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0.161244 C 3.248810 13.077959 4.799289 -0.004467 C 3.167625 13.098080 3.412687 -0.172772 C 2.822324 11.974895 2.682754 0.084994 C 2.659061 10.785685 3.381482 -0.177061 C 5.080460 14.224212 6.535934 0.000239 C 1.717698 12.117823 7.389784 -0.159490 C 1.740541 12.340112 8.874525 0.616896 C 2.682798 12.037528 1.156406 0.282404 C 2.528123 10.797661 0.429639 -0.510988 C 3.654246 13.006942 0.518280 -0.503399 C 1.354515 12.871265 0.889126 -0.519152 C -0.441141 -1.507113 12.356858 0.106831 C -0.468050 -2.888083 12.398013 -0.177795 C -1.010309 -5.798365 11.910939 -0.176465 C -0.975938 15.440123 11.886065 0.103208 C 8.307770 10.720340 5.490781 0.161048 C 8.057669 9.534970 4.799289 -0.005148 C 8.138845 9.514840 3.412687 -0.170656 C 8.484142 10.638021 2.682754 0.085290 C 8.647409 11.827235 3.381482 -0.177384 C 6.226029 8.388727 6.535934 -0.000368 C 9.588796 10.495121 7.389784 -0.162270 C 9.565961 10.272841 8.874525 0.617350 C 8.623659 10.575378 1.156406 0.282505 C 8.778329 11.815242 0.429639 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14.718966 -0.172432 C 6.321704 2.830950 13.989033 0.084986 C 5.132493 2.994218 14.687761 -0.176390 C 8.571020 0.572838 17.842213 0.000145 C 6.464631 3.935605 18.696063 -0.160990 C 6.686920 3.912770 20.180804 0.616266 C 6.384337 2.970467 12.462685 0.281658 C 5.144470 3.125138 11.735918 -0.509296 C 7.353750 1.999015 11.824559 -0.503575 C 7.218074 4.298748 12.195405 -0.521222 C 4.146078 17.400856 1.050579 0.106935 C 2.765109 17.427765 1.091734 -0.176349 C -0.145173 17.970021 0.604660 -0.175811 C 21.093315 17.935649 0.579786 0.102497 C 19.614220 0.586143 5.490781 0.160891 C 19.364119 1.771509 4.799289 -0.003883 C 19.445295 1.791630 3.412687 -0.172430 C 19.790592 0.668445 2.682754 0.084988 C 19.953859 -0.520765 3.381482 -0.176386 C 17.532479 2.917762 6.535934 0.000141 C -1.717654 0.811373 7.389784 -0.160985 C -1.740489 1.033662 8.874525 0.616262 C 19.930109 0.731078 1.156406 0.281658 C 20.084779 22.104111 0.429639 -0.509295 C 18.958657 1.700492 0.518280 -0.503575 C 21.258390 1.564815 0.889126 -0.521221 C 0.441214 9.799337 12.356858 0.106932 C 0.468124 8.418367 12.398013 -0.176340 C 1.010380 5.508085 11.910939 -0.175805 C 0.976008 4.133673 11.886065 0.102493 C 14.305163 -0.586110 5.490781 0.161220 C 14.555260 -1.771480 4.799289 -0.004516 C 14.474075 20.821290 3.412687 -0.172687 C 14.128774 -0.668429 2.682754 0.085144 C 13.965511 0.520785 3.381482 -0.176659 C 16.386910 -2.917723 6.535934 0.000946 C 13.024148 -0.811329 7.389784 -0.159524 C 13.046991 -1.033609 8.874525 0.618380 C 13.989248 21.881828 1.156406 0.281095 C 13.834573 0.508792 0.429639 -0.509093 C 14.960696 20.912411 0.518280 -0.505015 C 12.660965 21.048090 0.889126 -0.519243 C 10.865309 12.813636 12.356858 0.104651 C 10.838400 14.194606 12.398013 -0.176331 C 10.296141 -5.508015 11.910939 -0.173363 C 10.330512 -4.133603 11.886065 0.101227 C -5.067049 8.651971 16.797060 0.161242 C -3.881683 8.902068 16.105568 -0.004469 C -3.861561 8.820884 14.718966 -0.172772 C -4.984746 8.475582 13.989033 0.084994 C -6.173957 8.312319 14.687761 -0.177061 C -2.735430 10.733718 17.842213 0.000238 C -4.841819 7.370956 18.696063 -0.159497 C -4.619530 7.393800 20.180804 0.616899 C -4.922113 8.336056 12.462685 0.282403 C 16.450920 8.181382 11.735918 -0.510988 C -3.952700 9.307505 11.824559 -0.503400 C -4.088376 7.007774 12.195405 -0.519150 C 15.452528 16.518500 1.050579 0.106834 C 14.071559 16.491591 1.091734 -0.177800 C 11.161277 15.949332 0.604660 -0.176472 C 9.786865 15.983704 0.579786 0.103211 C -6.239302 13.961028 16.797060 0.161048 C -7.424672 13.710927 16.105568 -0.005146 C 15.168099 13.792104 14.718966 -0.170654 C -6.321621 14.137400 13.989033 0.085291 C -5.132406 14.300668 14.687761 -0.177385 C -8.570915 11.879288 17.842213 -0.000369 C -6.464520 -7.370845 18.696063 -0.162268 C -6.686801 -7.393680 20.180804 0.617349 C 16.228637 14.276917 12.462685 0.282506 C -5.144400 14.431588 11.735918 -0.510773 C 15.259220 13.305465 11.824559 -0.505194 C 15.394898 15.605198 12.195405 -0.519746 C 18.466828 6.094406 1.050579 0.107038 C 19.847798 6.121315 1.091734 -0.178516 C 0.145177 6.663571 0.604660 -0.177218 C 1.519589 6.629199 0.579786 0.105514 C 8.307804 -0.586076 17.121777 0.161244 C 8.057707 -1.771442 17.813269 -0.004468 C 8.138892 -1.791563 19.199871 -0.172773 C 8.484193 -0.668378 19.929804 0.084993 C 8.647456 0.520832 19.231076 -0.177061 C 6.226057 -2.917695 16.076624 0.000239 C 9.588819 -0.811306 15.222774 -0.159491 C 9.565976 -1.033595 13.738033 0.616893 C 8.623719 -0.731011 21.456152 0.282403 C 8.778394 0.508856 22.182919 -0.510988 C 7.652271 -1.700425 22.094278 -0.503401 C 9.952002 -1.564748 21.723432 -0.519150 C 11.747658 12.813630 10.255700 0.106832 C 11.774567 14.194600 10.214545 -0.177798 C 12.316826 17.104882 10.701619 -0.176468 C 12.282455 -4.133606 10.726493 0.103208 C 2.998747 0.586177 17.121777 0.161048 C 3.248848 1.771547 17.813269 -0.005145 C 3.167672 1.791677 19.199871 -0.170653 C 2.822375 0.668496 19.929804 0.085291 C 2.659108 -0.520718 19.231076 -0.177384 C 5.080488 2.917790 16.076624 -0.000370 C 1.717721 0.811396 15.222774 -0.162265 C 1.740556 1.033676 13.738033 0.617350 C 2.682858 0.731139 21.456152 0.282506 C 2.528188 -0.508725 22.182919 -0.510773 C 3.654310 1.700556 22.094278 -0.505194 C 1.354577 1.564877 21.723432 -0.519747 C -0.441147 9.799331 10.255700 0.107038 C -0.468057 8.418361 10.214545 -0.178513 C -1.010313 5.508082 10.701619 -0.177215 C -0.975941 4.133670 10.726493 0.105515 C 6.239369 13.960996 5.815498 0.161221 C 7.424739 13.710899 6.506990 -0.004517 C 7.444868 13.792083 7.893592 -0.172689 C 6.321688 14.137385 8.623525 0.085143 C 5.132473 14.300648 7.924797 -0.176660 C 8.570982 11.879249 4.770345 0.000948 C 6.464587 15.242011 3.916495 -0.159528 C 6.686868 15.219167 2.431754 0.618383 C 6.384330 14.276911 10.149873 0.281094 C 5.144467 14.431585 10.876640 -0.509094 C 7.353747 13.305462 10.787999 -0.505015 C 7.218069 15.605193 10.417153 -0.519244 C 4.146139 6.094467 21.561979 0.104654 C 2.765169 6.121376 21.520824 -0.176333 C -0.145110 6.663635 22.007898 -0.173366 C -1.519522 6.629263 22.032772 0.101227 C 5.067116 8.651939 5.815498 0.160892 C 3.881750 8.902040 6.506990 -0.003882 C 3.861628 8.820863 7.893592 -0.172432 C 4.984813 8.475567 8.623525 0.084987 C 6.174024 8.312299 7.924797 -0.176388 C 2.735497 10.733679 4.770345 0.000141 C 4.841886 7.370912 3.916495 -0.160990 C 4.619597 7.393747 2.431754 0.616264 C 4.922180 8.336050 10.149873 0.281658 C 6.162047 8.181379 10.876640 -0.509295 C 3.952767 9.307502 10.787999 -0.503575 C 4.088443 7.007769 10.417153 -0.521221 C 7.160439 -6.094339 21.561979 0.106931 C 8.541408 -6.121248 21.520824 -0.176342 C 11.451690 -6.663504 22.007898 -0.175808 C -9.786798 -6.629132 22.032772 0.102495 C 11.306483 3.604078 11.306279 0.109857 C 11.306483 5.089067 11.306279 0.106552 C 0.000034 -3.604011 11.306279 0.109042 C 0.000034 -5.089000 11.306279 0.106446 C 9.257269 5.653225 0.000000 0.109039 C 10.742258 5.653225 0.000000 0.106442 C 2.049181 16.959675 0.000000 0.109852 C 0.564192 16.959675 0.000000 0.106547 C 0.000034 7.702439 11.306279 0.109868 C 0.000034 6.217450 11.306279 0.106561 C 11.306483 14.910528 11.306279 0.109033 C 11.306483 16.395517 11.306279 0.106440 C 13.355631 16.959675 0.000000 0.109029 C 11.870642 16.959675 0.000000 0.106435 C 20.563719 5.653225 0.000000 0.109862 C 22.048708 5.653225 0.000000 0.106558 S -7.752104 8.030795 16.918716 -0.090132 S -3.554245 -8.030695 16.918716 -0.090126 S 13.683987 2.098946 5.612437 -0.090526 S -2.377504 -2.098913 5.612437 -0.090183 S 3.554312 14.582172 5.693842 -0.090526 S 7.752171 8.030762 5.693842 -0.090182 S 2.377571 -2.098879 17.000121 -0.090127 S 8.928980 2.098980 17.000121 -0.090133 S 19.058621 3.275722 5.693842 -0.090132 S 14.860762 19.337212 5.693842 -0.090128 S -2.377470 9.207571 17.000121 -0.090526 S 13.684021 13.405430 17.000121 -0.090182 S 7.752205 -3.275655 16.918716 -0.090526 S 3.554346 3.275755 16.918716 -0.090182 S 8.928946 13.405396 5.612437 -0.090127 S 2.377537 9.207537 5.612437 -0.090131 N 11.306483 0.820882 11.306279 -0.173550 N 11.306483 7.870453 11.306279 -0.175397 N 0.000034 -0.820815 11.306279 -0.172651 N 0.000034 14.742514 11.306279 -0.173129 N 6.474073 5.653225 0.000000 -0.172641 N 13.523645 5.653225 0.000000 -0.173126 N 4.832377 16.959675 0.000000 -0.173538 N 20.395705 16.959675 0.000000 -0.175394 N 0.000034 10.485635 11.306279 -0.173573 N 0.000034 3.436064 11.306279 -0.175399 N 11.306483 12.127332 11.306279 -0.172646 N 11.306483 -3.435997 11.306279 -0.173106 N 16.138827 16.959675 0.000000 -0.172640 N 9.089255 16.959675 0.000000 -0.173090 N 17.780523 5.653225 0.000000 -0.173568 N 2.217195 5.653225 0.000000 -0.175391 O 14.329841 10.731903 15.748742 -0.187297 O 11.897364 10.005343 13.267240 -0.565457 O 14.096016 10.355164 13.114831 -0.536284 O -3.023298 11.881090 15.748742 -0.187109 O -0.590836 12.607636 13.267240 -0.566886 O -2.789488 12.257814 13.114831 -0.537311 O 16.385094 2.629893 4.442463 -0.187117 O 15.658535 5.062356 1.960961 -0.566098 O 16.008356 2.863703 1.808552 -0.536543 O 17.534282 19.983033 4.442463 -0.186469 O 18.260827 17.550556 1.960961 -0.565423 O 17.911005 19.749208 1.808552 -0.537558 O 3.023365 11.881064 6.863816 -0.187115 O 0.590903 12.607624 9.345318 -0.566085 O 2.789555 12.257803 9.497727 -0.536548 O 8.283126 10.731877 6.863816 -0.186469 O 10.715603 10.005331 9.345318 -0.565411 O 8.516951 10.355153 9.497727 -0.537562 O 5.078685 -2.629826 18.170095 -0.187110 O 4.352140 -5.062289 20.651597 -0.566904 O 4.701962 -2.863636 20.804006 -0.537309 O 6.227873 2.629934 18.170095 -0.187296 O 6.954432 5.062411 20.651597 -0.565474 O 6.604611 2.863759 20.804006 -0.536289 O -3.023324 0.574614 6.863816 -0.187299 O -0.590847 1.301174 9.345318 -0.565460 O -2.789499 0.951353 9.497727 -0.536278 O 14.329815 -0.574573 6.863816 -0.187111 O 11.897353 -1.301119 9.345318 -0.566864 O 14.096005 -0.951297 9.497727 -0.537309 O -5.078577 8.676624 18.170095 -0.187118 O -4.352018 6.244161 20.651597 -0.566033 O -4.701839 8.442814 20.804006 -0.536575 O -6.227765 -8.676516 18.170095 -0.186472 O -6.954310 -6.244039 20.651597 -0.565392 O -6.604488 -8.442691 20.804006 -0.537558 O 8.283152 -0.574547 15.748742 -0.187117 O 10.715614 -1.301107 13.267240 -0.566059 O 8.516962 -0.951286 13.114831 -0.536547 O 3.023391 0.574640 15.748742 -0.186471 O 0.590914 1.301186 13.267240 -0.565414 O 2.789566 0.951364 13.114831 -0.537551 O 6.227832 13.936343 4.442463 -0.187111 O 6.954377 16.368806 1.960961 -0.566829 O 6.604555 14.170153 1.808552 -0.537331 O 5.078644 8.676583 4.442463 -0.187298 O 4.352085 6.244106 1.960961 -0.565445 O 4.701906 8.442758 1.808552 -0.536291 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Co 11.306483 9.996518 11.306279 0.623509 171.799771 0.30218258E+04 0.10712812E+06 23.327309 16.749848 0.456184 1.956154 0.996093 52.888594 146.632852 0.496236 0.348164 -1.198356 -0.000049 -0.005494 -0.000346 0.005505 0.000316 -0.231096 -0.000136 0.269908 0.467399 -0.212855 -0.129884 0.342739 32.665065 22.707666 0.001295 14.929081 44.009449 0.002252 31.278079 1.114639 2 Co 0.000034 12.616449 11.306279 0.623259 171.804451 0.30218791E+04 0.10713145E+06 23.328724 16.750675 0.457335 1.956724 0.996174 52.886522 146.632457 0.496189 0.348192 -1.198320 -0.000013 0.005047 0.000170 0.005050 0.000486 0.230668 -0.000476 0.271219 0.467242 -0.213489 -0.129069 0.342558 32.666443 22.709570 0.001712 -14.931421 44.007723 -0.000864 31.282036 1.114798 3 Co 15.649710 5.653225 0.000000 0.623295 171.798388 0.30217525E+04 0.10712579E+06 23.328188 16.750315 0.457342 1.956734 0.996174 52.885594 146.628844 0.496195 0.348192 -1.198321 -0.005046 0.000012 -0.000171 0.005049 0.000582 -0.000429 0.230663 -0.271361 0.466958 -0.213513 -0.129029 0.342542 32.665671 44.006609 0.001699 -0.000864 22.709024 -14.931065 31.281379 1.114771 4 Co 18.269640 16.959675 0.000000 0.623549 171.787262 0.30215740E+04 0.10711692E+06 23.326298 16.749213 0.456136 1.956161 0.996092 52.886460 146.625212 0.496243 0.348166 -1.198354 0.005494 0.000052 0.000345 0.005505 0.000347 -0.000146 -0.231071 -0.270173 0.466841 -0.212894 -0.129797 0.342691 32.663544 44.007321 0.001286 0.002240 22.706613 14.928334 31.276698 1.114564 5 Co 0.000034 1.309999 11.306279 0.623495 171.796187 0.30217597E+04 0.10712517E+06 23.327013 16.749681 0.456153 1.956152 0.996092 52.888039 146.630816 0.496238 0.348164 -1.198355 0.000052 0.005493 0.000345 0.005504 0.000338 -0.231096 -0.000142 0.270056 0.467125 -0.212883 -0.129848 0.342731 32.664566 22.707324 0.001294 14.928807 44.008780 0.002254 31.277595 1.114781 6 Co 11.306483 -1.309932 11.306279 0.623172 171.826933 0.30223387E+04 0.10715200E+06 23.330677 16.751954 0.457328 1.956688 0.996175 52.890007 146.645831 0.496169 0.348192 -1.198318 0.000015 -0.005047 -0.000170 0.005050 0.000505 0.230708 -0.000471 0.270851 0.468030 -0.213436 -0.129195 0.342631 32.669307 22.711618 0.001706 -14.932874 44.011561 -0.000858 31.284742 1.114812 7 Co 6.963190 16.959675 0.000000 0.623160 171.834079 0.30224894E+04 0.10715875E+06 23.331315 16.752391 0.457329 1.956677 0.996176 52.891085 146.650111 0.496162 0.348193 -1.198317 0.005046 -0.000012 0.000171 0.005049 0.000646 -0.000380 0.230696 -0.270680 0.468344 -0.213404 -0.129224 0.342628 32.670210 44.012877 0.001692 -0.000859 22.712242 -14.933274 31.285511 1.114448 8 Co 4.343260 5.653225 0.000000 0.623478 171.801377 0.30218651E+04 0.10712994E+06 23.327533 16.750031 0.456133 1.956139 0.996093 52.888641 146.633622 0.496230 0.348167 -1.198352 -0.005493 -0.000049 -0.000347 0.005505 0.000212 -0.000078 -0.231105 -0.269965 0.467334 -0.212872 -0.129878 0.342749 32.665326 44.009844 0.001304 0.002248 22.707867 14.929171 31.278265 1.114702 9 H -7.950637 8.706025 19.659358 0.111386 1.174509 0.90218500E+01 0.92482281E+02 1.923243 1.819516 -1.333688 2.242238 0.992653 3.953889 11.808361 0.434206 1.376093 -0.687064 0.014310 -0.024908 0.016873 0.033314 -0.007144 0.000771 -0.006020 -0.008961 -0.001405 -0.008950 -0.002456 0.011405 1.977222 1.561825 -0.205222 -0.000925 2.199342 -0.448609 2.170498 -0.000002 10 H -8.816711 12.627102 19.713628 0.113796 1.273084 0.98114598E+01 0.10230708E+03 1.996631 1.872008 -1.487125 2.169582 0.991785 3.986049 11.853815 0.438552 1.339409 -0.694435 0.003322 0.029828 0.018701 0.035362 -0.004446 -0.001157 0.006014 -0.019091 0.006697 -0.011648 -0.001272 0.012920 2.066423 1.561849 -0.117865 -0.217089 2.416451 0.459150 2.220968 0.000006 11 H 12.446186 11.272576 15.426287 0.088048 1.768429 0.16092984E+02 0.18671927E+03 2.347202 2.284069 -1.470186 2.137185 0.995321 4.304519 12.777250 0.434251 1.215663 -0.723605 -0.019663 0.019858 0.005991 0.028581 -0.001509 -0.001769 -0.005701 0.029556 -0.002891 -0.016531 0.001052 0.015479 2.345733 2.228423 -0.485165 0.123153 2.676863 0.145594 2.131913 -0.000082 12 H 12.633874 9.700981 15.665980 0.098960 1.790181 0.16387922E+02 0.19080874E+03 2.381000 2.320636 -1.453088 2.162691 0.993975 4.141852 12.274343 0.426884 1.232314 -0.721896 -0.017730 -0.026197 0.015593 0.035268 0.012373 -0.002724 -0.003520 0.015808 -0.002840 -0.014453 -0.001683 0.016136 2.379283 2.072111 0.370169 0.033099 2.678358 -0.403767 2.387381 0.000017 13 H -9.427254 -10.225489 21.721623 0.141098 1.049384 0.80424581E+01 0.79313864E+02 1.731734 1.673937 -0.987747 2.402966 0.998722 3.552422 10.072978 0.475363 1.306534 -0.702999 -0.006492 0.000341 -0.013430 0.014920 -0.002962 0.005415 -0.002080 -0.003152 -0.001475 -0.006424 -0.000549 0.006973 1.756351 1.791236 -0.380131 0.046837 1.887647 -0.145080 1.590169 -0.000009 14 H -7.914449 -10.336291 22.228145 0.160224 1.128370 0.84954028E+01 0.84303162E+02 1.773691 1.687455 -1.076517 2.379408 0.997602 3.396306 9.427065 0.491060 1.256932 -0.715165 0.019823 -0.001867 -0.007760 0.021369 -0.001945 -0.003620 0.000860 0.014408 -0.000701 -0.007368 -0.001688 0.009055 1.816397 2.198242 0.487454 -0.023568 1.835683 0.022393 1.415265 -0.000038 15 H 2.211543 0.318843 0.479386 0.149981 1.175734 0.89732912E+01 0.89091858E+02 1.740639 1.671428 -0.971963 2.416155 0.998976 3.256248 8.660253 0.528403 1.167495 -0.738136 -0.002070 -0.010428 0.008232 0.013446 0.001060 -0.000511 -0.000770 -0.006973 0.007600 -0.004932 0.001626 0.003306 1.778790 1.615487 0.045335 -0.412931 1.536920 -0.054112 2.183963 0.000003 16 H -7.625006 8.778392 21.567858 0.140227 0.989730 0.76998601E+01 0.76205559E+02 1.746881 1.702056 -1.337092 2.244198 0.993859 3.882688 11.561612 0.438638 1.410899 -0.679737 0.000542 -0.007787 -0.016030 0.017830 -0.002752 0.000638 0.006263 -0.006255 0.001596 -0.006448 -0.001877 0.008325 1.763865 1.488097 -0.109864 -0.048311 2.072798 0.229855 1.730699 -0.000026 17 H 3.360278 20.708895 0.393459 0.135486 1.234490 0.97815576E+01 0.99469874E+02 1.804028 1.749759 -1.060200 2.360735 0.998519 3.455622 9.373742 0.513148 1.173762 -0.735397 -0.008027 0.004693 0.008776 0.012786 -0.003062 -0.001436 0.000166 0.004763 0.014065 -0.006245 0.001031 0.005214 1.829952 1.633929 0.045834 -0.241546 1.627810 -0.314469 2.228116 -0.000020 18 H -6.758930 10.006274 22.119604 0.157723 0.996147 0.73827740E+01 0.70794309E+02 1.642527 1.583323 -0.804676 2.510100 0.999556 3.231282 8.840562 0.501622 1.273359 -0.712257 0.013214 0.013301 -0.008275 0.020493 0.005604 -0.003605 -0.003003 0.000138 -0.007115 -0.004747 -0.004010 0.008757 1.668928 2.195998 0.292195 -0.008787 1.507942 -0.008724 1.302844 -0.000004 19 H -9.881774 8.866581 21.282940 0.136504 1.264220 0.10383543E+02 0.10853131E+03 1.914595 1.867679 -1.270859 2.266525 0.996207 3.741338 10.718928 0.465164 1.259767 -0.713514 0.008735 -0.010028 -0.010941 0.017221 -0.000861 0.000341 0.006769 -0.002026 -0.005062 -0.007006 -0.000107 0.007113 1.928930 1.669117 -0.003787 -0.164528 2.421397 0.250002 1.696276 -0.000009 20 H 11.892187 10.227878 21.364345 0.141029 1.165722 0.92577295E+01 0.93563975E+02 1.793540 1.749862 -0.920483 2.438209 0.999097 3.439447 9.534626 0.488616 1.240321 -0.719841 -0.005074 0.013859 -0.007412 0.016515 -0.001709 0.003469 -0.001447 -0.006350 -0.004304 -0.005467 0.000232 0.005235 1.797615 2.172163 -0.369454 0.036646 1.723102 -0.106341 1.497580 -0.000003 21 H 1.236926 20.919194 0.076883 0.135372 1.223677 0.98317145E+01 0.10094732E+03 1.850353 1.798876 -1.069581 2.357963 0.998550 3.586666 10.046506 0.483321 1.234254 -0.720176 0.004481 0.003485 0.012220 0.013474 0.002480 -0.000168 -0.000561 0.001954 0.016774 -0.005474 -0.000166 0.005639 1.887209 1.723627 0.085723 -0.354918 1.663222 -0.207591 2.274779 -0.000001 22 H 10.553469 1.024393 9.497274 0.103381 1.322507 0.98913690E+01 0.10077054E+03 1.898484 1.772308 -0.870030 2.463022 0.999028 3.351641 9.071399 0.504865 1.190840 -0.733452 -0.017685 -0.023210 -0.042714 0.051730 0.003594 0.014213 0.001286 -0.009412 0.035670 -0.017954 -0.001172 0.019126 1.945121 1.631358 0.080604 0.107298 2.032474 0.548852 2.171532 -0.000125 23 H 10.503720 3.339953 9.447527 0.133504 1.179012 0.89012454E+01 0.88397069E+02 1.760114 1.685538 -0.890173 2.465251 0.999108 3.214868 8.614201 0.515302 1.196899 -0.731913 -0.013172 0.016433 -0.032097 0.038390 0.000546 0.013080 -0.002840 -0.015668 0.027414 -0.018709 0.002958 0.015751 1.770041 1.557301 -0.195072 0.164249 1.834294 -0.280038 1.918526 -0.000044 24 H 9.581116 5.343459 10.270624 0.130703 1.171330 0.86810706E+01 0.86363022E+02 1.795535 1.693694 -1.023892 2.401307 0.997735 3.379413 9.303931 0.496848 1.239161 -0.719789 -0.027791 -0.015452 -0.016247 0.035709 0.000529 0.014845 0.001578 -0.000610 -0.020907 -0.017628 0.003655 0.013973 1.838070 2.111783 0.310907 0.231765 1.901112 0.101139 1.501314 -0.000042 25 H 9.621820 7.649975 10.311326 0.103359 1.183134 0.80972826E+01 0.80215183E+02 1.891624 1.689578 -1.167285 2.326940 0.995082 3.677116 10.546349 0.467671 1.322052 -0.698962 -0.036847 0.021768 -0.024302 0.049215 -0.000879 0.014567 -0.002543 0.006727 -0.011615 -0.014736 -0.001528 0.016263 2.053285 2.319904 -0.587232 0.528170 2.146252 -0.443285 1.693700 -0.000401 26 H -3.355696 -8.705908 19.659358 0.111560 1.172112 0.89985987E+01 0.92177275E+02 1.920115 1.816796 -1.327650 2.244890 0.992763 3.948825 11.785982 0.434699 1.375526 -0.687188 -0.014404 0.024721 0.016998 0.033280 -0.006996 -0.000700 0.006022 -0.009152 -0.001502 -0.008880 -0.002466 0.011346 1.973874 1.559660 -0.204632 0.001026 2.195354 0.447278 2.166607 -0.000002 27 H -2.489622 9.985915 19.713628 0.113306 1.275696 0.98344061E+01 0.10258160E+03 1.997086 1.872401 -1.487700 2.168975 0.991784 3.989049 11.855465 0.439242 1.336844 -0.694934 -0.003438 -0.030234 0.018670 0.035700 -0.004636 0.001142 -0.005932 -0.019161 0.006741 -0.011770 -0.001161 0.012931 2.066911 1.562111 -0.117873 0.217205 2.416970 -0.459294 2.221653 0.000005 28 H -1.139644 11.340415 15.426287 0.087567 1.765492 0.16053018E+02 0.18607778E+03 2.340802 2.278148 -1.461575 2.140566 0.995268 4.301781 12.749139 0.435843 1.212379 -0.724336 0.019651 -0.020221 0.005683 0.028764 -0.001510 0.001932 0.005625 0.029633 -0.002612 -0.016553 0.001047 0.015505 2.339234 2.222449 -0.483184 -0.122386 2.669123 -0.145057 2.126130 -0.000082 29 H -1.327331 12.912012 15.665980 0.098283 1.789121 0.16372215E+02 0.19054715E+03 2.378020 2.317889 -1.448183 2.164457 0.994002 4.141693 12.264394 0.427663 1.230578 -0.722275 0.017443 0.026196 0.015768 0.035201 0.012473 0.002539 0.003625 0.015898 -0.003313 -0.014535 -0.001722 0.016257 2.376247 2.069787 0.369631 -0.032887 2.674557 0.402997 2.384398 0.000017 30 H -1.879068 10.225618 21.721623 0.141466 1.050910 0.80585647E+01 0.79527867E+02 1.734712 1.676617 -0.987734 2.403157 0.998697 3.556776 10.095208 0.474464 1.308101 -0.702653 0.006405 -0.000404 -0.013645 0.015079 -0.002998 -0.005367 0.001933 -0.003378 -0.000894 -0.006448 -0.000419 0.006867 1.759430 1.794607 -0.381364 -0.047119 1.891010 0.145483 1.592674 -0.000009 31 H -3.391869 10.336422 22.228145 0.160548 1.130824 0.85202681E+01 0.84639480E+02 1.778989 1.692082 -1.089908 2.374184 0.997567 3.399703 9.451617 0.489289 1.260146 -0.714474 -0.019749 0.002146 -0.007737 0.021318 -0.001915 0.003656 -0.000839 0.014086 -0.000754 -0.007193 -0.001750 0.008943 1.822024 2.205876 0.490071 0.023644 1.841376 -0.022565 1.418821 -0.000038 32 H 9.094910 22.294060 0.479386 0.149342 1.177656 0.89902277E+01 0.89290687E+02 1.741471 1.672102 -0.967216 2.417921 0.999004 3.259611 8.667067 0.528792 1.166234 -0.738429 0.002042 0.010551 0.008450 0.013671 0.001014 0.000484 0.000711 -0.007139 0.007988 -0.005061 0.001746 0.003315 1.779692 1.616220 0.045541 0.413478 1.537536 0.054440 2.185319 0.000003 33 H -3.681316 -8.778264 21.567858 0.140591 0.988505 0.76868209E+01 0.76036282E+02 1.744798 1.700113 -1.330415 2.247145 0.993931 3.877499 11.539141 0.439129 1.410068 -0.679909 -0.000283 0.007638 -0.015884 0.017627 -0.002763 -0.000515 -0.006260 -0.006260 0.001503 -0.006368 -0.001979 0.008347 1.761713 1.486457 -0.109820 0.048370 2.069914 -0.229645 1.728768 -0.000026 34 H 7.946174 1.904007 0.393459 0.135938 1.237675 0.98169763E+01 0.99950358E+02 1.809715 1.755051 -1.074587 2.354628 0.998533 3.458828 9.397319 0.511289 1.176611 -0.734730 0.007908 -0.004824 0.008754 0.012745 -0.003077 0.001276 -0.000151 0.004237 0.013722 -0.006044 0.001045 0.004999 1.835827 1.638604 0.045964 0.242463 1.632839 0.316267 2.236037 -0.000020 35 H -4.547389 -10.006143 22.119604 0.158002 0.994686 0.73665932E+01 0.70576771E+02 1.638452 1.579581 -0.796889 2.513077 0.999607 3.227226 8.815916 0.503341 1.270131 -0.712948 -0.013142 -0.013380 -0.008507 0.020593 0.005627 0.003466 0.002922 0.000230 -0.007436 -0.004665 -0.004032 0.008698 1.664707 2.189736 0.291193 0.009039 1.504390 0.008783 1.299996 -0.000004 36 H -1.424550 -8.866455 21.282940 0.136105 1.269593 0.10440556E+02 0.10928912E+03 1.920902 1.873489 -1.282498 2.261239 0.996137 3.749527 10.754342 0.464133 1.260695 -0.713302 -0.008639 0.010414 -0.010459 0.017102 -0.000931 -0.000273 -0.006826 -0.001707 -0.004153 -0.006994 -0.000110 0.007104 1.935395 1.673966 -0.003677 0.165374 2.430772 -0.251452 1.701448 -0.000009 37 H -0.585611 -10.227751 21.364345 0.140734 1.165928 0.92577225E+01 0.93553157E+02 1.792853 1.749102 -0.914713 2.440176 0.999126 3.439536 9.530754 0.489096 1.239246 -0.720080 0.005077 -0.013931 -0.007350 0.016549 -0.001673 -0.003507 0.001397 -0.006076 -0.004682 -0.005444 0.000298 0.005146 1.796950 2.171306 -0.369669 -0.036815 1.722689 0.106396 1.496856 -0.000003 38 H 10.069525 1.693706 0.076883 0.134863 1.225375 0.98487304E+01 0.10116660E+03 1.852224 1.800563 -1.068678 2.358111 0.998513 3.589002 10.055540 0.483038 1.234433 -0.720144 -0.004248 -0.003619 0.012435 0.013630 0.002411 0.000125 0.000623 0.002300 0.016799 -0.005490 -0.000162 0.005652 1.889163 1.725184 0.085846 0.355627 1.664515 0.207761 2.277788 -0.000001 39 H 0.753038 -1.024336 9.497274 0.104370 1.322664 0.98965870E+01 0.10087758E+03 1.902455 1.775836 -0.876610 2.461150 0.999010 3.349761 9.080660 0.502858 1.194956 -0.732525 0.017430 0.023042 -0.042257 0.051190 0.003400 -0.014216 -0.001476 -0.009693 0.035762 -0.017996 -0.001152 0.019148 1.949304 1.634546 0.080667 -0.107427 2.037145 -0.550437 2.176219 -0.000124 40 H 0.802786 -3.339897 9.447527 0.133913 1.178320 0.88960929E+01 0.88348521E+02 1.761089 1.686422 -0.896457 2.463090 0.999049 3.212526 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1.173252 0.90111171E+01 0.92363429E+02 1.923631 1.819805 -1.339067 2.240364 0.992589 3.952669 11.811945 0.433593 1.378168 -0.686667 -0.024539 -0.014325 0.016854 0.033037 0.006995 -0.005981 -0.000786 0.008899 -0.001431 -0.008790 -0.002485 0.011275 1.977668 2.200028 0.205301 -0.448916 1.562038 0.000907 2.170936 -0.000002 44 H 18.280293 3.163570 8.407349 0.113844 1.273301 0.98140032E+01 0.10234519E+03 1.997283 1.872574 -1.490373 2.168377 0.991756 3.986783 11.858545 0.438351 1.339871 -0.694341 0.029784 -0.003369 0.018753 0.035357 0.004497 0.005904 0.001095 0.019194 0.006564 -0.011696 -0.001179 0.012875 2.067162 2.417327 0.117901 0.459311 1.562344 0.217224 2.221814 0.000006 45 H 16.925768 4.513547 4.120008 0.087799 1.772047 0.16130838E+02 0.18723039E+03 2.347787 2.284575 -1.474150 2.135143 0.995263 4.309798 12.786889 0.434912 1.213347 -0.724097 0.020018 0.019666 0.006214 0.028741 0.001491 -0.005910 0.001877 -0.029730 -0.002520 -0.016785 0.001261 0.015524 2.346325 2.677570 0.485452 0.145746 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0.99362689E+02 1.804738 1.750382 -1.069349 2.357539 0.998466 3.452269 9.370714 0.512282 1.175805 -0.734926 -0.008029 -0.004802 0.008627 0.012726 0.003075 -0.001255 -0.000160 0.004485 0.013176 -0.006020 0.001173 0.004847 1.830699 1.634443 -0.045879 -0.241786 1.628430 0.314768 2.229224 -0.000020 239 H 4.547520 1.300307 22.119604 0.157537 0.997897 0.73972951E+01 0.70951977E+02 1.642662 1.583394 -0.802076 2.510725 0.999591 3.233208 8.840291 0.502433 1.270973 -0.712756 0.013400 -0.013541 -0.008467 0.020847 -0.005572 -0.003585 0.002881 -0.000046 -0.007036 -0.004799 -0.003850 0.008648 1.669079 2.196280 -0.292336 -0.008856 1.508076 0.008767 1.302882 -0.000004 240 H 1.424676 2.439995 21.282940 0.136037 1.264247 0.10383472E+02 0.10852578E+03 1.914338 1.867481 -1.269670 2.267217 0.996194 3.741074 10.716451 0.465280 1.259509 -0.713581 0.008835 0.010381 -0.010678 0.017316 0.000814 0.000251 -0.006760 -0.001791 -0.004584 -0.006952 -0.000092 0.007044 1.928644 1.668925 0.003585 -0.164378 2.420946 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3.167625 13.098080 3.412687 -0.172772 36.834409 0.48527445E+03 0.11819252E+05 9.788223 7.470223 -0.199462 1.897232 0.998966 31.356231 94.137896 0.583166 0.431232 -1.046682 0.028921 -0.023518 0.008206 0.038169 -0.019235 -0.016109 -0.021215 0.047575 -0.067475 -0.046737 0.003708 0.043029 11.419397 5.917863 1.816394 2.236539 10.097520 0.411183 18.242808 -0.000024 348 C 2.822324 11.974895 2.682754 0.084994 32.540820 0.40385722E+03 0.92825316E+04 8.966458 6.772343 -0.046606 2.020007 0.998233 25.851361 72.489942 0.625729 0.425874 -1.062665 0.018033 0.000626 0.007494 0.019538 -0.014662 0.004531 -0.001806 0.041376 -0.050174 -0.017450 -0.016734 0.034184 10.717535 5.242914 0.800657 2.615105 10.116175 -1.319608 16.793516 -0.000580 349 C 2.659061 10.785685 3.381482 -0.177061 37.354964 0.48487267E+03 0.11801605E+05 9.844570 7.443396 -0.199445 1.894280 0.998992 31.461741 94.281804 0.587282 0.428495 -1.048831 0.043378 0.005347 0.013866 0.045853 0.000102 -0.007015 0.024624 0.048383 -0.049763 -0.041220 0.007462 0.033757 11.521579 5.184238 0.338867 1.636626 11.706594 -1.725416 17.673906 0.000003 350 C 5.080460 14.224212 6.535934 0.000239 37.523785 0.49938472E+03 0.12137255E+05 9.852148 7.567381 -0.259550 1.905744 0.998839 28.813929 83.834520 0.586049 0.430019 -1.057183 -0.054055 -0.015957 0.017159 0.058916 -0.013767 0.035103 -0.005776 -0.032690 -0.052597 -0.048317 0.009951 0.038366 11.529459 11.809564 -0.060013 0.091207 5.172788 1.094013 17.606024 -0.000480 351 C 1.717698 12.117823 7.389784 -0.159490 27.938487 0.39006732E+03 0.90440828E+04 8.140486 6.541432 -0.369643 1.865263 0.997507 30.378730 90.562126 0.642161 0.411375 -1.053413 0.090514 -0.019168 -0.029024 0.096967 -0.028847 -0.008484 -0.007732 0.113398 -0.107308 -0.051558 -0.030298 0.081856 9.809148 8.231046 -0.544406 -4.207819 6.709831 1.081550 14.486566 -0.004285 352 C 1.740541 12.340112 8.874525 0.616896 22.935647 0.24898656E+03 0.51752304E+04 7.639419 5.719645 -0.128258 2.022594 0.999604 22.348245 63.684291 0.598079 0.492712 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0.11436162E+05 7.777068 7.073422 -0.073942 1.926147 0.998073 33.303101 98.327442 0.641437 0.395805 -1.073271 -0.039542 -0.044277 0.030321 0.066658 0.012065 0.007796 0.012527 0.009502 -0.006901 -0.016275 -0.005687 0.021962 8.165276 8.529074 1.132650 -0.206039 8.422991 -1.330081 7.543763 -0.000074 356 C 1.354515 12.871265 0.889126 -0.519152 28.512643 0.50028613E+03 0.12239162E+05 7.956255 7.246028 -0.048167 1.917342 0.998747 34.429374 102.526672 0.636151 0.393562 -1.074277 0.058709 -0.037111 0.002800 0.069511 -0.003470 -0.009898 0.016666 0.009028 -0.065186 -0.030737 0.008041 0.022696 8.565909 9.773435 -1.228447 2.421847 8.334848 -0.987595 7.589444 -0.000094 357 C -0.441141 -1.507113 12.356858 0.106831 24.786277 0.32008118E+03 0.69830075E+04 7.455077 6.014699 0.331760 2.131031 0.999803 25.462495 70.927279 0.662407 0.423837 -1.057624 0.022258 0.006624 -0.043158 0.049009 -0.004672 0.007592 0.013855 0.075537 0.029845 -0.046676 0.011586 0.035090 8.355496 4.892437 0.517527 -0.510699 12.689031 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4.298748 12.195405 -0.521222 28.541821 0.50093859E+03 0.12258735E+05 7.958424 7.247360 -0.045254 1.917824 0.998725 34.458678 102.618586 0.636559 0.393194 -1.074562 -0.036745 -0.058531 0.002315 0.069148 0.003435 0.015951 0.009753 -0.007945 -0.064702 -0.030013 0.007908 0.022106 8.568533 8.336467 1.227508 -0.987940 9.778750 -2.422468 7.590381 -0.000094 405 C 4.146078 17.400856 1.050579 0.106935 24.785860 0.32010508E+03 0.69834672E+04 7.454959 6.015324 0.331459 2.131135 0.999829 25.460611 70.915350 0.662324 0.423894 -1.057618 0.007793 -0.022112 -0.042517 0.048553 0.004742 0.013981 -0.008576 -0.075014 0.032576 -0.046918 0.011807 0.035111 8.355319 12.690174 -0.518260 0.415902 4.892705 0.509573 7.483079 -0.004935 406 C 2.765109 17.427765 1.091734 -0.176349 31.113451 0.42843218E+03 0.10012518E+05 8.529756 6.860829 0.348766 2.090132 0.999781 29.047435 82.633535 0.636125 0.412005 -1.069503 0.005410 -0.000312 -0.003647 0.006532 -0.006014 -0.014439 0.006987 -0.016791 0.032646 -0.020781 -0.000962 0.021743 9.692492 15.616152 -0.199761 1.017450 5.703944 0.773952 7.757379 -0.000725 407 C -0.145173 17.970021 0.604660 -0.175811 34.234747 0.42256634E+03 0.98518574E+04 9.138328 6.824858 0.252506 2.059963 0.999681 29.049404 82.825737 0.635564 0.413355 -1.067500 -0.009520 -0.000651 -0.007489 0.012130 0.010759 0.010361 0.001027 -0.029136 0.021432 -0.024580 0.007652 0.016928 11.043870 17.769322 -1.293975 -1.276548 9.689568 2.102532 5.672719 -0.001045 408 C 21.093315 17.935649 0.579786 0.102497 28.748570 0.32478439E+03 0.71074158E+04 8.260390 6.045327 0.248508 2.100745 0.999787 25.553317 71.156015 0.663306 0.421964 -1.059404 -0.004162 -0.045522 -0.024605 0.051913 -0.006823 -0.010687 -0.016991 -0.062613 0.103249 -0.051143 0.006698 0.044445 10.099539 15.085536 -0.388987 -0.837257 9.369503 2.921259 5.843578 -0.004676 409 C 19.614220 0.586143 5.490781 0.160891 32.053462 0.39120034E+03 0.89861061E+04 8.940130 6.744704 -0.049064 1.992267 0.999591 26.664160 76.561783 0.611471 0.436072 -1.048664 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0.92825579E+04 8.967584 6.773321 -0.047836 2.019699 0.998263 25.851268 72.500823 0.625507 0.426010 -1.062535 -0.018623 0.001098 0.007127 0.019970 0.014606 -0.004605 -0.002122 0.041009 -0.048973 -0.017543 -0.016299 0.033842 10.718733 5.243663 -0.800684 -2.615647 10.116542 -1.319744 16.795994 -0.000580 413 C 19.953859 -0.520765 3.381482 -0.176386 37.324930 0.48442409E+03 0.11787689E+05 9.838629 7.439578 -0.194454 1.895891 0.999007 31.445461 94.214010 0.587491 0.428452 -1.048881 -0.043227 0.005851 0.013728 0.045730 0.000219 0.007260 0.024645 0.048133 -0.049227 -0.041126 0.007420 0.033706 11.513778 5.181192 -0.338756 -1.634685 11.699296 -1.724360 17.660847 0.000003 414 C 17.532479 2.917762 6.535934 0.000141 37.523215 0.49936680E+03 0.12136059E+05 9.849499 7.565220 -0.260801 1.905478 0.998823 28.814556 83.819016 0.586399 0.429788 -1.057381 0.053480 -0.016091 0.017187 0.058433 0.013421 -0.036356 -0.005316 -0.031558 -0.055444 -0.049651 0.011173 0.038478 11.526545 11.806272 0.060272 -0.090082 5.171499 1.093907 17.601865 -0.000479 415 C -1.717654 0.811373 7.389784 -0.160985 27.982057 0.39080818E+03 0.90656128E+04 8.147416 6.546360 -0.370127 1.864645 0.997542 30.410325 90.679813 0.642104 0.411214 -1.053510 -0.091407 -0.020803 -0.028473 0.097973 0.029184 0.008629 -0.006675 0.113413 -0.109040 -0.050761 -0.031581 0.082342 9.818518 8.238556 0.545489 4.213556 6.714415 1.082549 14.502584 -0.004287 416 C -1.740489 1.033662 8.874525 0.616262 22.938764 0.24901248E+03 0.51759488E+04 7.640199 5.720039 -0.128651 2.022493 0.999595 22.350909 63.694806 0.598039 0.492729 -1.003998 0.019961 0.009888 0.026825 0.034868 -0.015076 0.019129 -0.019096 -0.143544 -0.197796 -0.076409 -0.032440 0.108849 9.409365 10.555133 1.188630 3.643989 4.860731 1.550690 12.812232 -0.002417 417 C 19.930109 0.731078 1.156406 0.281658 25.727203 0.36357651E+03 0.81869504E+04 7.990790 6.648439 -0.484642 1.897261 0.996185 24.210377 68.468703 0.596630 0.455906 -1.038729 -0.000789 -0.002994 -0.053847 0.053936 0.009134 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0.998725 34.458713 102.618731 0.636559 0.393194 -1.074562 -0.058531 -0.036745 0.002315 0.069148 0.003435 0.009753 0.015951 0.007944 -0.064702 -0.030013 0.007908 0.022105 8.568541 9.778760 1.227508 -2.422473 8.336474 -0.987947 7.590390 -0.000095 421 C 0.441214 9.799337 12.356858 0.106932 24.785704 0.32010354E+03 0.69834176E+04 7.454906 6.015299 0.331513 2.131153 0.999829 25.460500 70.914704 0.662328 0.423892 -1.057620 -0.022115 0.007793 -0.042518 0.048555 0.004744 -0.008576 0.013982 0.075010 0.032576 -0.046916 0.011807 0.035109 8.355247 4.892683 -0.518267 0.509560 12.690030 0.415875 7.483027 -0.004941 422 C 0.468124 8.418367 12.398013 -0.176340 31.113329 0.42843100E+03 0.10012484E+05 8.529729 6.860817 0.348765 2.090131 0.999781 29.047413 82.633464 0.636126 0.412005 -1.069503 -0.000312 0.005410 -0.003648 0.006532 -0.006016 0.006986 -0.014439 0.016788 0.032640 -0.020780 -0.000962 0.021742 9.692443 5.703935 -0.199770 0.773956 15.616018 1.017421 7.757377 -0.000725 423 C 1.010380 5.508085 11.910939 -0.175805 34.234662 0.42256494E+03 0.98518163E+04 9.138310 6.824844 0.252508 2.059964 0.999681 29.049363 82.825579 0.635565 0.413355 -1.067500 -0.000650 -0.009520 -0.007490 0.012130 0.010759 0.001027 0.010361 0.029132 0.021430 -0.024579 0.007652 0.016927 11.043843 9.689550 -1.293953 2.102527 17.769275 -1.276536 5.672706 -0.001044 424 C 0.976008 4.133673 11.886065 0.102493 28.748613 0.32478480E+03 0.71074279E+04 8.260398 6.045331 0.248506 2.100744 0.999787 25.553359 71.156176 0.663306 0.421964 -1.059404 -0.045522 -0.004161 -0.024606 0.051914 -0.006822 -0.016991 -0.010688 0.062618 0.103254 -0.051146 0.006699 0.044447 10.099549 9.369510 -0.388976 2.921261 15.085555 -0.837252 5.843582 -0.004681 425 C 14.305163 -0.586110 5.490781 0.161220 32.054805 0.39122756E+03 0.89869342E+04 8.940393 6.744800 -0.038554 1.995710 0.999622 26.665536 76.567894 0.611482 0.436054 -1.048669 0.039939 0.008840 0.079645 0.089536 0.024158 -0.005476 0.000946 0.115149 0.082832 -0.076282 0.026440 0.049842 10.697518 5.154374 -1.084933 -1.775298 10.080185 -0.242723 16.857994 -0.000515 426 C 14.555260 -1.771480 4.799289 -0.004516 37.718510 0.50144108E+03 0.12192065E+05 9.858122 7.558831 -0.239197 1.909402 0.998850 28.865141 83.827206 0.589560 0.427288 -1.059536 0.035413 -0.040487 -0.013208 0.055387 0.023211 0.012999 -0.036456 0.002389 -0.043976 -0.052167 0.013501 0.038665 11.537523 6.216196 -2.298000 1.009926 10.558441 0.734908 17.837932 -0.000366 427 C 14.474075 20.821290 3.412687 -0.172687 36.861034 0.48568926E+03 0.11832623E+05 9.796872 7.476918 -0.206293 1.895227 0.998990 31.367212 94.203150 0.582459 0.431636 -1.046371 0.028356 0.023196 0.007570 0.037409 0.019412 -0.016351 0.021534 0.047820 -0.068734 -0.047355 0.003894 0.043461 11.429716 5.923346 -1.817404 2.241012 10.102735 -0.415313 18.263068 -0.000024 428 C 14.128774 -0.668429 2.682754 0.085144 32.521416 0.40357821E+03 0.92749120E+04 8.964558 6.771250 -0.043352 2.021144 0.998272 25.842334 72.470019 0.625580 0.426031 -1.062522 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9.478812 0.041504 10.984102 -0.000011 434 C 13.834573 0.508792 0.429639 -0.509093 27.282021 0.43497653E+03 0.10266754E+05 7.687693 6.724184 0.078942 1.980587 0.998210 32.592734 95.063030 0.665724 0.389802 -1.077795 0.008248 -0.061521 0.032467 0.070049 -0.005807 -0.001873 0.007775 0.000714 -0.005080 -0.009135 -0.001545 0.010680 8.305903 7.119316 -0.140754 1.264094 9.926239 -1.553623 7.872156 -0.000057 435 C 14.960696 20.912411 0.518280 -0.505015 27.568646 0.47451738E+03 0.11450445E+05 7.778861 7.075335 -0.075310 1.925634 0.998138 33.320603 98.382059 0.641597 0.395615 -1.073428 -0.039719 0.043975 0.030429 0.066613 -0.012425 0.008212 -0.012084 0.010062 -0.005917 -0.016076 -0.006183 0.022259 8.167119 8.528668 -1.133696 -0.205944 8.424997 1.332019 7.547691 -0.000074 436 C 12.660965 21.048090 0.889126 -0.519243 28.490294 0.49971608E+03 0.12221251E+05 7.946515 7.236181 -0.044473 1.918442 0.998736 34.424820 102.483314 0.637363 0.392940 -1.074744 0.059470 0.037063 0.002666 0.070124 0.003966 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8.902068 16.105568 -0.004469 37.714906 0.50137453E+03 0.12190480E+05 9.859487 7.559785 -0.241842 1.908684 0.998851 28.862592 83.829754 0.589332 0.427453 -1.059396 0.040764 0.035265 -0.012625 0.055359 -0.023696 0.037222 0.013379 -0.002548 -0.044383 -0.053287 0.013911 0.039376 11.539409 10.560320 2.298612 -0.736794 6.216950 1.009591 17.840956 -0.000365 443 C -3.861561 8.820884 14.718966 -0.172772 36.834416 0.48527464E+03 0.11819260E+05 9.788233 7.470232 -0.199473 1.897229 0.998966 31.356221 94.137922 0.583165 0.431233 -1.046682 -0.023517 0.028922 0.008206 0.038169 -0.019236 -0.021215 -0.016108 -0.047575 -0.067475 -0.046737 0.003708 0.043029 11.419411 10.097518 1.816394 0.411188 5.917872 2.236548 18.242842 -0.000024 444 C -4.984746 8.475582 13.989033 0.084994 32.540815 0.40385733E+03 0.92825359E+04 8.966462 6.772347 -0.046606 2.020008 0.998233 25.851355 72.489957 0.625728 0.425875 -1.062664 0.000626 0.018034 0.007494 0.019539 -0.014663 -0.001806 0.004531 -0.041376 -0.050176 -0.017450 -0.016735 0.034185 10.717541 10.116171 0.800657 -1.319604 5.242918 2.615110 16.793533 -0.000579 445 C -6.173957 8.312319 14.687761 -0.177061 37.354953 0.48487268E+03 0.11801606E+05 9.844572 7.443398 -0.199450 1.894279 0.998992 31.461739 94.281823 0.587282 0.428495 -1.048830 0.005347 0.043379 0.013866 0.045854 0.000102 0.024624 -0.007015 -0.048383 -0.049764 -0.041219 0.007462 0.033757 11.521581 11.706586 0.338867 -1.725397 5.184239 1.636628 17.673917 0.000003 446 C -2.735430 10.733718 17.842213 0.000238 37.523811 0.49938506E+03 0.12137266E+05 9.852154 7.567384 -0.259552 1.905743 0.998839 28.813945 83.834594 0.586048 0.430019 -1.057183 -0.015955 -0.054055 0.017159 0.058914 -0.013766 -0.005776 0.035103 0.032690 -0.052596 -0.048318 0.009952 0.038366 11.529467 5.172790 -0.060012 1.094012 11.809582 0.091213 17.606028 -0.000479 447 C -4.841819 7.370956 18.696063 -0.159497 27.938609 0.39006917E+03 0.90441311E+04 8.140498 6.541439 -0.369634 1.865266 0.997507 30.378743 90.562009 0.642162 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27.330660 0.43602550E+03 0.10297498E+05 7.698827 6.734794 0.076343 1.979761 0.998173 32.623644 95.174399 0.664842 0.390093 -1.077617 0.060600 0.008887 0.032690 0.069425 0.006391 -0.008266 -0.002827 -0.001403 -0.006791 -0.009732 -0.002237 0.011970 8.318318 9.942856 0.143663 1.559735 7.124799 1.268403 7.887300 -0.000057 451 C -3.952700 9.307505 11.824559 -0.503400 27.549496 0.47403489E+03 0.11436192E+05 7.777079 7.073429 -0.073960 1.926141 0.998073 33.303177 98.327785 0.641437 0.395805 -1.073271 -0.044277 -0.039543 0.030321 0.066659 0.012063 0.012526 0.007795 -0.009500 -0.006899 -0.016273 -0.005687 0.021960 8.165287 8.422996 1.132637 -1.330080 8.529101 -0.206038 7.543765 -0.000073 452 C -4.088376 7.007774 12.195405 -0.519150 28.512616 0.50028523E+03 0.12239136E+05 7.956250 7.246021 -0.048167 1.917342 0.998747 34.429364 102.526652 0.636151 0.393562 -1.074277 -0.037110 0.058709 0.002800 0.069511 -0.003469 0.016666 -0.009898 -0.009028 -0.065188 -0.030737 0.008041 0.022695 8.565906 8.334842 -1.228453 -0.987593 9.773436 2.421845 7.589439 -0.000094 453 C 15.452528 16.518500 1.050579 0.106834 24.786256 0.32008058E+03 0.69829903E+04 7.455071 6.014691 0.331754 2.131029 0.999803 25.462467 70.927153 0.662408 0.423837 -1.057624 0.006625 0.022258 -0.043157 0.049009 -0.004672 0.013855 0.007593 -0.075536 0.029841 -0.046675 0.011584 0.035091 8.355492 12.689031 0.517524 0.418005 4.892431 -0.510696 7.485014 -0.004931 454 C 14.071559 16.491591 1.091734 -0.177800 31.182929 0.42965794E+03 0.10048750E+05 8.543168 6.871075 0.349041 2.089728 0.999794 29.088521 82.792714 0.635564 0.412057 -1.069425 0.005061 0.000460 -0.003845 0.006373 0.005973 -0.013860 -0.006182 -0.017427 0.033126 -0.020749 -0.000135 0.020884 9.708703 15.646084 0.199251 1.022073 5.712529 -0.774070 7.767494 -0.000727 455 C 11.161277 15.949332 0.604660 -0.176472 34.295134 0.42345867E+03 0.98786065E+04 9.154107 6.836711 0.247755 2.058206 0.999681 29.073600 82.939899 0.634318 0.413918 -1.067057 -0.009484 0.000740 -0.006910 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-0.240375 1.909005 0.998856 28.873522 83.852668 0.589563 0.427227 -1.059592 -0.040874 -0.035579 -0.013129 0.055758 -0.023188 -0.036698 -0.013123 -0.001587 -0.044005 -0.052347 0.013386 0.038961 11.539166 10.561055 2.299301 0.733565 6.217865 -1.010206 17.838578 -0.000366 459 C 15.168099 13.792104 14.718966 -0.170654 36.799116 0.48469971E+03 0.11802573E+05 9.789440 7.472447 -0.206182 1.895738 0.998962 31.327885 94.063369 0.582261 0.432000 -1.046144 0.022686 -0.029515 0.007340 0.037943 -0.019439 0.021401 0.016574 -0.046334 -0.067362 -0.046985 0.004263 0.042721 11.420423 10.094847 1.816238 -0.416646 5.919649 -2.239049 18.246772 -0.000024 460 C -6.321621 14.137400 13.989033 0.085291 32.509125 0.40340165E+03 0.92697243E+04 8.962360 6.769616 -0.045811 2.020524 0.998241 25.835028 72.442156 0.625684 0.426012 -1.062547 0.000067 -0.017937 0.008122 0.019691 -0.015550 0.002089 -0.004581 -0.040102 -0.048077 -0.017588 -0.016302 0.033890 10.712699 10.108664 0.799438 1.319466 5.241209 -2.614453 16.788223 -0.000580 461 C -5.132406 14.300668 14.687761 -0.177385 37.389375 0.48540819E+03 0.11818054E+05 9.852094 7.449339 -0.197504 1.894606 0.999008 31.477905 94.347884 0.586824 0.428706 -1.048688 -0.004452 -0.042550 0.012912 0.044689 0.000120 -0.024978 0.007455 -0.049037 -0.050559 -0.041846 0.007492 0.034354 11.530791 11.712557 0.337954 1.730411 5.188227 -1.638499 17.691588 0.000002 462 C -8.570915 11.879288 17.842213 -0.000369 37.529355 0.49949579E+03 0.12139808E+05 9.849992 7.565957 -0.256069 1.906748 0.998809 28.817939 83.827167 0.586407 0.429761 -1.057412 0.015420 0.053748 0.016464 0.058289 -0.014039 0.005704 -0.035338 0.031460 -0.053878 -0.048459 0.009859 0.038600 11.526702 5.171727 -0.060129 -1.093152 11.806638 -0.090837 17.601740 -0.000480 463 C -6.464520 -7.370845 18.696063 -0.162268 28.035131 0.39164359E+03 0.90907375E+04 8.167412 6.561442 -0.369054 1.865268 0.997490 30.428740 90.792580 0.640117 0.412229 -1.052757 0.018788 -0.090817 -0.028555 0.097037 -0.028832 0.007396 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6.094406 1.050579 0.107038 24.762886 0.31969871E+03 0.69723134E+04 7.448588 6.009503 0.335513 2.132515 0.999785 25.448853 70.868520 0.662983 0.423611 -1.057805 -0.005811 -0.021806 -0.043170 0.048713 -0.003719 -0.014179 -0.008800 -0.075081 0.030125 -0.046564 0.010992 0.035572 8.348140 12.676819 0.516002 -0.420103 4.888365 0.510352 7.479236 -0.004937 470 C 19.847798 6.121315 1.091734 -0.178516 31.194926 0.42984688E+03 0.10054260E+05 8.546608 6.873870 0.346687 2.088915 0.999782 29.091954 82.806630 0.635257 0.412211 -1.069327 -0.004362 -0.000740 -0.002951 0.005318 0.006059 0.013985 0.007021 -0.017560 0.033573 -0.020874 -0.000780 0.021654 9.713396 15.656469 0.198656 -1.025657 5.714765 0.773058 7.768954 -0.000728 471 C 0.145177 6.663571 0.604660 -0.177218 34.338653 0.42413430E+03 0.98983797E+04 9.160990 6.841260 0.246104 2.057522 0.999675 29.097306 83.026203 0.634228 0.413809 -1.067120 0.009187 -0.000977 -0.007640 0.011989 -0.009883 -0.010739 0.000613 -0.029849 0.022771 -0.024876 0.008534 0.016341 11.073564 17.824786 1.304999 1.284250 9.710227 2.105934 5.685679 -0.001043 472 C 1.519589 6.629199 0.579786 0.105514 28.660107 0.32351871E+03 0.70726176E+04 8.242724 6.032328 0.252687 2.102722 0.999779 25.504804 70.978970 0.664238 0.421795 -1.059539 0.005180 -0.045937 -0.024406 0.052275 0.006614 0.010332 -0.015924 -0.062739 0.101064 -0.050659 0.007595 0.043064 10.077410 15.045487 0.394326 0.838191 9.353576 2.917302 5.833168 -0.004675 473 C 8.307804 -0.586076 17.121777 0.161244 32.066672 0.39139012E+03 0.89919150E+04 8.943542 6.746885 -0.042785 1.994234 0.999602 26.672938 76.603167 0.611274 0.436142 -1.048580 -0.039766 0.008032 -0.080548 0.090188 -0.024091 -0.006090 -0.001546 0.115589 0.081537 -0.076275 0.025864 0.050411 10.701517 5.156081 1.085802 -1.776024 10.084205 0.242408 16.864265 -0.000515 474 C 8.057707 -1.771442 17.813269 -0.004468 37.714917 0.50137461E+03 0.12190484E+05 9.859493 7.559788 -0.241845 1.908683 0.998851 28.862599 83.829814 0.589331 0.427453 -1.059396 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0.11801611E+05 9.844574 7.443398 -0.199445 1.894280 0.998992 31.461751 94.281854 0.587282 0.428495 -1.048831 -0.043379 -0.005347 -0.013866 0.045854 0.000102 -0.007015 0.024624 0.048382 -0.049763 -0.041219 0.007462 0.033757 11.521584 5.184240 0.338866 1.636629 11.706591 -1.725415 17.673920 0.000003 478 C 6.226057 -2.917695 16.076624 0.000239 37.523808 0.49938511E+03 0.12137268E+05 9.852156 7.567386 -0.259552 1.905743 0.998839 28.813943 83.834604 0.586048 0.430019 -1.057182 0.054055 0.015956 -0.017159 0.058915 -0.013766 0.035103 -0.005776 -0.032689 -0.052596 -0.048318 0.009952 0.038366 11.529467 11.809584 -0.060014 0.091203 5.172791 1.094014 17.606028 -0.000479 479 C 9.588819 -0.811306 15.222774 -0.159491 27.938515 0.39006728E+03 0.90440800E+04 8.140486 6.541427 -0.369636 1.865265 0.997507 30.378716 90.562011 0.642162 0.411374 -1.053414 -0.090515 0.019169 0.029025 0.096968 -0.028847 -0.008482 -0.007732 0.113397 -0.107308 -0.051558 -0.030297 0.081855 9.809162 8.231051 -0.544409 -4.207838 6.709824 1.081560 14.486611 -0.004286 480 C 9.565976 -1.033595 13.738033 0.616893 22.935696 0.24898678E+03 0.51752388E+04 7.639436 5.719650 -0.128274 2.022589 0.999604 22.348318 63.684640 0.598078 0.492713 -1.004014 0.019943 -0.010182 -0.026834 0.034949 0.015165 -0.018666 -0.018620 -0.141586 -0.201658 -0.076770 -0.031653 0.108423 9.408152 10.554321 -1.188685 -3.643199 4.860448 1.550989 12.809686 -0.002414 481 C 8.623719 -0.731011 21.456152 0.282403 25.710822 0.36327540E+03 0.81782380E+04 7.987542 6.645923 -0.484407 1.897356 0.996184 24.198350 68.420109 0.596728 0.455938 -1.038740 -0.001293 0.003503 0.053489 0.053619 -0.008169 0.001918 -0.001798 0.001862 -0.097761 -0.032708 0.008072 0.024636 9.194844 7.144118 0.463847 1.527552 9.466943 -0.040868 10.973472 -0.000011 482 C 8.778394 0.508856 22.182919 -0.510988 27.330655 0.43602548E+03 0.10297497E+05 7.698825 6.734794 0.076343 1.979761 0.998173 32.623652 95.174399 0.664842 0.390093 -1.077617 -0.008887 -0.060600 -0.032690 0.069426 0.006391 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0.999803 25.462552 70.927541 0.662406 0.423837 -1.057623 -0.022257 -0.006625 0.043158 0.049009 -0.004672 0.007592 0.013856 0.075537 0.029842 -0.046676 0.011586 0.035090 8.355522 4.892445 0.517526 -0.510700 12.689084 0.417996 7.485038 -0.004932 486 C 11.774567 14.194600 10.214545 -0.177798 31.182945 0.42965809E+03 0.10048753E+05 8.543169 6.871073 0.349042 2.089728 0.999794 29.088532 82.792736 0.635564 0.412057 -1.069425 -0.000459 -0.005060 0.003846 0.006372 0.005973 -0.006182 -0.013860 0.017426 0.033124 -0.020749 -0.000135 0.020884 9.708707 5.712528 0.199253 -0.774074 15.646102 1.022063 7.767492 -0.000726 487 C 12.316826 17.104882 10.701619 -0.176468 34.295144 0.42345899E+03 0.98786158E+04 9.154106 6.836713 0.247753 2.058205 0.999681 29.073607 82.939925 0.634318 0.413918 -1.067057 -0.000740 0.009484 0.006910 0.011758 -0.010826 -0.001205 0.010290 0.027566 0.024802 -0.024372 0.007684 0.016688 11.064494 9.702442 1.303279 -2.103986 17.809471 -1.282652 5.681570 -0.001042 488 C 12.282455 -4.133606 10.726493 0.103208 28.712203 0.32427426E+03 0.70932843E+04 8.252520 6.039486 0.249494 2.101406 0.999800 25.531730 71.075151 0.663823 0.421812 -1.059526 -0.046104 0.003789 0.025070 0.052616 0.005730 0.016541 -0.010761 0.063626 0.101866 -0.051127 0.007163 0.043964 10.089631 9.363792 0.393021 -2.920249 15.065794 -0.838519 5.839306 -0.004677 489 C 2.998747 0.586177 17.121777 0.161048 32.057583 0.39122053E+03 0.89861037E+04 8.938171 6.742719 -0.040471 1.995212 0.999628 26.664550 76.544725 0.611895 0.435792 -1.048900 0.040124 -0.007801 -0.079726 0.089593 -0.024430 0.005888 0.000824 0.115490 0.081830 -0.076377 0.025954 0.050422 10.695590 5.153450 1.084702 1.775298 10.077072 -0.243637 16.856247 -0.000515 490 C 3.248848 1.771547 17.813269 -0.005145 37.734381 0.50175145E+03 0.12201291E+05 9.859806 7.560629 -0.240378 1.909005 0.998856 28.873512 83.852635 0.589563 0.427227 -1.059592 0.035580 0.040874 0.013129 0.055758 -0.023188 -0.013123 -0.036698 0.001586 -0.044006 -0.052347 0.013385 0.038961 11.539160 6.217862 2.299299 -1.010205 10.561053 0.733572 17.838563 -0.000366 491 C 3.167672 1.791677 19.199871 -0.170653 36.799096 0.48469970E+03 0.11802572E+05 9.789434 7.472445 -0.206178 1.895739 0.998962 31.327880 94.063331 0.582262 0.432000 -1.046144 0.029516 -0.022687 -0.007340 0.037944 -0.019439 0.016574 0.021401 0.046333 -0.067362 -0.046984 0.004263 0.042721 11.420412 5.919645 1.816236 -2.239046 10.094843 -0.416634 18.246748 -0.000024 492 C 2.822375 0.668496 19.929804 0.085291 32.509148 0.40340191E+03 0.92697316E+04 8.962363 6.769617 -0.045811 2.020524 0.998241 25.835036 72.442176 0.625684 0.426012 -1.062547 0.017938 -0.000067 -0.008122 0.019691 -0.015550 -0.004582 0.002089 0.040102 -0.048076 -0.017588 -0.016302 0.033890 10.712703 5.241211 0.799433 -2.614457 10.108669 1.319482 16.788230 -0.000580 493 C 2.659108 -0.520718 19.231076 -0.177384 37.389385 0.48540798E+03 0.11818047E+05 9.852094 7.449336 -0.197501 1.894607 0.999008 31.477900 94.347854 0.586824 0.428706 -1.048688 0.042551 0.004452 -0.012912 0.044690 0.000121 0.007455 -0.024978 0.049036 -0.050559 -0.041845 0.007492 0.034353 11.530792 5.188226 0.337950 -1.638500 11.712558 1.730424 17.691592 0.000002 494 C 5.080488 2.917790 16.076624 -0.000370 37.529308 0.49949511E+03 0.12139787E+05 9.849981 7.565950 -0.256067 1.906749 0.998809 28.817923 83.827088 0.586407 0.429761 -1.057413 -0.053747 -0.015420 -0.016464 0.058289 -0.014039 -0.035338 0.005704 -0.031461 -0.053877 -0.048459 0.009859 0.038600 11.526684 11.806628 -0.060134 -0.090833 5.171723 -1.093155 17.601700 -0.000479 495 C 1.717721 0.811396 15.222774 -0.162265 28.035030 0.39164180E+03 0.90906854E+04 8.167391 6.561426 -0.369048 1.865271 0.997490 30.428660 90.792283 0.640118 0.412229 -1.052757 0.090817 -0.018788 0.028554 0.097036 -0.028832 0.008993 0.007395 0.113354 -0.105114 -0.051449 -0.030084 0.081533 9.846540 8.261325 -0.549562 4.234898 6.723205 -1.089572 14.555090 -0.004291 496 C 1.740556 1.033676 13.738033 0.617350 22.919662 0.24875026E+03 0.51692347E+04 7.636563 5.717152 -0.129424 2.022566 0.999640 22.340278 63.660679 0.598158 0.492751 -1.003967 -0.018860 0.008984 -0.026235 0.033536 0.014952 0.018543 0.018986 -0.141789 -0.200614 -0.076488 -0.031899 0.108386 9.405079 10.551758 -1.188645 3.643895 4.859105 -1.549924 12.804374 -0.002414 497 C 2.682858 0.731139 21.456152 0.282506 25.712010 0.36328839E+03 0.81786473E+04 7.988356 6.646255 -0.488471 1.896091 0.996218 24.199670 68.425526 0.596681 0.455967 -1.038718 0.001334 -0.002568 0.053543 0.053621 -0.009270 -0.001771 0.002050 0.001179 -0.094221 -0.031538 0.006417 0.025120 9.196085 7.145796 0.465125 -1.527965 9.468866 0.041577 10.973593 -0.000011 498 C 2.528188 -0.508725 22.182919 -0.510773 27.317968 0.43578608E+03 0.10290567E+05 7.696997 6.733334 0.074492 1.979218 0.998161 32.611856 95.138230 0.664847 0.390138 -1.077572 0.009237 0.061381 -0.034117 0.070830 0.005197 0.002535 0.008326 0.000606 -0.006892 -0.009405 -0.001659 0.011063 8.316143 7.122543 0.146478 -1.266784 9.941195 -1.558606 7.884692 -0.000058 499 C 3.654310 1.700556 22.094278 -0.505194 27.571148 0.47451447E+03 0.11449685E+05 7.777017 7.073011 -0.071902 1.926606 0.998162 33.321058 98.361586 0.642054 0.395358 -1.073665 -0.039077 -0.043915 -0.031082 0.066496 0.011931 -0.007670 -0.012242 0.010211 -0.008456 -0.016208 -0.005535 0.021744 8.165352 8.530518 1.132840 0.206668 8.423817 1.329441 7.541720 -0.000075 500 C 1.354577 1.564877 21.723432 -0.519747 28.534072 0.50079438E+03 0.12254940E+05 7.961357 7.250712 -0.050912 1.916424 0.998723 34.445518 102.595143 0.635801 0.393671 -1.074183 0.058541 -0.036417 -0.002212 0.068980 -0.003532 0.009376 -0.016105 0.008839 -0.063624 -0.029785 0.007734 0.022052 8.571679 9.781009 -1.230050 -2.424287 8.340862 0.988731 7.593166 -0.000095 501 C -0.441147 9.799331 10.255700 0.107038 24.762920 0.31969902E+03 0.69723245E+04 7.448601 6.009509 0.335495 2.132510 0.999785 25.448893 70.868747 0.662982 0.423612 -1.057804 0.021804 0.005811 0.043170 0.048712 -0.003718 -0.008800 -0.014179 0.075084 0.030131 -0.046566 0.010993 0.035573 8.348157 4.888371 0.516004 0.510356 12.676845 -0.420104 7.479254 -0.004940 502 C -0.468057 8.418361 10.214545 -0.178513 31.194889 0.42984606E+03 0.10054236E+05 8.546598 6.873860 0.346693 2.088917 0.999782 29.091924 82.806503 0.635258 0.412211 -1.069327 0.000740 0.004361 0.002951 0.005318 0.006059 0.007021 0.013985 0.017560 0.033571 -0.020873 -0.000780 0.021653 9.713388 5.714759 0.198659 0.773059 15.656463 -1.025649 7.768941 -0.000728 503 C -1.010313 5.508082 10.701619 -0.177215 34.338551 0.42413291E+03 0.98983386E+04 9.160969 6.841246 0.246112 2.057524 0.999675 29.097264 83.026030 0.634229 0.413809 -1.067121 0.000977 -0.009187 0.007641 0.011989 -0.009883 0.000613 -0.010740 0.029848 0.022770 -0.024875 0.008534 0.016341 11.073536 9.710213 1.304998 2.105932 17.824729 1.284248 5.685667 -0.001044 504 C -0.975941 4.133670 10.726493 0.105515 28.660139 0.32351920E+03 0.70726329E+04 8.242739 6.032339 0.252659 2.102714 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0.078842 7.726444 5.934597 -0.170231 -0.150575 10.352353 -0.961874 6.892381 0.004525 621 O 8.283152 -0.574547 15.748742 -0.187117 30.354087 0.41244756E+03 0.93378806E+04 8.036776 6.446465 -0.260414 2.018230 0.997975 23.799501 61.971679 0.716013 0.377838 -1.117466 0.145616 -0.026699 0.068526 0.163134 -0.036409 -0.107800 0.016790 0.206525 0.294197 -0.158539 -0.031424 0.189963 9.764152 8.473735 -0.599650 -4.284489 5.489028 0.783775 15.329693 -0.000571 622 O 10.715614 -1.301107 13.267240 -0.566059 40.394457 0.53211396E+03 0.12788123E+05 9.406143 7.102910 0.239530 2.101461 0.998653 28.445767 75.323836 0.716811 0.355549 -1.139128 -0.041745 0.000902 -0.007376 0.042402 -0.003728 -0.071476 0.004293 0.015129 0.041170 -0.064559 -0.014770 0.079329 12.151916 14.663691 -1.970642 -8.466724 7.629293 1.788364 14.162765 -0.014887 623 O 8.516962 -0.951286 13.114831 -0.536547 29.940146 0.50022135E+03 0.11772651E+05 7.480444 6.860330 0.918645 2.344670 0.998808 27.108650 69.775847 0.737624 0.352825 -1.147591 -0.013746 0.011032 0.044911 0.048246 0.016730 0.058126 -0.031360 -0.035810 -0.320499 -0.133589 0.055045 0.078545 7.719415 10.343643 -0.169919 0.961863 5.929528 0.150557 6.885074 0.004529 624 O 3.023391 0.574640 15.748742 -0.186471 30.345438 0.41225230E+03 0.93323593E+04 8.035113 6.444669 -0.261439 2.017947 0.997889 23.795132 61.956745 0.716157 0.377807 -1.117489 -0.145792 0.026872 0.068178 0.163173 -0.036545 0.108379 -0.016936 0.206903 0.292729 -0.158518 -0.031941 0.190459 9.762647 8.470115 -0.599855 4.284174 5.488504 -0.784427 15.329322 -0.000571 625 O 0.590914 1.301186 13.267240 -0.565414 40.388841 0.53195062E+03 0.12783004E+05 9.405168 7.101295 0.239856 2.101633 0.998649 28.442522 75.307649 0.716984 0.355496 -1.139189 0.043055 -0.000815 -0.007019 0.043631 -0.003945 0.071553 -0.004452 0.016853 0.039107 -0.064297 -0.015318 0.079615 12.152005 14.665177 -1.971127 8.467717 7.628418 -1.788560 14.162419 -0.014899 626 O 2.789566 0.951364 13.114831 -0.537551 29.976471 0.50104208E+03 0.11797142E+05 7.487250 6.866705 0.850668 2.322366 0.998325 27.125734 69.841732 0.737139 0.352902 -1.147495 0.015110 -0.010839 0.044225 0.047975 0.016499 -0.057529 0.031228 -0.037030 -0.319790 -0.133015 0.054173 0.078842 7.726373 10.352258 -0.170227 -0.961877 5.934545 -0.150573 6.892315 0.004525 627 O 6.227832 13.936343 4.442463 -0.187111 30.342126 0.41226004E+03 0.93323128E+04 8.033939 6.444262 -0.261360 2.018154 0.997957 23.795228 61.950497 0.716278 0.377752 -1.117562 0.026969 0.145876 0.068432 0.163371 0.036601 -0.016676 -0.108064 -0.206809 0.292683 -0.158489 -0.031606 0.190094 9.760846 5.487529 0.600279 -0.784428 8.470216 -4.282880 15.324793 -0.000569 628 O 6.954377 16.368806 1.960961 -0.566829 40.413775 0.53241872E+03 0.12797204E+05 9.408795 7.104429 0.239500 2.101364 0.998594 28.454004 75.349369 0.716817 0.355497 -1.139176 -0.001097 -0.041114 -0.007601 0.041825 0.004259 -0.004666 -0.071401 -0.014471 0.040483 -0.064705 -0.014412 0.079117 12.156136 7.630779 1.971317 -1.788642 14.669438 -8.470729 14.168192 -0.014807 629 O 6.604555 14.170153 1.808552 -0.537331 29.945095 0.50035311E+03 0.11776666E+05 7.481394 6.861394 0.854310 2.323608 0.998343 27.112018 69.789898 0.737532 0.352841 -1.147564 -0.010423 -0.014422 0.044472 0.047900 -0.016102 0.031428 0.058196 0.036500 -0.321220 -0.133801 0.055141 0.078661 7.720301 5.930113 0.171079 -0.150025 10.344798 0.960936 6.885993 0.004536 630 O 5.078644 8.676583 4.442463 -0.187298 30.339427 0.41220125E+03 0.93303726E+04 8.032066 6.442827 -0.258335 2.018928 0.997867 23.797411 61.948158 0.716542 0.377637 -1.117679 -0.026936 -0.145304 0.068612 0.162931 0.036751 0.017334 0.107767 -0.206704 0.293212 -0.158568 -0.031410 0.189978 9.758379 5.485802 0.599829 0.783840 8.470235 4.282482 15.319099 -0.000572 631 O 4.352085 6.244106 1.960961 -0.565445 40.372462 0.53175740E+03 0.12777115E+05 9.401749 7.099727 0.238914 2.101499 0.998689 28.440052 75.295789 0.717110 0.355468 -1.139219 0.001190 0.042393 -0.007044 0.042991 0.003963 0.004712 0.071868 -0.015873 0.040072 -0.064816 -0.015014 0.079831 12.146315 7.625604 1.969419 1.787317 14.657206 8.462812 14.156134 -0.014910 632 O 4.701906 8.442758 1.808552 -0.536291 29.948880 0.50042148E+03 0.11778900E+05 7.482979 6.862643 0.917785 2.344519 0.998782 27.110979 69.793381 0.737325 0.352922 -1.147477 0.010793 0.014114 0.045609 0.048947 -0.016373 -0.031302 -0.058454 0.036838 -0.318318 -0.133207 0.054776 0.078431 7.722036 5.931205 0.170419 0.150163 10.346996 -0.961932 6.887907 0.004528 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 8.023922 The total net atomic charge of the unit cell is -0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 1011637 The rms potential error without charges in kcal/mol is= 3.08873 The rms potential error with partial charges in kcal/mol is= 0.70812 The RRMSE value at monopole order= 0.22926 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.71066 The RRMSE value at monopole order with cloud penetration is= 0.23008 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.52979 The RRMSE value at dipole order= 0.17152 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.52003 The RRMSE value at dipole order with cloud penetration= 0.16836 ****************************************************** 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.