478921 0.451211 1.130681 -0.746084 -0.026346 0.001125 -0.002367 0.026477 0.001143 -0.000044 -0.005009 0.017050 -0.002158 -0.010735 0.001756 0.008978 2.592315 3.482528 -0.157781 0.269120 2.209339 0.097233 2.085078 0.000115 69 C 4.792661 5.632658 4.123315 -0.078774 35.994231 0.45749827E+03 0.10914664E+05 9.411645 7.030654 0.200161 2.009056 0.999881 30.678581 89.402680 0.633654 0.405166 -1.069465 0.093667 0.031379 -0.039998 0.106574 0.020617 -0.012789 -0.032880 -0.020124 -0.090620 -0.045695 -0.006972 0.052668 11.052308 11.702435 -2.698244 -1.094737 14.551470 -3.879722 6.903020 -0.000066 70 C -1.517973 -1.001568 8.689971 -0.080403 36.374892 0.45996689E+03 0.10989382E+05 9.481934 7.045732 0.181284 2.001521 0.999888 30.780685 89.792922 0.633435 0.404722 -1.069656 -0.001209 0.096444 0.042209 0.105283 0.026066 0.024622 0.024974 -0.006848 -0.085724 -0.043318 -0.011899 0.055217 11.188697 16.173033 -1.197890 3.418804 10.395897 2.334402 6.997162 0.000042 71 C 9.575836 6.400508 0.661166 -0.078110 36.379855 0.45941557E+03 0.10982330E+05 9.506599 7.058669 0.160459 1.996476 0.999897 30.810503 90.157045 0.630008 0.406697 -1.067439 -0.077677 -0.042681 0.056645 0.105186 0.042526 0.008312 -0.004652 0.043613 -0.034287 -0.044195 -0.009648 0.053843 11.213920 12.051881 3.273234 2.490813 6.138095 1.065352 15.451785 0.002289 72 C -2.388364 3.764072 12.152120 -0.080177 36.211861 0.45825467E+03 0.10938978E+05 9.457754 7.037809 0.187436 2.004780 0.999887 30.719096 89.593290 0.633048 0.405321 -1.069191 -0.014066 -0.087573 -0.058145 0.106056 0.021361 0.002584 -0.005813 -0.087987 -0.024432 -0.045230 -0.008169 0.053398 11.142540 4.718336 0.683582 -0.140874 13.382193 -2.705167 15.327091 -0.000282 73 C -5.669251 8.152336 5.873610 -0.062425 36.252553 0.46615557E+03 0.11215340E+05 9.585625 7.173911 0.081360 1.972416 0.999815 30.999122 91.834089 0.614911 0.414011 -1.059733 0.089252 -0.035119 -0.013407 0.096846 -0.026926 0.007869 0.031743 -0.034280 -0.015447 -0.044625 -0.002481 0.047106 11.288518 11.607116 0.408427 2.895299 13.025593 5.439810 9.232843 0.067485 74 C 8.943971 0.628894 9.335760 -0.080455 35.892069 0.45770500E+03 0.10918391E+05 9.384271 7.027972 0.193338 2.006722 0.999884 30.674654 89.321119 0.634494 0.404674 -1.070028 -0.001562 -0.014868 -0.105646 0.106698 0.012529 -0.032510 0.007437 0.049256 0.081743 -0.045089 -0.007585 0.052674 10.991454 15.751203 3.459179 -0.661846 5.761443 0.319728 11.461716 -0.000187 75 C -0.886061 4.770112 6.939676 -0.078202 35.996298 0.45702483E+03 0.10900696E+05 9.413332 7.027012 0.197390 2.008375 0.999882 30.668550 89.366490 0.633810 0.405166 -1.069450 -0.078748 0.071341 0.006850 0.106478 -0.015025 -0.041144 -0.003267 0.033930 -0.045757 -0.044458 -0.007924 0.052381 11.051506 12.039320 0.464867 -4.031509 11.913307 -4.393022 9.201889 -0.000091 76 C 8.073502 1.244328 3.477526 -0.079687 36.561779 0.46128228E+03 0.11037543E+05 9.535480 7.070132 0.144998 1.990327 0.999902 30.877139 90.379501 0.629913 0.406368 -1.067713 -0.012899 -0.004679 0.103986 0.104888 -0.004966 -0.019898 0.031079 -0.044169 0.089447 -0.042789 -0.012778 0.055567 11.259706 4.742337 -0.445205 -0.498510 17.490948 0.600337 11.545832 0.002689 77 C -0.438304 8.408268 2.816360 -0.080920 36.314121 0.45898791E+03 0.10957452E+05 9.465575 7.035407 0.196633 2.006772 0.999880 30.723836 89.520049 0.634438 0.404397 -1.070134 0.090237 0.020115 0.047707 0.104035 0.002579 0.029050 -0.008242 0.042608 0.121809 -0.043278 -0.013061 0.056339 11.165334 11.852072 2.339463 -1.816167 5.483423 -1.303529 16.160508 -0.000251 78 C 3.712992 0.372917 7.600841 -0.077236 35.960461 0.45664053E+03 0.10888846E+05 9.404885 7.020654 0.200762 2.009254 0.999879 30.663430 89.330007 0.634580 0.404773 -1.069748 -0.001023 -0.082748 0.066018 0.105862 -0.034078 0.007394 -0.032213 0.007389 -0.043324 -0.044156 -0.008929 0.053084 11.045821 15.905793 -2.391367 -2.621149 9.836719 -2.608548 7.394951 0.000042 79 C 4.344918 11.022643 5.212445 -0.063816 36.320046 0.46728855E+03 0.11250380E+05 9.599913 7.185448 0.074635 1.969916 0.999811 31.042965 92.021349 0.614003 0.414337 -1.059434 -0.063276 -0.025267 -0.068767 0.096805 -0.017938 0.022725 -0.000491 0.027683 -0.116296 -0.045765 -0.001331 0.047096 11.305006 12.643910 -4.070003 1.416296 13.895316 3.449767 7.375792 0.064575 80 C 2.842554 -5.008158 9.996926 -0.078163 36.050585 0.45731281E+03 0.10908955E+05 9.420426 7.027482 0.187948 2.004949 0.999885 30.684286 89.409260 0.634043 0.404965 -1.069615 -0.010264 0.094443 -0.047664 0.106286 -0.011525 0.017109 -0.021122 -0.038054 0.117549 -0.043521 -0.009298 0.052819 11.070881 4.702423 -0.208902 0.663987 12.308682 2.123250 16.201539 -0.000019 81 C -0.438304 -1.765012 8.689971 -0.079105 36.223776 0.45811688E+03 0.10935113E+05 9.459375 7.034942 0.180789 2.002398 0.999889 30.730692 89.631338 0.633407 0.405113 -1.069304 0.093037 0.031097 0.041080 0.106351 0.020682 0.013504 0.032073 -0.022569 -0.091389 -0.045222 -0.007858 0.053079 11.147040 11.757949 -2.677678 1.094045 14.713111 3.981676 6.970062 0.000043 82 C 3.712992 6.396102 4.123315 -0.078109 36.008337 0.45733719E+03 0.10909832E+05 9.413030 7.028320 0.186197 2.004428 0.999887 30.684907 89.416317 0.633909 0.405040 -1.069551 -0.002176 0.097809 -0.041613 0.106315 0.023280 -0.024528 -0.024098 -0.008484 -0.091021 -0.044679 -0.008248 0.052926 11.058242 15.981981 -1.198085 -3.375654 10.303412 -2.271170 6.889332 -0.000021 83 C 4.344918 -0.997097 12.152120 -0.081080 36.349418 0.45931928E+03 0.10967983E+05 9.474341 7.039051 0.191940 2.005227 0.999883 30.740242 89.595689 0.634088 0.404524 -1.069987 -0.078491 -0.040194 -0.056080 0.104505 0.044189 -0.006571 -0.000943 0.043629 -0.035980 -0.043512 -0.012310 0.055822 11.191205 11.992238 3.214545 -2.517514 6.101502 -1.032506 15.479874 -0.000269 84 C 2.842554 11.161677 0.661166 -0.076682 36.313345 0.45947115E+03 0.10985967E+05 9.497153 7.061047 0.162552 1.997208 0.999897 30.819536 90.245974 0.629528 0.406922 -1.067100 -0.015373 -0.087062 0.056841 0.105105 0.019882 -0.005909 0.006635 -0.086043 -0.035827 -0.043099 -0.010682 0.053781 11.184218 4.733426 0.693742 0.187378 13.454475 2.715282 15.364753 0.002320 85 C 4.792661 0.754632 6.939676 -0.080256 36.107367 0.45815162E+03 0.10933557E+05 9.431077 7.034715 0.186352 2.004336 0.999888 30.704953 89.477185 0.633634 0.405056 -1.069595 0.094066 -0.050371 0.007289 0.106952 -0.023695 0.009687 -0.040117 -0.006580 -0.043188 -0.044899 -0.007866 0.052765 11.074185 11.632543 0.358155 -2.789052 12.386927 -5.296509 9.203085 -0.000107 86 C -1.517973 8.026553 3.477526 -0.079484 36.639884 0.46133375E+03 0.11040315E+05 9.555729 7.074066 0.138429 1.988431 0.999903 30.883123 90.436278 0.629196 0.406775 -1.067327 -0.000229 -0.013602 0.103569 0.104459 0.009006 0.035697 -0.009635 0.040767 0.090129 -0.042818 -0.012732 0.055550 11.300857 16.412888 3.691119 0.727264 5.902974 -0.266467 11.586709 0.002704 87 C 9.575836 -2.627613 5.873610 -0.063078 36.154569 0.46696975E+03 0.11239365E+05 9.565481 7.182396 0.085100 1.973623 0.999815 31.006997 91.863119 0.614288 0.414268 -1.059613 -0.062545 0.072193 -0.014008 0.096540 -0.008081 0.027763 0.018577 0.063290 -0.022930 -0.045040 -0.004032 0.049072 11.238870 12.497670 0.689152 4.109899 11.997559 4.527197 9.221381 0.068288 88 C -2.388364 8.642098 9.335760 -0.078668 35.942432 0.45718438E+03 0.10904222E+05 9.397954 7.026241 0.203933 2.010233 0.999877 30.663098 89.316495 0.634186 0.404936 -1.069723 -0.012861 -0.006300 -0.105514 0.106481 -0.005168 0.020581 -0.027485 -0.051810 0.081248 -0.045434 -0.006926 0.052360 11.021328 4.701254 -0.477521 0.491285 16.856201 -0.528099 11.506530 -0.000108 89 C -5.669251 1.010622 9.996926 -0.077449 35.857572 0.45646406E+03 0.10881706E+05 9.377775 7.015258 0.194280 2.007123 0.999884 30.649454 89.226893 0.635483 0.404308 -1.070241 0.092645 0.019340 -0.047380 0.105840 0.003000 -0.024387 0.007425 0.042495 0.124327 -0.043335 -0.009797 0.053132 10.999700 11.550114 2.246746 1.732119 5.427121 1.335451 16.021864 0.000005 90 C 8.943971 7.770608 5.212445 -0.063832 36.361069 0.46730379E+03 0.11250234E+05 9.609644 7.185991 0.077038 1.970824 0.999811 31.030426 91.965936 0.613958 0.414386 -1.059460 -0.002608 -0.067696 -0.069068 0.096747 -0.022798 -0.008048 0.021689 0.001410 -0.114033 -0.045397 -0.001660 0.047058 11.330045 16.329686 -2.736538 2.801805 10.269624 2.497452 7.390825 0.064585 91 C -0.886061 3.624952 7.600841 -0.079372 36.209721 0.45894353E+03 0.10959433E+05 9.454492 7.042229 0.177409 2.000967 0.999891 30.751716 89.702053 0.632973 0.405221 -1.069267 -0.078983 -0.029790 0.063740 0.105776 -0.028159 -0.035153 -0.002399 0.034927 -0.044424 -0.044592 -0.009524 0.054116 11.124163 12.092610 -3.874942 -1.548837 13.827315 -3.396072 7.452565 0.000042 92 C 8.073502 2.389488 2.816360 -0.079050 36.037100 0.45649417E+03 0.10882792E+05 9.414607 7.016131 0.205707 2.010783 0.999860 30.646912 89.226067 0.635345 0.404382 -1.070173 -0.013400 0.093371 0.047381 0.105559 -0.013827 -0.014285 0.022164 -0.039542 0.121594 -0.045062 -0.008877 0.053940 11.073020 4.694427 -0.163624 -0.668479 12.527869 -2.051291 15.996763 -0.000284 93 C 6.037631 8.538465 2.437087 -0.454353 35.938392 0.61507144E+03 0.15627663E+05 8.940232 7.766558 0.400224 2.054347 0.999352 34.199484 99.214184 0.655503 0.367759 -1.107823 -0.007204 -0.011261 0.007003 0.015091 0.003113 -0.009264 -0.010561 -0.005295 0.014529 -0.011734 -0.005464 0.017198 9.537400 9.825754 -0.431167 -0.503752 9.521297 -0.783271 9.265149 0.000037 94 C 5.233108 7.400703 3.175132 0.391543 25.674723 0.29623468E+03 0.64125578E+04 8.037096 6.069874 -0.076276 2.009311 0.998752 24.373511 70.231458 0.606675 0.466396 -1.020759 -0.003091 -0.005546 0.010061 0.011897 0.052672 -0.004497 -0.004466 -0.037501 0.095609 -0.071857 0.028490 0.043367 9.358660 11.197842 -1.016053 -1.988019 10.521909 -2.793567 6.356228 -0.000217 95 C 0.806688 1.140825 10.376199 -0.454196 35.810579 0.61184214E+03 0.15520022E+05 8.904559 7.733390 0.415003 2.059121 0.999445 34.121728 98.800045 0.658751 0.366549 -1.109104 -0.008502 -0.012652 -0.005569 0.016229 0.004681 0.011726 0.008391 0.003806 0.009453 -0.011120 -0.006612 0.017732 9.500742 9.741731 -0.394970 0.635605 9.577691 0.687943 9.182805 0.000008 96 C 0.002156 0.003050 9.638154 0.395964 25.505619 0.29351964E+03 0.63372919E+04 8.000851 6.039503 -0.053282 2.018903 0.998675 24.231600 69.664152 0.608756 0.466011 -1.021273 -0.004819 -0.005531 -0.008343 0.011109 0.053414 0.000912 0.003746 -0.036318 0.103697 -0.073718 0.032620 0.041098 9.317565 11.160013 -0.901692 2.016217 10.472700 2.796515 6.319982 0.000002 97 C 6.414230 4.849941 0.000000 -0.455224 35.901923 0.61361255E+03 0.15581796E+05 8.928723 7.750074 0.406912 2.056458 0.999370 34.192061 99.174072 0.657104 0.367070 -1.108310 0.014427 0.008592 0.000085 0.016792 0.004890 -0.001783 -0.000375 0.024720 -0.013116 -0.011106 -0.004538 0.015644 9.527148 10.125550 0.322448 -0.039662 8.385397 0.079641 10.070496 -0.000028 98 C 7.821363 5.561601 0.000000 0.395456 25.555634 0.29342653E+03 0.63349223E+04 8.010584 6.036535 -0.057188 2.017435 0.998717 24.240635 69.693293 0.609196 0.465701 -1.021420 0.011122 0.000334 -0.000254 0.011130 0.003021 0.000167 -0.000377 0.005683 -0.221357 -0.073787 0.032747 0.041040 9.345228 10.745653 2.793639 -0.007624 5.419207 -0.001102 11.870823 -0.000058 99 C 2.434521 7.664032 0.000000 -0.455374 36.130174 0.61804047E+03 0.15725849E+05 8.974621 7.783807 0.367656 2.042556 0.999363 34.311634 99.690975 0.654803 0.367619 -1.107658 0.003404 0.015165 -0.000930 0.015570 -0.001699 -0.002381 0.007802 -0.029081 -0.012268 -0.013129 -0.006247 0.019375 9.589594 8.293560 -0.225386 -0.174085 10.170525 0.068606 10.304696 -0.000030 100 C 2.636443 9.227908 0.000000 0.391537 25.751081 0.29645870E+03 0.64214722E+04 8.065833 6.078274 -0.089178 2.005071 0.998809 24.419850 70.489477 0.605073 0.467334 -1.019793 -0.005033 0.011262 0.000233 0.012337 0.002094 -0.000034 0.000209 -0.012641 -0.217317 -0.072439 0.029561 0.042878 9.401355 4.291378 0.521012 0.014852 11.989332 0.049409 11.923354 -0.000058 101 C -4.424304 5.239101 4.200195 -0.434209 35.759875 0.62202826E+03 0.15903489E+05 9.000983 7.870295 0.264522 2.013236 0.998804 34.463970 101.426676 0.641535 0.373425 -1.099810 -0.011844 0.018933 0.008216 0.023796 -0.015544 0.010471 0.017066 -0.032438 -0.095336 -0.041067 0.000581 0.040486 9.593947 10.090762 -0.312858 0.068809 9.544408 0.886751 9.146670 0.036056 102 C -5.228818 6.447153 4.816514 0.356553 21.199933 0.25720121E+03 0.54464599E+04 7.117937 5.603393 -0.526356 1.859128 0.998125 25.469398 75.815342 0.631836 0.457784 -1.011952 0.013333 0.048683 -0.049736 0.070862 -0.023386 -0.027552 0.000076 -0.038978 0.005035 -0.045101 0.009809 0.035292 8.197932 9.272013 -0.835974 1.153631 8.658055 1.958305 6.663729 0.001075 103 C -4.424304 1.017988 6.637282 -0.454034 36.015864 0.61578262E+03 0.15652649E+05 8.952935 7.768417 0.385110 2.049112 0.999368 34.234863 99.388446 0.655657 0.367510 -1.107841 -0.009300 0.001197 0.012229 0.015410 -0.000039 -0.003547 -0.005715 0.008016 0.053668 -0.014028 -0.005385 0.019413 9.568824 9.946761 0.595661 0.145568 8.620481 -0.274141 10.139230 0.000504 104 C -5.228818 0.947723 7.991646 0.392576 25.637920 0.29567710E+03 0.63995965E+04 8.037931 6.069341 -0.081299 2.008232 0.998797 24.376565 70.311503 0.605724 0.467193 -1.019985 -0.004301 -0.004903 0.009340 0.011391 -0.024622 -0.046851 -0.015158 -0.056195 0.042203 -0.072393 0.030004 0.042389 9.361380 11.168386 2.218115 -0.148275 5.003123 0.414493 11.912631 -0.000105 105 C -4.047646 4.972825 8.613091 -0.456199 36.899473 0.62821294E+03 0.16104737E+05 9.183175 7.885796 0.251360 2.005934 0.998709 34.842053 102.746672 0.643641 0.371206 -1.101221 0.014540 -0.001170 -0.001159 0.014633 -0.001760 -0.016902 -0.004943 0.013537 -0.051342 -0.025331 0.002795 0.022536 9.870772 10.393966 -0.338637 -0.050530 9.913384 -0.995189 9.304965 0.006611 106 C -2.640521 4.616989 7.996772 0.391405 25.730771 0.29690865E+03 0.64357400E+04 8.071025 6.088140 -0.095186 2.003090 0.998866 24.453909 70.687304 0.603605 0.468142 -1.019023 0.013154 0.001995 0.001830 0.013430 -0.004274 -0.005573 0.043839 0.083921 0.018505 -0.070216 0.027189 0.043027 9.404933 10.990774 -1.531972 -2.331031 10.240110 -2.755745 6.983913 0.000031 107 C 7.665513 3.565756 6.176004 -0.453941 36.568569 0.62250590E+03 0.15910269E+05 9.106819 7.837513 0.286390 2.017839 0.998909 34.648889 101.776065 0.647631 0.370036 -1.102907 0.000245 -0.008465 -0.013501 0.015938 -0.010283 -0.000538 0.006106 -0.017915 0.049489 -0.021997 0.002952 0.019045 9.772843 8.552096 0.476949 0.178109 10.661255 -0.018807 10.105177 0.006704 108 C 7.867417 2.783805 4.821640 0.398024 25.343551 0.29152800E+03 0.62825832E+04 7.964482 6.015603 -0.032025 2.027375 0.998661 24.138537 69.295875 0.610575 0.465489 -1.021723 -0.000513 -0.004856 -0.009413 0.010604 -0.000646 -0.000068 0.048771 0.079231 0.031064 -0.073247 0.034407 0.038840 9.277680 4.207360 -0.201370 -0.403798 11.979768 0.200813 11.645911 0.000179 109 C 0.806688 8.415698 6.176004 -0.452271 36.650451 0.62168735E+03 0.15891141E+05 9.139084 7.843927 0.275736 2.015698 0.998757 34.651080 101.935245 0.645649 0.371130 -1.101607 -0.006362 -0.001191 -0.013015 0.014536 -0.002351 0.004343 0.002904 0.027149 0.062098 -0.024366 0.002531 0.021835 9.825641 10.169046 0.974008 -0.093170 9.152026 0.224194 10.155853 0.007014 110 C 0.002156 8.345407 4.821640 0.396124 25.499240 0.29310488E+03 0.63282075E+04 8.008365 6.038165 -0.056459 2.018348 0.998773 24.241767 69.768526 0.608177 0.466464 -1.020685 -0.003286 -0.003657 -0.009942 0.011091 -0.023492 0.046806 0.016043 -0.059902 0.032676 -0.072773 0.032618 0.040155 9.342159 11.284020 2.293067 0.311348 4.981785 -0.289284 11.760673 0.000189 111 C 6.037631 -2.158572 8.613091 -0.460321 37.027445 0.63357144E+03 0.16277017E+05 9.185498 7.901292 0.196351 1.986109 0.998810 35.010663 103.362794 0.645201 0.369515 -1.102453 -0.008571 0.013991 -0.001018 0.016439 -0.006793 0.005006 -0.020691 0.003634 -0.038417 -0.026559 0.003453 0.023107 9.872292 10.284506 -0.369588 -0.972213 10.057493 -0.489857 9.274878 0.006992 112 C 5.233108 -0.950531 7.996772 0.393041 25.646248 0.29582359E+03 0.64061107E+04 8.054053 6.077743 -0.087025 2.006658 0.998849 24.404112 70.500989 0.604034 0.468256 -1.019000 -0.003972 0.011579 0.000421 0.012248 -0.027925 0.044265 0.010761 -0.061365 0.021901 -0.071223 0.029975 0.041248 9.380034 11.286132 -1.398026 -1.794530 9.870144 -3.131264 6.983827 -0.000004 113 C 6.414230 -2.424931 4.200195 -0.434241 35.682640 0.62112233E+03 0.15871172E+05 8.978413 7.858095 0.271799 2.015363 0.998870 34.434520 101.240574 0.642962 0.372811 -1.100496 0.021713 -0.004240 0.007725 0.023433 -0.001957 0.011595 0.017142 0.047058 -0.091404 -0.041346 0.000678 0.040669 9.559551 9.778333 -0.414619 0.826191 9.803250 0.341074 9.097071 0.035897 114 C 7.821363 -2.780755 4.816514 0.356642 21.158035 0.25691351E+03 0.54388949E+04 7.104252 5.597938 -0.518292 1.861885 0.998097 25.459226 75.777045 0.632531 0.457405 -1.012153 0.041705 0.029226 -0.049261 0.070853 -0.007023 0.009206 -0.025666 0.059358 0.007958 -0.044914 0.009572 0.035342 8.173214 9.229382 -0.824584 1.475572 8.673260 1.720708 6.616999 0.001131 115 C 2.434521 -3.831953 6.637282 -0.454470 35.949431 0.61531519E+03 0.15638400E+05 8.943454 7.768229 0.396716 2.053220 0.999341 34.223866 99.361497 0.655290 0.367771 -1.107602 0.002739 -0.007987 0.012838 0.015366 0.002742 -0.006067 -0.009213 -0.010596 0.033853 -0.012505 -0.005387 0.017892 9.543715 8.471721 0.217578 -0.255048 10.093925 -0.042614 10.065500 0.000444 116 C 2.636443 -4.613879 7.991646 0.392689 25.607359 0.29577230E+03 0.64005512E+04 8.025779 6.067800 -0.075558 2.010110 0.998772 24.352550 70.178099 0.606331 0.466806 -1.020455 -0.003852 -0.005962 0.009247 0.011657 -0.001253 0.001549 -0.049460 0.073636 0.042849 -0.072236 0.029384 0.042851 9.335032 4.278627 -0.227513 0.406348 11.836769 -0.052616 11.889701 -0.000155 117 N 5.811652 6.316941 3.524935 -0.358092 40.538812 0.55319714E+03 0.13625723E+05 9.871729 7.598830 0.104803 2.037902 0.998211 29.697180 83.572943 0.635304 0.391422 -1.095664 -0.100354 -0.016267 0.052467 0.114404 0.018593 -0.010231 -0.027574 -0.032161 -0.040950 -0.028458 -0.017420 0.045878 11.902783 16.723503 -4.271323 -1.421873 12.015450 -2.071536 6.969396 -0.000981 118 N -1.212476 0.187250 9.288351 -0.358370 40.658841 0.55473222E+03 0.13677633E+05 9.908645 7.621897 0.069997 2.027060 0.998005 29.738492 83.825062 0.632564 0.392712 -1.094392 0.019624 -0.100700 -0.048506 0.113483 0.024980 0.021975 0.020593 -0.002868 -0.038638 -0.028337 -0.018316 0.046652 11.934891 15.284625 -4.724613 1.500931 13.534073 2.085020 6.985974 0.000027 119 N 8.425024 5.809435 1.098099 -0.358687 40.826772 0.55637476E+03 0.13728236E+05 9.931403 7.628299 0.084406 2.030268 0.998172 29.788679 83.996644 0.632907 0.392211 -1.094745 0.083760 0.028047 -0.073800 0.115103 0.028935 0.010579 0.002487 0.039796 -0.049336 -0.027661 -0.017478 0.045139 11.992943 10.329330 2.092921 -0.408389 6.343775 -0.678010 19.305725 0.001860 120 N -2.562040 2.482044 11.715187 -0.358257 40.544456 0.55347648E+03 0.13632112E+05 9.861402 7.592751 0.125541 2.042938 0.998462 29.724664 83.604478 0.636666 0.390598 -1.096419 -0.000033 0.090870 0.073426 0.116827 0.008388 -0.001727 -0.013004 -0.065129 -0.042738 -0.026505 -0.017214 0.043719 11.868447 5.423901 0.406254 0.522032 11.173287 0.639459 19.008153 0.000174 121 N -4.650264 7.291979 5.580186 -0.364330 42.114904 0.58026842E+03 0.14534409E+05 10.284349 7.867226 -0.171723 1.941186 0.997274 30.623872 88.291672 0.611353 0.399987 -1.084490 -0.111121 0.015088 -0.022948 0.114465 -0.038686 0.006490 0.048240 -0.040662 0.010455 -0.063052 -0.004621 0.067673 12.530818 17.558367 1.942982 4.403096 11.398563 3.414808 8.635525 0.258671 122 N 9.249450 0.552685 8.007022 -0.358443 40.636333 0.55534179E+03 0.13691340E+05 9.879763 7.610275 0.113022 2.038996 0.998337 29.750751 83.753954 0.635256 0.391085 -1.095935 0.017263 0.007646 0.114119 0.115671 0.005422 -0.030775 -0.003436 0.032632 0.046331 -0.025096 -0.018453 0.043548 11.889830 15.135140 3.747502 3.309240 6.914511 1.839159 13.619839 -0.001082 123 N -2.036870 5.444046 7.233100 -0.356126 40.101694 0.55085840E+03 0.13552502E+05 9.786128 7.579862 0.113878 2.041481 0.998258 29.639196 83.336596 0.636521 0.391124 -1.095974 0.083304 -0.076668 0.011899 0.113839 -0.008524 -0.031671 -0.001088 0.047437 -0.022240 -0.029333 -0.017511 0.046843 11.717692 10.339524 -1.425212 -1.582066 16.088752 -4.998110 8.724799 -0.001133 124 N 7.899844 1.506960 4.806264 -0.356990 40.654107 0.55372654E+03 0.13645444E+05 9.902879 7.611266 0.081541 2.030836 0.998113 29.708719 83.694408 0.633525 0.392328 -1.094756 0.000290 0.020641 -0.111742 0.113633 -0.000922 -0.009163 0.031005 -0.029912 0.057222 -0.028213 -0.016645 0.044858 11.937762 5.434350 0.245514 -0.569288 16.833983 -3.676270 13.544952 0.001695 125 N 0.580695 8.584342 3.708165 -0.357247 40.351682 0.55318568E+03 0.13627091E+05 9.844290 7.605219 0.088769 2.033447 0.998071 29.686527 83.582513 0.634147 0.392088 -1.095060 -0.100393 -0.035471 -0.036949 0.112704 0.001722 0.024933 -0.001448 0.020982 0.108361 -0.029019 -0.018410 0.047429 11.826970 16.550488 3.383139 -2.750976 6.436251 -1.045748 12.494170 -0.000806 126 N 4.018481 -0.739693 8.331199 -0.359875 40.797421 0.55751064E+03 0.13768034E+05 9.937844 7.647714 0.050615 2.020376 0.997880 29.818731 84.212306 0.630443 0.393406 -1.093534 0.019329 0.092776 -0.061860 0.113171 -0.031149 0.009987 -0.021128 -0.005100 -0.059970 -0.031549 -0.017030 0.048579 11.955768 15.345350 0.958864 -4.863837 10.420556 -3.793955 10.101397 -0.000214 127 N 3.194100 10.939782 4.482087 -0.364978 41.957237 0.57979657E+03 0.14515145E+05 10.236924 7.852939 -0.136288 1.951392 0.997568 30.613488 88.149962 0.613395 0.398860 -1.085592 0.053056 0.069641 0.075328 0.115495 -0.028670 0.034421 -0.011090 0.019801 -0.141984 -0.059996 -0.004759 0.064755 12.426511 10.860127 -1.309568 1.284242 15.395327 6.628902 11.024079 0.262396 128 N 2.668884 -3.988761 9.105121 -0.356896 40.346373 0.55232385E+03 0.13600119E+05 9.838931 7.597473 0.095284 2.035342 0.998118 29.681589 83.542139 0.634719 0.391900 -1.095226 0.001450 -0.107200 0.040364 0.114556 -0.004712 0.012407 -0.018798 -0.016169 0.110026 -0.028871 -0.016846 0.045717 11.800498 5.408065 -0.634644 0.068660 17.416634 3.046556 12.576797 -0.000211 129 N 0.580695 -1.080718 9.288351 -0.358313 40.502340 0.55342659E+03 0.13630784E+05 9.860085 7.597445 0.115396 2.040492 0.998361 29.704052 83.550353 0.635827 0.391117 -1.096039 -0.102314 -0.016821 -0.052273 0.116119 0.017330 0.010099 0.026789 -0.033649 -0.041197 -0.027774 -0.017192 0.044967 11.858500 16.631734 -4.103407 1.486504 11.968293 2.116580 6.975474 0.000031 130 N 4.018481 7.584909 3.524935 -0.356815 40.410329 0.55225176E+03 0.13597042E+05 9.851262 7.595028 0.099528 2.036633 0.998160 29.675090 83.502643 0.635105 0.391699 -1.095436 0.017069 -0.100688 0.051576 0.114409 0.024292 -0.021105 -0.019282 0.003142 -0.048946 -0.029504 -0.016177 0.045681 11.858536 15.145591 -4.767943 -1.560666 13.514295 -2.004522 6.915722 -0.000960 131 N 3.194100 -1.588179 11.715187 -0.359561 40.828522 0.55647541E+03 0.13731233E+05 9.936054 7.632112 0.072422 2.026899 0.998042 29.784175 83.983356 0.632365 0.392532 -1.094530 0.082252 0.028460 0.074183 0.114361 0.030783 -0.009309 -0.002717 0.038624 -0.049296 -0.028540 -0.017451 0.045991 11.993604 10.326486 2.082791 0.402672 6.352899 0.635053 19.301426 0.000188 132 N 2.668884 9.879657 1.098099 -0.360949 41.022504 0.56018350E+03 0.13855384E+05 9.986842 7.672211 0.033411 2.013984 0.997810 29.906948 84.622109 0.628457 0.394042 -1.092716 -0.000346 0.086565 -0.073566 0.113602 0.008494 0.000412 0.008814 -0.076081 -0.046933 -0.031177 -0.016841 0.048018 12.047130 5.511852 0.390090 -0.481667 11.224221 -0.566670 19.405318 0.001859 133 N 5.811652 -0.105719 7.233100 -0.354967 39.983613 0.54889388E+03 0.13487361E+05 9.749909 7.555154 0.144837 2.051010 0.998484 29.589108 83.048350 0.639202 0.389969 -1.097171 -0.101456 0.053464 0.009580 0.115080 -0.018243 0.007585 -0.027110 -0.031663 -0.021259 -0.025501 -0.017677 0.043178 11.661102 16.261064 0.664595 -4.126476 10.029767 -3.155639 8.692474 -0.001084 134 N -1.212476 7.950369 4.806264 -0.357929 40.764637 0.55536987E+03 0.13696776E+05 9.919283 7.620797 0.086838 2.031387 0.998190 29.762722 83.893583 0.633316 0.392148 -1.094827 0.019097 0.005007 -0.113487 0.115191 0.007515 0.031472 0.001024 0.027878 0.051568 -0.027117 -0.016648 0.043765 11.965689 15.388421 3.806869 -3.257706 6.900445 -1.750332 13.608202 0.001878 135 N 8.425024 -1.953684 5.580186 -0.364515 42.291083 0.58179414E+03 0.14584592E+05 10.317753 7.880222 -0.185295 1.936495 0.997150 30.668884 88.505257 0.610439 0.400257 -1.084129 0.049845 -0.100801 -0.023103 0.114800 -0.018370 0.042763 0.021388 0.082042 0.007081 -0.063123 -0.004800 0.067923 12.587534 10.829605 -0.409858 1.775737 18.250969 5.375054 8.682028 0.257848 136 N -2.562040 8.904704 8.007022 -0.358504 40.436367 0.55319063E+03 0.13624570E+05 9.848775 7.597882 0.108508 2.039045 0.998231 29.692166 83.536723 0.635501 0.391329 -1.095806 -0.001172 0.019032 0.113136 0.114731 -0.004320 0.010190 -0.030918 -0.034656 0.052383 -0.028688 -0.017122 0.045810 11.837055 5.466187 0.269362 0.576507 16.457068 3.718195 13.587911 -0.001019 137 N -4.650264 1.186679 9.105121 -0.361315 40.951245 0.56047878E+03 0.13862055E+05 9.968047 7.672860 0.036098 2.014771 0.997805 29.894990 84.537366 0.628711 0.393901 -1.093007 -0.101462 -0.034058 0.037917 0.113544 0.004219 -0.024222 0.003577 0.021337 0.113531 -0.031755 -0.016510 0.048265 11.995929 16.737794 3.369225 3.008226 6.499484 1.143670 12.750509 -0.000089 138 N 9.249450 6.657985 4.482087 -0.364148 42.058838 0.57901244E+03 0.14490304E+05 10.257223 7.846397 -0.135368 1.951896 0.997569 30.595458 88.076125 0.613808 0.398735 -1.085700 0.048177 0.073278 0.074886 0.115319 -0.029214 -0.021572 0.028063 0.019270 -0.141581 -0.059279 -0.005491 0.064770 12.485671 15.804979 0.442359 5.877758 10.568884 3.426298 11.083150 0.261831 139 N -2.036870 3.542104 8.331199 -0.357974 40.631386 0.55475649E+03 0.13679586E+05 9.898724 7.620027 0.075617 2.028334 0.998070 29.760182 83.914498 0.632840 0.392502 -1.094442 0.083570 0.048997 -0.060514 0.114222 -0.024094 -0.024345 0.003859 0.034792 -0.050189 -0.030853 -0.015985 0.046838 11.901636 10.390308 -0.826499 -1.964560 15.240932 -5.847486 10.073667 -0.000081 140 N 7.899844 3.408902 3.708165 -0.356272 40.105167 0.55003711E+03 0.13522711E+05 9.782044 7.569297 0.129194 2.046546 0.998336 29.593185 83.086644 0.637799 0.390616 -1.096698 0.000104 -0.107055 -0.038308 0.113702 -0.005611 -0.007568 0.021256 -0.015453 0.111539 -0.028149 -0.018217 0.046366 11.736287 5.394881 -0.541050 -0.098772 17.466534 -2.877652 12.347447 -0.000784 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.999311 The total net atomic charge of the unit cell is -0.000002 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= 328106 The rms potential error without charges in kcal/mol is= 1.51804 The rms potential error with partial charges in kcal/mol is= 0.71262 The RRMSE value at monopole order= 0.46944 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.70987 The RRMSE value at monopole order with cloud penetration is= 0.46762 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.40629 The RRMSE value at dipole order= 0.26764 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.40662 The RRMSE value at dipole order with cloud penetration= 0.26786 ****************************************************** 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.