162 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.165500 0.000000 0.000000 }, { 0.000000 20.514400 0.000000 }, { 0.000000 0.000000 21.701200 }] La 5.180921 16.613177 10.150085 2.071863 La -0.030292 0.123292 7.020121 2.032366 La 5.180921 3.901223 11.551115 2.071863 La -0.030292 20.391108 14.681079 2.032366 La 6.984579 14.158423 21.000685 2.071863 La 0.030292 10.133908 17.870721 2.032366 La 6.984579 6.355977 0.700515 2.071863 La 0.030292 10.380492 3.830479 2.032366 Mo 6.004647 0.101546 9.564587 1.219770 Mo 3.452812 2.073596 8.000147 1.315097 Mo 3.699042 19.188965 7.423329 1.596993 Mo 1.483461 17.454677 8.800705 1.569384 Mo 11.341044 1.284407 11.046345 1.268673 Mo 1.684070 3.257482 9.453694 1.276398 Mo 6.004647 20.412854 12.136613 1.219774 Mo 3.452812 18.440804 13.701053 1.315096 Mo 3.699042 1.325435 14.277871 1.596992 Mo 1.483461 3.059723 12.900495 1.569384 Mo 11.341044 19.229993 10.654855 1.268672 Mo 1.684070 17.256918 12.247506 1.276399 Mo 6.160853 10.155654 20.415187 1.219771 Mo 8.712688 8.183604 18.850747 1.315097 Mo 8.466458 11.582635 18.273929 1.596992 Mo 10.682039 13.316923 19.651305 1.569384 Mo 0.824456 8.972793 0.195745 1.268672 Mo 10.481430 6.999718 20.304294 1.276400 Mo 6.160853 10.358746 1.286013 1.219770 Mo 8.712688 12.330796 2.850453 1.315097 Mo 8.466458 8.931765 3.427271 1.596992 Mo 10.682039 7.197477 2.049895 1.569384 Mo 0.824456 11.541607 21.505455 1.268673 Mo 10.481430 13.514682 1.396906 1.276399 P 2.560838 0.000000 10.850600 1.599484 P 9.604662 10.257200 0.000000 1.599484 H 9.254296 3.423853 4.190502 0.126291 H 6.173991 5.532734 5.718266 0.131243 H 8.434341 3.259738 8.124929 0.120886 H 9.254296 17.090547 17.510698 0.126291 H 6.173991 14.981666 15.982934 0.131243 H 8.434341 17.254662 13.576271 0.120886 H 2.911204 6.833347 15.041102 0.126291 H 5.991509 4.724466 16.568866 0.131243 H 3.731159 6.997462 18.975529 0.120886 H 2.911204 13.681053 6.660098 0.126291 H 5.991509 15.789934 5.132334 0.131243 H 3.731159 13.516938 2.725671 0.120886 C 9.040183 3.202298 6.191352 -0.012035 C 8.744561 3.696695 4.919662 -0.123795 C 7.698328 4.595226 4.728691 -0.039840 C 6.899055 4.962433 5.833283 -0.116201 C 7.205626 4.465985 7.085442 0.008355 C 8.251859 3.590020 7.274242 -0.100140 C 10.193472 2.293510 6.399684 0.577608 C 7.360127 5.114240 3.365856 0.574847 C 6.302946 4.827038 8.287688 0.571275 C 9.040183 17.312102 15.509848 -0.012035 C 8.744561 16.817705 16.781538 -0.123795 C 7.698328 15.919174 16.972509 -0.039840 C 6.899055 15.551967 15.867917 -0.116201 C 7.205626 16.048415 14.615758 0.008355 C 8.251859 16.924380 14.426958 -0.100140 C 10.193472 18.220890 15.301516 0.577608 C 7.360127 15.400160 18.335344 0.574847 C 6.302946 15.687362 13.413512 0.571275 C 3.125317 7.054902 17.041952 -0.012035 C 3.420939 6.560505 15.770262 -0.123795 C 4.467172 5.661974 15.579291 -0.039840 C 5.266445 5.294767 16.683883 -0.116201 C 4.959874 5.791215 17.936042 0.008356 C 3.913641 6.667180 18.124842 -0.100140 C 1.972028 7.963690 17.250284 0.577608 C 4.805372 5.142960 14.216456 0.574847 C 5.862554 5.430162 19.138288 0.571275 C 3.125317 13.459498 4.659248 -0.012035 C 3.420939 13.953895 5.930938 -0.123795 C 4.467172 14.852426 6.121909 -0.039840 C 5.266445 15.219633 5.017317 -0.116201 C 4.959874 14.723185 3.765158 0.008356 C 3.913641 13.847220 3.576358 -0.100140 C 1.972028 12.550710 4.450916 0.577608 C 4.805372 15.371440 7.484744 0.574847 C 5.862554 15.084238 2.562912 0.571275 O 5.703186 19.064032 10.735584 -0.833212 O 5.390533 19.384057 8.077187 -0.720846 O 5.470825 1.626792 8.255136 -0.654721 O 3.457435 0.162064 9.589760 -0.727157 O 3.602205 17.494680 12.002934 -0.820589 O 1.517038 1.813473 8.118419 -0.864627 O 3.433104 0.395928 6.864090 -0.774197 O 1.734800 19.076341 7.660524 -1.004629 O 3.428238 17.777779 8.793326 -0.883356 O 1.680056 16.530504 10.364493 -0.717236 O 11.930706 18.067032 9.105824 -0.802128 O 1.647209 1.247276 10.978637 -0.722566 O 11.639950 0.217453 9.442192 -0.865030 O 11.850414 2.892530 9.861025 -0.668307 O 10.684959 2.164269 7.541167 -0.559807 O 10.581552 1.513963 5.425300 -0.691093 O 8.049911 4.691643 2.376281 -0.648496 O 6.423384 5.943022 3.213948 -0.635340 O 6.296863 4.002359 9.253392 -0.666015 O 5.648442 5.895839 8.170502 -0.609431 O 5.703186 1.450368 10.965616 -0.833212 O 5.390533 1.130343 13.624013 -0.720846 O 5.470825 18.887608 13.446064 -0.654721 O 3.457435 20.352336 12.111440 -0.727157 O 3.602205 3.019720 9.698266 -0.820589 O 1.517038 18.700927 13.582781 -0.864627 O 3.433104 20.118472 14.837110 -0.774197 O 1.734800 1.438059 14.040676 -1.004629 O 3.428238 2.736621 12.907874 -0.883356 O 1.680056 3.983896 11.336707 -0.717236 O 11.930706 2.447368 12.595376 -0.802128 O 1.647209 19.267124 10.722563 -0.722566 O 11.639950 20.296947 12.259008 -0.865030 O 11.850414 17.621870 11.840175 -0.668307 O 10.684959 18.350131 14.160033 -0.559807 O 10.581552 19.000437 16.275900 -0.691093 O 8.049911 15.822757 19.324919 -0.648496 O 6.423384 14.571378 18.487252 -0.635340 O 6.296863 16.512041 12.447808 -0.666015 O 5.648442 14.618561 13.530698 -0.609431 O 6.462314 11.707568 21.586184 -0.833211 O 6.774967 11.387543 18.927787 -0.720846 O 6.694675 8.630408 19.105736 -0.654721 O 8.708065 10.095136 20.440360 -0.727157 O 8.563295 13.276920 1.152334 -0.820589 O 10.648462 8.443727 18.969019 -0.864628 O 8.732396 9.861272 17.714690 -0.774197 O 10.430700 11.695259 18.511124 -1.004629 O 8.737262 12.993821 19.643926 -0.883355 O 10.485444 14.241096 21.215093 -0.717236 O 0.234794 12.704568 19.956424 -0.802128 O 10.518291 9.009924 0.128037 -0.722566 O 0.525550 10.039747 20.292792 -0.865030 O 0.315086 7.364670 20.711625 -0.668307 O 1.480541 8.092931 18.391767 -0.559806 O 1.583948 8.743237 16.275900 -0.691093 O 4.115589 5.565557 13.226881 -0.648496 O 5.742116 4.314178 14.064548 -0.635340 O 5.868637 6.254841 20.103992 -0.666015 O 6.517058 4.361361 19.021102 -0.609431 O 6.462314 8.806832 0.115016 -0.833211 O 6.774967 9.126857 2.773413 -0.720846 O 6.694675 11.883992 2.595464 -0.654721 O 8.708065 10.419264 1.260840 -0.727157 O 8.563295 7.237480 20.548866 -0.820589 O 10.648462 12.070673 2.732181 -0.864628 O 8.732396 10.653128 3.986510 -0.774197 O 10.430700 8.819141 3.190076 -1.004629 O 8.737262 7.520579 2.057274 -0.883355 O 10.485444 6.273304 0.486107 -0.717237 O 0.234794 7.809832 1.744776 -0.802128 O 10.518291 11.504476 21.573163 -0.722567 O 0.525550 10.474653 1.408408 -0.865030 O 0.315086 13.149730 0.989575 -0.668307 O 1.480541 12.421469 3.309433 -0.559807 O 1.583948 11.771163 5.425300 -0.691093 O 4.115589 14.948843 8.474319 -0.648496 O 5.742116 16.200222 7.636652 -0.635340 O 5.868637 14.259559 1.597208 -0.666015 O 6.517058 16.153039 2.680098 -0.609431 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 La 5.180921 16.613177 10.150085 2.071863 179.452361 0.46327593E+04 0.17881418E+06 23.006744 19.956287 1.338975 2.065431 0.997232 97.451167 262.545847 0.492258 0.322367 -1.248557 -0.069893 0.101342 0.028875 0.126448 0.027701 -0.111331 -0.068510 0.042482 -0.666629 -0.263965 0.076471 0.187494 27.768649 20.809729 -5.309984 5.092949 25.108821 7.806081 37.387397 0.044311 2 La -0.030292 0.123292 7.020121 2.032366 166.657316 0.45426988E+04 0.17517404E+06 22.056489 19.879862 1.197618 2.024257 0.996921 98.925559 269.872262 0.486862 0.326245 -1.239895 0.085347 0.028645 0.143193 0.169141 0.185469 -0.063542 0.001835 0.119687 0.035551 -0.207897 0.005405 0.202491 25.211625 30.571039 -9.376878 9.997308 21.871946 -4.627260 23.191889 0.095913 3 La 5.180921 3.901223 11.551115 2.071863 179.452381 0.46327597E+04 0.17881420E+06 23.006747 19.956289 1.338974 2.065431 0.997232 97.451160 262.545837 0.492258 0.322367 -1.248557 -0.069893 -0.101342 -0.028875 0.126448 -0.027702 0.111331 -0.068510 0.042482 -0.666629 -0.263965 0.076471 0.187494 27.768655 20.809732 5.309983 -5.092951 25.108825 7.806085 37.387408 0.044316 4 La -0.030292 20.391108 14.681079 2.032366 166.657271 0.45426970E+04 0.17517396E+06 22.056484 19.879857 1.197619 2.024257 0.996921 98.925546 269.872206 0.486862 0.326245 -1.239895 0.085348 -0.028645 -0.143192 0.169141 -0.185469 0.063543 0.001835 0.119687 0.035553 -0.207897 0.005406 0.202491 25.211621 30.571035 9.376879 -9.997307 21.871944 -4.627261 23.191884 0.095912 5 La 6.984579 14.158423 21.000685 2.071863 179.452327 0.46327580E+04 0.17881412E+06 23.006741 19.956284 1.338976 2.065432 0.997232 97.451154 262.545800 0.492258 0.322367 -1.248557 0.069894 -0.101343 0.028874 0.126448 0.027702 0.111331 0.068510 0.042482 -0.666628 -0.263964 0.076470 0.187494 27.768647 20.809726 -5.309981 -5.092951 25.108820 -7.806082 37.387394 0.044309 6 La 0.030292 10.133908 17.870721 2.032366 166.657296 0.45426979E+04 0.17517400E+06 22.056487 19.879859 1.197619 2.024258 0.996921 98.925550 269.872225 0.486862 0.326245 -1.239895 -0.085348 -0.028645 0.143192 0.169141 0.185469 0.063543 -0.001835 0.119688 0.035554 -0.207897 0.005406 0.202491 25.211624 30.571039 -9.376881 -9.997309 21.871946 4.627263 23.191887 0.095915 7 La 6.984579 6.355977 0.700515 2.071863 179.452341 0.46327587E+04 0.17881415E+06 23.006742 19.956286 1.338975 2.065431 0.997232 97.451162 262.545828 0.492258 0.322367 -1.248557 0.069893 0.101343 -0.028875 0.126448 -0.027702 -0.111331 0.068510 0.042482 -0.666629 -0.263965 0.076471 0.187494 27.768647 20.809727 5.309982 5.092950 25.108822 -7.806081 37.387392 0.044315 8 La 0.030292 10.380492 3.830479 2.032366 166.657359 0.45427001E+04 0.17517411E+06 22.056493 19.879865 1.197618 2.024257 0.996921 98.925565 269.872291 0.486862 0.326245 -1.239895 -0.085348 0.028645 -0.143192 0.169141 -0.185469 -0.063543 -0.001835 0.119688 0.035553 -0.207897 0.005406 0.202491 25.211631 30.571047 9.376883 9.997312 21.871951 4.627264 23.191895 0.095917 9 Mo 6.004647 0.101546 9.564587 1.219770 213.573250 0.67868295E+04 0.29620217E+06 27.460041 25.740439 0.361299 1.719265 0.999765 99.863481 312.883605 0.383344 0.366097 -1.176778 -0.398485 0.059002 -0.179217 0.440897 0.113943 -0.267678 0.042860 -0.994350 0.158018 -0.641988 0.157825 0.484163 28.914571 26.976803 1.796580 0.898537 28.278272 -1.687630 31.488639 1.776936 10 Mo 3.452812 2.073596 8.000147 1.315097 198.227135 0.60816039E+04 0.25787973E+06 25.962374 24.167631 0.458608 1.767098 0.999666 95.011680 292.078375 0.401075 0.360148 -1.183269 0.164571 -0.309457 0.117420 0.369641 0.369078 -0.004917 0.213846 0.389156 0.182188 -0.509408 0.087442 0.421966 27.320879 34.764585 0.128612 -3.484865 24.406509 2.451199 22.791544 1.606790 11 Mo 3.699042 19.188965 7.423329 1.596993 167.295686 0.48121810E+04 0.19279486E+06 23.354905 21.690213 0.467482 1.795234 0.999843 87.950022 264.339490 0.417000 0.366621 -1.175915 -0.021409 0.163576 0.302206 0.344302 -0.022879 0.001287 -0.400872 0.212667 -1.175720 -0.618872 0.287720 0.331153 24.233421 26.551106 0.831140 -0.098237 27.281672 0.389136 18.867486 1.663603 12 Mo 1.483461 17.454677 8.800705 1.569384 174.601934 0.50561650E+04 0.20532913E+06 24.156960 22.339649 0.415175 1.773509 0.999860 89.639637 272.280792 0.407487 0.370137 -1.171746 0.062775 0.241090 0.267184 0.365311 -0.110238 -0.121831 -0.460846 0.368746 -0.765777 -0.655239 0.312401 0.342838 25.199666 29.206331 -2.607299 -4.149447 22.706762 0.347433 23.685905 1.699650 13 Mo 11.341044 1.284407 11.046345 1.268673 206.057248 0.64426240E+04 0.27794970E+06 26.838258 25.031289 0.319936 1.713113 0.999759 98.723073 308.996852 0.389285 0.364699 -1.176188 0.389923 0.191325 -0.029746 0.435351 -0.308484 0.079089 -0.053123 -0.486486 1.284971 -0.609247 0.154238 0.455010 28.133943 27.817216 1.593147 2.144793 29.771001 -1.051998 26.813611 1.673867 14 Mo 1.684070 3.257482 9.453694 1.276398 206.761031 0.64366260E+04 0.27712668E+06 26.812983 25.013003 0.427797 1.751170 0.999695 97.049861 301.670971 0.390285 0.364506 -1.178465 -0.153395 -0.193030 0.307747 0.394333 -0.013880 0.304535 0.338979 0.214367 -0.600195 -0.544523 0.108037 0.436486 27.870114 34.789527 -0.520384 -1.751538 21.722667 2.409985 27.098149 1.666101 15 Mo 6.004647 20.412854 12.136613 1.219774 213.572864 0.67868137E+04 0.29620133E+06 27.460027 25.740425 0.361295 1.719264 0.999765 99.863309 312.883061 0.383344 0.366098 -1.176778 -0.398482 -0.059002 0.179217 0.440895 -0.113944 0.267678 0.042860 -0.994345 0.158012 -0.641985 0.157824 0.484161 28.914556 26.976785 -1.796579 -0.898537 28.278259 -1.687629 31.488624 1.776928 16 Mo 3.452812 18.440804 13.701053 1.315096 198.227185 0.60816060E+04 0.25787984E+06 25.962378 24.167634 0.458608 1.767098 0.999666 95.011701 292.078453 0.401075 0.360148 -1.183269 0.164571 0.309457 -0.117420 0.369642 -0.369078 0.004917 0.213846 0.389158 0.182192 -0.509409 0.087443 0.421966 27.320883 34.764589 -0.128613 3.484865 24.406513 2.451199 22.791546 1.606792 17 Mo 3.699042 1.325435 14.277871 1.596992 167.295703 0.48121817E+04 0.19279490E+06 23.354908 21.690216 0.467481 1.795234 0.999843 87.950027 264.339516 0.417000 0.366621 -1.175915 -0.021409 -0.163576 -0.302206 0.344302 0.022879 -0.001287 -0.400872 0.212667 -1.175720 -0.618872 0.287720 0.331153 24.233424 26.551107 -0.831139 0.098238 27.281677 0.389135 18.867487 1.663603 18 Mo 1.483461 3.059723 12.900495 1.569384 174.601903 0.50561637E+04 0.20532907E+06 24.156961 22.339649 0.415174 1.773508 0.999860 89.639621 272.280763 0.407487 0.370137 -1.171746 0.062775 -0.241089 -0.267184 0.365311 0.110238 0.121831 -0.460846 0.368746 -0.765777 -0.655239 0.312401 0.342838 25.199667 29.206333 2.607301 4.149447 22.706762 0.347431 23.685907 1.699649 19 Mo 11.341044 19.229993 10.654855 1.268672 206.057347 0.64426282E+04 0.27794993E+06 26.838266 25.031297 0.319936 1.713113 0.999759 98.723110 308.996998 0.389285 0.364699 -1.176188 0.389924 -0.191325 0.029746 0.435351 0.308484 -0.079089 -0.053123 -0.486488 1.284973 -0.609248 0.154238 0.455010 28.133951 27.817227 -1.593146 -2.144794 29.771009 -1.051999 26.813619 1.673869 20 Mo 1.684070 17.256918 12.247506 1.276399 206.760986 0.64366242E+04 0.27712658E+06 26.812977 25.012998 0.427797 1.751170 0.999695 97.049851 301.670911 0.390285 0.364506 -1.178465 -0.153395 0.193030 -0.307747 0.394334 0.013880 -0.304535 0.338980 0.214366 -0.600196 -0.544524 0.108038 0.436486 27.870108 34.789522 0.520383 1.751538 21.722662 2.409984 27.098139 1.666100 21 Mo 6.160853 10.155654 20.415187 1.219771 213.573368 0.67868333E+04 0.29620238E+06 27.460048 25.740443 0.361300 1.719265 0.999765 99.863550 312.883852 0.383344 0.366097 -1.176778 0.398487 -0.059001 -0.179217 0.440899 0.113942 0.267678 -0.042860 -0.994359 0.158025 -0.641992 0.157826 0.484166 28.914579 26.976807 1.796583 -0.898538 28.278279 1.687629 31.488652 1.776934 22 Mo 8.712688 8.183604 18.850747 1.315097 198.226887 0.60815945E+04 0.25787924E+06 25.962360 24.167619 0.458607 1.767098 0.999666 95.011574 292.077998 0.401075 0.360148 -1.183269 -0.164571 0.309455 0.117418 0.369639 0.369078 0.004917 -0.213841 0.389151 0.182191 -0.509405 0.087441 0.421964 27.320863 34.764562 0.128612 3.484860 24.406496 -2.451198 22.791531 1.606791 23 Mo 8.466458 11.582635 18.273929 1.596992 167.295790 0.48121849E+04 0.19279506E+06 23.354916 21.690222 0.467481 1.795234 0.999843 87.950065 264.339668 0.417000 0.366621 -1.175915 0.021409 -0.163576 0.302207 0.344303 -0.022880 -0.001287 0.400873 0.212667 -1.175723 -0.618873 0.287719 0.331153 24.233432 26.551121 0.831142 0.098237 27.281682 -0.389137 18.867494 1.663604 24 Mo 10.682039 13.316923 19.651305 1.569384 174.601966 0.50561661E+04 0.20532920E+06 24.156970 22.339657 0.415173 1.773508 0.999860 89.639637 272.280861 0.407487 0.370137 -1.171746 -0.062775 -0.241090 0.267184 0.365311 -0.110238 0.121832 0.460846 0.368746 -0.765777 -0.655240 0.312401 0.342838 25.199677 29.206347 -2.607301 4.149450 22.706771 -0.347433 23.685913 1.699648 25 Mo 0.824456 8.972793 0.195745 1.268672 206.057358 0.64426287E+04 0.27794996E+06 26.838270 25.031301 0.319936 1.713113 0.999759 98.723113 308.997035 0.389285 0.364699 -1.176188 -0.389924 -0.191324 -0.029746 0.435351 -0.308483 -0.079090 0.053123 -0.486490 1.284975 -0.609248 0.154238 0.455011 28.133956 27.817232 1.593147 -2.144797 29.771013 1.051995 26.813622 1.673868 26 Mo 10.481430 6.999718 20.304294 1.276400 206.760601 0.64366083E+04 0.27712572E+06 26.812947 25.012969 0.427797 1.751171 0.999695 97.049708 301.670337 0.390285 0.364506 -1.178465 0.153395 0.193027 0.307745 0.394331 -0.013880 -0.304535 -0.338975 0.214361 -0.600194 -0.544519 0.108037 0.436483 27.870076 34.789479 -0.520383 1.751536 21.722636 -2.409983 27.098112 1.666100 27 Mo 6.160853 10.358746 1.286013 1.219770 213.573545 0.67868406E+04 0.29620277E+06 27.460056 25.740450 0.361301 1.719265 0.999765 99.863629 312.884107 0.383344 0.366097 -1.176779 0.398488 0.059001 0.179217 0.440900 -0.113942 -0.267678 -0.042860 -0.994362 0.158028 -0.641994 0.157827 0.484167 28.914587 26.976816 -1.796582 0.898537 28.278286 1.687629 31.488660 1.776937 28 Mo 8.712688 12.330796 2.850453 1.315097 198.226858 0.60815933E+04 0.25787917E+06 25.962354 24.167613 0.458608 1.767098 0.999666 95.011571 292.077953 0.401075 0.360148 -1.183269 -0.164571 -0.309455 -0.117418 0.369639 -0.369078 -0.004917 -0.213842 0.389152 0.182191 -0.509406 0.087442 0.421964 27.320857 34.764557 -0.128612 -3.484859 24.406488 -2.451196 22.791525 1.606791 29 Mo 8.466458 8.931765 3.427271 1.596992 167.295728 0.48121827E+04 0.19279495E+06 23.354910 21.690218 0.467482 1.795234 0.999843 87.950037 264.339555 0.417000 0.366621 -1.175915 0.021409 0.163576 -0.302207 0.344303 0.022880 0.001287 0.400873 0.212667 -1.175721 -0.618873 0.287720 0.331153 24.233426 26.551115 -0.831142 -0.098236 27.281672 -0.389137 18.867491 1.663603 30 Mo 10.682039 7.197477 2.049895 1.569384 174.601943 0.50561650E+04 0.20532914E+06 24.156965 22.339653 0.415174 1.773508 0.999860 89.639635 272.280828 0.407487 0.370137 -1.171746 -0.062775 0.241090 -0.267184 0.365311 0.110238 -0.121831 0.460846 0.368746 -0.765775 -0.655239 0.312401 0.342838 25.199672 29.206341 2.607301 -4.149449 22.706766 -0.347432 23.685909 1.699649 31 Mo 0.824456 11.541607 21.505455 1.268673 206.057245 0.64426239E+04 0.27794970E+06 26.838262 25.031293 0.319936 1.713113 0.999759 98.723067 308.996863 0.389285 0.364699 -1.176188 -0.389923 0.191324 0.029746 0.435351 0.308483 0.079088 0.053123 -0.486488 1.284973 -0.609247 0.154237 0.455010 28.133947 27.817221 -1.593147 2.144796 29.771004 1.051994 26.813615 1.673869 32 Mo 10.481430 13.514682 1.396906 1.276399 206.760695 0.64366125E+04 0.27712595E+06 26.812954 25.012977 0.427797 1.751170 0.999695 97.049741 301.670467 0.390285 0.364506 -1.178465 0.153395 -0.193028 -0.307746 0.394331 0.013880 0.304535 -0.338976 0.214362 -0.600194 -0.544520 0.108037 0.436483 27.870083 34.789490 0.520383 -1.751535 21.722643 -2.409982 27.098118 1.666101 33 P 2.560838 0.000000 10.850600 1.599484 38.186389 0.69087132E+03 0.18328114E+05 10.768700 9.678134 0.256723 1.914387 0.998686 43.846806 136.114873 0.454117 0.508414 -1.007332 0.004253 -0.000000 0.000000 0.004253 0.000000 -0.000000 0.006256 -0.000738 -0.014951 -0.008445 0.002123 0.006322 11.843633 13.039348 0.000000 -0.000000 11.286291 -0.496710 11.205261 0.064180 34 P 9.604662 10.257200 0.000000 1.599484 38.186385 0.69087122E+03 0.18328111E+05 10.768700 9.678134 0.256722 1.914387 0.998686 43.846805 136.114876 0.454117 0.508414 -1.007332 -0.004253 -0.000000 -0.000000 0.004253 -0.000000 0.000000 -0.006256 -0.000738 -0.014952 -0.008445 0.002123 0.006322 11.843633 13.039349 -0.000000 -0.000000 11.286291 0.496709 11.205260 0.064180 35 H 9.254296 3.423853 4.190502 0.126291 1.311791 0.10357416E+02 0.10918097E+03 2.048113 1.939077 -1.259816 2.297169 0.994629 3.711626 11.001844 0.426816 1.361350 -0.693463 0.017435 -0.019499 -0.034328 0.043158 -0.011498 -0.004982 0.007235 0.008385 0.032471 -0.018012 0.000550 0.017462 2.075790 1.957305 -0.250733 -0.316065 1.797938 -0.028988 2.472127 0.001185 36 H 6.173991 5.532734 5.718266 0.131243 1.268595 0.99359016E+01 0.10388408E+03 2.018981 1.912177 -1.215826 2.319032 0.995482 3.691380 10.975891 0.424506 1.380004 -0.689586 -0.034558 0.025849 -0.004895 0.043432 -0.016194 0.004302 -0.001935 0.006031 -0.011147 -0.014767 -0.004465 0.019232 2.058327 2.182485 -0.490846 0.055230 2.012744 -0.257807 1.979752 0.000906 37 H 8.434341 3.259738 8.124929 0.120886 1.181594 0.88947035E+01 0.90827498E+02 1.938716 1.814568 -1.293732 2.274620 0.993980 3.803099 11.324524 0.432090 1.388182 -0.685778 0.006474 -0.010165 0.036153 0.038109 -0.001918 0.004822 0.001598 0.004024 0.021259 -0.007219 -0.002057 0.009276 2.020397 1.862551 -0.192533 0.116913 1.719153 -0.420347 2.479487 0.001628 38 H 9.254296 17.090547 17.510698 0.126291 1.311791 0.10357421E+02 0.10918104E+03 2.048114 1.939078 -1.259816 2.297169 0.994629 3.711627 11.001852 0.426816 1.361351 -0.693463 0.017435 0.019499 0.034328 0.043158 0.011498 0.004982 0.007235 0.008385 0.032472 -0.018012 0.000550 0.017462 2.075792 1.957307 0.250733 0.316065 1.797940 -0.028988 2.472129 0.001185 39 H 6.173991 14.981666 15.982934 0.131243 1.268596 0.99359053E+01 0.10388413E+03 2.018982 1.912178 -1.215826 2.319032 0.995482 3.691381 10.975896 0.424506 1.380004 -0.689586 -0.034557 -0.025849 0.004895 0.043432 0.016194 -0.004302 -0.001935 0.006031 -0.011147 -0.014767 -0.004465 0.019232 2.058328 2.182485 0.490847 -0.055230 2.012745 -0.257807 1.979753 0.000906 40 H 8.434341 17.254662 13.576271 0.120886 1.181594 0.88946981E+01 0.90827430E+02 1.938715 1.814568 -1.293732 2.274621 0.993980 3.803098 11.324520 0.432090 1.388182 -0.685778 0.006474 0.010165 -0.036153 0.038109 0.001918 -0.004822 0.001598 0.004024 0.021259 -0.007219 -0.002057 0.009276 2.020396 1.862550 0.192533 -0.116913 1.719153 -0.420347 2.479486 0.001628 41 H 2.911204 6.833347 15.041102 0.126291 1.311792 0.10357427E+02 0.10918112E+03 2.048115 1.939078 -1.259817 2.297169 0.994629 3.711628 11.001856 0.426816 1.361351 -0.693463 -0.017435 0.019499 -0.034328 0.043158 -0.011498 0.004982 -0.007235 0.008385 0.032472 -0.018012 0.000550 0.017462 2.075792 1.957307 -0.250733 0.316066 1.797940 0.028988 2.472129 0.001185 42 H 5.991509 4.724466 16.568866 0.131243 1.268595 0.99359015E+01 0.10388408E+03 2.018981 1.912177 -1.215826 2.319032 0.995482 3.691380 10.975891 0.424506 1.380004 -0.689586 0.034557 -0.025849 -0.004895 0.043432 -0.016194 -0.004302 0.001935 0.006031 -0.011147 -0.014767 -0.004465 0.019232 2.058327 2.182485 -0.490846 -0.055230 2.012744 0.257807 1.979752 0.000906 43 H 3.731159 6.997462 18.975529 0.120886 1.181594 0.88947023E+01 0.90827488E+02 1.938716 1.814568 -1.293733 2.274620 0.993980 3.803099 11.324526 0.432089 1.388182 -0.685778 -0.006474 0.010165 0.036153 0.038109 -0.001918 -0.004822 -0.001598 0.004024 0.021259 -0.007219 -0.002057 0.009276 2.020397 1.862551 -0.192533 -0.116913 1.719153 0.420347 2.479487 0.001627 44 H 2.911204 13.681053 6.660098 0.126291 1.311791 0.10357417E+02 0.10918099E+03 2.048113 1.939077 -1.259816 2.297169 0.994629 3.711626 11.001846 0.426816 1.361351 -0.693463 -0.017435 -0.019499 0.034328 0.043158 0.011498 -0.004982 -0.007235 0.008385 0.032471 -0.018012 0.000550 0.017462 2.075791 1.957306 0.250733 -0.316065 1.797939 0.028988 2.472127 0.001185 45 H 5.991509 15.789934 5.132334 0.131243 1.268595 0.99359006E+01 0.10388406E+03 2.018980 1.912176 -1.215826 2.319032 0.995482 3.691380 10.975888 0.424507 1.380003 -0.689586 0.034557 0.025849 0.004895 0.043432 0.016194 0.004302 0.001935 0.006031 -0.011147 -0.014767 -0.004465 0.019232 2.058326 2.182484 0.490846 0.055230 2.012743 0.257807 1.979751 0.000906 46 H 3.731159 13.516938 2.725671 0.120886 1.181594 0.88947029E+01 0.90827493E+02 1.938716 1.814568 -1.293732 2.274620 0.993980 3.803099 11.324525 0.432090 1.388182 -0.685778 -0.006474 -0.010165 -0.036153 0.038109 0.001918 0.004822 -0.001598 0.004024 0.021259 -0.007219 -0.002057 0.009276 2.020397 1.862551 0.192533 0.116913 1.719153 0.420347 2.479487 0.001627 47 C 9.040183 3.202298 6.191352 -0.012035 41.726861 0.42514068E+03 0.98817865E+04 10.521232 6.862951 0.084894 2.041893 0.999245 26.815648 75.212335 0.634283 0.415452 -1.071022 -0.039202 0.013809 -0.006459 0.042062 -0.002238 0.006798 0.021592 -0.001206 0.048077 -0.022436 -0.007027 0.029463 14.657036 16.134518 -8.130019 2.966376 12.567463 -5.389208 15.269125 0.000048 48 C 8.744561 3.696695 4.919662 -0.123795 39.318287 0.46608462E+03 0.11279255E+05 10.435497 7.422623 -0.230562 1.894145 0.999141 31.002230 93.895757 0.570965 0.443283 -1.035687 -0.033479 -0.023796 0.010647 0.042432 0.004784 -0.001052 0.042627 -0.000642 0.041406 -0.040797 -0.006726 0.047523 13.683067 11.148607 -5.666959 3.387286 12.455957 -7.093875 17.444637 0.003429 49 C 7.698328 4.595226 4.728691 -0.039840 46.603173 0.48297850E+03 0.11679649E+05 11.586448 7.486722 -0.135483 1.958069 0.998784 28.686205 84.162285 0.581992 0.435198 -1.050525 -0.004884 -0.036900 0.034265 0.050591 -0.027821 -0.003866 0.013761 0.011227 0.036165 -0.035885 0.005571 0.030313 16.837868 10.801712 -4.177149 1.148794 13.448447 -9.784078 26.263444 0.004608 50 C 6.899055 4.962433 5.833283 -0.116201 38.330733 0.47130951E+03 0.11450414E+05 10.315303 7.503615 -0.294049 1.876037 0.999054 31.067141 94.624000 0.562762 0.447988 -1.031795 0.001912 -0.014657 -0.000696 0.014798 -0.007925 0.024247 0.021434 -0.018743 -0.081545 -0.047630 0.016700 0.030931 12.999951 9.327155 -1.748968 -2.585312 8.960632 -5.180583 20.712067 0.004803 51 C 7.205626 4.465985 7.085442 0.008355 39.354187 0.43600727E+03 0.10234003E+05 10.230117 7.031959 -0.036247 2.002524 0.999121 27.172728 77.461650 0.613570 0.425295 -1.061078 0.019647 -0.010923 -0.029701 0.037248 0.010843 0.014347 -0.004552 -0.053620 -0.049553 -0.033703 -0.003535 0.037238 13.349690 12.404892 -3.006875 -4.226864 8.938069 -3.439260 18.706110 0.000695 52 C 8.251859 3.590020 7.274242 -0.100140 34.331091 0.43946319E+03 0.10451163E+05 9.461481 7.173530 -0.157440 1.929115 0.999269 29.822580 88.742394 0.586529 0.439111 -1.040982 -0.010009 -0.002533 -0.009419 0.013975 0.051043 0.021999 0.015216 -0.005527 -0.004816 -0.051024 -0.011608 0.062631 11.097980 13.277583 -4.509898 -1.781073 8.401096 -1.678584 11.615260 0.000320 53 C 10.193472 2.293510 6.399684 0.577608 27.402957 0.27102211E+03 0.57315223E+04 8.477075 5.862216 0.030323 2.052144 0.999624 23.034963 65.372210 0.609103 0.475500 -1.016943 0.038368 -0.014690 -0.013035 0.043103 0.107150 -0.031329 -0.009224 0.004397 0.040182 -0.115746 0.006501 0.109246 11.117449 13.190366 -6.410389 4.219336 9.769133 -2.266800 10.392847 0.001902 54 C 7.360127 5.114240 3.365856 0.574847 27.305706 0.28837608E+03 0.62281454E+04 8.629184 6.126345 -0.348721 1.919489 0.999258 24.141541 70.495761 0.581074 0.488062 -1.004777 -0.023067 -0.002918 -0.041890 0.047910 0.057641 -0.024143 0.033389 -0.019141 -0.270644 -0.107643 0.003568 0.104075 11.701572 7.114670 -2.217645 0.929148 9.892796 -6.552560 18.097251 0.004560 55 C 6.302946 4.827038 8.287688 0.571275 26.588367 0.28604400E+03 0.61767221E+04 8.402494 6.129857 -0.385721 1.911922 0.998520 24.212960 71.128845 0.575813 0.492605 -1.000591 -0.025388 -0.015981 0.049689 0.058043 0.070628 0.067287 0.016658 0.019528 -0.147976 -0.091770 -0.027579 0.119350 10.225874 8.285435 -0.658228 -4.384537 9.662724 -2.850488 12.729463 0.002557 56 C 9.040183 17.312102 15.509848 -0.012035 41.726872 0.42514076E+03 0.98817891E+04 10.521234 6.862952 0.084894 2.041893 0.999245 26.815651 75.212351 0.634283 0.415452 -1.071022 -0.039202 -0.013809 0.006459 0.042062 0.002238 -0.006798 0.021592 -0.001206 0.048077 -0.022436 -0.007027 0.029463 14.657040 16.134524 8.130022 -2.966378 12.567467 -5.389210 15.269129 0.000048 57 C 8.744561 16.817705 16.781538 -0.123795 39.318299 0.46608475E+03 0.11279259E+05 10.435500 7.422625 -0.230563 1.894145 0.999141 31.002235 93.895789 0.570964 0.443283 -1.035687 -0.033479 0.023796 -0.010647 0.042432 -0.004784 0.001052 0.042627 -0.000642 0.041406 -0.040797 -0.006726 0.047523 13.683072 11.148612 5.666962 -3.387288 12.455963 -7.093879 17.444643 0.003429 58 C 7.698328 15.919174 16.972509 -0.039840 46.603174 0.48297849E+03 0.11679649E+05 11.586449 7.486723 -0.135483 1.958069 0.998784 28.686205 84.162289 0.581992 0.435198 -1.050525 -0.004884 0.036900 -0.034265 0.050591 0.027821 0.003866 0.013761 0.011227 0.036165 -0.035885 0.005571 0.030313 16.837870 10.801714 4.177151 -1.148795 13.448450 -9.784080 26.263446 0.004608 59 C 6.899055 15.551967 15.867917 -0.116201 38.330732 0.47130949E+03 0.11450413E+05 10.315302 7.503615 -0.294049 1.876037 0.999054 31.067141 94.624000 0.562762 0.447988 -1.031795 0.001912 0.014657 0.000696 0.014798 0.007925 -0.024247 0.021434 -0.018743 -0.081545 -0.047630 0.016699 0.030931 12.999950 9.327155 1.748968 2.585311 8.960632 -5.180582 20.712064 0.004803 60 C 7.205626 16.048415 14.615758 0.008355 39.354187 0.43600727E+03 0.10234003E+05 10.230117 7.031959 -0.036247 2.002524 0.999121 27.172728 77.461650 0.613570 0.425295 -1.061078 0.019647 0.010923 0.029701 0.037248 -0.010843 -0.014347 -0.004552 -0.053620 -0.049553 -0.033703 -0.003535 0.037238 13.349690 12.404892 3.006875 4.226864 8.938069 -3.439260 18.706110 0.000695 61 C 8.251859 16.924380 14.426958 -0.100140 34.331089 0.43946316E+03 0.10451162E+05 9.461481 7.173530 -0.157440 1.929115 0.999269 29.822578 88.742388 0.586529 0.439111 -1.040982 -0.010009 0.002533 0.009419 0.013975 -0.051043 -0.021999 0.015216 -0.005527 -0.004816 -0.051024 -0.011608 0.062631 11.097980 13.277584 4.509898 1.781073 8.401096 -1.678583 11.615260 0.000321 62 C 10.193472 18.220890 15.301516 0.577608 27.402960 0.27102213E+03 0.57315230E+04 8.477077 5.862217 0.030323 2.052144 0.999624 23.034966 65.372230 0.609103 0.475500 -1.016943 0.038368 0.014690 0.013035 0.043103 -0.107150 0.031329 -0.009224 0.004397 0.040182 -0.115746 0.006501 0.109246 11.117452 13.190370 6.410391 -4.219338 9.769136 -2.266802 10.392850 0.001902 63 C 7.360127 15.400160 18.335344 0.574847 27.305705 0.28837606E+03 0.62281451E+04 8.629185 6.126345 -0.348721 1.919489 0.999258 24.141542 70.495771 0.581074 0.488062 -1.004777 -0.023067 0.002918 0.041890 0.047910 -0.057641 0.024143 0.033389 -0.019141 -0.270643 -0.107643 0.003568 0.104075 11.701573 7.114671 2.217645 -0.929149 9.892797 -6.552561 18.097252 0.004560 64 C 6.302946 15.687362 13.413512 0.571275 26.588368 0.28604402E+03 0.61767225E+04 8.402494 6.129857 -0.385721 1.911922 0.998520 24.212960 71.128842 0.575813 0.492605 -1.000591 -0.025388 0.015981 -0.049689 0.058043 -0.070628 -0.067287 0.016658 0.019528 -0.147976 -0.091770 -0.027579 0.119350 10.225874 8.285435 0.658228 4.384537 9.662724 -2.850488 12.729463 0.002557 65 C 3.125317 7.054902 17.041952 -0.012035 41.726862 0.42514067E+03 0.98817863E+04 10.521232 6.862951 0.084894 2.041893 0.999245 26.815648 75.212335 0.634283 0.415452 -1.071022 0.039202 -0.013809 -0.006459 0.042062 -0.002237 -0.006798 -0.021592 -0.001206 0.048077 -0.022436 -0.007027 0.029463 14.657036 16.134517 -8.130018 -2.966375 12.567463 5.389209 15.269127 0.000049 66 C 3.420939 6.560505 15.770262 -0.123795 39.318296 0.46608473E+03 0.11279258E+05 10.435500 7.422624 -0.230563 1.894145 0.999141 31.002235 93.895787 0.570964 0.443283 -1.035687 0.033479 0.023796 0.010647 0.042432 0.004784 0.001052 -0.042627 -0.000641 0.041406 -0.040797 -0.006726 0.047523 13.683072 11.148609 -5.666960 -3.387287 12.455962 7.093879 17.444644 0.003429 67 C 4.467172 5.661974 15.579291 -0.039840 46.603175 0.48297840E+03 0.11679647E+05 11.586449 7.486722 -0.135483 1.958069 0.998784 28.686204 84.162284 0.581992 0.435198 -1.050525 0.004884 0.036900 0.034265 0.050591 -0.027821 0.003866 -0.013761 0.011227 0.036165 -0.035885 0.005571 0.030313 16.837870 10.801711 -4.177147 -1.148790 13.448447 9.784080 26.263453 0.004608 68 C 5.266445 5.294767 16.683883 -0.116201 38.330733 0.47130946E+03 0.11450412E+05 10.315302 7.503614 -0.294049 1.876037 0.999054 31.067139 94.623988 0.562762 0.447988 -1.031795 -0.001912 0.014657 -0.000696 0.014798 -0.007925 -0.024247 -0.021434 -0.018743 -0.081545 -0.047630 0.016699 0.030931 12.999951 9.327155 -1.748968 2.585313 8.960631 5.180582 20.712066 0.004803 69 C 4.959874 5.791215 17.936042 0.008356 39.354183 0.43600722E+03 0.10234001E+05 10.230116 7.031958 -0.036247 2.002523 0.999121 27.172726 77.461641 0.613570 0.425295 -1.061078 -0.019647 0.010923 -0.029701 0.037248 0.010843 -0.014347 0.004552 -0.053620 -0.049553 -0.033703 -0.003536 0.037238 13.349689 12.404891 -3.006874 4.226864 8.938068 3.439260 18.706109 0.000695 70 C 3.913641 6.667180 18.124842 -0.100140 34.331094 0.43946325E+03 0.10451165E+05 9.461482 7.173530 -0.157440 1.929115 0.999269 29.822582 88.742401 0.586529 0.439111 -1.040982 0.010009 0.002533 -0.009419 0.013975 0.051043 -0.021999 -0.015216 -0.005526 -0.004816 -0.051024 -0.011608 0.062632 11.097980 13.277583 -4.509897 1.781073 8.401097 1.678584 11.615262 0.000320 71 C 1.972028 7.963690 17.250284 0.577608 27.402957 0.27102210E+03 0.57315222E+04 8.477075 5.862216 0.030323 2.052144 0.999624 23.034964 65.372217 0.609103 0.475500 -1.016943 -0.038368 0.014690 -0.013035 0.043103 0.107150 0.031329 0.009224 0.004397 0.040182 -0.115746 0.006501 0.109246 11.117449 13.190366 -6.410389 -4.219337 9.769134 2.266801 10.392848 0.001902 72 C 4.805372 5.142960 14.216456 0.574847 27.305713 0.28837610E+03 0.62281464E+04 8.629187 6.126346 -0.348721 1.919489 0.999258 24.141544 70.495782 0.581074 0.488062 -1.004777 0.023067 0.002918 -0.041890 0.047910 0.057641 0.024143 -0.033389 -0.019141 -0.270643 -0.107643 0.003568 0.104075 11.701578 7.114670 -2.217643 -0.929146 9.892798 6.552564 18.097265 0.004560 73 C 5.862554 5.430162 19.138288 0.571275 26.588371 0.28604405E+03 0.61767232E+04 8.402494 6.129857 -0.385721 1.911922 0.998520 24.212961 71.128844 0.575813 0.492605 -1.000591 0.025388 0.015981 0.049689 0.058043 0.070628 -0.067287 -0.016658 0.019528 -0.147976 -0.091770 -0.027579 0.119350 10.225874 8.285435 -0.658228 4.384537 9.662724 2.850488 12.729463 0.002557 74 C 3.125317 13.459498 4.659248 -0.012035 41.726862 0.42514067E+03 0.98817865E+04 10.521232 6.862951 0.084894 2.041893 0.999245 26.815648 75.212337 0.634283 0.415452 -1.071022 0.039202 0.013809 0.006459 0.042062 0.002238 0.006798 -0.021592 -0.001206 0.048077 -0.022436 -0.007027 0.029463 14.657036 16.134518 8.130019 2.966376 12.567464 5.389209 15.269127 0.000049 75 C 3.420939 13.953895 5.930938 -0.123795 39.318293 0.46608471E+03 0.11279257E+05 10.435498 7.422624 -0.230563 1.894145 0.999141 31.002233 93.895772 0.570965 0.443283 -1.035687 0.033479 -0.023796 -0.010647 0.042432 -0.004784 -0.001052 -0.042627 -0.000641 0.041406 -0.040797 -0.006726 0.047523 13.683070 11.148608 5.666959 3.387287 12.455960 7.093878 17.444641 0.003429 76 C 4.467172 14.852426 6.121909 -0.039840 46.603169 0.48297839E+03 0.11679646E+05 11.586448 7.486721 -0.135483 1.958069 0.998784 28.686203 84.162276 0.581992 0.435198 -1.050525 0.004884 -0.036900 -0.034265 0.050591 0.027821 -0.003866 -0.013761 0.011227 0.036165 -0.035885 0.005571 0.030313 16.837867 10.801709 4.177146 1.148790 13.448445 9.784078 26.263447 0.004608 77 C 5.266445 15.219633 5.017317 -0.116201 38.330727 0.47130939E+03 0.11450410E+05 10.315300 7.503614 -0.294048 1.876038 0.999054 31.067136 94.623971 0.562762 0.447988 -1.031795 -0.001912 -0.014657 0.000696 0.014798 0.007925 0.024247 -0.021434 -0.018743 -0.081545 -0.047630 0.016700 0.030931 12.999948 9.327153 1.748967 -2.585312 8.960630 5.180581 20.712062 0.004803 78 C 4.959874 14.723185 3.765158 0.008356 39.354178 0.43600716E+03 0.10234000E+05 10.230115 7.031957 -0.036246 2.002524 0.999121 27.172724 77.461631 0.613570 0.425295 -1.061078 -0.019647 -0.010923 0.029701 0.037248 -0.010843 0.014347 0.004552 -0.053620 -0.049553 -0.033703 -0.003535 0.037238 13.349687 12.404889 3.006873 -4.226863 8.938067 3.439259 18.706106 0.000695 79 C 3.913641 13.847220 3.576358 -0.100140 34.331090 0.43946317E+03 0.10451163E+05 9.461481 7.173530 -0.157440 1.929115 0.999269 29.822579 88.742392 0.586529 0.439111 -1.040982 0.010009 -0.002533 0.009419 0.013975 -0.051043 0.021999 -0.015216 -0.005526 -0.004816 -0.051024 -0.011608 0.062632 11.097980 13.277583 4.509897 -1.781074 8.401096 1.678583 11.615261 0.000320 80 C 1.972028 12.550710 4.450916 0.577608 27.402959 0.27102213E+03 0.57315229E+04 8.477076 5.862217 0.030323 2.052144 0.999624 23.034965 65.372221 0.609103 0.475500 -1.016943 -0.038368 -0.014690 0.013035 0.043103 -0.107150 -0.031329 0.009224 0.004397 0.040182 -0.115746 0.006501 0.109246 11.117450 13.190367 6.410389 4.219337 9.769134 2.266801 10.392849 0.001902 81 C 4.805372 15.371440 7.484744 0.574847 27.305709 0.28837606E+03 0.62281450E+04 8.629185 6.126345 -0.348721 1.919489 0.999258 24.141538 70.495753 0.581074 0.488062 -1.004777 0.023067 -0.002918 0.041890 0.047910 -0.057641 -0.024143 -0.033389 -0.019141 -0.270644 -0.107643 0.003568 0.104075 11.701575 7.114669 2.217642 0.929145 9.892796 6.552562 18.097261 0.004560 82 C 5.862554 15.084238 2.562912 0.571275 26.588373 0.28604408E+03 0.61767242E+04 8.402494 6.129857 -0.385721 1.911922 0.998520 24.212962 71.128846 0.575814 0.492605 -1.000591 0.025388 -0.015981 -0.049689 0.058043 -0.070628 0.067287 -0.016658 0.019528 -0.147976 -0.091770 -0.027579 0.119350 10.225874 8.285435 0.658228 -4.384537 9.662725 2.850488 12.729463 0.002557 83 O 5.703186 19.064032 10.735584 -0.833212 54.077826 0.12359646E+04 0.36829381E+05 11.496823 11.062410 -0.531429 1.785466 0.996776 36.586522 109.418111 0.553596 0.371300 -1.121967 -0.121716 -0.079424 0.042288 0.151365 -0.095739 0.008887 -0.038207 0.015070 0.265429 -0.142425 0.033543 0.108882 12.006235 9.198054 0.013789 0.513802 14.618233 -0.357277 12.202418 0.056619 84 O 5.390533 19.384057 8.077187 -0.720846 46.265363 0.97981266E+03 0.27593595E+05 10.497284 9.969199 -0.408760 1.849262 0.996106 33.705839 98.508581 0.571784 0.380372 -1.113439 0.092015 0.001131 0.007126 0.092297 -0.041000 -0.109966 -0.036998 -0.064441 0.003724 -0.144397 0.048879 0.095518 10.913245 12.265079 1.016575 1.202963 10.407890 2.439916 10.066765 -0.061150 85 O 5.470825 1.626792 8.255136 -0.654721 44.576796 0.93185880E+03 0.25696508E+05 10.157467 9.622139 -0.232536 1.937255 0.994795 31.723162 89.230151 0.596153 0.372584 -1.128771 0.050831 0.059817 -0.009559 0.079077 0.065338 -0.054151 0.025319 -0.036628 0.054805 -0.104935 0.039445 0.065490 10.934482 12.639755 1.997962 -1.556951 11.195323 -2.499386 8.968366 -0.027796 86 O 3.457435 0.162064 9.589760 -0.727157 42.917414 0.93484107E+03 0.25824833E+05 10.043924 9.763237 -0.492733 1.862171 0.993795 31.391175 88.660743 0.579863 0.382368 -1.120373 0.043388 0.012934 -0.052719 0.069492 0.002776 0.019136 -0.008537 -0.009236 -0.053717 -0.030665 0.013516 0.017149 10.790988 11.417636 0.370833 -3.560564 8.432423 -0.637438 12.522905 0.085839 87 O 3.602205 17.494680 12.002934 -0.820589 53.539505 0.12144781E+04 0.35966924E+05 11.389053 10.916122 -0.482080 1.804481 0.997241 35.959103 106.591389 0.562101 0.367941 -1.126516 0.095418 0.063971 -0.086627 0.143879 -0.012060 0.112338 0.002664 -0.034726 -0.197386 -0.145027 0.049148 0.095878 12.032686 14.930357 -1.886648 0.019576 9.912294 1.646075 11.255406 0.053526 88 O 1.517038 1.813473 8.118419 -0.864627 55.594456 0.12703468E+04 0.38129361E+05 11.731582 11.204816 -0.492351 1.787877 0.997403 37.278480 112.035407 0.550618 0.370611 -1.122049 -0.087463 -0.100811 0.059361 0.146069 -0.114883 -0.012178 -0.004196 0.103422 0.133659 -0.148793 0.044028 0.104765 12.389539 17.099312 0.521633 1.826987 9.536297 1.254771 10.533007 0.064205 89 O 3.433104 0.395928 6.864090 -0.774197 49.576717 0.10954252E+04 0.31790028E+05 11.025099 10.576453 -0.453865 1.812585 0.997186 35.547730 106.206201 0.551149 0.382938 -1.109184 0.013751 0.085217 -0.030017 0.091389 0.030512 -0.041133 -0.056064 0.214347 0.207597 -0.157497 0.031423 0.126074 11.011795 8.611607 -0.269807 -0.235335 14.034091 0.127059 10.389685 -0.049075 90 O 1.734800 19.076341 7.660524 -1.004629 62.794340 0.14659385E+04 0.45633841E+05 12.666239 11.963056 -0.566030 1.735688 0.998530 40.110637 123.028820 0.537446 0.366100 -1.124750 0.009444 0.088323 0.110905 0.142092 0.009492 0.009604 -0.039853 0.027054 0.006060 -0.049853 0.015300 0.034553 13.176512 16.549876 -1.416608 0.386781 12.605665 -2.104889 10.373994 0.024784 91 O 3.428238 17.777779 8.793326 -0.883356 56.238846 0.12931513E+04 0.38795206E+05 11.669574 11.168687 -0.578163 1.778164 0.997414 36.071164 106.650264 0.564405 0.361731 -1.134450 0.026416 0.034427 0.077662 0.088964 -0.015760 -0.034746 0.018892 -0.041985 -0.076660 -0.053037 0.001353 0.051684 12.306975 13.891228 -1.940387 -0.678345 12.997692 -0.353123 10.032004 -0.000660 92 O 1.680056 16.530504 10.364493 -0.717236 44.597162 0.95158809E+03 0.26608131E+05 10.229750 9.819372 -0.353261 1.868699 0.996294 33.481483 97.558300 0.576489 0.379970 -1.113545 -0.007274 -0.069399 0.065836 0.095935 0.015930 -0.023261 0.020287 -0.018388 -0.436352 -0.150085 0.058800 0.091285 10.325740 8.090984 -0.443935 -0.256295 9.972109 0.483583 12.914127 -0.060706 93 O 11.930706 18.067032 9.105824 -0.802128 54.552407 0.11819418E+04 0.34977933E+05 11.772180 10.986367 -0.549362 1.777103 0.998152 36.615589 110.667903 0.540461 0.382951 -1.108571 -0.076331 -0.006306 0.044672 0.088667 0.119197 0.060718 -0.066304 -0.037563 -0.087014 -0.164924 0.028848 0.136076 12.274246 15.198000 -1.616415 -1.361644 10.666674 2.327413 10.958063 -0.047551 94 O 1.647209 1.247276 10.978637 -0.722566 42.337779 0.91431677E+03 0.25146176E+05 10.050090 9.738287 -0.517565 1.854801 0.994042 31.360045 88.700296 0.572573 0.388955 -1.114352 -0.046657 0.049866 -0.002215 0.068326 0.016703 0.005248 -0.013284 0.027022 0.024604 -0.030793 0.013203 0.017590 10.817735 11.896824 -3.126365 -0.358473 12.462630 0.379825 8.093749 0.084986 95 O 11.639950 0.217453 9.442192 -0.865030 56.030332 0.12944710E+04 0.39061797E+05 11.772360 11.298712 -0.576484 1.760945 0.997652 37.483542 113.191600 0.548845 0.369825 -1.121921 0.125779 0.070613 -0.057859 0.155416 -0.037693 0.093800 -0.008497 -0.135044 -0.197952 -0.146690 0.028876 0.117815 12.277701 9.901466 -0.676393 0.930834 12.195951 -2.129680 14.735687 0.063598 96 O 11.850414 2.892530 9.861025 -0.668307 45.030088 0.92482733E+03 0.25545370E+05 10.304147 9.652194 -0.297757 1.911009 0.995238 32.268720 91.905905 0.586992 0.377766 -1.120873 -0.049608 0.022187 -0.048964 0.073149 -0.072936 0.056584 0.039355 -0.015631 0.025698 -0.115468 0.044075 0.071393 10.981996 13.538747 -0.376292 1.729420 9.332143 -1.733146 10.075099 -0.041091 97 O 10.684959 2.164269 7.541167 -0.559807 46.455542 0.61307010E+03 0.15279739E+05 10.632004 7.848749 0.189051 2.111174 0.994799 28.294815 76.545415 0.652196 0.376810 -1.121604 -0.022939 0.074832 0.032270 0.084660 0.040906 0.054612 -0.026563 0.039064 0.112256 -0.087094 0.010320 0.076774 14.169420 16.379225 -5.351714 9.279012 9.297896 -4.807840 16.831139 0.002414 98 O 10.581552 1.513963 5.425300 -0.691093 31.563086 0.51917835E+03 0.12349950E+05 7.698346 6.866386 0.795924 2.251476 0.999546 29.664761 77.109804 0.756112 0.340542 -1.156208 -0.088016 0.085124 -0.055201 0.134313 0.022597 -0.040558 0.055382 -0.058092 0.083536 -0.083488 0.004058 0.079430 8.022482 7.406342 -2.622253 -0.277163 8.149338 1.332343 8.511765 -0.000090 99 O 8.049911 4.691643 2.376281 -0.648496 34.814149 0.56815593E+03 0.13893308E+05 8.525213 7.388450 0.456550 2.160470 0.997709 29.573608 79.242807 0.695180 0.360305 -1.134252 0.030835 -0.061367 0.067926 0.096595 0.020558 -0.082227 0.036761 -0.033489 -0.029561 -0.105973 0.031402 0.074571 9.723813 6.706484 0.013333 -2.202364 7.917857 -2.327724 14.547097 0.005069 100 O 6.423384 5.943022 3.213948 -0.635340 34.652658 0.54827816E+03 0.13289487E+05 8.497196 7.256929 0.482133 2.172545 0.997967 29.222724 77.979013 0.701557 0.360194 -1.134246 -0.006841 -0.018373 0.093815 0.095842 -0.017108 -0.007191 -0.011267 -0.036350 -0.294147 -0.099354 0.025009 0.074345 9.944591 8.705828 -2.648124 1.535710 10.831014 -4.705373 10.296932 0.005101 101 O 6.296863 4.002359 9.253392 -0.666015 49.109755 0.69649576E+03 0.17940601E+05 10.908406 8.304825 0.146016 2.053215 0.996319 30.628281 84.527084 0.640345 0.371342 -1.124517 -0.001608 -0.039473 -0.133860 0.139568 0.067541 0.014634 -0.047804 -0.046245 -0.116178 -0.087869 -0.010194 0.098063 13.900561 10.329159 3.487948 -5.705954 12.516861 -7.315055 18.855662 0.005210 102 O 5.648442 5.895839 8.170502 -0.609431 37.604789 0.62106973E+03 0.15607076E+05 9.048990 7.880273 0.254434 2.076095 0.998558 30.596326 84.479328 0.650057 0.374950 -1.117400 0.027821 0.009209 -0.037610 0.047680 -0.012090 0.095862 -0.005487 -0.107425 -0.282572 -0.155807 0.051487 0.104320 9.500698 8.046563 -2.909201 -1.005097 12.917444 -1.043234 7.538086 0.006645 103 O 5.703186 1.450368 10.965616 -0.833212 54.077825 0.12359646E+04 0.36829381E+05 11.496824 11.062410 -0.531430 1.785466 0.996776 36.586521 109.418112 0.553596 0.371300 -1.121967 -0.121716 0.079424 -0.042289 0.151365 0.095739 -0.008887 -0.038207 0.015070 0.265429 -0.142425 0.033543 0.108882 12.006235 9.198054 -0.013789 -0.513802 14.618234 -0.357277 12.202418 0.056619 104 O 5.390533 1.130343 13.624013 -0.720846 46.265359 0.97981255E+03 0.27593592E+05 10.497283 9.969199 -0.408760 1.849262 0.996106 33.705836 98.508570 0.571784 0.380372 -1.113439 0.092015 -0.001130 -0.007126 0.092297 0.041000 0.109966 -0.036998 -0.064441 0.003724 -0.144397 0.048879 0.095518 10.913244 12.265078 -1.016575 -1.202963 10.407889 2.439916 10.066765 -0.061150 105 O 5.470825 18.887608 13.446064 -0.654721 44.576782 0.93185845E+03 0.25696495E+05 10.157465 9.622137 -0.232535 1.937255 0.994795 31.723157 89.230129 0.596153 0.372584 -1.128771 0.050831 -0.059817 0.009559 0.079077 -0.065338 0.054151 0.025319 -0.036628 0.054805 -0.104935 0.039445 0.065490 10.934479 12.639752 -1.997962 1.556950 11.195321 -2.499385 8.968364 -0.027796 106 O 3.457435 20.352336 12.111440 -0.727157 42.917417 0.93484116E+03 0.25824836E+05 10.043923 9.763237 -0.492733 1.862172 0.993795 31.391175 88.660741 0.579863 0.382368 -1.120373 0.043388 -0.012934 0.052719 0.069492 -0.002776 -0.019136 -0.008537 -0.009236 -0.053717 -0.030665 0.013516 0.017149 10.790987 11.417635 -0.370833 3.560564 8.432423 -0.637438 12.522904 0.085839 107 O 3.602205 3.019720 9.698266 -0.820589 53.539488 0.12144776E+04 0.35966905E+05 11.389050 10.916120 -0.482079 1.804481 0.997241 35.959096 106.591360 0.562101 0.367941 -1.126516 0.095418 -0.063971 0.086627 0.143879 0.012060 -0.112338 0.002664 -0.034726 -0.197387 -0.145027 0.049149 0.095879 12.032683 14.930353 1.886647 -0.019577 9.912292 1.646075 11.255404 0.053526 108 O 1.517038 18.700927 13.582781 -0.864627 55.594464 0.12703470E+04 0.38129370E+05 11.731583 11.204818 -0.492351 1.787877 0.997403 37.278482 112.035421 0.550618 0.370611 -1.122049 -0.087463 0.100811 -0.059361 0.146069 0.114883 0.012178 -0.004196 0.103422 0.133659 -0.148793 0.044028 0.104765 12.389541 17.099315 -0.521633 -1.826987 9.536298 1.254771 10.533009 0.064204 109 O 3.433104 20.118472 14.837110 -0.774197 49.576724 0.10954254E+04 0.31790036E+05 11.025100 10.576455 -0.453865 1.812585 0.997186 35.547733 106.206214 0.551149 0.382938 -1.109184 0.013751 -0.085217 0.030017 0.091389 -0.030512 0.041133 -0.056064 0.214347 0.207596 -0.157497 0.031423 0.126074 11.011796 8.611608 0.269807 0.235335 14.034093 0.127059 10.389685 -0.049075 110 O 1.734800 1.438059 14.040676 -1.004629 62.794343 0.14659386E+04 0.45633844E+05 12.666239 11.963056 -0.566030 1.735688 0.998530 40.110639 123.028824 0.537446 0.366100 -1.124750 0.009444 -0.088323 -0.110905 0.142092 -0.009492 -0.009604 -0.039853 0.027054 0.006061 -0.049853 0.015300 0.034553 13.176512 16.549876 1.416608 -0.386781 12.605666 -2.104890 10.373993 0.024784 111 O 3.428238 2.736621 12.907874 -0.883356 56.238844 0.12931512E+04 0.38795204E+05 11.669574 11.168687 -0.578163 1.778164 0.997414 36.071163 106.650261 0.564405 0.361731 -1.134450 0.026416 -0.034427 -0.077662 0.088964 0.015760 0.034746 0.018892 -0.041985 -0.076660 -0.053037 0.001353 0.051684 12.306975 13.891228 1.940387 0.678345 12.997692 -0.353123 10.032003 -0.000660 112 O 1.680056 3.983896 11.336707 -0.717236 44.597199 0.95158913E+03 0.26608169E+05 10.229758 9.819380 -0.353261 1.868699 0.996294 33.481491 97.558354 0.576489 0.379971 -1.113545 -0.007274 0.069399 -0.065836 0.095935 -0.015930 0.023261 0.020287 -0.018387 -0.436351 -0.150084 0.058800 0.091284 10.325748 8.090990 0.443935 0.256295 9.972117 0.483583 12.914138 -0.060707 113 O 11.930706 2.447368 12.595376 -0.802128 54.552429 0.11819424E+04 0.34977955E+05 11.772183 10.986369 -0.549362 1.777103 0.998152 36.615597 110.667936 0.540461 0.382951 -1.108571 -0.076331 0.006306 -0.044672 0.088667 -0.119197 -0.060718 -0.066304 -0.037563 -0.087014 -0.164924 0.028848 0.136076 12.274249 15.198005 1.616416 1.361644 10.666677 2.327414 10.958066 -0.047551 114 O 1.647209 19.267124 10.722563 -0.722566 42.337780 0.91431679E+03 0.25146177E+05 10.050091 9.738287 -0.517565 1.854801 0.994042 31.360046 88.700300 0.572573 0.388955 -1.114352 -0.046657 -0.049866 0.002215 0.068326 -0.016703 -0.005248 -0.013284 0.027022 0.024604 -0.030793 0.013203 0.017590 10.817735 11.896825 3.126365 0.358473 12.462630 0.379825 8.093750 0.084986 115 O 11.639950 20.296947 12.259008 -0.865030 56.030338 0.12944712E+04 0.39061804E+05 11.772361 11.298714 -0.576484 1.760945 0.997652 37.483544 113.191613 0.548844 0.369826 -1.121921 0.125779 -0.070613 0.057859 0.155416 0.037693 -0.093800 -0.008497 -0.135044 -0.197951 -0.146690 0.028876 0.117815 12.277703 9.901467 0.676394 -0.930834 12.195953 -2.129681 14.735689 0.063598 116 O 11.850414 17.621870 11.840175 -0.668307 45.030084 0.92482724E+03 0.25545367E+05 10.304146 9.652194 -0.297757 1.911009 0.995238 32.268719 91.905901 0.586992 0.377766 -1.120873 -0.049608 -0.022187 0.048964 0.073149 0.072936 -0.056584 0.039355 -0.015632 0.025698 -0.115469 0.044076 0.071393 10.981996 13.538747 0.376292 -1.729420 9.332143 -1.733146 10.075098 -0.041090 117 O 10.684959 18.350131 14.160033 -0.559807 46.455546 0.61307012E+03 0.15279740E+05 10.632005 7.848749 0.189050 2.111173 0.994799 28.294814 76.545416 0.652196 0.376810 -1.121604 -0.022939 -0.074832 -0.032270 0.084660 -0.040906 -0.054612 -0.026563 0.039064 0.112257 -0.087093 0.010320 0.076774 14.169423 16.379228 5.351715 -9.279014 9.297897 -4.807842 16.831143 0.002414 118 O 10.581552 19.000437 16.275900 -0.691093 31.563124 0.51917913E+03 0.12349973E+05 7.698354 6.866392 0.795923 2.251476 0.999546 29.664769 77.109852 0.756112 0.340542 -1.156208 -0.088016 -0.085124 0.055201 0.134313 -0.022597 0.040558 0.055382 -0.058092 0.083536 -0.083488 0.004058 0.079430 8.022490 7.406350 2.622257 0.277162 8.149347 1.332343 8.511774 -0.000089 119 O 8.049911 15.822757 19.324919 -0.648496 34.814159 0.56815614E+03 0.13893315E+05 8.525216 7.388452 0.456550 2.160470 0.997709 29.573609 79.242818 0.695180 0.360305 -1.134252 0.030835 0.061367 -0.067926 0.096595 -0.020558 0.082227 0.036761 -0.033489 -0.029561 -0.105973 0.031402 0.074571 9.723816 6.706486 -0.013333 2.202364 7.917860 -2.327726 14.547101 0.005069 120 O 6.423384 14.571378 18.487252 -0.635340 34.652679 0.54827855E+03 0.13289499E+05 8.497200 7.256933 0.482132 2.172545 0.997967 29.222729 77.979039 0.701556 0.360194 -1.134246 -0.006841 0.018373 -0.093815 0.095842 0.017108 0.007191 -0.011267 -0.036350 -0.294146 -0.099353 0.025009 0.074345 9.944597 8.705832 2.648125 -1.535711 10.831021 -4.705377 10.296938 0.005102 121 O 6.296863 16.512041 12.447808 -0.666015 49.109744 0.69649557E+03 0.17940595E+05 10.908404 8.304824 0.146017 2.053215 0.996319 30.628278 84.527071 0.640345 0.371342 -1.124517 -0.001608 0.039473 0.133860 0.139568 -0.067542 -0.014634 -0.047804 -0.046245 -0.116178 -0.087869 -0.010194 0.098063 13.900558 10.329157 -3.487947 5.705952 12.516859 -7.315053 18.855657 0.005210 122 O 5.648442 14.618561 13.530698 -0.609431 37.604780 0.62106955E+03 0.15607070E+05 9.048988 7.880271 0.254434 2.076095 0.998558 30.596324 84.479317 0.650057 0.374950 -1.117400 0.027821 -0.009209 0.037610 0.047680 0.012090 -0.095861 -0.005487 -0.107425 -0.282572 -0.155807 0.051486 0.104320 9.500696 8.046561 2.909200 1.005097 12.917441 -1.043233 7.538085 0.006645 123 O 6.462314 11.707568 21.586184 -0.833211 54.077881 0.12359662E+04 0.36829443E+05 11.496833 11.062418 -0.531431 1.785465 0.996776 36.586546 109.418220 0.553596 0.371300 -1.121967 0.121716 0.079424 0.042289 0.151365 -0.095739 -0.008887 0.038207 0.015069 0.265430 -0.142425 0.033543 0.108882 12.006245 9.198061 0.013789 -0.513803 14.618246 0.357277 12.202428 0.056618 124 O 6.774967 11.387543 18.927787 -0.720846 46.265388 0.97981327E+03 0.27593618E+05 10.497289 9.969203 -0.408761 1.849261 0.996106 33.705845 98.508616 0.571784 0.380372 -1.113439 -0.092015 -0.001131 0.007126 0.092298 -0.041000 0.109966 0.036998 -0.064441 0.003723 -0.144397 0.048879 0.095518 10.913250 12.265085 1.016576 -1.202964 10.407895 -2.439918 10.066771 -0.061151 125 O 6.694675 8.630408 19.105736 -0.654721 44.576805 0.93185904E+03 0.25696516E+05 10.157467 9.622140 -0.232536 1.937255 0.994795 31.723168 89.230165 0.596153 0.372584 -1.128771 -0.050831 -0.059816 -0.009559 0.079077 0.065338 0.054151 -0.025318 -0.036628 0.054805 -0.104935 0.039445 0.065490 10.934482 12.639755 1.997963 1.556951 11.195324 2.499386 8.968367 -0.027795 126 O 8.708065 10.095136 20.440360 -0.727157 42.917412 0.93484104E+03 0.25824832E+05 10.043924 9.763237 -0.492733 1.862171 0.993795 31.391175 88.660745 0.579863 0.382368 -1.120373 -0.043388 -0.012934 -0.052719 0.069492 0.002776 -0.019136 0.008537 -0.009237 -0.053717 -0.030665 0.013516 0.017149 10.790988 11.417637 0.370833 3.560564 8.432423 0.637437 12.522905 0.085839 127 O 8.563295 13.276920 1.152334 -0.820589 53.539468 0.12144770E+04 0.35966882E+05 11.389046 10.916116 -0.482078 1.804482 0.997241 35.959087 106.591312 0.562101 0.367941 -1.126516 -0.095418 -0.063971 -0.086627 0.143879 -0.012060 -0.112337 -0.002664 -0.034726 -0.197386 -0.145027 0.049148 0.095878 12.032678 14.930348 -1.886645 -0.019577 9.912288 -1.646074 11.255399 0.053526 128 O 10.648462 8.443727 18.969019 -0.864628 55.594424 0.12703459E+04 0.38129324E+05 11.731576 11.204811 -0.492349 1.787878 0.997403 37.278468 112.035343 0.550618 0.370611 -1.122050 0.087463 0.100811 0.059361 0.146069 -0.114883 0.012178 0.004196 0.103421 0.133659 -0.148793 0.044028 0.104765 12.389532 17.099301 0.521632 -1.826985 9.536292 -1.254771 10.533002 0.064205 129 O 8.732396 9.861272 17.714690 -0.774197 49.576730 0.10954256E+04 0.31790043E+05 11.025101 10.576455 -0.453865 1.812585 0.997186 35.547735 106.206223 0.551149 0.382938 -1.109184 -0.013751 -0.085217 -0.030017 0.091389 0.030512 0.041133 0.056064 0.214347 0.207596 -0.157497 0.031423 0.126074 11.011796 8.611609 -0.269807 0.235335 14.034094 -0.127059 10.389687 -0.049075 130 O 10.430700 11.695259 18.511124 -1.004629 62.794367 0.14659393E+04 0.45633873E+05 12.666244 11.963060 -0.566031 1.735688 0.998530 40.110645 123.028865 0.537446 0.366100 -1.124750 -0.009444 -0.088323 0.110905 0.142092 0.009492 -0.009604 0.039854 0.027054 0.006060 -0.049853 0.015300 0.034553 13.176517 16.549884 -1.416608 -0.386781 12.605670 2.104891 10.373997 0.024784 131 O 8.737262 12.993821 19.643926 -0.883355 56.238843 0.12931512E+04 0.38795203E+05 11.669573 11.168686 -0.578163 1.778164 0.997414 36.071163 106.650260 0.564405 0.361731 -1.134450 -0.026416 -0.034427 0.077662 0.088964 -0.015760 0.034746 -0.018892 -0.041985 -0.076660 -0.053037 0.001353 0.051684 12.306974 13.891228 -1.940387 0.678345 12.997691 0.353123 10.032002 -0.000660 132 O 10.485444 14.241096 21.215093 -0.717236 44.597177 0.95158854E+03 0.26608147E+05 10.229753 9.819375 -0.353260 1.868699 0.996294 33.481486 97.558321 0.576489 0.379970 -1.113545 0.007274 0.069399 0.065836 0.095935 0.015930 0.023261 -0.020287 -0.018387 -0.436351 -0.150084 0.058800 0.091284 10.325743 8.090986 -0.443935 0.256295 9.972112 -0.483583 12.914131 -0.060706 133 O 0.234794 12.704568 19.956424 -0.802128 54.552468 0.11819434E+04 0.34977995E+05 11.772191 10.986376 -0.549362 1.777102 0.998152 36.615605 110.667987 0.540461 0.382951 -1.108571 0.076331 0.006306 0.044672 0.088667 0.119196 -0.060718 0.066304 -0.037563 -0.087015 -0.164924 0.028848 0.136076 12.274258 15.198016 -1.616417 1.361646 10.666684 -2.327416 10.958073 -0.047552 134 O 10.518291 9.009924 0.128037 -0.722566 42.337785 0.91431691E+03 0.25146181E+05 10.050091 9.738287 -0.517565 1.854801 0.994042 31.360047 88.700304 0.572573 0.388955 -1.114352 0.046657 -0.049866 -0.002215 0.068326 0.016703 -0.005248 0.013284 0.027022 0.024604 -0.030793 0.013203 0.017590 10.817736 11.896826 -3.126366 0.358473 12.462631 -0.379825 8.093750 0.084986 135 O 0.525550 10.039747 20.292792 -0.865030 56.030312 0.12944704E+04 0.39061776E+05 11.772358 11.298711 -0.576484 1.760945 0.997652 37.483533 113.191570 0.548845 0.369826 -1.121921 -0.125779 -0.070613 -0.057859 0.155416 -0.037693 -0.093800 0.008497 -0.135044 -0.197951 -0.146690 0.028875 0.117815 12.277699 9.901464 -0.676394 -0.930834 12.195949 2.129679 14.735684 0.063597 136 O 0.315086 7.364670 20.711625 -0.668307 45.030079 0.92482713E+03 0.25545364E+05 10.304147 9.652194 -0.297757 1.911009 0.995238 32.268713 91.905887 0.586991 0.377766 -1.120872 0.049609 -0.022187 -0.048964 0.073149 -0.072936 -0.056584 -0.039355 -0.015632 0.025699 -0.115469 0.044076 0.071393 10.981996 13.538748 -0.376292 -1.729420 9.332143 1.733146 10.075098 -0.041090 137 O 1.480541 8.092931 18.391767 -0.559806 46.455524 0.61306983E+03 0.15279731E+05 10.632000 7.848747 0.189051 2.111174 0.994799 28.294810 76.545395 0.652196 0.376810 -1.121604 0.022939 -0.074832 0.032270 0.084661 0.040906 -0.054612 0.026563 0.039064 0.112256 -0.087093 0.010320 0.076774 14.169415 16.379218 -5.351711 -9.279008 9.297892 4.807838 16.831135 0.002414 138 O 1.583948 8.743237 16.275900 -0.691093 31.563121 0.51917908E+03 0.12349972E+05 7.698354 6.866392 0.795924 2.251476 0.999546 29.664769 77.109850 0.756112 0.340542 -1.156208 0.088016 -0.085124 -0.055201 0.134313 0.022597 0.040559 -0.055382 -0.058092 0.083535 -0.083488 0.004058 0.079430 8.022490 7.406350 -2.622257 0.277162 8.149346 -1.332343 8.511773 -0.000090 139 O 4.115589 5.565557 13.226881 -0.648496 34.814180 0.56815640E+03 0.13893323E+05 8.525220 7.388455 0.456550 2.160470 0.997709 29.573615 79.242851 0.695180 0.360305 -1.134251 -0.030835 0.061367 0.067926 0.096595 0.020558 0.082227 -0.036761 -0.033489 -0.029560 -0.105972 0.031402 0.074571 9.723822 6.706487 0.013333 2.202365 7.917864 2.327728 14.547115 0.005068 140 O 5.742116 4.314178 14.064548 -0.635340 34.652682 0.54827880E+03 0.13289506E+05 8.497201 7.256934 0.482132 2.172545 0.997967 29.222729 77.979035 0.701556 0.360194 -1.134246 0.006841 0.018373 0.093815 0.095842 -0.017108 0.007191 0.011267 -0.036350 -0.294146 -0.099354 0.025009 0.074345 9.944596 8.705833 -2.648124 -1.535710 10.831018 4.705375 10.296937 0.005101 141 O 5.868637 6.254841 20.103992 -0.666015 49.109748 0.69649563E+03 0.17940597E+05 10.908405 8.304824 0.146017 2.053215 0.996319 30.628279 84.527075 0.640345 0.371342 -1.124517 0.001608 0.039473 -0.133860 0.139568 0.067542 -0.014634 0.047804 -0.046245 -0.116177 -0.087869 -0.010194 0.098063 13.900559 10.329158 3.487948 5.705953 12.516860 7.315054 18.855659 0.005210 142 O 6.517058 4.361361 19.021102 -0.609431 37.604773 0.62106939E+03 0.15607065E+05 9.048987 7.880270 0.254434 2.076095 0.998558 30.596323 84.479309 0.650057 0.374950 -1.117400 -0.027821 -0.009209 -0.037610 0.047680 -0.012090 -0.095861 0.005487 -0.107425 -0.282572 -0.155807 0.051486 0.104320 9.500694 8.046560 -2.909200 1.005096 12.917439 1.043233 7.538083 0.006645 143 O 6.462314 8.806832 0.115016 -0.833211 54.077873 0.12359660E+04 0.36829435E+05 11.496832 11.062417 -0.531430 1.785465 0.996776 36.586542 109.418206 0.553596 0.371300 -1.121967 0.121716 -0.079424 -0.042289 0.151365 0.095739 0.008887 0.038207 0.015070 0.265430 -0.142425 0.033543 0.108882 12.006244 9.198060 -0.013789 0.513803 14.618245 0.357277 12.202427 0.056618 144 O 6.774967 9.126857 2.773413 -0.720846 46.265381 0.97981310E+03 0.27593612E+05 10.497288 9.969202 -0.408761 1.849262 0.996106 33.705843 98.508607 0.571784 0.380372 -1.113439 -0.092015 0.001131 -0.007126 0.092298 0.041000 -0.109966 0.036998 -0.064441 0.003724 -0.144397 0.048879 0.095518 10.913249 12.265084 -1.016576 1.202963 10.407894 -2.439918 10.066770 -0.061151 145 O 6.694675 11.883992 2.595464 -0.654721 44.576817 0.93185936E+03 0.25696527E+05 10.157470 9.622142 -0.232536 1.937255 0.994795 31.723171 89.230184 0.596153 0.372584 -1.128771 -0.050831 0.059816 0.009559 0.079077 -0.065338 -0.054151 -0.025318 -0.036628 0.054805 -0.104935 0.039445 0.065490 10.934485 12.639760 -1.997963 -1.556951 11.195327 2.499387 8.968369 -0.027795 146 O 8.708065 10.419264 1.260840 -0.727157 42.917416 0.93484114E+03 0.25824836E+05 10.043925 9.763238 -0.492733 1.862171 0.993795 31.391178 88.660757 0.579863 0.382368 -1.120373 -0.043388 0.012934 0.052719 0.069492 -0.002776 0.019136 0.008537 -0.009236 -0.053717 -0.030665 0.013516 0.017149 10.790989 11.417638 -0.370834 -3.560565 8.432424 0.637437 12.522906 0.085839 147 O 8.563295 7.237480 20.548866 -0.820589 53.539470 0.12144771E+04 0.35966885E+05 11.389046 10.916116 -0.482078 1.804482 0.997241 35.959088 106.591316 0.562101 0.367941 -1.126516 -0.095418 0.063971 0.086627 0.143879 0.012060 0.112338 -0.002664 -0.034726 -0.197386 -0.145027 0.049148 0.095878 12.032679 14.930348 1.886645 0.019577 9.912288 -1.646074 11.255399 0.053526 148 O 10.648462 12.070673 2.732181 -0.864628 55.594418 0.12703457E+04 0.38129317E+05 11.731575 11.204810 -0.492350 1.787878 0.997403 37.278465 112.035333 0.550618 0.370611 -1.122050 0.087463 -0.100811 -0.059361 0.146069 0.114883 -0.012178 0.004196 0.103421 0.133659 -0.148793 0.044028 0.104765 12.389531 17.099301 -0.521633 1.826985 9.536292 -1.254770 10.533001 0.064205 149 O 8.732396 10.653128 3.986510 -0.774197 49.576685 0.10954244E+04 0.31789995E+05 11.025093 10.576448 -0.453864 1.812586 0.997186 35.547721 106.206153 0.551150 0.382938 -1.109184 -0.013751 0.085217 0.030017 0.091389 -0.030512 -0.041133 0.056064 0.214347 0.207597 -0.157497 0.031423 0.126074 11.011788 8.611603 0.269807 -0.235334 14.034082 -0.127059 10.389679 -0.049074 150 O 10.430700 8.819141 3.190076 -1.004629 62.794353 0.14659389E+04 0.45633856E+05 12.666242 11.963058 -0.566030 1.735688 0.998530 40.110640 123.028840 0.537446 0.366100 -1.124750 -0.009444 0.088323 -0.110905 0.142092 -0.009492 0.009604 0.039853 0.027054 0.006060 -0.049853 0.015300 0.034553 13.176515 16.549881 1.416608 0.386781 12.605667 2.104890 10.373996 0.024784 151 O 8.737262 7.520579 2.057274 -0.883355 56.238846 0.12931513E+04 0.38795206E+05 11.669573 11.168686 -0.578163 1.778164 0.997414 36.071164 106.650264 0.564405 0.361731 -1.134450 -0.026416 0.034427 -0.077663 0.088964 0.015760 -0.034746 -0.018892 -0.041985 -0.076660 -0.053037 0.001353 0.051684 12.306974 13.891229 1.940386 -0.678345 12.997690 0.353123 10.032003 -0.000661 152 O 10.485444 6.273304 0.486107 -0.717237 44.597201 0.95158918E+03 0.26608170E+05 10.229757 9.819379 -0.353260 1.868699 0.996294 33.481495 97.558359 0.576489 0.379970 -1.113545 0.007274 -0.069399 -0.065836 0.095935 -0.015930 -0.023261 -0.020287 -0.018387 -0.436351 -0.150084 0.058800 0.091284 10.325748 8.090989 0.443935 -0.256295 9.972116 -0.483583 12.914137 -0.060706 153 O 0.234794 7.809832 1.744776 -0.802128 54.552458 0.11819431E+04 0.34977985E+05 11.772189 10.986374 -0.549363 1.777102 0.998152 36.615603 110.667975 0.540461 0.382951 -1.108571 0.076331 -0.006306 -0.044672 0.088667 -0.119196 0.060718 0.066304 -0.037563 -0.087014 -0.164924 0.028848 0.136076 12.274256 15.198014 1.616416 -1.361645 10.666682 -2.327416 10.958071 -0.047552 154 O 10.518291 11.504476 21.573163 -0.722567 42.337783 0.91431687E+03 0.25146180E+05 10.050091 9.738287 -0.517565 1.854801 0.994042 31.360047 88.700305 0.572573 0.388955 -1.114352 0.046657 0.049866 0.002215 0.068326 -0.016703 0.005248 0.013284 0.027022 0.024604 -0.030793 0.013203 0.017590 10.817736 11.896826 3.126366 -0.358473 12.462631 -0.379825 8.093750 0.084986 155 O 0.525550 10.474653 1.408408 -0.865030 56.030324 0.12944708E+04 0.39061789E+05 11.772360 11.298712 -0.576484 1.760945 0.997652 37.483538 113.191590 0.548845 0.369826 -1.121921 -0.125779 0.070613 0.057859 0.155416 0.037693 0.093800 0.008497 -0.135044 -0.197951 -0.146690 0.028875 0.117815 12.277701 9.901466 0.676394 0.930834 12.195950 2.129679 14.735687 0.063597 156 O 0.315086 13.149730 0.989575 -0.668307 45.030079 0.92482715E+03 0.25545364E+05 10.304147 9.652195 -0.297757 1.911009 0.995238 32.268712 91.905886 0.586991 0.377766 -1.120872 0.049609 0.022187 0.048964 0.073149 0.072936 0.056584 -0.039356 -0.015632 0.025699 -0.115469 0.044076 0.071393 10.981997 13.538748 0.376292 1.729421 9.332143 1.733146 10.075099 -0.041090 157 O 1.480541 12.421469 3.309433 -0.559807 46.455535 0.61306999E+03 0.15279736E+05 10.632002 7.848748 0.189051 2.111174 0.994799 28.294813 76.545407 0.652196 0.376810 -1.121604 0.022939 0.074832 -0.032270 0.084660 -0.040906 0.054612 0.026563 0.039064 0.112256 -0.087093 0.010320 0.076774 14.169418 16.379222 5.351712 9.279010 9.297894 4.807839 16.831138 0.002414 158 O 1.583948 11.771163 5.425300 -0.691093 31.563108 0.51917880E+03 0.12349963E+05 7.698351 6.866390 0.795924 2.251476 0.999546 29.664764 77.109829 0.756112 0.340542 -1.156208 0.088016 0.085124 0.055201 0.134313 -0.022597 -0.040559 -0.055382 -0.058091 0.083536 -0.083488 0.004059 0.079430 8.022487 7.406347 2.622256 -0.277162 8.149343 -1.332343 8.511771 -0.000089 159 O 4.115589 14.948843 8.474319 -0.648496 34.814139 0.56815558E+03 0.13893298E+05 8.525212 7.388448 0.456551 2.160470 0.997709 29.573605 79.242797 0.695180 0.360305 -1.134252 -0.030835 -0.061367 -0.067926 0.096595 -0.020558 -0.082227 -0.036761 -0.033489 -0.029560 -0.105973 0.031402 0.074571 9.723811 6.706481 -0.013333 -2.202362 7.917855 2.327723 14.547098 0.005069 160 O 5.742116 16.200222 7.636652 -0.635340 34.652659 0.54827836E+03 0.13289493E+05 8.497196 7.256930 0.482133 2.172545 0.997967 29.222724 77.979006 0.701557 0.360194 -1.134246 0.006841 -0.018373 -0.093815 0.095842 0.017108 -0.007191 0.011267 -0.036350 -0.294147 -0.099354 0.025009 0.074345 9.944590 8.705828 2.648122 1.535709 10.831011 4.705371 10.296930 0.005101 161 O 5.868637 14.259559 1.597208 -0.666015 49.109766 0.69649594E+03 0.17940607E+05 10.908408 8.304827 0.146016 2.053215 0.996319 30.628284 84.527098 0.640345 0.371342 -1.124517 0.001608 -0.039473 0.133860 0.139568 -0.067542 0.014634 0.047804 -0.046245 -0.116178 -0.087869 -0.010194 0.098063 13.900563 10.329162 -3.487949 -5.705955 12.516863 7.315056 18.855665 0.005210 162 O 6.517058 16.153039 2.680098 -0.609431 37.604747 0.62106885E+03 0.15607048E+05 9.048981 7.880265 0.254434 2.076095 0.998558 30.596318 84.479278 0.650058 0.374950 -1.117401 -0.027821 0.009209 0.037610 0.047680 0.012090 0.095861 0.005487 -0.107426 -0.282572 -0.155807 0.051486 0.104321 9.500688 8.046555 2.909198 -1.005095 12.917431 1.043232 7.538078 0.006646 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 41.823120 The total net atomic charge of the unit cell is -0.000006 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 588244 The rms potential error without charges in kcal/mol is= 9.80108 The rms potential error with partial charges in kcal/mol is= 2.97705 The RRMSE value at monopole order= 0.30375 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.97293 The RRMSE value at monopole order with cloud penetration is= 0.30333 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.17844 The RRMSE value at dipole order= 0.12024 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.17164 The RRMSE value at dipole order with cloud penetration= 0.11954 ****************************************************** 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.