180 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.052100 0.000000 0.000000 }, { 0.000000 15.401000 0.000000 }, { 0.000000 0.000000 17.141000 }] Cu 5.165490 4.285636 13.401691 0.783690 Cu 0.639440 11.115364 3.739309 0.783692 Cu 5.165490 11.986136 12.309809 0.783698 Cu 0.639440 3.414864 4.831191 0.783701 H 2.399712 10.648251 11.448474 0.112147 H 3.540276 11.812567 14.989804 0.125450 H 1.263673 10.896207 15.216066 0.137034 H 8.834850 10.272467 12.003842 0.106707 H 8.519837 10.069174 13.524249 0.110151 H 0.683434 8.227214 11.803293 0.105766 H 8.434747 8.005440 12.646630 0.116901 H 0.694296 7.937675 14.610988 0.109836 H 1.985126 8.096306 13.735083 0.118701 H 1.302597 5.981748 12.648344 0.109467 H 1.921761 5.860080 14.084760 0.113445 H 7.756744 5.561301 12.446080 0.117501 H 0.321350 5.056148 16.011408 0.134691 H 7.091415 4.165970 16.052546 0.129464 H 7.316812 3.395920 9.844076 0.120597 H 7.928734 0.429688 7.218075 0.115392 H 6.675924 14.416876 8.519077 0.099242 H 5.911927 15.122242 10.594852 0.112988 H 6.925762 4.752749 5.692526 0.112160 H 8.066326 3.588433 2.151195 0.125461 H 5.789723 4.504792 1.924934 0.137035 H 4.308800 5.128533 5.137158 0.106712 H 3.993787 5.331826 3.616751 0.110154 H 5.209484 7.173786 5.337707 0.105769 H 3.908697 7.395560 4.494370 0.116905 H 5.220346 7.463325 2.530012 0.109835 H 6.511176 7.304694 3.405917 0.118701 H 5.828647 9.419252 4.492656 0.109464 H 6.447811 9.540919 3.056240 0.113445 H 3.230694 9.839699 4.694920 0.117488 H 4.847400 10.344852 1.129592 0.134686 H 2.565365 11.235029 1.088453 0.129460 H 2.790762 12.005079 7.296924 0.120592 H 3.402684 14.971312 9.922925 0.115388 H 2.149874 0.984124 8.621923 0.099235 H 1.385877 0.278758 6.546148 0.112984 H 2.399712 2.947751 14.263026 0.112160 H 3.540276 4.112067 10.721695 0.125461 H 1.263673 3.195707 10.495434 0.137037 H 8.834850 2.571967 13.707658 0.106722 H 8.519837 2.368674 12.187251 0.110153 H 0.683434 0.526714 13.908207 0.105790 H 8.434747 0.304940 13.064870 0.116912 H 0.694296 0.237175 11.100512 0.109834 H 1.985126 0.395806 11.976417 0.118703 H 1.302597 13.682248 13.063156 0.109469 H 1.921761 13.560580 11.626740 0.113446 H 7.756744 13.261801 13.265420 0.117495 H 0.321350 12.756648 9.700092 0.134685 H 7.091415 11.866470 9.658953 0.129460 H 7.316812 11.096420 15.867424 0.120585 H 7.928734 8.130188 1.352425 0.115388 H 6.675924 6.716376 0.051423 0.099235 H 5.911927 7.421742 15.116648 0.112982 H 6.925762 12.453249 2.877974 0.112154 H 8.066326 11.288933 6.419304 0.125444 H 5.789723 12.205292 6.645566 0.137032 H 4.308800 12.829033 3.433342 0.106714 H 3.993787 13.032326 4.953749 0.110150 H 5.209484 14.874286 3.232793 0.105784 H 3.908697 15.096060 4.076130 0.116906 H 5.220346 15.163825 6.040488 0.109834 H 6.511176 15.005194 5.164583 0.118703 H 5.828647 1.718752 4.077844 0.109475 H 6.447811 1.840419 5.514260 0.113447 H 3.230694 2.139199 3.875580 0.117502 H 4.847400 2.644352 7.440908 0.134693 H 2.565365 3.534529 7.482046 0.129467 H 2.790762 4.304580 1.273576 0.120576 H 3.402684 7.270812 15.788575 0.115384 H 2.149874 8.684624 17.089577 0.099234 H 1.385877 7.979258 2.024352 0.112981 C 2.399712 10.825363 12.362089 0.091501 C 3.021591 11.461424 14.302450 -0.049332 C 1.762444 10.957811 14.432722 -0.123659 C 0.121298 9.892062 12.830038 -0.091448 C 0.267037 8.404326 12.660343 -0.198977 C 1.086252 7.732842 13.747082 -0.203423 C 1.163195 6.197362 13.584242 -0.101094 C 7.868085 5.325666 13.339126 0.075883 C 8.771485 5.053068 15.303485 -0.116136 C 7.510527 4.560236 15.322340 -0.043536 C 6.507555 1.649447 10.408015 -0.024380 C 7.211808 2.507283 9.593818 -0.162002 C 7.765797 2.059114 8.404232 -0.029630 C 7.565745 0.736168 8.016846 -0.123767 C 6.839767 15.287033 8.803618 -0.096320 C 6.346427 0.317261 10.030913 -0.105475 C 5.939988 2.134579 11.709017 0.568960 C 8.564192 2.993954 7.504330 0.570724 C 6.925762 4.575637 4.778911 0.091500 C 7.547641 3.939576 2.838550 -0.049331 C 6.288494 4.443188 2.708278 -0.123658 C 4.647348 5.508938 4.310961 -0.091450 C 4.793087 6.996674 4.480657 -0.198977 C 5.612302 7.668158 3.393918 -0.203423 C 5.689245 9.203638 3.556757 -0.101092 C 3.342035 10.075334 3.801874 0.075889 C 4.245435 10.347932 1.837515 -0.116142 C 2.984477 10.840764 1.818660 -0.043540 C 1.981505 13.751553 6.732985 -0.024377 C 2.685758 12.893717 7.547182 -0.161996 C 3.239747 13.341886 8.736768 -0.029640 C 3.039695 14.664832 9.124154 -0.123771 C 2.313717 0.113967 8.337382 -0.096323 C 1.820377 15.083739 7.110087 -0.105467 C 1.413938 13.266421 5.431983 0.568961 C 4.038142 12.407046 9.636670 0.570728 C 2.399712 3.124863 13.349411 0.091511 C 3.021591 3.760924 11.409050 -0.049332 C 1.762444 3.257311 11.278778 -0.123665 C 0.121298 2.191562 12.881461 -0.091449 C 0.267037 0.703826 13.051157 -0.198981 C 1.086252 0.032342 11.964418 -0.203423 C 1.163195 13.897862 12.127257 -0.101092 C 7.868085 13.026166 12.372374 0.075892 C 8.771485 12.753568 10.408015 -0.116138 C 7.510527 12.260736 10.389160 -0.043543 C 6.507555 9.349947 15.303485 -0.024394 C 7.211808 10.207783 16.117682 -0.161998 C 7.765797 9.759614 0.166268 -0.029633 C 7.565745 8.436668 0.553654 -0.123766 C 6.839767 7.586533 16.907882 -0.096320 C 6.346427 8.017761 15.680587 -0.105471 C 5.939988 9.835079 14.002483 0.568969 C 8.564192 10.694454 1.066170 0.570725 C 6.925762 12.276137 3.791589 0.091506 C 7.547641 11.640076 5.731950 -0.049333 C 6.288494 12.143688 5.862222 -0.123675 C 4.647348 13.209438 4.259538 -0.091447 C 4.793087 14.697174 4.089843 -0.198980 C 5.612302 -0.032342 5.176582 -0.203423 C 5.689245 1.503138 5.013742 -0.101094 C 3.342035 2.374834 4.768626 0.075896 C 4.245435 2.647432 6.732985 -0.116142 C 2.984477 3.140264 6.751840 -0.043539 C 1.981505 6.051053 1.837515 -0.024387 C 2.685758 5.193217 1.023318 -0.162003 C 3.239747 5.641386 16.974732 -0.029641 C 3.039695 6.964332 16.587346 -0.123779 C 2.313717 7.814467 0.233118 -0.096330 C 1.820377 7.383239 1.460413 -0.105474 C 1.413938 5.565921 3.138517 0.568963 C 4.038142 4.706546 16.074830 0.570726 N 3.391822 11.364398 13.003163 -0.264287 N 1.379540 10.558926 13.179715 0.069892 N 8.991451 5.539740 14.053906 0.071854 N 6.952918 4.740428 14.072761 -0.263975 N 7.917872 4.036602 4.137837 -0.264280 N 5.905590 4.842074 3.961285 0.069892 N 4.465401 9.861260 3.087094 0.071852 N 2.426868 10.660572 3.068239 -0.263975 N 3.391822 3.663898 12.708337 -0.264277 N 1.379540 2.858426 12.531785 0.069892 N 8.991451 13.240240 11.657594 0.071854 N 6.952918 12.440928 11.638739 -0.263980 N 7.917872 11.737102 4.432663 -0.264279 N 5.905590 12.542574 4.609215 0.069891 N 4.465401 2.160760 5.483406 0.071855 N 2.426868 2.960072 5.502261 -0.263972 O 5.983438 3.388220 11.887283 -0.575680 O 5.504582 1.310625 12.524929 -0.580752 O 8.820366 2.555026 6.361025 -0.575895 O 8.928086 4.090506 7.953424 -0.598209 O 1.457388 12.012780 5.253716 -0.575669 O 0.978532 14.090375 4.616071 -0.580767 O 4.294316 12.845974 10.779975 -0.575878 O 4.402036 11.310494 9.187576 -0.598165 O 5.983438 11.088720 13.824216 -0.575658 O 5.504582 9.011125 13.186571 -0.580748 O 8.820366 10.255526 2.209475 -0.575887 O 8.928086 11.791006 0.617076 -0.598240 O 1.457388 4.312280 3.316783 -0.575686 O 0.978532 6.389875 3.954429 -0.580809 O 4.294316 5.145474 14.931525 -0.575897 O 4.402036 3.609994 16.523924 -0.598260 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 Cu 5.165490 4.285636 13.401691 0.783690 74.568328 0.94533380E+03 0.25296097E+05 15.380832 10.645187 1.138739 2.276459 0.995754 41.928579 104.083017 0.509196 0.449524 -1.113879 -0.004645 0.012237 -0.006386 0.014564 -0.032056 -0.053549 0.014969 -0.060550 0.172793 -0.086992 0.000507 0.086485 20.987865 27.526434 2.333919 1.015131 15.515330 10.016835 19.921830 0.724640 2 Cu 0.639440 11.115364 3.739309 0.783692 74.567405 0.94532372E+03 0.25295751E+05 15.380688 10.645117 1.138759 2.276467 0.995754 41.928447 104.082405 0.509199 0.449523 -1.113880 -0.004645 -0.012241 0.006389 0.014569 0.032056 0.053549 0.014966 -0.060558 0.172792 -0.086996 0.000512 0.086484 20.987630 27.526135 -2.333907 -1.015147 15.515182 10.016703 19.921574 0.724638 3 Cu 5.165490 11.986136 12.309809 0.783698 74.567295 0.94532179E+03 0.25295679E+05 15.380647 10.645086 1.138801 2.276479 0.995755 41.928507 104.082413 0.509201 0.449521 -1.113882 -0.004646 0.012243 0.006391 0.014571 -0.032058 0.053550 -0.014969 -0.060550 0.172796 -0.086995 0.000507 0.086488 20.987575 27.526085 2.333902 -1.015149 15.515139 -10.016669 19.921500 0.724642 4 Cu 0.639440 3.414864 4.831191 0.783701 74.567277 0.94531977E+03 0.25295617E+05 15.380671 10.645091 1.138768 2.276470 0.995754 41.928381 104.082172 0.509200 0.449522 -1.113881 -0.004646 -0.012237 -0.006387 0.014564 0.032057 -0.053549 -0.014969 -0.060554 0.172789 -0.086994 0.000510 0.086484 20.987628 27.526105 -2.333874 1.015118 15.515181 -10.016722 19.921597 0.724635 5 H 2.399712 10.648251 11.448474 0.112147 1.174652 0.89148943E+01 0.89675104E+02 1.829705 1.744550 -0.872926 2.470982 0.999069 3.458848 9.714354 0.475629 1.280212 -0.710806 0.007597 -0.010232 -0.051808 0.053353 0.011886 -0.000234 0.007287 0.012564 0.046121 -0.022221 0.004720 0.017501 1.834489 1.534565 0.051829 -0.091512 1.517143 -0.039865 2.451759 0.000120 6 H 3.540276 11.812567 14.989804 0.125450 1.138912 0.81139307E+01 0.78897707E+02 1.729503 1.617708 -0.821647 2.501751 0.999554 3.175553 8.476897 0.520802 1.209485 -0.728489 0.026617 0.016297 0.038351 0.049446 0.012084 0.001882 0.009081 0.015716 0.051896 -0.024306 0.003484 0.020821 1.756475 1.819254 0.189117 0.443449 1.475591 0.188767 1.974579 0.000200 7 H 1.263673 10.896207 15.216066 0.137034 0.978750 0.67963753E+01 0.64617386E+02 1.676601 1.562031 -1.100970 2.370876 0.997245 3.479553 9.863208 0.478521 1.346273 -0.693925 -0.017050 0.000507 0.041416 0.044791 0.012206 0.001623 0.006000 0.022538 0.041994 -0.024233 0.007519 0.016714 1.724334 1.680534 0.094960 -0.461559 1.355119 -0.143246 2.137349 0.000343 8 H 8.834850 10.272467 12.003842 0.106707 1.180512 0.91638580E+01 0.93454948E+02 1.878932 1.789538 -1.128278 2.334286 0.994377 3.764349 10.886370 0.458297 1.310494 -0.701835 -0.018181 0.001981 -0.028238 0.033643 0.003830 0.006337 0.001345 0.008470 -0.000087 -0.006097 -0.003785 0.009882 1.939157 1.691993 -0.241124 0.345151 1.996170 -0.571466 2.129308 -0.000044 9 H 8.519837 10.069174 13.524249 0.110151 0.919185 0.69546222E+01 0.67068233E+02 1.663104 1.616923 -1.200114 2.306329 0.993438 3.813365 11.191390 0.450533 1.409732 -0.680204 -0.027099 -0.000581 0.022818 0.035431 0.001332 -0.000812 0.008987 0.008417 0.001271 -0.011461 0.004144 0.007318 1.687416 1.939186 -0.061969 -0.434498 1.421977 -0.013472 1.701085 0.000093 10 H 0.683434 8.227214 11.803293 0.105766 1.024355 0.79808849E+01 0.76343664E+02 1.529500 1.532725 -0.594200 2.579243 0.999966 3.146700 8.004837 0.580063 1.103846 -0.754505 0.016167 -0.002668 -0.021631 0.027136 -0.005294 -0.003943 -0.002436 0.001994 0.013017 -0.009020 0.002612 0.006407 1.504466 1.349635 -0.038415 -0.226633 1.430973 0.048844 1.732791 0.000006 11 H 8.434747 8.005440 12.646630 0.116901 1.103968 0.87125878E+01 0.87045956E+02 1.742201 1.706706 -0.894917 2.446095 0.997241 3.528747 9.842756 0.488994 1.253722 -0.715292 -0.025736 -0.008387 0.004006 0.027363 0.000693 0.003946 -0.001362 0.002415 -0.010668 -0.005778 0.000937 0.004841 1.751906 2.084905 0.359757 -0.029417 1.814945 -0.049117 1.355869 0.000038 12 H 0.694296 7.937675 14.610988 0.109836 0.894392 0.71220440E+01 0.68469155E+02 1.575911 1.593499 -0.882265 2.449841 0.996704 3.632600 10.333813 0.476525 1.336996 -0.695547 -0.018020 0.006343 0.022136 0.029240 -0.005956 -0.005785 0.001162 -0.003198 0.014193 -0.009696 0.000474 0.009222 1.558668 1.436572 -0.045249 -0.198947 1.442833 0.065116 1.796599 -0.000003 13 H 1.985126 8.096306 13.735083 0.118701 0.963089 0.74045711E+01 0.71342258E+02 1.618415 1.595910 -0.716079 2.534281 0.999227 3.432604 9.538342 0.492846 1.289876 -0.707114 0.029925 0.009335 -0.006852 0.032087 0.002216 -0.000505 0.000282 0.015825 -0.018807 -0.006375 -0.004989 0.011364 1.629990 1.950104 0.299179 0.048000 1.629101 -0.072026 1.310764 0.000022 14 H 1.302597 5.981748 12.648344 0.109467 1.136063 0.91731225E+01 0.93179422E+02 1.806142 1.774292 -0.936396 2.426904 0.996670 3.629921 10.333547 0.468532 1.286958 -0.708001 0.009974 0.002860 -0.030836 0.032535 0.008159 -0.002684 -0.001701 0.012372 0.005603 -0.011182 0.000714 0.010467 1.814856 1.525445 -0.098856 -0.167147 1.793980 0.299637 2.125144 -0.000014 15 H 1.921761 5.860080 14.084760 0.113445 0.998852 0.75539374E+01 0.74317445E+02 1.749312 1.677946 -1.269089 2.269152 0.993054 3.901701 11.539415 0.445425 1.397700 -0.682136 0.031795 -0.003323 0.016787 0.036107 0.002844 -0.001400 -0.010713 0.010415 -0.000425 -0.013738 0.003645 0.010093 1.786688 2.103749 -0.272756 0.402498 1.630436 -0.071529 1.625878 0.000132 16 H 7.756744 5.561301 12.446080 0.117501 1.154136 0.87317556E+01 0.86987984E+02 1.783275 1.708924 -0.847886 2.487427 0.999439 3.324612 9.157423 0.490200 1.254224 -0.717666 -0.012797 0.010729 -0.053610 0.056151 0.007612 0.005747 -0.011439 0.019555 0.057214 -0.025542 0.002726 0.022816 1.777723 1.506214 0.056879 0.137565 1.614124 -0.076102 2.212831 -0.000057 17 H 0.321350 5.056148 16.011408 0.134691 0.998897 0.70684916E+01 0.67580434E+02 1.675602 1.576093 -1.032582 2.403001 0.998065 3.414377 9.572084 0.486120 1.317857 -0.700598 0.020654 -0.001107 0.039298 0.044409 0.008611 0.001227 -0.012382 0.014781 0.044197 -0.022493 0.003068 0.019425 1.711014 1.854919 0.050777 0.511549 1.316750 0.060814 1.961374 0.000338 18 H 7.091415 4.165970 16.052546 0.129464 1.086816 0.76994421E+01 0.74771421E+02 1.746251 1.627290 -0.879605 2.476730 0.999305 3.322182 9.211708 0.489021 1.289740 -0.708453 -0.020177 -0.018975 0.038869 0.047728 0.005048 0.004890 -0.012349 0.011729 0.049285 -0.020701 -0.000479 0.021180 1.784345 1.751842 0.189986 -0.453113 1.525557 -0.248450 2.075636 0.000266 19 H 7.316812 3.395920 9.844076 0.120597 1.261257 0.99157285E+01 0.10257897E+03 1.910483 1.828220 -1.440366 2.196487 0.993812 3.740215 10.703174 0.468392 1.264047 -0.712041 0.001811 0.036829 0.009231 0.038011 -0.000596 0.002330 0.005177 -0.023238 -0.015559 -0.010474 -0.005033 0.015507 1.929494 1.630439 0.105777 -0.042854 2.250257 0.311166 1.907788 0.000316 20 H 7.928734 0.429688 7.218075 0.115392 0.955877 0.70339780E+01 0.67807438E+02 1.683087 1.613470 -1.171950 2.327997 0.995094 3.676242 10.673993 0.457802 1.387881 -0.685069 0.015994 -0.014009 -0.031602 0.038089 0.001315 -0.008597 0.008902 -0.011903 0.017889 -0.014448 -0.000548 0.014996 1.711818 1.648359 -0.088718 -0.254037 1.491175 0.170930 1.995919 0.000184 21 H 6.675924 14.416876 8.519077 0.099242 0.977166 0.71576993E+01 0.68844154E+02 1.662467 1.592098 -0.947135 2.417769 0.997650 3.635550 10.318292 0.479529 1.327998 -0.697266 -0.008884 -0.033630 -0.011291 0.036570 0.009454 -0.012598 0.005355 -0.018477 0.001594 -0.021855 0.008902 0.012953 1.683801 1.408102 0.164581 0.064568 2.113175 0.200207 1.530128 0.000163 22 H 5.911927 15.122242 10.594852 0.112988 1.004226 0.74750146E+01 0.73529014E+02 1.762597 1.679894 -1.369329 2.227271 0.992784 3.933982 11.727915 0.439822 1.415738 -0.678280 -0.017184 -0.025747 0.021942 0.037943 0.004876 -0.006204 -0.001779 -0.011179 -0.008032 -0.010117 0.000030 0.010086 1.799073 1.737002 0.317543 -0.217636 1.936419 -0.306024 1.723799 -0.000077 23 H 6.925762 4.752749 5.692526 0.112160 1.174645 0.89148186E+01 0.89674067E+02 1.829685 1.744533 -0.872915 2.470986 0.999069 3.458835 9.714272 0.475636 1.280198 -0.710809 0.007599 0.010232 0.051807 0.053352 -0.011885 0.000235 0.007287 0.012564 0.046119 -0.022220 0.004720 0.017500 1.834470 1.534551 -0.051827 0.091510 1.517129 -0.039864 2.451729 0.000118 24 H 8.066326 3.588433 2.151195 0.125461 1.138909 0.81139070E+01 0.78897395E+02 1.729494 1.617701 -0.821648 2.501750 0.999554 3.175552 8.476881 0.520806 1.209478 -0.728490 0.026618 -0.016296 -0.038350 0.049445 -0.012084 -0.001882 0.009081 0.015715 0.051895 -0.024305 0.003484 0.020821 1.756465 1.819244 -0.189115 -0.443445 1.475584 0.188765 1.974568 0.000199 25 H 5.789723 4.504792 1.924934 0.137035 0.978749 0.67963725E+01 0.64617361E+02 1.676601 1.562031 -1.100976 2.370874 0.997245 3.479555 9.863218 0.478521 1.346274 -0.693924 -0.017050 -0.000506 -0.041415 0.044791 -0.012206 -0.001622 0.006000 0.022539 0.041994 -0.024233 0.007519 0.016714 1.724334 1.680535 -0.094960 0.461560 1.355119 -0.143246 2.137349 0.000343 26 H 4.308800 5.128533 5.137158 0.106712 1.180519 0.91639319E+01 0.93455852E+02 1.878935 1.789541 -1.128277 2.334285 0.994376 3.764362 10.886402 0.458299 1.310487 -0.701836 -0.018181 -0.001981 0.028237 0.033642 -0.003830 -0.006337 0.001345 0.008470 -0.000088 -0.006097 -0.003786 0.009882 1.939159 1.691996 0.241125 -0.345152 1.996172 -0.571466 2.129310 -0.000047 27 H 3.993787 5.331826 3.616751 0.110154 0.919172 0.69544967E+01 0.67066745E+02 1.663092 1.616912 -1.200114 2.306332 0.993438 3.813336 11.191295 0.450533 1.409737 -0.680203 -0.027100 0.000581 -0.022818 0.035432 -0.001332 0.000812 0.008987 0.008417 0.001271 -0.011461 0.004144 0.007318 1.687403 1.939170 0.061968 0.434493 1.421967 -0.013472 1.701072 0.000092 28 H 5.209484 7.173786 5.337707 0.105769 1.024354 0.79808694E+01 0.76343432E+02 1.529493 1.532718 -0.594194 2.579244 0.999966 3.146703 8.004824 0.580068 1.103839 -0.754506 0.016166 0.002670 0.021630 0.027136 0.005294 0.003943 -0.002435 0.001994 0.013015 -0.009019 0.002612 0.006407 1.504459 1.349628 0.038414 0.226630 1.430967 0.048844 1.732782 0.000004 29 H 3.908697 7.395560 4.494370 0.116905 1.103947 0.87123781E+01 0.87043310E+02 1.742178 1.706684 -0.894918 2.446097 0.997241 3.528708 9.842606 0.488998 1.253720 -0.715292 -0.025737 0.008388 -0.004007 0.027364 -0.000694 -0.003947 -0.001361 0.002416 -0.010667 -0.005778 0.000937 0.004841 1.751883 2.084874 -0.359749 0.029416 1.814920 -0.049116 1.355854 0.000037 30 H 5.220346 7.463325 2.530012 0.109835 0.894391 0.71220293E+01 0.68468966E+02 1.575909 1.593496 -0.882259 2.449844 0.996704 3.632594 10.333786 0.476526 1.336995 -0.695547 -0.018020 -0.006343 -0.022136 0.029240 0.005956 0.005785 0.001161 -0.003197 0.014193 -0.009696 0.000474 0.009222 1.558666 1.436570 0.045249 0.198947 1.442831 0.065116 1.796596 -0.000003 31 H 6.511176 7.304694 3.405917 0.118701 0.963090 0.74045724E+01 0.71342236E+02 1.618412 1.595906 -0.716069 2.534285 0.999227 3.432603 9.538320 0.492848 1.289870 -0.707115 0.029925 -0.009334 0.006852 0.032087 -0.002216 0.000505 0.000282 0.015826 -0.018807 -0.006375 -0.004989 0.011364 1.629986 1.950099 -0.299178 -0.048000 1.629097 -0.072026 1.310762 0.000021 32 H 5.828647 9.419252 4.492656 0.109464 1.136062 0.91731197E+01 0.93179396E+02 1.806144 1.774294 -0.936406 2.426901 0.996670 3.629916 10.333536 0.468531 1.286961 -0.708000 0.009973 -0.002858 0.030836 0.032535 -0.008159 0.002683 -0.001700 0.012372 0.005602 -0.011182 0.000714 0.010467 1.814858 1.525446 0.098856 0.167147 1.793982 0.299638 2.125147 -0.000013 33 H 6.447811 9.540919 3.056240 0.113445 0.998853 0.75539477E+01 0.74317553E+02 1.749312 1.677946 -1.269083 2.269154 0.993055 3.901700 11.539404 0.445426 1.397697 -0.682136 0.031795 0.003324 -0.016786 0.036107 -0.002844 0.001400 -0.010713 0.010415 -0.000425 -0.013738 0.003645 0.010093 1.786687 2.103749 0.272755 -0.402498 1.630435 -0.071528 1.625877 0.000132 34 H 3.230694 9.839699 4.694920 0.117488 1.154142 0.87318048E+01 0.86988575E+02 1.783283 1.708930 -0.847892 2.487425 0.999439 3.324616 9.157432 0.490199 1.254226 -0.717666 -0.012797 -0.010728 0.053611 0.056152 -0.007612 -0.005747 -0.011439 0.019555 0.057215 -0.025542 0.002726 0.022817 1.777731 1.506219 -0.056879 -0.137566 1.614129 -0.076103 2.212843 -0.000055 35 H 4.847400 10.344852 1.129592 0.134686 0.998899 0.70685047E+01 0.67580570E+02 1.675603 1.576094 -1.032566 2.403006 0.998065 3.414380 9.572084 0.486121 1.317855 -0.700598 0.020653 0.001108 -0.039298 0.044409 -0.008611 -0.001227 -0.012382 0.014781 0.044198 -0.022494 0.003069 0.019425 1.711014 1.854919 -0.050777 -0.511548 1.316750 0.060814 1.961374 0.000338 36 H 2.565365 11.235029 1.088453 0.129460 1.086819 0.76994674E+01 0.74771719E+02 1.746254 1.627293 -0.879601 2.476731 0.999305 3.322187 9.211721 0.489021 1.289740 -0.708453 -0.020177 0.018975 -0.038868 0.047727 -0.005048 -0.004890 -0.012349 0.011729 0.049285 -0.020701 -0.000479 0.021180 1.784348 1.751845 -0.189985 0.453114 1.525558 -0.248449 2.075640 0.000266 37 H 2.790762 12.005079 7.296924 0.120592 1.261237 0.99155305E+01 0.10257645E+03 1.910471 1.828208 -1.440343 2.196501 0.993812 3.740173 10.703043 0.468390 1.264057 -0.712039 0.001811 -0.036830 -0.009231 0.038012 0.000595 -0.002331 0.005177 -0.023238 -0.015561 -0.010475 -0.005033 0.015508 1.929482 1.630428 -0.105776 0.042852 2.250244 0.311164 1.907774 0.000320 38 H 3.402684 14.971312 9.922925 0.115388 0.955896 0.70341557E+01 0.67809567E+02 1.683106 1.613488 -1.171958 2.327989 0.995093 3.676291 10.674162 0.457801 1.387876 -0.685069 0.015993 0.014008 0.031602 0.038088 -0.001315 0.008597 0.008902 -0.011903 0.017889 -0.014448 -0.000548 0.014996 1.711838 1.648378 0.088719 0.254042 1.491192 0.170933 1.995943 0.000184 39 H 2.149874 0.984124 8.621923 0.099235 0.977181 0.71578374E+01 0.68845788E+02 1.662481 1.592110 -0.947128 2.417768 0.997650 3.635587 10.318407 0.479529 1.327993 -0.697267 -0.008884 0.033629 0.011291 0.036569 -0.009454 0.012598 0.005355 -0.018477 0.001596 -0.021855 0.008902 0.012953 1.683815 1.408112 -0.164583 -0.064568 2.113194 0.200209 1.530140 0.000162 40 H 1.385877 0.278758 6.546148 0.112984 1.004232 0.74750668E+01 0.73529658E+02 1.762604 1.679900 -1.369331 2.227268 0.992783 3.933999 11.727977 0.439821 1.415738 -0.678280 -0.017184 0.025747 -0.021942 0.037942 -0.004875 0.006203 -0.001779 -0.011180 -0.008033 -0.010116 0.000030 0.010086 1.799081 1.737009 -0.317546 0.217638 1.936427 -0.306027 1.723806 -0.000077 41 H 2.399712 2.947751 14.263026 0.112160 1.174629 0.89146627E+01 0.89672136E+02 1.829674 1.744522 -0.872925 2.470986 0.999069 3.458803 9.714173 0.475636 1.280204 -0.710808 0.007599 -0.010230 0.051809 0.053354 0.011885 0.000234 -0.007288 0.012562 0.046120 -0.022220 0.004719 0.017501 1.834458 1.534541 0.051826 0.091510 1.517120 0.039863 2.451714 0.000118 42 H 3.540276 4.112067 10.721695 0.125461 1.138916 0.81139713E+01 0.78898243E+02 1.729507 1.617712 -0.821643 2.501751 0.999554 3.175566 8.476954 0.520801 1.209485 -0.728488 0.026617 0.016298 -0.038349 0.049444 0.012084 -0.001882 -0.009081 0.015716 0.051894 -0.024305 0.003485 0.020821 1.756478 1.819258 0.189117 -0.443450 1.475594 -0.188767 1.974583 0.000200 43 H 1.263673 3.195707 10.495434 0.137037 0.978771 0.67965642E+01 0.64619611E+02 1.676620 1.562048 -1.100975 2.370870 0.997245 3.479601 9.863367 0.478521 1.346265 -0.693926 -0.017049 0.000506 -0.041414 0.044789 0.012207 -0.001623 -0.006000 0.022539 0.041994 -0.024233 0.007519 0.016714 1.724354 1.680554 0.094962 0.461567 1.355133 0.143249 2.137375 0.000343 44 H 8.834850 2.571967 13.707658 0.106722 1.180504 0.91637738E+01 0.93453748E+02 1.878910 1.789519 -1.128286 2.334284 0.994376 3.764318 10.886212 0.458305 1.310477 -0.701838 -0.018181 0.001982 0.028238 0.033643 0.003831 -0.006337 -0.001346 0.008469 -0.000087 -0.006096 -0.003786 0.009882 1.939133 1.691974 -0.241119 -0.345145 1.996143 0.571454 2.129282 -0.000047 45 H 8.519837 2.368674 12.187251 0.110153 0.919179 0.69545648E+01 0.67067541E+02 1.663097 1.616917 -1.200106 2.306333 0.993438 3.813352 11.191340 0.450534 1.409732 -0.680204 -0.027099 -0.000581 -0.022817 0.035431 0.001332 0.000812 -0.008987 0.008417 0.001271 -0.011461 0.004144 0.007317 1.687408 1.939177 -0.061968 0.434494 1.421972 0.013473 1.701075 0.000092 46 H 0.683434 0.526714 13.908207 0.105790 1.024289 0.79801790E+01 0.76334982E+02 1.529407 1.532635 -0.594192 2.579251 0.999966 3.146593 8.004381 0.580095 1.103814 -0.754513 0.016166 -0.002670 0.021632 0.027137 -0.005294 0.003944 0.002435 0.001994 0.013021 -0.009020 0.002611 0.006409 1.504376 1.349560 -0.038411 0.226610 1.430890 -0.048839 1.732678 0.000002 47 H 8.434747 0.304940 13.064870 0.116912 1.103941 0.87123044E+01 0.87042238E+02 1.742156 1.706664 -0.894910 2.446100 0.997241 3.528684 9.842464 0.489007 1.253702 -0.715296 -0.025735 -0.008388 -0.004005 0.027362 0.000693 -0.003947 0.001361 0.002415 -0.010664 -0.005778 0.000936 0.004841 1.751860 2.084843 0.359741 0.029412 1.814899 0.049113 1.355840 0.000037 48 H 0.694296 0.237175 11.100512 0.109834 0.894397 0.71220962E+01 0.68469758E+02 1.575915 1.593502 -0.882257 2.449843 0.996704 3.632612 10.333843 0.476526 1.336992 -0.695548 -0.018020 0.006342 -0.022136 0.029239 -0.005957 0.005785 -0.001161 -0.003198 0.014193 -0.009696 0.000475 0.009222 1.558671 1.436576 -0.045250 0.198948 1.442837 -0.065116 1.796601 -0.000002 49 H 1.985126 0.395806 11.976417 0.118703 0.963095 0.74046273E+01 0.71342895E+02 1.618417 1.595911 -0.716073 2.534282 0.999227 3.432613 9.538356 0.492848 1.289869 -0.707115 0.029925 0.009334 0.006852 0.032087 0.002216 0.000505 -0.000282 0.015825 -0.018806 -0.006375 -0.004989 0.011363 1.629991 1.950105 0.299179 -0.047999 1.629103 0.072026 1.310765 0.000021 50 H 1.302597 13.682248 13.063156 0.109469 1.136050 0.91729881E+01 0.93177730E+02 1.806133 1.774282 -0.936409 2.426903 0.996671 3.629883 10.333426 0.468532 1.286963 -0.708000 0.009973 0.002858 0.030837 0.032536 0.008160 0.002683 0.001701 0.012372 0.005604 -0.011182 0.000715 0.010467 1.814846 1.525437 -0.098855 0.167145 1.793970 -0.299636 2.125132 -0.000014 51 H 1.921761 13.560580 11.626740 0.113446 0.998850 0.75539145E+01 0.74317140E+02 1.749307 1.677942 -1.269078 2.269157 0.993055 3.901690 11.539365 0.445427 1.397697 -0.682136 0.031795 -0.003324 -0.016786 0.036107 0.002844 0.001400 0.010713 0.010416 -0.000425 -0.013738 0.003645 0.010093 1.786683 2.103743 -0.272755 -0.402495 1.630432 0.071528 1.625872 0.000133 52 H 7.756744 13.261801 13.265420 0.117495 1.154128 0.87316739E+01 0.86986959E+02 1.783270 1.708918 -0.847885 2.487431 0.999439 3.324589 9.157346 0.490200 1.254228 -0.717665 -0.012796 0.010727 0.053613 0.056153 0.007612 -0.005747 0.011439 0.019555 0.057216 -0.025542 0.002726 0.022817 1.777718 1.506209 0.056878 -0.137564 1.614118 0.076102 2.212826 -0.000057 53 H 0.321350 12.756648 9.700092 0.134685 0.998892 0.70684434E+01 0.67579828E+02 1.675596 1.576087 -1.032558 2.403011 0.998065 3.414363 9.572021 0.486122 1.317856 -0.700598 0.020654 -0.001109 -0.039298 0.044409 0.008611 -0.001228 0.012382 0.014780 0.044197 -0.022494 0.003069 0.019425 1.711007 1.854911 0.050777 -0.511545 1.316745 -0.060814 1.961365 0.000340 54 H 7.091415 11.866470 9.658953 0.129460 1.086818 0.76994584E+01 0.74771625E+02 1.746254 1.627294 -0.879591 2.476735 0.999305 3.322185 9.211721 0.489020 1.289742 -0.708453 -0.020175 -0.018977 -0.038868 0.047727 0.005048 -0.004890 0.012348 0.011730 0.049286 -0.020701 -0.000479 0.021181 1.784348 1.751845 0.189985 0.453114 1.525559 0.248450 2.075640 0.000269 55 H 7.316812 11.096420 15.867424 0.120585 1.261264 0.99158059E+01 0.10258004E+03 1.910500 1.828234 -1.440364 2.196489 0.993811 3.740228 10.703247 0.468387 1.264057 -0.712039 0.001812 0.036830 -0.009230 0.038012 -0.000596 -0.002330 -0.005178 -0.023236 -0.015559 -0.010474 -0.005033 0.015507 1.929511 1.630450 0.105779 0.042854 2.250280 -0.311171 1.907803 0.000317 56 H 7.928734 8.130188 1.352425 0.115388 0.955887 0.70340666E+01 0.67808492E+02 1.683096 1.613479 -1.171954 2.327992 0.995093 3.676266 10.674072 0.457801 1.387878 -0.685069 0.015994 -0.014009 0.031602 0.038089 0.001315 0.008597 -0.008902 -0.011902 0.017889 -0.014448 -0.000548 0.014996 1.711828 1.648369 -0.088719 0.254040 1.491183 -0.170932 1.995931 0.000183 57 H 6.675924 6.716376 0.051423 0.099235 0.977171 0.71577375E+01 0.68844548E+02 1.662466 1.592097 -0.947108 2.417779 0.997650 3.635552 10.318267 0.479532 1.327990 -0.697268 -0.008885 -0.033629 0.011291 0.036570 0.009454 0.012598 -0.005355 -0.018477 0.001595 -0.021855 0.008902 0.012953 1.683801 1.408101 0.164581 -0.064568 2.113174 -0.200207 1.530127 0.000162 58 H 5.911927 7.421742 15.116648 0.112982 1.004236 0.74751093E+01 0.73530155E+02 1.762607 1.679902 -1.369322 2.227271 0.992784 3.934007 11.727994 0.439821 1.415735 -0.678280 -0.017185 -0.025747 -0.021941 0.037943 0.004875 0.006203 0.001779 -0.011180 -0.008032 -0.010117 0.000030 0.010086 1.799084 1.737012 0.317547 0.217638 1.936431 0.306027 1.723809 -0.000077 59 H 6.925762 12.453249 2.877974 0.112154 1.174642 0.89147936E+01 0.89673813E+02 1.829691 1.744538 -0.872930 2.470982 0.999069 3.458827 9.714271 0.475632 1.280208 -0.710807 0.007598 0.010231 -0.051809 0.053353 -0.011885 -0.000235 -0.007287 0.012563 0.046120 -0.022220 0.004719 0.017501 1.834476 1.534554 -0.051827 -0.091511 1.517133 0.039864 2.451741 0.000117 60 H 8.066326 11.288933 6.419304 0.125444 1.138926 0.81140496E+01 0.78899161E+02 1.729517 1.617721 -0.821658 2.501744 0.999554 3.175576 8.476977 0.520799 1.209486 -0.728489 0.026618 -0.016298 0.038350 0.049445 -0.012085 0.001882 -0.009081 0.015715 0.051894 -0.024305 0.003485 0.020821 1.756490 1.819271 -0.189119 0.443455 1.475602 -0.188770 1.974596 0.000205 61 H 5.789723 12.205292 6.645566 0.137032 0.978772 0.67965706E+01 0.64619670E+02 1.676620 1.562048 -1.100969 2.370871 0.997245 3.479599 9.863353 0.478521 1.346264 -0.693926 -0.017050 -0.000507 0.041414 0.044789 -0.012206 0.001623 -0.006000 0.022539 0.041994 -0.024233 0.007519 0.016715 1.724354 1.680554 -0.094962 -0.461566 1.355134 0.143249 2.137374 0.000345 62 H 4.308800 12.829033 3.433342 0.106714 1.180510 0.91638281E+01 0.93454466E+02 1.878920 1.789527 -1.128293 2.334281 0.994376 3.764331 10.886269 0.458302 1.310482 -0.701838 -0.018181 -0.001982 -0.028238 0.033643 -0.003831 0.006337 -0.001346 0.008469 -0.000088 -0.006096 -0.003786 0.009882 1.939144 1.691982 0.241121 0.345148 1.996155 0.571460 2.129295 -0.000046 63 H 3.993787 13.032326 4.953749 0.110150 0.919184 0.69546143E+01 0.67068137E+02 1.663103 1.616923 -1.200114 2.306329 0.993438 3.813364 11.191385 0.450533 1.409732 -0.680204 -0.027099 0.000580 0.022817 0.035431 -0.001332 -0.000812 -0.008987 0.008417 0.001271 -0.011461 0.004144 0.007318 1.687415 1.939185 0.061968 -0.434497 1.421977 0.013473 1.701083 0.000093 64 H 5.209484 14.874286 3.232793 0.105784 1.024299 0.79802828E+01 0.76336221E+02 1.529418 1.532645 -0.594191 2.579250 0.999966 3.146611 8.004439 0.580093 1.103815 -0.754512 0.016166 0.002668 -0.021632 0.027137 0.005294 -0.003943 0.002435 0.001994 0.013022 -0.009020 0.002612 0.006408 1.504386 1.349568 0.038411 -0.226613 1.430899 -0.048840 1.732691 0.000001 65 H 3.908697 15.096060 4.076130 0.116906 1.103945 0.87123435E+01 0.87042728E+02 1.742162 1.706669 -0.894910 2.446100 0.997241 3.528691 9.842490 0.489005 1.253704 -0.715296 -0.025736 0.008387 0.004005 0.027363 -0.000693 0.003947 0.001362 0.002416 -0.010664 -0.005778 0.000936 0.004842 1.751866 2.084851 -0.359743 -0.029413 1.814904 0.049114 1.355844 0.000037 66 H 5.220346 15.163825 6.040488 0.109834 0.894401 0.71221404E+01 0.68470298E+02 1.575920 1.593507 -0.882262 2.449840 0.996703 3.632625 10.333893 0.476525 1.336992 -0.695548 -0.018020 -0.006343 0.022135 0.029239 0.005956 -0.005785 -0.001161 -0.003198 0.014192 -0.009696 0.000474 0.009222 1.558676 1.436580 0.045250 -0.198949 1.442841 -0.065116 1.796608 -0.000002 67 H 6.511176 15.005194 5.164583 0.118703 0.963093 0.74046048E+01 0.71342669E+02 1.618419 1.595913 -0.716083 2.534279 0.999227 3.432612 9.538372 0.492846 1.289875 -0.707114 0.029925 -0.009336 -0.006853 0.032088 -0.002216 -0.000505 -0.000282 0.015825 -0.018806 -0.006375 -0.004989 0.011364 1.629993 1.950108 -0.299180 0.047999 1.629105 0.072026 1.310767 0.000022 68 H 5.828647 1.718752 4.077844 0.109475 1.136049 0.91729759E+01 0.93177570E+02 1.806129 1.774279 -0.936406 2.426904 0.996671 3.629884 10.333425 0.468533 1.286960 -0.708000 0.009973 -0.002859 -0.030837 0.032536 -0.008160 -0.002683 0.001701 0.012372 0.005604 -0.011182 0.000715 0.010467 1.814843 1.525435 0.098855 -0.167145 1.793966 -0.299634 2.125128 -0.000015 69 H 6.447811 1.840419 5.514260 0.113447 0.998856 0.75539749E+01 0.74317882E+02 1.749313 1.677947 -1.269081 2.269154 0.993054 3.901707 11.539426 0.445426 1.397695 -0.682136 0.031795 0.003324 0.016785 0.036107 -0.002844 -0.001400 0.010713 0.010416 -0.000425 -0.013738 0.003645 0.010093 1.786689 2.103751 0.272756 0.402497 1.630437 0.071528 1.625878 0.000132 70 H 3.230694 2.139199 3.875580 0.117502 1.154114 0.87315396E+01 0.86985262E+02 1.783252 1.708902 -0.847875 2.487437 0.999439 3.324567 9.157258 0.490203 1.254223 -0.717666 -0.012797 -0.010727 -0.053612 0.056153 -0.007611 0.005747 0.011439 0.019554 0.057216 -0.025542 0.002725 0.022817 1.777700 1.506195 -0.056877 0.137562 1.614103 0.076101 2.212802 -0.000058 71 H 4.847400 2.644352 7.440908 0.134693 0.998905 0.70685649E+01 0.67581282E+02 1.675606 1.576097 -1.032558 2.403008 0.998065 3.414396 9.572135 0.486122 1.317850 -0.700599 0.020653 0.001108 0.039297 0.044408 -0.008611 0.001227 0.012382 0.014781 0.044197 -0.022494 0.003069 0.019425 1.711018 1.854923 -0.050777 0.511549 1.316753 -0.060814 1.961378 0.000337 72 H 2.565365 3.534529 7.482046 0.129467 1.086824 0.76995097E+01 0.74772212E+02 1.746254 1.627293 -0.879591 2.476733 0.999305 3.322199 9.211751 0.489023 1.289733 -0.708454 -0.020176 0.018976 0.038867 0.047726 -0.005048 0.004890 0.012348 0.011729 0.049283 -0.020701 -0.000479 0.021180 1.784347 1.751845 -0.189985 -0.453114 1.525559 0.248449 2.075638 0.000265 73 H 2.790762 4.304580 1.273576 0.120576 1.261291 0.99160697E+01 0.10258339E+03 1.910521 1.828254 -1.440393 2.196471 0.993811 3.740278 10.703402 0.468386 1.264051 -0.712040 0.001812 -0.036829 0.009230 0.038011 0.000596 0.002329 -0.005177 -0.023237 -0.015558 -0.010473 -0.005034 0.015507 1.929533 1.630467 -0.105781 -0.042856 2.250306 -0.311177 1.907827 0.000316 74 H 3.402684 7.270812 15.788575 0.115384 0.955898 0.70341679E+01 0.67809706E+02 1.683108 1.613489 -1.171953 2.327990 0.995093 3.676294 10.674168 0.457800 1.387876 -0.685070 0.015994 0.014008 -0.031601 0.038088 -0.001315 -0.008597 -0.008902 -0.011903 0.017888 -0.014448 -0.000548 0.014996 1.711840 1.648380 0.088719 -0.254042 1.491193 -0.170933 1.995946 0.000183 75 H 2.149874 8.684624 17.089577 0.099234 0.977177 0.71577994E+01 0.68845323E+02 1.662476 1.592106 -0.947125 2.417770 0.997650 3.635575 10.318361 0.479530 1.327993 -0.697267 -0.008884 0.033629 -0.011291 0.036570 -0.009454 -0.012598 -0.005355 -0.018478 0.001595 -0.021855 0.008902 0.012953 1.683811 1.408109 -0.164582 0.064568 2.113187 -0.200208 1.530136 0.000162 76 H 1.385877 7.979258 2.024352 0.112981 1.004227 0.74750264E+01 0.73529153E+02 1.762599 1.679896 -1.369323 2.227272 0.992784 3.933991 11.727940 0.439821 1.415739 -0.678280 -0.017184 0.025746 0.021943 0.037943 -0.004875 -0.006204 0.001779 -0.011179 -0.008031 -0.010117 0.000031 0.010086 1.799076 1.737004 -0.317544 -0.217637 1.936421 0.306025 1.723802 -0.000078 77 C 2.399712 10.825363 12.362089 0.091501 23.217216 0.30769877E+03 0.66886918E+04 7.232290 5.972298 0.246646 2.110078 0.997835 25.852618 73.368096 0.648190 0.434699 -1.044401 0.025284 -0.002494 0.039352 0.046841 -0.003080 -0.002377 0.001432 -0.034767 0.065247 -0.028628 0.006605 0.022024 7.928672 9.667440 2.444329 -0.949316 5.387051 -0.795162 8.731525 -0.001238 78 C 3.021591 11.461424 14.302450 -0.049332 27.214330 0.37768527E+03 0.85958544E+04 7.830402 6.467940 0.228404 2.047842 0.999795 28.445547 81.180460 0.647909 0.415368 -1.061973 0.043326 -0.012992 -0.049022 0.066702 0.008107 0.003357 0.022478 0.015552 0.124269 -0.037055 -0.011470 0.048525 8.436107 10.572240 2.284796 0.519104 5.349915 0.153235 9.386166 -0.000020 79 C 1.762444 10.957811 14.432722 -0.123659 28.712728 0.41248901E+03 0.95603173E+04 8.108362 6.746648 0.495377 2.141407 0.999583 28.625167 81.410752 0.638633 0.413804 -1.067070 -0.021264 -0.025468 -0.033500 0.047149 0.027732 0.001738 0.030991 0.053699 0.148604 -0.069984 0.010085 0.059899 8.760543 10.298204 2.460212 -1.785170 5.694288 -0.606603 10.289139 0.002477 80 C 0.121298 9.892062 12.830038 -0.091448 25.724895 0.37586186E+03 0.85821447E+04 7.767807 6.543068 -0.192964 1.962375 0.995880 27.711171 80.373667 0.628019 0.427136 -1.049896 0.068299 -0.055716 0.013258 0.089134 0.034120 0.024053 0.019000 0.069392 -0.038620 -0.045250 -0.020920 0.066170 8.665242 9.130827 1.063358 0.366376 11.020961 -1.249598 5.843938 0.000694 81 C 0.267037 8.404326 12.660343 -0.198977 24.415924 0.39474246E+03 0.90765763E+04 7.352584 6.584359 0.096785 2.028812 0.999078 28.631227 81.916080 0.646775 0.411855 -1.065080 0.033299 0.045567 0.067893 0.088287 -0.032405 0.014125 -0.017413 -0.032478 -0.031002 -0.031646 -0.018022 0.049669 7.889575 6.191637 -0.135378 0.432648 11.548878 -1.499481 5.928209 -0.000073 82 C 1.086252 7.732842 13.747082 -0.203423 26.032297 0.43645268E+03 0.10306094E+05 7.757812 6.993811 -0.010048 1.991945 0.998704 29.304648 85.376843 0.617202 0.420264 -1.058145 -0.037352 -0.040789 -0.075198 0.093347 -0.036109 -0.005333 -0.006604 -0.033054 -0.057636 -0.034402 -0.015021 0.049423 8.385011 6.563881 0.025459 0.659485 12.231315 -1.410483 6.359839 -0.000100 83 C 1.163195 6.197362 13.584242 -0.101094 25.623576 0.38439614E+03 0.88277454E+04 7.746754 6.622392 -0.262668 1.936784 0.995971 28.017045 81.535520 0.623381 0.427841 -1.049305 -0.059952 0.056156 0.029425 0.087256 0.041749 -0.032552 -0.029413 0.066462 -0.046566 -0.052675 -0.027251 0.079926 8.555760 8.719052 0.923660 -0.444584 11.104669 0.154800 5.843560 0.000789 84 C 7.868085 5.325666 13.339126 0.075883 23.338753 0.32071391E+03 0.70241410E+04 7.177564 6.049425 0.375035 2.141997 0.999053 26.068148 73.569706 0.653565 0.427899 -1.051518 -0.012436 -0.013467 0.036071 0.040462 0.001900 0.007862 0.003652 -0.026700 0.090543 -0.029548 -0.002117 0.031666 7.755634 9.627059 2.450954 0.608904 5.822244 -0.123906 7.817600 -0.002090 85 C 8.771485 5.053068 15.303485 -0.116136 27.600412 0.40417318E+03 0.93356615E+04 7.914647 6.701427 0.383871 2.107021 0.999194 28.611066 81.678467 0.636400 0.416676 -1.063440 0.015011 0.041203 -0.030260 0.053280 0.023320 0.007183 -0.035654 0.040234 0.139939 -0.065405 0.006342 0.059063 8.430987 10.724235 1.877676 1.394481 5.361660 -0.284512 9.207067 0.002232 86 C 7.510527 4.560236 15.322340 -0.043536 27.609672 0.39219629E+03 0.90313937E+04 8.013921 6.670938 0.117661 2.020127 0.999593 28.599615 82.719228 0.625105 0.425502 -1.053168 -0.056690 0.015411 -0.049784 0.077005 0.005548 0.011272 -0.017366 0.016099 0.111987 -0.034101 -0.009353 0.043454 8.601626 10.631277 2.160722 -1.080212 5.669054 -0.682591 9.504546 0.000748 87 C 6.507555 1.649447 10.408015 -0.024380 35.495095 0.44628133E+03 0.10505323E+05 9.369252 7.018805 0.091299 2.031435 0.999435 27.455506 77.629502 0.628574 0.413951 -1.071427 0.013868 -0.012355 -0.039654 0.043789 -0.003258 0.003502 -0.008235 -0.011676 -0.017767 -0.010149 -0.003517 0.013666 11.125429 7.833563 0.457776 -4.173282 11.210934 3.250323 14.331791 0.010756 88 C 7.211808 2.507283 9.593818 -0.162002 34.405028 0.46681633E+03 0.11263577E+05 9.363622 7.340477 -0.155051 1.905173 0.999557 31.263044 93.516189 0.586465 0.432846 -1.045372 -0.004950 -0.016966 -0.009131 0.019893 -0.017489 0.031009 0.006585 -0.011684 -0.084264 -0.048973 0.012743 0.036229 10.667603 8.289293 1.127637 -4.648769 8.712823 0.689501 15.000692 0.000224 89 C 7.765797 2.059114 8.404232 -0.029630 37.147095 0.46614412E+03 0.11090933E+05 9.670776 7.186551 0.104928 2.031014 0.999385 27.804777 78.990835 0.619593 0.415482 -1.070638 -0.017399 -0.027034 0.031596 0.045077 0.000555 -0.001129 0.011265 -0.007566 -0.000047 -0.009785 -0.003533 0.013317 11.540161 9.071325 2.631741 -5.208112 10.704991 -1.271731 14.844165 0.009346 90 C 7.565745 0.736168 8.016846 -0.123767 30.653606 0.45794356E+03 0.10984805E+05 8.696588 7.297784 -0.104314 1.940541 0.998967 30.167753 89.660296 0.585497 0.436115 -1.044529 -0.002850 0.003694 0.023389 0.023850 -0.013693 0.001473 0.015027 0.029749 0.055069 -0.033500 0.009837 0.023663 9.332153 7.611212 2.099481 -2.712309 10.419362 -0.671195 9.965884 -0.001559 91 C 6.839767 15.287033 8.803618 -0.096320 29.566461 0.43333375E+03 0.10225885E+05 8.384719 7.013522 0.128988 2.017740 0.999657 29.363509 85.843201 0.609743 0.425678 -1.053550 0.001339 0.026410 0.008736 0.027849 0.012454 -0.010383 0.012530 -0.029111 -0.008903 -0.026597 0.002913 0.023683 9.008152 6.894071 1.736854 -2.583649 9.653076 -0.004828 10.477309 0.000885 92 C 6.346427 0.317261 10.030913 -0.105475 31.084516 0.46433122E+03 0.11188596E+05 8.842794 7.390112 -0.177331 1.920186 0.998600 30.178107 90.208269 0.576306 0.441068 -1.040474 0.012309 0.012420 -0.015364 0.023277 0.008078 0.006669 -0.018052 0.027094 -0.042187 -0.030789 0.007880 0.022910 9.571730 6.806902 1.224252 -2.174512 11.341662 1.696122 10.566626 0.000009 93 C 5.939988 2.134579 11.709017 0.568960 22.616751 0.26707807E+03 0.56396486E+04 7.469130 5.852779 -0.215830 1.977197 0.999029 23.195992 66.246649 0.603080 0.480969 -1.011847 -0.023653 0.040329 0.043092 0.063584 -0.004756 0.060614 -0.003978 0.104513 -0.112044 -0.064573 -0.033760 0.098333 8.636190 6.370813 -0.705913 -2.854715 9.367083 3.017253 10.170673 0.001042 94 C 8.564192 2.993954 7.504330 0.570724 22.504854 0.26174516E+03 0.55020623E+04 7.438432 5.800046 -0.021332 2.044036 0.999582 23.079804 65.876082 0.604566 0.481965 -1.010805 0.036964 0.020467 -0.049268 0.064905 -0.068719 0.032961 -0.011634 0.081505 -0.095452 -0.065450 -0.039048 0.104498 8.478693 6.886442 2.322566 -2.683358 7.808871 -1.295972 10.740765 0.001712 95 C 6.925762 4.575637 4.778911 0.091500 23.217307 0.30770037E+03 0.66887334E+04 7.232301 5.972309 0.246634 2.110073 0.997835 25.852685 73.368263 0.648190 0.434698 -1.044401 0.025286 0.002496 -0.039352 0.046842 0.003081 0.002379 0.001431 -0.034767 0.065244 -0.028629 0.006606 0.022023 7.928685 9.667472 -2.444335 0.949319 5.387060 -0.795165 8.731524 -0.001242 96 C 7.547641 3.939576 2.838550 -0.049331 27.214435 0.37768720E+03 0.85959087E+04 7.830418 6.467954 0.228405 2.047841 0.999795 28.445616 81.180680 0.647908 0.415368 -1.061973 0.043329 0.012996 0.049023 0.066705 -0.008106 -0.003358 0.022478 0.015551 0.124260 -0.037053 -0.011469 0.048522 8.436124 10.572273 -2.284797 -0.519096 5.349920 0.153233 9.386179 -0.000022 97 C 6.288494 4.443188 2.708278 -0.123658 28.712729 0.41248904E+03 0.95603176E+04 8.108357 6.746644 0.495378 2.141408 0.999583 28.625179 81.410770 0.638634 0.413804 -1.067070 -0.021264 0.025471 0.033501 0.047151 -0.027732 -0.001736 0.030991 0.053703 0.148598 -0.069985 0.010088 0.059897 8.760538 10.298205 -2.460206 1.785175 5.694278 -0.606598 10.289133 0.002475 98 C 4.647348 5.508938 4.310961 -0.091450 25.725013 0.37586400E+03 0.85822066E+04 7.767833 6.543090 -0.192971 1.962371 0.995880 27.711255 80.373996 0.628017 0.427136 -1.049896 0.068297 0.055716 -0.013259 0.089133 -0.034121 -0.024055 0.018999 0.069394 -0.038627 -0.045250 -0.020923 0.066172 8.665272 9.130872 -1.063368 -0.366381 11.020992 -1.249602 5.843952 0.000692 99 C 4.793087 6.996674 4.480657 -0.198977 24.415953 0.39474320E+03 0.90765959E+04 7.352592 6.584368 0.096780 2.028810 0.999078 28.631220 81.916026 0.646775 0.411855 -1.065080 0.033297 -0.045566 -0.067895 0.088288 0.032406 -0.014123 -0.017410 -0.032481 -0.031005 -0.031647 -0.018021 0.049668 7.889582 6.191634 0.135384 -0.432650 11.548897 -1.499484 5.928214 -0.000075 100 C 5.612302 7.668158 3.393918 -0.203423 26.032266 0.43645193E+03 0.10306069E+05 7.757796 6.993798 -0.010030 1.991950 0.998704 29.304605 85.376595 0.617204 0.420263 -1.058146 -0.037354 0.040789 0.075199 0.093348 0.036109 0.005334 -0.006604 -0.033048 -0.057637 -0.034402 -0.015021 0.049422 8.384993 6.563865 -0.025458 -0.659478 12.231291 -1.410480 6.359824 -0.000102 101 C 5.689245 9.203638 3.556757 -0.101092 25.623495 0.38439456E+03 0.88276988E+04 7.746734 6.622376 -0.262667 1.936785 0.995971 28.016975 81.535230 0.623382 0.427840 -1.049305 -0.059953 -0.056155 -0.029425 0.087255 -0.041748 0.032551 -0.029412 0.066459 -0.046571 -0.052673 -0.027252 0.079925 8.555736 8.719028 -0.923657 0.444583 11.104633 0.154801 5.843547 0.000789 102 C 3.342035 10.075334 3.801874 0.075889 23.338562 0.32071061E+03 0.70240499E+04 7.177525 6.049394 0.375029 2.141997 0.999053 26.067993 73.569143 0.653567 0.427899 -1.051519 -0.012436 0.013468 -0.036071 0.040462 -0.001899 -0.007862 0.003653 -0.026699 0.090544 -0.029548 -0.002118 0.031666 7.755586 9.626982 -2.450927 -0.608900 5.822207 -0.123910 7.817571 -0.002088 103 C 4.245435 10.347932 1.837515 -0.116142 27.600525 0.40417545E+03 0.93357276E+04 7.914668 6.701446 0.383877 2.107021 0.999194 28.611161 81.678815 0.636399 0.416676 -1.063440 0.015012 -0.041200 0.030261 0.053278 -0.023320 -0.007184 -0.035655 0.040233 0.139943 -0.065405 0.006341 0.059065 8.431008 10.724259 -1.877681 -1.394475 5.361678 -0.284512 9.207086 0.002232 104 C 2.984477 10.840764 1.818660 -0.043540 27.609745 0.39219759E+03 0.90314318E+04 8.013937 6.670950 0.117667 2.020128 0.999593 28.599669 82.719442 0.625105 0.425502 -1.053167 -0.056688 -0.015407 0.049785 0.077003 -0.005548 -0.011272 -0.017367 0.016097 0.111987 -0.034101 -0.009354 0.043454 8.601642 10.631293 -2.160723 1.080216 5.669066 -0.682588 9.504567 0.000748 105 C 1.981505 13.751553 6.732985 -0.024377 35.494853 0.44627816E+03 0.10505229E+05 9.369218 7.018787 0.091290 2.031435 0.999435 27.455367 77.629018 0.628574 0.413952 -1.071426 0.013867 0.012355 0.039654 0.043787 0.003259 -0.003504 -0.008236 -0.011675 -0.017769 -0.010152 -0.003517 0.013668 11.125380 7.833534 -0.457777 4.173263 11.210877 3.250295 14.331727 0.010759 106 C 2.685758 12.893717 7.547182 -0.161996 34.404633 0.46681018E+03 0.11263388E+05 9.363546 7.340426 -0.155039 1.905180 0.999557 31.262759 93.515056 0.586467 0.432846 -1.045373 -0.004953 0.016966 0.009132 0.019894 0.017490 -0.031012 0.006586 -0.011684 -0.084263 -0.048975 0.012745 0.036231 10.667505 8.289215 -1.127627 4.648709 8.712764 0.689497 15.000536 0.000232 107 C 3.239747 13.341886 8.736768 -0.029640 37.147345 0.46614827E+03 0.11091055E+05 9.670807 7.186575 0.104934 2.031014 0.999385 27.804920 78.991290 0.619593 0.415481 -1.070638 -0.017404 0.027035 -0.031596 0.045079 -0.000557 0.001131 0.011264 -0.007571 -0.000047 -0.009784 -0.003534 0.013318 11.540191 9.071344 -2.631752 5.208116 10.705038 -1.271734 14.844192 0.009352 108 C 3.039695 14.664832 9.124154 -0.123771 30.653838 0.45794757E+03 0.10984928E+05 8.696629 7.297814 -0.104318 1.940536 0.998967 30.167962 89.661103 0.585496 0.436115 -1.044529 -0.002855 -0.003696 -0.023389 0.023851 0.013694 -0.001472 0.015028 0.029749 0.055077 -0.033501 0.009835 0.023666 9.332199 7.611247 -2.099495 2.712327 10.419417 -0.671204 9.965933 -0.001557 109 C 2.313717 0.113967 8.337382 -0.096323 29.566583 0.43333558E+03 0.10225940E+05 8.384736 7.013531 0.129001 2.017741 0.999657 29.363609 85.843539 0.609743 0.425677 -1.053551 0.001336 -0.026411 -0.008736 0.027850 -0.012455 0.010381 0.012529 -0.029116 -0.008903 -0.026596 0.002911 0.023685 9.008172 6.894086 -1.736863 2.583661 9.653097 -0.004837 10.477334 0.000885 110 C 1.820377 15.083739 7.110087 -0.105467 31.084262 0.46432627E+03 0.11188446E+05 8.842743 7.390069 -0.177315 1.920193 0.998600 30.177928 90.207553 0.576308 0.441067 -1.040474 0.012308 -0.012421 0.015363 0.023277 -0.008077 -0.006671 -0.018053 0.027098 -0.042186 -0.030791 0.007880 0.022910 9.571673 6.806865 -1.224242 2.174510 11.341578 1.696102 10.566577 0.000010 111 C 1.413938 13.266421 5.431983 0.568961 22.616623 0.26707634E+03 0.56396036E+04 7.469109 5.852765 -0.215837 1.977196 0.999029 23.195906 66.246375 0.603080 0.480970 -1.011846 -0.023654 -0.040330 -0.043092 0.063584 0.004757 -0.060613 -0.003978 0.104514 -0.112039 -0.064571 -0.033761 0.098333 8.636160 6.370792 0.705906 2.854697 9.367062 3.017239 10.170627 0.001043 112 C 4.038142 12.407046 9.636670 0.570728 22.504871 0.26174545E+03 0.55020682E+04 7.438427 5.800044 -0.021310 2.044043 0.999582 23.079778 65.875937 0.604567 0.481964 -1.010805 0.036961 -0.020469 0.049268 0.064903 0.068722 -0.032964 -0.011632 0.081510 -0.095452 -0.065454 -0.039048 0.104502 8.478684 6.886431 -2.322566 2.683348 7.808876 -1.295970 10.740744 0.001717 113 C 2.399712 3.124863 13.349411 0.091511 23.217087 0.30769669E+03 0.66886332E+04 7.232264 5.972279 0.246613 2.110071 0.997835 25.852479 73.367560 0.648191 0.434699 -1.044401 0.025284 -0.002487 -0.039349 0.046839 -0.003081 0.002380 -0.001429 -0.034769 0.065243 -0.028629 0.006607 0.022022 7.928644 9.667409 2.444318 0.949322 5.387031 0.795161 8.731491 -0.001242 114 C 3.021591 3.760924 11.409050 -0.049332 27.214587 0.37768954E+03 0.85959782E+04 7.830453 6.467977 0.228405 2.047840 0.999795 28.445729 81.181174 0.647907 0.415368 -1.061973 0.043325 -0.012988 0.049025 0.066702 0.008108 -0.003358 -0.022478 0.015549 0.124253 -0.037052 -0.011468 0.048520 8.436167 10.572333 2.284817 -0.519092 5.349946 -0.153229 9.386220 -0.000021 115 C 1.762444 3.257311 11.278778 -0.123665 28.713149 0.41249624E+03 0.95605304E+04 8.108436 6.746703 0.495363 2.141398 0.999583 28.625506 81.412008 0.638631 0.413804 -1.067069 -0.021265 -0.025468 0.033503 0.047151 0.027735 -0.001735 -0.030990 0.053701 0.148602 -0.069986 0.010089 0.059897 8.760628 10.298317 2.460242 1.785196 5.694338 0.606615 10.289229 0.002476 116 C 0.121298 2.191562 12.881461 -0.091449 25.725080 0.37586516E+03 0.85822392E+04 7.767849 6.543103 -0.192977 1.962368 0.995880 27.711295 80.374125 0.628016 0.427136 -1.049896 0.068298 -0.055716 -0.013259 0.089133 0.034120 -0.024053 -0.019001 0.069391 -0.038624 -0.045250 -0.020920 0.066170 8.665290 9.130899 1.063379 -0.366380 11.021012 1.249611 5.843959 0.000692 117 C 0.267037 0.703826 13.051157 -0.198981 24.416108 0.39474619E+03 0.90766722E+04 7.352612 6.584389 0.096802 2.028816 0.999078 28.631211 81.915746 0.646775 0.411855 -1.065082 0.033298 0.045565 -0.067893 0.088286 -0.032406 -0.014126 0.017409 -0.032483 -0.030996 -0.031650 -0.018017 0.049667 7.889606 6.191642 -0.135387 -0.432675 11.548972 1.499501 5.928204 -0.000076 118 C 1.086252 0.032342 11.964418 -0.203423 26.032370 0.43645401E+03 0.10306134E+05 7.757827 6.993821 -0.010044 1.991944 0.998704 29.304717 85.377086 0.617201 0.420264 -1.058145 -0.037353 -0.040788 0.075200 0.093349 -0.036110 0.005334 0.006604 -0.033049 -0.057628 -0.034403 -0.015019 0.049422 8.385029 6.563892 0.025462 -0.659475 12.231366 1.410477 6.359830 -0.000100 119 C 1.163195 13.897862 12.127257 -0.101092 25.623491 0.38439422E+03 0.88276880E+04 7.746735 6.622374 -0.262672 1.936784 0.995971 28.016933 81.535063 0.623382 0.427840 -1.049305 -0.059953 0.056153 -0.029424 0.087254 0.041749 0.032550 0.029413 0.066456 -0.046572 -0.052672 -0.027252 0.079924 8.555740 8.719026 0.923659 0.444583 11.104653 -0.154807 5.843542 0.000790 120 C 7.868085 13.026166 12.372374 0.075892 23.338558 0.32071067E+03 0.70240513E+04 7.177525 6.049396 0.375025 2.141996 0.999053 26.067984 73.569114 0.653567 0.427900 -1.051518 -0.012432 -0.013476 -0.036068 0.040461 0.001900 -0.007861 -0.003654 -0.026698 0.090549 -0.029548 -0.002120 0.031668 7.755587 9.626987 2.450929 -0.608901 5.822210 0.123905 7.817565 -0.002089 121 C 8.771485 12.753568 10.408015 -0.116138 27.600355 0.40417235E+03 0.93356365E+04 7.914635 6.701420 0.383891 2.107028 0.999194 28.611026 81.678297 0.636400 0.416676 -1.063440 0.015015 0.041191 0.030263 0.053273 0.023320 -0.007184 0.035657 0.040227 0.139940 -0.065404 0.006339 0.059065 8.430972 10.724213 1.877675 -1.394470 5.361659 0.284509 9.207043 0.002237 122 C 7.510527 12.260736 10.389160 -0.043543 27.609782 0.39219847E+03 0.90314578E+04 8.013947 6.670960 0.117686 2.020134 0.999593 28.599697 82.719573 0.625104 0.425502 -1.053167 -0.056683 0.015398 0.049787 0.076998 0.005547 -0.011274 0.017368 0.016094 0.111989 -0.034100 -0.009356 0.043456 8.601652 10.631301 2.160724 1.080213 5.669075 0.682588 9.504579 0.000755 123 C 6.507555 9.349947 15.303485 -0.024394 35.495370 0.44628592E+03 0.10505458E+05 9.369297 7.018841 0.091298 2.031433 0.999435 27.455652 77.630015 0.628573 0.413951 -1.071427 0.013866 -0.012356 0.039657 0.043791 -0.003258 -0.003499 0.008233 -0.011677 -0.017762 -0.010146 -0.003518 0.013664 11.125474 7.833600 0.457792 4.173302 11.210973 -3.250312 14.331850 0.010762 124 C 7.211808 10.207783 16.117682 -0.161998 34.404626 0.46680986E+03 0.11263382E+05 9.363549 7.340425 -0.155045 1.905177 0.999557 31.262823 93.515374 0.586467 0.432846 -1.045372 -0.004950 -0.016966 0.009133 0.019894 -0.017487 -0.031009 -0.006585 -0.011683 -0.084273 -0.048974 0.012745 0.036228 10.667509 8.289218 1.127640 4.648711 8.712780 -0.689483 15.000528 0.000227 125 C 7.765797 9.759614 0.166268 -0.029633 37.147023 0.46614333E+03 0.11090910E+05 9.670771 7.186551 0.104922 2.031013 0.999385 27.804734 78.990711 0.619592 0.415483 -1.070637 -0.017399 -0.027033 -0.031597 0.045076 0.000556 0.001129 -0.011265 -0.007567 -0.000053 -0.009786 -0.003531 0.013318 11.540148 9.071313 2.631744 5.208097 10.705001 1.271728 14.844129 0.009349 126 C 7.565745 8.436668 0.553654 -0.123766 30.653587 0.45794297E+03 0.10984787E+05 8.696581 7.297777 -0.104313 1.940541 0.998967 30.167742 89.660235 0.585497 0.436115 -1.044529 -0.002852 0.003695 -0.023389 0.023850 -0.013693 -0.001473 -0.015028 0.029754 0.055069 -0.033502 0.009838 0.023663 9.332145 7.611205 2.099476 2.712309 10.419351 0.671191 9.965878 -0.001561 127 C 6.839767 7.586533 16.907882 -0.096320 29.566392 0.43333224E+03 0.10225838E+05 8.384700 7.013505 0.129012 2.017746 0.999657 29.363448 85.842902 0.609744 0.425677 -1.053551 0.001334 0.026411 -0.008735 0.027850 0.012455 0.010382 -0.012530 -0.029112 -0.008910 -0.026596 0.002911 0.023685 9.008131 6.894058 1.736851 2.583647 9.653046 0.004832 10.477290 0.000883 128 C 6.346427 8.017761 15.680587 -0.105471 31.084373 0.46432835E+03 0.11188508E+05 8.842759 7.390082 -0.177310 1.920193 0.998600 30.178024 90.207891 0.576308 0.441067 -1.040475 0.012305 0.012422 0.015368 0.023278 0.008080 -0.006670 0.018054 0.027095 -0.042192 -0.030792 0.007880 0.022911 9.571689 6.806878 1.224253 2.174506 11.341605 -1.696100 10.566584 0.000009 129 C 5.939988 9.835079 14.002483 0.568969 22.616596 0.26707598E+03 0.56395935E+04 7.469098 5.852758 -0.215824 1.977200 0.999029 23.195882 66.246272 0.603081 0.480970 -1.011846 -0.023655 0.040329 -0.043090 0.063583 -0.004756 -0.060617 0.003980 0.104514 -0.112053 -0.064577 -0.033759 0.098336 8.636146 6.370783 -0.705904 2.854693 9.367043 -3.017228 10.170612 0.001048 130 C 8.564192 10.694454 1.066170 0.570725 22.504682 0.26174281E+03 0.55020023E+04 7.438402 5.800025 -0.021332 2.044037 0.999582 23.079729 65.875877 0.604566 0.481966 -1.010804 0.036965 0.020466 0.049268 0.064904 -0.068720 -0.032961 0.011633 0.081507 -0.095445 -0.065452 -0.039046 0.104498 8.478653 6.886408 2.322553 2.683336 7.808846 1.295955 10.740707 0.001716 131 C 6.925762 12.276137 3.791589 0.091506 23.217126 0.30769732E+03 0.66886516E+04 7.232274 5.972286 0.246627 2.110074 0.997835 25.852525 73.367756 0.648190 0.434699 -1.044401 0.025284 0.002489 0.039350 0.046840 0.003082 -0.002380 -0.001430 -0.034767 0.065242 -0.028628 0.006606 0.022022 7.928653 9.667412 -2.444318 -0.949319 5.387037 0.795160 8.731511 -0.001241 132 C 7.547641 11.640076 5.731950 -0.049333 27.214417 0.37768627E+03 0.85958846E+04 7.830419 6.467947 0.228389 2.047836 0.999795 28.445620 81.180757 0.647908 0.415368 -1.061973 0.043326 0.012987 -0.049024 0.066702 -0.008107 0.003359 -0.022480 0.015551 0.124256 -0.037054 -0.011468 0.048522 8.436128 10.572280 -2.284807 0.519105 5.349924 -0.153237 9.386181 -0.000015 133 C 6.288494 12.143688 5.862222 -0.123675 28.713247 0.41249810E+03 0.95605839E+04 8.108453 6.746717 0.495373 2.141399 0.999583 28.625578 81.412247 0.638630 0.413804 -1.067070 -0.021267 0.025464 -0.033503 0.047150 -0.027734 0.001735 -0.030993 0.053704 0.148606 -0.069989 0.010089 0.059900 8.760644 10.298335 -2.460247 -1.785194 5.694351 0.606613 10.289246 0.002480 134 C 4.647348 13.209438 4.259538 -0.091447 25.724928 0.37586232E+03 0.85821580E+04 7.767817 6.543076 -0.192980 1.962369 0.995880 27.711189 80.373734 0.628018 0.427136 -1.049896 0.068298 0.055715 0.013258 0.089132 -0.034120 0.024053 -0.019002 0.069389 -0.038629 -0.045249 -0.020921 0.066170 8.665253 9.130849 -1.063365 0.366380 11.020965 1.249611 5.843946 0.000693 135 C 4.793087 14.697174 4.089843 -0.198980 24.416025 0.39474436E+03 0.90766200E+04 7.352595 6.584373 0.096804 2.028818 0.999078 28.631155 81.915551 0.646776 0.411855 -1.065082 0.033298 -0.045567 0.067892 0.088287 0.032406 0.014127 0.017412 -0.032475 -0.030992 -0.031648 -0.018020 0.049668 7.889588 6.191631 0.135388 0.432672 11.548938 1.499501 5.928196 -0.000076 136 C 5.612302 -0.032342 5.176582 -0.203423 26.032400 0.43645461E+03 0.10306152E+05 7.757831 6.993824 -0.010045 1.991944 0.998704 29.304747 85.377205 0.617202 0.420263 -1.058145 -0.037354 0.040787 -0.075201 0.093349 0.036109 -0.005337 0.006603 -0.033053 -0.057638 -0.034404 -0.015019 0.049423 8.385035 6.563895 -0.025462 0.659474 12.231375 1.410481 6.359836 -0.000100 137 C 5.689245 1.503138 5.013742 -0.101094 25.623624 0.38439678E+03 0.88277631E+04 7.746763 6.622397 -0.262667 1.936784 0.995971 28.017061 81.535554 0.623381 0.427841 -1.049305 -0.059953 -0.056154 0.029423 0.087254 -0.041749 -0.032551 0.029414 0.066460 -0.046573 -0.052675 -0.027251 0.079926 8.555773 8.719059 -0.923666 -0.444588 11.104698 -0.154804 5.843561 0.000788 138 C 3.342035 2.374834 4.768626 0.075896 23.338490 0.32070961E+03 0.70240228E+04 7.177520 6.049393 0.375012 2.141995 0.999053 26.067904 73.568873 0.653566 0.427901 -1.051518 -0.012434 0.013473 0.036069 0.040461 -0.001899 0.007861 -0.003655 -0.026702 0.090543 -0.029549 -0.002117 0.031666 7.755583 9.626985 -2.450931 0.608905 5.822208 0.123902 7.817555 -0.002091 139 C 4.245435 2.647432 6.732985 -0.116142 27.600708 0.40417874E+03 0.93358251E+04 7.914706 6.701476 0.383868 2.107016 0.999194 28.611307 81.679394 0.636397 0.416676 -1.063439 0.015012 -0.041198 -0.030263 0.053277 -0.023321 0.007185 0.035654 0.040233 0.139937 -0.065405 0.006343 0.059062 8.431050 10.724320 -1.877696 1.394483 5.361703 0.284510 9.207125 0.002232 140 C 2.984477 3.140264 6.751840 -0.043539 27.609863 0.39219960E+03 0.90314925E+04 8.013965 6.670973 0.117667 2.020127 0.999593 28.599776 82.719906 0.625102 0.425503 -1.053167 -0.056687 -0.015404 -0.049787 0.077003 -0.005549 0.011271 0.017365 0.016094 0.111977 -0.034098 -0.009353 0.043450 8.601674 10.631342 -2.160733 -1.080213 5.669085 0.682585 9.504596 0.000747 141 C 1.981505 6.051053 1.837515 -0.024387 35.495175 0.44628223E+03 0.10505352E+05 9.369278 7.018819 0.091290 2.031432 0.999435 27.455525 77.629637 0.628572 0.413952 -1.071426 0.013867 0.012358 -0.039651 0.043787 0.003258 0.003499 0.008234 -0.011676 -0.017760 -0.010146 -0.003519 0.013665 11.125463 7.833588 -0.457784 -4.173313 11.210947 -3.250312 14.331854 0.010758 142 C 2.685758 5.193217 1.023318 -0.162003 34.404825 0.46681243E+03 0.11263464E+05 9.363592 7.340448 -0.155064 1.905169 0.999557 31.262973 93.516016 0.586466 0.432847 -1.045372 -0.004946 0.016966 -0.009133 0.019893 0.017486 0.031007 -0.006586 -0.011688 -0.084269 -0.048971 0.012746 0.036225 10.667569 8.289257 -1.127639 -4.648749 8.712820 -0.689502 15.000629 0.000225 143 C 3.239747 5.641386 16.974732 -0.029641 37.147363 0.46614750E+03 0.11091040E+05 9.670844 7.186592 0.104904 2.031004 0.999385 27.804900 78.991439 0.619588 0.415484 -1.070636 -0.017396 0.027033 0.031600 0.045078 -0.000558 -0.001131 -0.011264 -0.007569 -0.000054 -0.009786 -0.003532 0.013317 11.540250 9.071388 -2.631771 -5.208158 10.705086 1.271740 14.844275 0.009349 144 C 3.039695 6.964332 16.587346 -0.123779 30.653907 0.45794848E+03 0.10984955E+05 8.696638 7.297817 -0.104310 1.940538 0.998967 30.168008 89.661252 0.585496 0.436115 -1.044529 -0.002850 -0.003694 0.023392 0.023853 0.013693 0.001471 -0.015030 0.029750 0.055078 -0.033501 0.009834 0.023668 9.332211 7.611255 -2.099496 -2.712333 10.419427 0.671199 9.965953 -0.001560 145 C 2.313717 7.814467 0.233118 -0.096330 29.566685 0.43333731E+03 0.10225991E+05 8.384758 7.013547 0.128994 2.017737 0.999657 29.363681 85.843826 0.609742 0.425677 -1.053550 0.001339 -0.026411 0.008737 0.027851 -0.012456 -0.010384 -0.012531 -0.029117 -0.008909 -0.026600 0.002912 0.023688 9.008197 6.894103 -1.736868 -2.583669 9.653122 0.004835 10.477366 0.000883 146 C 1.820377 7.383239 1.460413 -0.105474 31.084411 0.46432892E+03 0.11188529E+05 8.842781 7.390098 -0.177334 1.920186 0.998600 30.178043 90.208074 0.576306 0.441068 -1.040473 0.012309 -0.012422 -0.015363 0.023277 -0.008079 0.006668 0.018053 0.027097 -0.042182 -0.030790 0.007880 0.022910 9.571717 6.806892 -1.224248 -2.174519 11.341631 -1.696116 10.566628 0.000007 147 C 1.413938 5.565921 3.138517 0.568963 22.616445 0.26707381E+03 0.56395406E+04 7.469081 5.852744 -0.215852 1.977192 0.999029 23.195883 66.246398 0.603080 0.480971 -1.011845 -0.023653 -0.040331 0.043090 0.063583 0.004756 0.060613 0.003978 0.104508 -0.112057 -0.064576 -0.033755 0.098331 8.636128 6.370774 0.705900 -2.854692 9.367011 -3.017212 10.170599 0.001044 148 C 4.038142 4.706546 16.074830 0.570726 22.504618 0.26174170E+03 0.55019747E+04 7.438392 5.800014 -0.021345 2.044033 0.999582 23.079718 65.875872 0.604566 0.481966 -1.010803 0.036966 -0.020465 -0.049267 0.064904 0.068721 0.032961 0.011630 0.081505 -0.095438 -0.065454 -0.039042 0.104497 8.478647 6.886403 -2.322553 -2.683340 7.808834 1.295958 10.740703 0.001715 149 N 3.391822 11.364398 13.003163 -0.264287 40.360080 0.57197175E+03 0.14217602E+05 10.021215 7.821515 -0.265469 1.911679 0.999290 29.617573 83.950717 0.614350 0.401087 -1.088129 -0.092652 -0.051370 0.072687 0.128478 -0.002746 0.040522 0.015585 -0.018464 0.155725 -0.053080 -0.016881 0.069961 11.933052 17.745843 3.700117 -2.304358 7.089107 -1.738604 10.964205 0.053213 150 N 1.379540 10.558926 13.179715 0.069892 26.911878 0.34184683E+03 0.74131102E+04 7.474115 5.893458 0.120181 2.131219 0.998806 22.778731 58.784983 0.741305 0.381013 -1.110842 -0.015247 -0.032256 0.020844 0.041321 0.072261 -0.000612 0.034072 0.100976 0.064766 -0.106291 0.024718 0.081573 8.593641 12.230010 4.472589 0.071802 6.947562 -0.152201 6.603352 0.001168 151 N 8.991451 5.539740 14.053906 0.071854 26.267974 0.34436831E+03 0.74893203E+04 7.370743 5.937141 0.122207 2.131529 0.998854 22.880413 59.334020 0.733709 0.383851 -1.107629 0.020078 0.028845 0.018205 0.039580 0.067177 0.001548 -0.042676 0.103655 0.060835 -0.107076 0.026484 0.080591 8.338279 11.725428 4.003592 -0.912067 6.737897 -0.939941 6.551511 0.001238 152 N 6.952918 4.740428 14.072761 -0.263975 40.403757 0.57604820E+03 0.14328506E+05 10.003931 7.832342 -0.115563 1.963280 0.999418 29.420948 83.120168 0.616607 0.399352 -1.090516 0.105487 0.024465 0.063563 0.125564 0.004079 -0.025419 -0.016486 -0.023430 0.201418 -0.050774 -0.024803 0.075577 11.905358 17.762789 4.395645 1.775939 7.823972 1.309178 10.129314 0.052351 153 N 7.917872 4.036602 4.137837 -0.264280 40.359907 0.57196864E+03 0.14217511E+05 10.021207 7.821508 -0.265496 1.911672 0.999290 29.617487 83.950533 0.614348 0.401088 -1.088128 -0.092649 0.051375 -0.072688 0.128479 0.002749 -0.040522 0.015585 -0.018464 0.155725 -0.053082 -0.016879 0.069961 11.933045 17.745851 -3.700107 2.304360 7.089094 -1.738601 10.964189 0.053208 154 N 5.905590 4.842074 3.961285 0.069892 26.911972 0.34184815E+03 0.74131482E+04 7.474139 5.893474 0.120169 2.131214 0.998806 22.778788 58.785226 0.741303 0.381014 -1.110841 -0.015246 0.032258 -0.020845 0.041322 -0.072260 0.000613 0.034071 0.100978 0.064764 -0.106291 0.024718 0.081573 8.593670 12.230061 -4.472608 -0.071806 6.947585 -0.152199 6.603366 0.001167 155 N 4.465401 9.861260 3.087094 0.071852 26.267937 0.34436786E+03 0.74893061E+04 7.370728 5.937132 0.122215 2.131532 0.998854 22.880390 59.333889 0.733711 0.383851 -1.107629 0.020078 -0.028842 -0.018205 0.039578 -0.067177 -0.001547 -0.042676 0.103654 0.060833 -0.107075 0.026483 0.080592 8.338258 11.725392 -4.003577 0.912065 6.737882 -0.939938 6.551500 0.001239 156 N 2.426868 10.660572 3.068239 -0.263975 40.403608 0.57604629E+03 0.14328442E+05 10.003894 7.832321 -0.115551 1.963285 0.999418 29.420882 83.119830 0.616609 0.399351 -1.090517 0.105488 -0.024464 -0.063562 0.125564 -0.004079 0.025417 -0.016487 -0.023430 0.201417 -0.050773 -0.024803 0.075576 11.905302 17.762686 -4.395615 -1.775926 7.823944 1.309168 10.129278 0.052353 157 N 3.391822 3.663898 12.708337 -0.264277 40.359788 0.57196611E+03 0.14217432E+05 10.021190 7.821492 -0.265500 1.911672 0.999290 29.617411 83.950272 0.614349 0.401088 -1.088128 -0.092653 -0.051366 -0.072684 0.128476 -0.002749 -0.040522 -0.015586 -0.018466 0.155729 -0.053083 -0.016879 0.069962 11.933030 17.745818 3.700109 2.304382 7.089084 1.738606 10.964187 0.053206 158 N 1.379540 2.858426 12.531785 0.069892 26.912013 0.34184872E+03 0.74131654E+04 7.474152 5.893483 0.120152 2.131208 0.998806 22.778817 58.785370 0.741302 0.381014 -1.110840 -0.015248 -0.032255 -0.020844 0.041320 0.072262 0.000612 -0.034071 0.100976 0.064765 -0.106291 0.024717 0.081574 8.593686 12.230081 4.472617 -0.071800 6.947599 0.152205 6.603379 0.001167 159 N 8.991451 13.240240 11.657594 0.071854 26.267915 0.34436746E+03 0.74892941E+04 7.370722 5.937127 0.122212 2.131531 0.998854 22.880369 59.333794 0.733712 0.383850 -1.107630 0.020080 0.028838 -0.018202 0.039575 0.067178 -0.001547 0.042676 0.103652 0.060835 -0.107076 0.026484 0.080592 8.338252 11.725386 4.003579 0.912061 6.737884 0.939934 6.551487 0.001240 160 N 6.952918 12.440928 11.638739 -0.263980 40.403932 0.57605179E+03 0.14328614E+05 10.003943 7.832356 -0.115550 1.963282 0.999418 29.421046 83.120422 0.616608 0.399351 -1.090517 0.105492 0.024457 -0.063560 0.125565 0.004078 0.025417 0.016488 -0.023428 0.201418 -0.050773 -0.024804 0.075577 11.905365 17.762791 4.395637 -1.775944 7.823981 -1.309183 10.129322 0.052354 161 N 7.917872 11.737102 4.432663 -0.264279 40.359642 0.57196422E+03 0.14217368E+05 10.021153 7.821470 -0.265483 1.911678 0.999290 29.617347 83.949934 0.614351 0.401088 -1.088129 -0.092652 0.051368 0.072685 0.128476 0.002749 0.040522 -0.015587 -0.018466 0.155724 -0.053083 -0.016878 0.069961 11.932974 17.745716 -3.700086 -2.304355 7.089059 1.738590 10.964147 0.053211 162 N 5.905590 12.542574 4.609215 0.069891 26.911966 0.34184820E+03 0.74131505E+04 7.474141 5.893477 0.120160 2.131211 0.998806 22.778792 58.785265 0.741302 0.381014 -1.110841 -0.015248 0.032253 0.020844 0.041319 -0.072261 -0.000612 -0.034072 0.100976 0.064762 -0.106291 0.024716 0.081574 8.593670 12.230050 -4.472603 0.071801 6.947586 0.152203 6.603373 0.001168 163 N 4.465401 2.160760 5.483406 0.071855 26.267939 0.34436782E+03 0.74893067E+04 7.370734 5.937135 0.122201 2.131527 0.998854 22.880395 59.333948 0.733710 0.383851 -1.107629 0.020079 -0.028841 0.018203 0.039577 -0.067177 0.001547 0.042676 0.103653 0.060835 -0.107075 0.026483 0.080592 8.338267 11.725405 -4.003588 -0.912069 6.737896 0.939939 6.551500 0.001238 164 N 2.426868 2.960072 5.502261 -0.263972 40.403604 0.57604599E+03 0.14328436E+05 10.003905 7.832327 -0.115557 1.963284 0.999418 29.420873 83.119885 0.616607 0.399352 -1.090516 0.105491 -0.024458 0.063560 0.125565 -0.004078 -0.025418 0.016486 -0.023434 0.201418 -0.050776 -0.024801 0.075577 11.905323 17.762721 -4.395623 1.775954 7.823953 -1.309185 10.129294 0.052348 165 O 5.983438 3.388220 11.887283 -0.575680 42.263609 0.59825769E+03 0.14817764E+05 9.809492 7.625921 0.017794 2.030932 0.997509 28.865507 77.813145 0.678397 0.364525 -1.131082 -0.016696 -0.049819 0.015499 0.054780 -0.012135 0.003228 0.034907 -0.025831 -0.065711 -0.042625 -0.001928 0.044553 11.946755 8.924299 -1.870280 -2.077702 14.979229 7.336311 11.936735 0.075422 166 O 5.504582 1.310625 12.524929 -0.580752 27.449577 0.47401193E+03 0.11052702E+05 7.040006 6.664960 0.794928 2.275893 0.999572 28.210406 73.266203 0.747463 0.351429 -1.143950 -0.000992 0.012681 -0.019454 0.023243 0.030900 0.039519 -0.081909 0.102565 -0.096183 -0.128245 0.047048 0.081197 7.063393 6.801600 1.009053 -1.607804 7.384618 -1.015585 7.003962 0.001988 167 O 8.820366 2.555026 6.361025 -0.575895 43.298413 0.64457797E+03 0.16275781E+05 10.015708 7.987797 0.067886 2.052414 0.996556 28.958611 78.983529 0.653476 0.371202 -1.125248 0.019382 0.033233 0.043840 0.058327 -0.022012 -0.004598 -0.010607 0.026507 0.084086 -0.041607 0.011602 0.030005 11.887682 10.194418 1.028496 -4.259601 7.990343 -3.073278 17.478286 0.061177 168 O 8.928086 4.090506 7.953424 -0.598209 28.540087 0.46839594E+03 0.10888498E+05 7.214388 6.597067 0.818035 2.278129 0.999515 28.414984 73.668290 0.756191 0.348433 -1.146481 -0.007206 -0.021998 -0.010403 0.025379 -0.027583 0.066104 0.044368 0.008775 -0.220135 -0.121113 0.048098 0.073016 7.282063 6.158011 1.660114 0.294629 8.847333 0.965609 6.840844 0.000726 169 O 1.457388 12.012780 5.253716 -0.575669 42.262782 0.59824449E+03 0.14817349E+05 9.809354 7.625829 0.017808 2.030940 0.997509 28.865233 77.812071 0.678403 0.364524 -1.131083 -0.016698 0.049818 -0.015498 0.054780 0.012134 -0.003227 0.034906 -0.025833 -0.065709 -0.042624 -0.001929 0.044553 11.946564 8.924161 1.870231 2.077641 14.979026 7.336163 11.936506 0.075432 170 O 0.978532 14.090375 4.616071 -0.580767 27.450073 0.47402340E+03 0.11053042E+05 7.040110 6.665057 0.794886 2.275876 0.999572 28.210604 73.267066 0.747455 0.351430 -1.143948 -0.000992 -0.012686 0.019452 0.023245 -0.030898 -0.039521 -0.081907 0.102577 -0.096183 -0.128245 0.047042 0.081203 7.063499 6.801703 -1.009065 1.607833 7.384731 -1.015591 7.004064 0.001989 171 O 4.294316 12.845974 10.779975 -0.575878 43.298053 0.64457191E+03 0.16275589E+05 10.015650 7.987759 0.067880 2.052414 0.996556 28.958481 78.983053 0.653478 0.371202 -1.125248 0.019378 -0.033231 -0.043837 0.058322 0.022013 0.004598 -0.010607 0.026513 0.084088 -0.041610 0.011604 0.030006 11.887602 10.194351 -1.028487 4.259565 7.990300 -3.073254 17.478156 0.061188 172 O 4.402036 11.310494 9.187576 -0.598165 28.539504 0.46838351E+03 0.10888141E+05 7.214319 6.597004 0.818037 2.278142 0.999515 28.414498 73.666885 0.756190 0.348436 -1.146478 -0.007206 0.021998 0.010397 0.025376 0.027581 -0.066103 0.044371 0.008788 -0.220108 -0.121108 0.048092 0.073016 7.281993 6.157951 -1.660096 -0.294631 8.847258 0.965602 6.840770 0.000774 173 O 5.983438 11.088720 13.824216 -0.575658 42.262521 0.59823998E+03 0.14817209E+05 9.809319 7.625805 0.017799 2.030940 0.997509 28.865111 77.811675 0.678403 0.364525 -1.131083 -0.016697 -0.049817 -0.015492 0.054777 -0.012134 -0.003226 -0.034907 -0.025829 -0.065701 -0.042622 -0.001929 0.044552 11.946519 8.924127 -1.870227 2.077636 14.978967 -7.336131 11.936463 0.075438 174 O 5.504582 9.011125 13.186571 -0.580748 27.449988 0.47402148E+03 0.11052987E+05 7.040105 6.665052 0.794887 2.275881 0.999572 28.210486 73.266752 0.747453 0.351431 -1.143947 -0.000994 0.012679 0.019459 0.023246 0.030900 -0.039521 0.081906 0.102571 -0.096201 -0.128245 0.047042 0.081203 7.063495 6.801703 1.009064 1.607834 7.384719 1.015592 7.004063 0.002005 175 O 8.820366 10.255526 2.209475 -0.575887 43.298012 0.64457139E+03 0.16275569E+05 10.015634 7.987748 0.067905 2.052421 0.996556 28.958477 78.982970 0.653480 0.371201 -1.125249 0.019383 0.033233 -0.043843 0.058330 -0.022009 0.004600 0.010608 0.026506 0.084085 -0.041605 0.011600 0.030006 11.887578 10.194323 1.028475 4.259548 7.990282 3.073217 17.478129 0.061192 176 O 8.928086 11.791006 0.617076 -0.598240 28.540957 0.46841434E+03 0.10889042E+05 7.214574 6.597231 0.817970 2.278104 0.999515 28.415273 73.669650 0.756175 0.348437 -1.146477 -0.007204 -0.022001 0.010396 0.025377 -0.027583 -0.066107 -0.044368 0.008789 -0.220123 -0.121113 0.048092 0.073021 7.282253 6.158164 1.660166 -0.294629 8.847568 -0.965630 6.841026 0.000716 177 O 1.457388 4.312280 3.316783 -0.575686 42.263710 0.59825972E+03 0.14817828E+05 9.809511 7.625937 0.017796 2.030932 0.997509 28.865536 77.813275 0.678396 0.364525 -1.131082 -0.016696 0.049826 0.015493 0.054786 0.012134 0.003220 -0.034908 -0.025827 -0.065689 -0.042619 -0.001933 0.044552 11.946776 8.924311 1.870279 -2.077707 14.979267 -7.336316 11.936749 0.075433 178 O 0.978532 6.389875 3.954429 -0.580809 27.450939 0.47404287E+03 0.11053615E+05 7.040275 6.665208 0.794864 2.275860 0.999572 28.211032 73.268684 0.747443 0.351432 -1.143947 -0.000992 -0.012673 -0.019462 0.023245 -0.030898 0.039523 0.081909 0.102572 -0.096210 -0.128248 0.047043 0.081205 7.063667 6.801865 -1.009090 -1.607884 7.384907 1.015611 7.004230 0.001964 179 O 4.294316 5.145474 14.931525 -0.575897 43.298488 0.64457877E+03 0.16275806E+05 10.015716 7.987798 0.067900 2.052417 0.996556 28.958627 78.983567 0.653477 0.371201 -1.125248 0.019383 -0.033232 0.043847 0.058332 0.022006 -0.004600 0.010612 0.026504 0.084082 -0.041603 0.011597 0.030006 11.887697 10.194418 -1.028499 -4.259615 7.990347 3.073268 17.478325 0.061191 180 O 4.402036 3.609994 16.523924 -0.598260 28.541339 0.46842243E+03 0.10889279E+05 7.214644 6.597292 0.817934 2.278087 0.999515 28.415466 73.670357 0.756170 0.348438 -1.146476 -0.007207 0.022001 -0.010388 0.025376 0.027588 0.066107 -0.044372 0.008785 -0.220129 -0.121117 0.048096 0.073022 7.282323 6.158222 -1.660188 0.294627 8.847649 -0.965638 6.841098 0.000706 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.999219 The total net atomic charge of the unit cell is 0.000005 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= 56224 The rms potential error without charges in kcal/mol is= 5.41020 The rms potential error with partial charges in kcal/mol is= 0.38983 The RRMSE value at monopole order= 0.07205 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.39437 The RRMSE value at monopole order with cloud penetration is= 0.07289 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.26815 The RRMSE value at dipole order= 0.04956 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.26858 The RRMSE value at dipole order with cloud penetration= 0.04964 ****************************************************** 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.