328 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 18.064000 0.000000 0.000000 }, { 9.032058 20.185085 0.000000 }, { 9.032023 0.000002 20.185101 }] Cu 27.096069 19.984043 9.891507 0.351079 Cu 18.064030 10.293586 0.201044 0.351055 Cu 13.548040 9.891500 10.293594 0.351852 Cu 22.580023 0.201045 19.984057 0.352015 Cu 22.580041 10.293587 9.891507 0.351884 Cu 13.548058 19.984042 0.201044 0.352140 Cu 9.032012 0.201044 10.293594 0.351205 Cu 18.064051 9.891501 19.984057 0.351161 H 27.009361 18.616705 12.516781 0.081628 H 27.883661 18.778186 14.632180 0.119086 H 21.021097 1.721789 13.388777 0.119735 H 19.982414 1.550216 11.348064 0.077977 H 19.895711 -0.016146 18.739848 0.081865 H 27.988438 20.031680 16.668856 0.119515 H 22.511376 0.799331 15.054048 0.122846 H 23.389289 0.829609 17.195688 0.083931 H 27.009347 11.660925 17.760870 0.083486 H 27.883641 11.499444 15.645472 0.118856 H 11.989120 8.370756 16.888874 0.120734 H 29.014443 8.542330 18.929588 0.078402 H 10.863732 10.108692 11.537804 0.082408 H 27.988407 10.245950 13.608795 0.118941 H 13.479401 9.293215 15.223603 0.122354 H 14.357309 9.262937 13.081964 0.083345 H 18.150724 2.424230 8.524168 0.083487 H 17.276433 4.539626 8.685649 0.118857 H 15.106946 3.296226 11.814340 0.120720 H 16.145620 1.255513 11.642766 0.078404 H 16.232347 8.647291 10.076402 0.082411 H 17.171669 6.576302 9.939144 0.118942 H 13.616670 4.961495 10.891880 0.122351 H 12.738766 7.103132 10.922158 0.083344 H 18.150731 7.668314 1.568382 0.081630 H 17.276427 5.552917 1.406902 0.119086 H 24.138964 6.796320 18.463312 0.119734 H 25.177650 8.837032 18.634885 0.077978 H 16.232315 1.445252 0.016148 0.081869 H 17.171649 3.516242 0.153407 0.119521 H 22.648680 5.131051 19.385771 0.122852 H 21.770763 2.989413 19.355493 0.083932 H 13.634756 12.516772 11.660933 0.083558 H 12.760465 14.632169 11.499452 0.118331 H 10.590971 13.388768 8.370761 0.120687 H 11.629646 11.348056 8.542335 0.078218 H 29.780376 18.739834 10.108699 0.081645 H 12.655698 16.668844 10.245957 0.118792 H 27.164697 15.054037 9.293221 0.121801 H 26.286793 17.195675 9.262943 0.084353 H 31.698779 17.760858 18.616719 0.082663 H 30.824476 15.645461 18.778199 0.118032 H 19.622974 16.888861 1.721789 0.120441 H 20.661659 18.929573 1.550216 0.078066 H 20.748344 11.537795 -0.016148 0.082756 H 30.719700 13.608786 20.031694 0.118470 H 18.132688 15.223591 0.799330 0.123141 H 17.254771 13.081954 0.829608 0.081789 H 13.461300 1.568381 2.424231 0.082659 H 14.335600 1.406901 4.539629 0.118032 H 25.537134 18.463298 3.296227 0.120446 H 24.498452 18.634871 1.255513 0.078069 H 15.379699 0.016149 8.647297 0.082756 H 14.440370 0.153407 6.576306 0.118469 H 27.027418 19.385756 4.961498 0.123142 H 27.905331 19.355479 7.103137 0.081786 H 13.461326 8.524162 7.668320 0.083558 H 14.335622 8.685643 5.552921 0.118327 H 16.505118 11.814331 6.796324 0.120686 H 15.466440 11.642758 8.837037 0.078219 H 15.379720 10.076395 1.445253 0.081639 H 14.440394 9.939136 3.516245 0.118786 H 17.995394 10.891872 5.131053 0.121799 H 18.873302 10.922150 2.989413 0.084343 H 22.493325 7.668315 8.524168 0.083559 H 23.367616 5.552918 8.685649 0.118332 H 25.537110 6.796319 11.814340 0.120690 H 24.498435 8.837031 11.642766 0.078220 H 6.347705 1.445253 10.076402 0.081645 H 23.472383 3.516243 9.939144 0.118793 H 8.963384 5.131050 10.891880 0.121802 H 9.841288 2.989412 10.922158 0.084352 H 4.429302 2.424229 1.568382 0.082667 H 5.303605 4.539626 1.406902 0.118035 H 16.505107 3.296226 18.463312 0.120446 H 15.466422 1.255514 18.634885 0.078071 H 6.347714 8.647290 0.016148 0.082757 H 5.408381 6.576301 0.153407 0.118471 H 17.995393 4.961496 19.385771 0.123143 H 18.873310 7.103133 19.355493 0.081790 H 22.666781 18.616706 17.760870 0.082665 H 21.792481 18.778186 15.645472 0.118036 H 10.590947 1.721789 16.888874 0.120451 H 11.629629 1.550216 18.929588 0.078076 H 11.716324 -0.016147 11.537804 0.082759 H 21.687711 20.031680 13.608795 0.118472 H 9.100663 0.799331 15.223603 0.123146 H 8.222750 0.829608 13.081964 0.081788 H 22.666755 11.660925 12.516781 0.083560 H 21.792459 11.499444 14.632180 0.118329 H 19.622963 8.370756 13.388777 0.120689 H 20.661641 8.542329 11.348064 0.078221 H 20.748361 10.108692 18.739848 0.081641 H 21.687687 10.245951 16.668856 0.118789 H 18.132687 9.293215 15.054048 0.121802 H 17.254779 9.262937 17.195688 0.084345 H 9.118720 1.568382 7.668320 0.081631 H 8.244420 1.406901 5.552921 0.119090 H 15.106984 18.463298 6.796324 0.119739 H 16.145667 18.634871 8.837037 0.077980 H 7.200312 0.016148 1.445253 0.081873 H 8.139643 0.153407 3.516245 0.119521 H 13.616705 19.385756 5.131053 0.122851 H 12.738792 19.355478 2.989413 0.083939 H 9.118734 8.524162 2.424231 0.083490 H 8.244440 8.685643 4.539629 0.118860 H 24.138961 11.814331 3.296227 0.120738 H 7.113638 11.642757 1.255513 0.078407 H 25.264349 10.076395 8.647297 0.082411 H 8.139674 9.939137 6.576306 0.118946 H 22.648680 10.891872 4.961498 0.122358 H 21.770772 10.922150 7.103137 0.083349 H 17.977357 17.760857 11.660933 0.083489 H 18.851648 15.645461 11.499452 0.118860 H 21.021135 16.888861 8.370761 0.120723 H 19.982461 18.929574 8.542335 0.078406 H 19.895734 11.537796 10.108699 0.082413 H 18.956412 13.608785 10.245957 0.118945 H 22.511411 15.223592 9.293221 0.122354 H 23.389315 13.081955 9.262943 0.083346 H 17.977350 12.516773 18.616719 0.081632 H 18.851654 14.632170 18.778199 0.119089 H 11.989117 13.388767 1.721789 0.119736 H 10.950431 11.348055 1.550216 0.077981 H 10.863743 18.739833 -0.016148 0.081875 H 18.956432 16.668845 20.031694 0.119526 H 13.479401 15.054036 0.799330 0.122856 H 14.357318 17.195674 0.829608 0.083938 C 27.610894 19.300980 12.708540 0.042292 C 28.140171 19.385757 13.976164 -0.210163 C 20.029380 0.207908 14.268848 0.079957 C 20.379823 1.063755 13.247482 -0.212311 C 19.769258 0.936387 12.014374 0.051624 C 20.432211 0.115057 17.990981 0.044768 C 19.859581 0.052483 16.753634 -0.210612 C 20.625494 0.290667 15.623268 0.080326 C 21.973069 0.607573 15.786767 -0.216230 C 22.489701 0.625739 17.080632 0.040599 C 27.610876 10.976651 17.569112 0.038426 C 28.140149 10.891873 16.301488 -0.207613 C 29.061410 9.884638 16.008804 0.078379 C 29.411850 9.028790 17.030170 -0.213140 C 28.801289 9.156158 18.263278 0.051807 C 11.400233 9.977489 12.286671 0.043033 C 10.827606 10.040063 13.524018 -0.210026 C 11.593520 9.801879 14.654383 0.081000 C 12.941093 9.484973 14.490884 -0.215920 C 13.457722 9.466806 13.197019 0.040989 C 17.549194 2.615988 9.208443 0.038415 C 17.019923 3.883611 9.293221 -0.207618 C 16.098661 4.176295 10.300457 0.078369 C 15.748217 3.154930 11.156305 -0.213134 C 16.358776 1.921823 11.028937 0.051804 C 15.695844 7.898425 10.207606 0.043025 C 16.268469 6.661079 10.145032 -0.210031 C 15.502553 5.530714 10.383216 0.080982 C 14.154979 5.694214 10.700122 -0.215924 C 13.638352 6.988077 10.718289 0.040989 C 17.549198 7.476556 0.884107 0.042288 C 17.019920 6.208932 0.799330 -0.210167 C 25.130677 5.916250 19.977194 0.079943 C 24.780237 6.937616 19.121346 -0.212313 C 25.390804 8.170722 19.248714 0.051624 C 24.727839 2.194121 20.070046 0.044797 C 25.300471 3.431466 20.132620 -0.210655 C 24.534561 4.561831 19.894436 0.080318 C 23.186985 4.398332 19.577529 -0.216245 C 22.670351 3.104468 19.559363 0.040600 C 13.033225 12.708531 10.976658 0.040161 C 12.503953 13.976154 10.891880 -0.209522 C 11.582689 14.268838 9.884644 0.079561 C 11.232244 13.247472 9.028796 -0.213217 C 11.842803 12.014365 9.156164 0.051516 C 29.243873 17.990967 9.977495 0.043053 C 29.816498 16.753622 10.040069 -0.210215 C 29.050581 15.623257 9.801885 0.081820 C 27.703007 15.786756 9.484979 -0.215948 C 27.186380 17.080620 9.466812 0.038707 C 31.097248 17.569100 19.300994 0.039168 C 30.567970 16.301477 19.385771 -0.206983 C 20.614683 16.008791 0.207907 0.078573 C 20.264245 17.030156 1.063755 -0.212941 C 20.874812 18.263263 0.936387 0.051697 C 20.211845 12.286661 0.115055 0.041287 C 20.784477 13.524007 0.052481 -0.207871 C 20.018567 14.654372 0.290665 0.079834 C 18.670993 14.490873 0.607572 -0.216754 C 18.154359 13.197009 0.625738 0.043417 C 14.062830 0.884107 2.615989 0.039186 C 14.592106 0.799330 3.883613 -0.206980 C 24.545425 19.977179 4.176297 0.078586 C 24.895863 19.121331 3.154931 -0.212933 C 24.285299 19.248699 1.921823 0.051695 C 24.948257 20.070031 7.898430 0.041300 C 24.375627 20.132604 6.661083 -0.207864 C 25.141539 19.894420 5.530718 0.079836 C 26.489112 19.577515 5.694217 -0.216749 C 27.005744 19.559348 6.988082 0.043426 C 14.062859 9.208437 7.476561 0.040161 C 14.592133 9.293214 6.208937 -0.209504 C 15.513400 10.300449 5.916253 0.079572 C 15.863845 11.156297 6.937619 -0.213213 C 15.253283 11.028929 8.170727 0.051523 C 15.916222 10.207598 2.194120 0.043079 C 15.343595 10.145024 3.431467 -0.210209 C 16.109510 10.383208 4.561833 0.081825 C 17.457085 10.700114 4.398334 -0.215942 C 17.973714 10.718280 3.104469 0.038727 C 23.094856 7.476556 9.208443 0.040156 C 23.624128 6.208933 9.293221 -0.209523 C 24.545392 5.916249 10.300457 0.079556 C 24.895837 6.937615 11.156305 -0.213215 C 24.285278 8.170722 11.028937 0.051516 C 6.884208 2.194120 10.207606 0.043056 C 6.311583 3.431465 10.145032 -0.210220 C 7.077500 4.561830 10.383216 0.081819 C 8.425074 4.398331 10.700122 -0.215952 C 8.941701 3.104467 10.718289 0.038712 C 5.030833 2.615987 0.884107 0.039157 C 5.560111 3.883610 0.799330 -0.206997 C 15.513398 4.176296 19.977194 0.078550 C 15.863836 3.154931 19.121346 -0.212953 C 15.253269 1.921824 19.248714 0.051688 C 15.916236 7.898426 20.070046 0.041284 C 15.343604 6.661080 20.132620 -0.207885 C 16.109514 5.530715 19.894436 0.079816 C 17.457088 5.694214 19.577529 -0.216767 C 17.973722 6.988078 19.559363 0.043417 C 22.065251 19.300980 17.569112 0.039163 C 21.535975 19.385757 16.301488 -0.207006 C 11.582656 0.207908 16.008804 0.078531 C 11.232218 1.063756 17.030170 -0.212959 C 11.842782 0.936388 18.263278 0.051674 C 11.179824 0.115056 12.286671 0.041284 C 11.752454 0.052483 13.524018 -0.207889 C 10.986542 0.290667 14.654383 0.079786 C 9.638969 0.607572 14.490884 -0.216778 C 9.122337 0.625739 13.197019 0.043417 C 22.065222 10.976650 12.708540 0.040149 C 21.535948 10.891873 13.976164 -0.209515 C 20.614681 9.884638 14.268848 0.079542 C 20.264236 9.028790 13.247482 -0.213223 C 20.874798 9.156158 12.014374 0.051514 C 20.211859 9.977489 17.990981 0.043073 C 20.784486 10.040063 16.753634 -0.210224 C 20.018571 9.801879 15.623268 0.081798 C 18.670996 9.484973 15.786767 -0.215958 C 18.154367 9.466807 17.080632 0.038724 C 8.517187 0.884107 7.476561 0.042275 C 7.987910 0.799330 6.208937 -0.210197 C 16.098701 19.977179 5.916253 0.079887 C 15.748258 19.121332 6.937619 -0.212351 C 16.358823 19.248700 8.170727 0.051604 C 15.695870 20.070030 2.194120 0.044738 C 16.268500 20.132604 3.431467 -0.210645 C 15.502587 19.894420 4.561833 0.080244 C 14.155012 19.577514 4.398334 -0.216273 C 13.638380 19.559348 3.104469 0.040568 C 8.517205 9.208436 2.615989 0.038410 C 7.987932 9.293214 3.883613 -0.207645 C 7.066671 10.300449 4.176297 0.078316 C 6.716231 11.156297 3.154931 -0.213174 C 7.326792 11.028929 1.921823 0.051790 C 24.727848 10.207598 7.898430 0.043007 C 25.300475 10.145024 6.661083 -0.210052 C 24.534561 10.383208 5.530718 0.080930 C 23.186988 10.700114 5.694217 -0.215953 C 22.670359 10.718281 6.988082 0.040964 C 18.578887 17.569099 10.976658 0.038406 C 19.108158 16.301476 10.891880 -0.207641 C 20.029420 16.008792 9.884644 0.078329 C 20.379864 17.030157 9.028796 -0.213157 C 19.769305 18.263264 9.156164 0.051793 C 20.432237 12.286662 9.977495 0.043007 C 19.859612 13.524008 10.040069 -0.210047 C 20.625528 14.654373 9.801885 0.080937 C 21.973102 14.490873 9.484979 -0.215946 C 22.489729 13.197010 9.466812 0.040971 C 18.578883 12.708531 19.300994 0.042280 C 19.108161 13.976155 19.385771 -0.210191 C 10.997404 14.268837 0.207907 0.079903 C 11.347844 13.247471 1.063755 -0.212338 C 10.737277 12.014365 0.936387 0.051613 C 11.400242 17.990966 0.115055 0.044777 C 10.827610 16.753621 0.052481 -0.210676 C 11.593520 15.623256 0.290665 0.080266 C 12.941096 15.786755 0.607572 -0.216272 C 13.457730 17.080619 0.625738 0.040578 N 18.898570 -0.015743 11.732792 -0.231089 N 21.743659 0.360507 18.164976 -0.241213 N 27.930607 10.108289 18.544860 -0.230724 N 12.711679 9.732038 12.112675 -0.240247 N 17.229459 1.640241 10.076806 -0.230731 N 14.384398 8.072420 10.453056 -0.240254 N 17.229468 8.452302 0.015744 -0.231101 N 23.416392 2.020125 19.824595 -0.241230 N 12.713488 11.732784 10.108295 -0.231286 N 27.932426 18.164963 9.732045 -0.237613 N 21.745496 18.544845 -0.015744 -0.230577 N 18.900398 12.112666 0.360506 -0.240222 N 14.382559 0.015745 1.640241 -0.230579 N 26.259703 19.824580 8.072426 -0.240215 N 14.382595 10.076799 8.452309 -0.231276 N 17.227669 10.453048 2.020125 -0.237605 N 23.414593 8.452303 10.076806 -0.231290 N 8.195655 2.020124 10.453056 -0.237572 N 5.350562 1.640240 0.015744 -0.230624 N 17.227683 8.072421 19.824595 -0.240212 N 12.713464 -0.015743 18.544860 -0.230661 N 9.868378 0.360507 12.112675 -0.240229 N 21.745486 10.108288 11.732792 -0.231306 N 18.900412 9.732039 18.164976 -0.237605 N 8.197453 0.015745 8.452309 -0.231123 N 14.384422 19.824580 2.020125 -0.241326 N 8.197474 10.076798 1.640241 -0.230761 N 23.416402 10.453049 8.072426 -0.240321 N 18.898622 18.544846 10.108295 -0.230732 N 21.743683 12.112667 9.732045 -0.240300 N 9.866590 11.732783 -0.015744 -0.231116 N 12.711689 18.164962 0.360506 -0.241306 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 27.096069 19.984043 9.891507 0.351079 111.314968 0.14861672E+04 0.44634609E+05 19.931441 13.310451 1.062579 2.161936 0.994131 50.506907 133.845623 0.456198 0.447043 -1.112817 -0.000295 0.001215 0.000590 0.001383 0.074147 -0.073116 -0.043566 0.113595 -0.111963 -0.081342 -0.069101 0.150443 29.678264 21.026600 -10.832348 10.836867 34.001762 2.666907 34.006431 0.396812 2 Cu 18.064030 10.293586 0.201044 0.351055 111.314599 0.14861651E+04 0.44634536E+05 19.931424 13.310459 1.062580 2.161935 0.994132 50.506827 133.845471 0.456196 0.447044 -1.112816 0.000298 -0.000594 -0.001215 0.001385 -0.073122 0.074154 -0.043565 0.112782 -0.114428 -0.081345 -0.069109 0.150454 29.678204 21.026649 10.837031 -10.832199 34.006645 2.666870 34.001318 0.396778 3 Cu 13.548040 9.891500 10.293594 0.351852 111.259054 0.14850497E+04 0.44592777E+05 19.925244 13.305583 1.062227 2.162101 0.994102 50.487355 133.782557 0.456273 0.447052 -1.112809 0.000003 0.000733 -0.000732 0.001036 0.073247 0.073244 0.044125 0.113497 -0.113520 -0.081959 -0.068260 0.150219 29.670123 21.020572 -10.832518 -10.832402 33.995045 -2.665238 33.994753 0.397260 4 Cu 22.580023 0.201045 19.984057 0.352015 111.007033 0.14812297E+04 0.44445135E+05 19.890940 13.283312 1.076666 2.166613 0.994221 50.448412 133.587597 0.456965 0.446706 -1.113132 0.000002 -0.000996 0.001008 0.001417 -0.073652 -0.073648 0.043448 0.111902 -0.111891 -0.080748 -0.069262 0.150010 29.618728 20.982402 10.811790 10.811712 33.936925 -2.660416 33.936858 0.397132 5 Cu 22.580041 10.293587 9.891507 0.351884 111.258636 0.14850278E+04 0.44591915E+05 19.925112 13.305406 1.062322 2.162129 0.994103 50.487277 133.781661 0.456280 0.447047 -1.112813 -0.000004 -0.000733 0.000730 0.001034 0.073232 0.073229 0.044116 0.113474 -0.113492 -0.081942 -0.068245 0.150187 29.670108 21.020510 -10.832448 -10.832538 33.994853 -2.665191 33.994962 0.397284 6 Cu 13.548058 19.984042 0.201044 0.352140 110.996749 0.14810529E+04 0.44438370E+05 19.889581 13.282348 1.076919 2.166709 0.994222 50.446275 133.578397 0.456992 0.446694 -1.113143 -0.000001 0.000996 -0.001007 0.001416 -0.073625 -0.073624 0.043434 0.111870 -0.111849 -0.080722 -0.069237 0.149959 29.616892 20.981048 10.810998 10.811178 33.934592 -2.660221 33.935035 0.397196 7 Cu 9.032012 0.201044 10.293594 0.351205 111.305453 0.14860150E+04 0.44628902E+05 19.930513 13.309872 1.062600 2.161962 0.994131 50.504127 133.836621 0.456202 0.447050 -1.112813 0.000297 -0.001217 -0.000592 0.001386 0.074144 -0.073113 -0.043564 0.113589 -0.111958 -0.081338 -0.069098 0.150437 29.676922 21.025655 -10.831666 10.836543 33.999871 2.666783 34.005240 0.397005 8 Cu 18.064051 9.891501 19.984057 0.351161 111.306286 0.14860308E+04 0.44629489E+05 19.930580 13.309921 1.062623 2.161965 0.994132 50.504485 133.837675 0.456202 0.447048 -1.112814 -0.000298 0.000594 0.001217 0.001387 -0.073120 0.074151 -0.043563 0.112773 -0.114411 -0.081338 -0.069108 0.150446 29.677001 21.025801 10.836534 -10.831808 34.005161 2.666749 34.000040 0.396940 9 H 27.009361 18.616705 12.516781 0.081628 1.521120 0.11704991E+02 0.12504660E+03 2.120821 1.956082 -1.038334 2.369352 0.997120 3.672651 10.360197 0.467704 1.225842 -0.724238 -0.027554 -0.037074 -0.005313 0.046497 0.018079 0.001607 -0.009870 -0.011507 0.004645 -0.022018 0.001100 0.020917 2.201274 2.192625 0.611638 0.308668 2.399525 0.339795 2.011672 0.001342 10 H 27.883661 18.778186 14.632180 0.119086 1.268712 0.96038507E+01 0.97617173E+02 1.873771 1.769753 -1.021519 2.396439 0.997870 3.401426 9.349463 0.492736 1.222956 -0.724897 -0.008944 -0.024863 0.024799 0.036238 0.016992 0.004513 -0.006370 -0.010381 0.011242 -0.021807 0.005382 0.016425 1.902749 1.558035 0.195710 -0.068409 1.866846 -0.381317 2.283367 0.000749 11 H 21.021097 1.721789 13.388777 0.119735 1.280320 0.96758368E+01 0.98817528E+02 1.905266 1.791121 -1.015412 2.399403 0.997826 3.451303 9.599236 0.482357 1.243347 -0.719825 0.023055 0.025639 0.006817 0.035148 0.015763 0.005766 -0.007278 -0.008054 0.014627 -0.021775 0.007263 0.014512 1.942104 2.057921 0.512115 0.231978 1.983588 0.069144 1.784802 0.001157 12 H 19.982414 1.550216 11.348064 0.077977 1.371297 0.10292252E+02 0.10668056E+03 1.978456 1.830838 -1.024060 2.372448 0.997289 3.660784 10.236244 0.483850 1.221296 -0.723512 0.011027 0.032862 -0.028639 0.044964 0.017555 0.002111 -0.007552 -0.010337 0.007533 -0.021224 0.002659 0.018566 2.048806 1.696456 0.143910 -0.035161 2.096408 -0.591705 2.353553 0.001295 13 H 19.895711 -0.016146 18.739848 0.081865 1.399065 0.10476067E+02 0.10933963E+03 2.022234 1.858922 -1.127807 2.327890 0.996255 3.728190 10.546365 0.474429 1.236959 -0.719415 -0.029137 -0.009238 0.032235 0.044423 0.009262 -0.005076 -0.000005 0.034324 0.015201 -0.022093 0.003349 0.018744 2.116134 2.035223 0.086399 -0.485855 1.640422 -0.247002 2.672759 0.001866 14 H 27.988438 20.031680 16.668856 0.119515 1.186622 0.87991320E+01 0.87526673E+02 1.784579 1.685837 -1.015516 2.396906 0.997948 3.381815 9.204095 0.508374 1.211219 -0.726444 -0.033169 -0.008168 -0.002637 0.034261 0.006787 -0.004116 -0.002520 0.029159 0.020738 -0.019633 0.004464 0.015169 1.821335 2.336012 0.162603 0.145722 1.408773 0.054124 1.719220 0.000653 15 H 22.511376 0.799331 15.054048 0.122846 1.173334 0.86119530E+01 0.85607388E+02 1.805479 1.694566 -1.008274 2.404214 0.998039 3.398621 9.389959 0.492776 1.250394 -0.717303 0.020167 0.007791 -0.028232 0.035559 0.009098 -0.002606 -0.002696 0.033721 0.019968 -0.022621 0.005783 0.016838 1.851256 1.871568 0.120108 -0.332488 1.407936 -0.161647 2.274263 0.001131 16 H 23.389289 0.829609 17.195688 0.083931 1.362788 0.10132206E+02 0.10486705E+03 1.989095 1.830440 -1.063939 2.357397 0.996999 3.667426 10.329425 0.477235 1.240048 -0.719001 0.044448 0.013841 0.000099 0.046554 0.010992 -0.006895 -0.004319 0.035916 0.010992 -0.023094 0.000611 0.022483 2.081784 2.784827 0.346037 0.280633 1.616311 0.101856 1.844215 0.001361 17 H 27.009347 11.660925 17.760870 0.083486 1.507345 0.11581264E+02 0.12339819E+03 2.107878 1.945623 -1.033741 2.372640 0.997199 3.658827 10.308016 0.468987 1.225724 -0.724246 -0.027007 0.036787 0.005340 0.045947 -0.017926 -0.001601 -0.009853 -0.011204 0.004396 -0.021816 0.001058 0.020758 2.187158 2.178464 -0.604609 -0.305156 2.383017 0.335954 1.999993 0.001334 18 H 27.883641 11.499444 15.645472 0.118856 1.272730 0.96373556E+01 0.98029209E+02 1.876279 1.771603 -1.022673 2.395207 0.997836 3.406628 9.362857 0.493063 1.221255 -0.725251 -0.008931 0.024568 -0.024962 0.036145 -0.017106 -0.004440 -0.006587 -0.010495 0.011300 -0.021969 0.005336 0.016633 1.905481 1.559607 -0.196341 0.068984 1.869614 -0.383014 2.287221 0.000754 19 H 11.989120 8.370756 16.888874 0.120734 1.279788 0.96744322E+01 0.98834105E+02 1.908023 1.793623 -1.030677 2.394293 0.997792 3.449003 9.605290 0.480791 1.247005 -0.719045 0.022640 -0.025160 -0.006989 0.034561 -0.015785 -0.005682 -0.007401 -0.008192 0.014257 -0.021771 0.007086 0.014685 1.944932 2.060937 -0.513126 -0.232537 1.986406 0.069250 1.787452 0.001156 20 H 29.014443 8.542330 18.929588 0.078402 1.374100 0.10319362E+02 0.10706024E+03 1.983589 1.835152 -1.033488 2.368849 0.997149 3.663641 10.257818 0.482401 1.223834 -0.722945 0.010967 -0.032683 0.028392 0.044661 -0.017718 -0.002095 -0.007655 -0.010239 0.007516 -0.021387 0.002645 0.018742 2.054333 1.700359 -0.144494 0.035215 2.102063 -0.594313 2.360577 0.001296 21 H 10.863732 10.108692 11.537804 0.082408 1.397206 0.10461917E+02 0.10918066E+03 2.022685 1.859418 -1.135820 2.325077 0.996143 3.726213 10.548304 0.473584 1.239294 -0.718908 -0.028963 0.009351 -0.032131 0.044257 -0.009193 0.005065 0.000075 0.034163 0.014931 -0.021952 0.003288 0.018664 2.116625 2.035784 -0.086397 0.485654 1.640859 -0.247013 2.673232 0.001863 22 H 27.988407 10.245950 13.608795 0.118941 1.186831 0.88003063E+01 0.87537138E+02 1.784434 1.685677 -1.016676 2.395977 0.997870 3.382553 9.204619 0.508545 1.210828 -0.726537 -0.033520 0.008370 0.002913 0.034672 -0.006692 0.004193 -0.002587 0.029072 0.020781 -0.019569 0.004386 0.015183 1.821218 2.335914 -0.162603 -0.145738 1.408630 0.054124 1.719109 0.000655 23 H 13.479401 9.293215 15.223603 0.122354 1.176684 0.86421985E+01 0.85982804E+02 1.808721 1.697374 -1.010622 2.402769 0.997985 3.403903 9.408440 0.492444 1.250149 -0.717342 0.020227 -0.007965 0.028442 0.035799 -0.009124 0.002604 -0.002700 0.033975 0.019664 -0.022696 0.005709 0.016986 1.854682 1.874950 -0.120452 0.333534 1.409990 -0.162144 2.279105 0.001135 24 H 14.357309 9.262937 13.081964 0.083345 1.366674 0.10168575E+02 0.10535747E+03 1.994672 1.835130 -1.066327 2.356218 0.996953 3.672574 10.355852 0.475988 1.241952 -0.718591 0.044687 -0.013875 -0.000267 0.046792 -0.010930 0.006781 -0.004353 0.035521 0.011151 -0.022930 0.000702 0.022228 2.087879 2.794051 -0.347629 -0.281958 1.620280 0.102308 1.849307 0.001364 25 H 18.150724 2.424230 8.524168 0.083487 1.507359 0.11581417E+02 0.12340037E+03 2.107902 1.945645 -1.033708 2.372659 0.997198 3.658841 10.308116 0.468980 1.225735 -0.724244 0.027006 -0.005338 -0.036787 0.045947 -0.001601 -0.017925 -0.009853 -0.007799 0.014606 -0.021815 0.001058 0.020757 2.187184 2.178488 -0.305162 -0.604616 2.000019 0.335960 2.383044 0.001334 26 H 17.276433 4.539626 8.685649 0.118857 1.272740 0.96374559E+01 0.98030554E+02 1.876296 1.771618 -1.022685 2.395202 0.997836 3.406633 9.362908 0.493058 1.221263 -0.725250 0.008931 0.024961 -0.024568 0.036144 -0.004441 -0.017106 -0.006587 -0.010898 0.010092 -0.021969 0.005337 0.016632 1.905499 1.559619 0.068985 -0.196344 2.287247 -0.383020 1.869630 0.000754 27 H 15.106946 3.296226 11.814340 0.120720 1.279777 0.96743022E+01 0.98831965E+02 1.907969 1.793576 -1.030480 2.394366 0.997793 3.449009 9.605115 0.480814 1.246956 -0.719056 -0.022641 0.006993 0.025163 0.034565 -0.005684 -0.015784 -0.007400 -0.011225 0.005158 -0.021771 0.007088 0.014683 1.944875 2.060874 -0.232527 -0.513099 1.787405 0.069247 1.986345 0.001157 28 H 16.145620 1.255513 11.642766 0.078404 1.374113 0.10319482E+02 0.10706188E+03 1.983608 1.835168 -1.033490 2.368850 0.997148 3.663656 10.257903 0.482397 1.223841 -0.722944 -0.010968 -0.028391 0.032684 0.044661 -0.002095 -0.017718 -0.007655 -0.008878 0.011599 -0.021388 0.002646 0.018742 2.054353 1.700374 0.035217 -0.144497 2.360602 -0.594322 2.102084 0.001297 29 H 16.232347 8.647291 10.076402 0.082411 1.397197 0.10461836E+02 0.10917968E+03 2.022684 1.859417 -1.135829 2.325077 0.996143 3.726196 10.548275 0.473582 1.239302 -0.718906 0.028962 0.032130 -0.009350 0.044256 0.005063 -0.009194 0.000075 0.009616 -0.058711 -0.021953 0.003289 0.018664 2.116625 2.035784 0.485656 -0.086397 2.673232 -0.247014 1.640859 0.001863 30 H 17.171669 6.576302 9.939144 0.118942 1.186837 0.88003576E+01 0.87537720E+02 1.784433 1.685677 -1.016698 2.395967 0.997869 3.382562 9.204628 0.508547 1.210821 -0.726538 0.033520 -0.002912 -0.008371 0.034672 0.004193 -0.006691 -0.002587 0.004146 -0.054000 -0.019569 0.004386 0.015183 1.821217 2.335911 -0.145738 -0.162602 1.719110 0.054124 1.408630 0.000655 31 H 13.616670 4.961495 10.891880 0.122351 1.176681 0.86421779E+01 0.85982535E+02 1.808716 1.697371 -1.010606 2.402776 0.997985 3.403907 9.408443 0.492445 1.250148 -0.717343 -0.020229 -0.028443 0.007965 0.035800 0.002604 -0.009124 -0.002701 0.007156 -0.060795 -0.022696 0.005709 0.016987 1.854677 1.874945 0.333530 -0.120451 2.279097 -0.162142 1.409989 0.001135 32 H 12.738766 7.103132 10.922158 0.083344 1.366668 0.10168507E+02 0.10535659E+03 1.994665 1.835123 -1.066323 2.356219 0.996953 3.672569 10.355825 0.475989 1.241951 -0.718591 -0.044686 0.000266 0.013874 0.046791 0.006780 -0.010933 -0.004351 0.012186 -0.058860 -0.022932 0.000703 0.022229 2.087872 2.794040 -0.281960 -0.347628 1.849302 0.102309 1.620275 0.001364 33 H 18.150731 7.668314 1.568382 0.081630 1.521103 0.11704832E+02 0.12504454E+03 2.120810 1.956073 -1.038323 2.369356 0.997120 3.672629 10.360134 0.467703 1.225847 -0.724237 0.027555 0.005315 0.037071 0.046495 0.001607 0.018078 -0.009873 -0.008077 0.014945 -0.022018 0.001099 0.020919 2.201262 2.192613 0.308664 0.611633 2.011661 0.339792 2.399512 0.001343 34 H 17.276427 5.552917 1.406902 0.119086 1.268688 0.96036298E+01 0.97614419E+02 1.873754 1.769737 -1.021527 2.396438 0.997869 3.401393 9.349364 0.492736 1.222964 -0.724895 0.008945 -0.024800 0.024862 0.036237 0.004512 0.016989 -0.006370 -0.010812 0.009955 -0.021804 0.005381 0.016424 1.902731 1.558021 -0.068406 0.195706 2.283342 -0.381311 1.866830 0.000750 35 H 24.138964 6.796320 18.463312 0.119734 1.280344 0.96760675E+01 0.98820622E+02 1.905303 1.791152 -1.015406 2.399406 0.997826 3.451335 9.599408 0.482347 1.243361 -0.719822 -0.023055 -0.006818 -0.025639 0.035148 0.005767 0.015763 -0.007279 -0.011340 0.004767 -0.021775 0.007263 0.014512 1.942142 2.057963 0.231986 0.512131 1.784836 0.069146 1.983628 0.001158 36 H 25.177650 8.837032 18.634885 0.077978 1.371280 0.10292092E+02 0.10667847E+03 1.978440 1.830824 -1.024060 2.372450 0.997289 3.660755 10.236137 0.483851 1.221296 -0.723512 -0.011028 0.028638 -0.032861 0.044962 0.002113 0.017554 -0.007553 -0.008933 0.011737 -0.021224 0.002659 0.018565 2.048788 1.696442 -0.035159 0.143907 2.353532 -0.591697 2.096390 0.001296 37 H 16.232315 1.445252 0.016148 0.081869 1.399086 0.10476231E+02 0.10934168E+03 2.022243 1.858928 -1.127801 2.327889 0.996255 3.728211 10.546410 0.474432 1.236948 -0.719418 0.029135 -0.032231 0.009238 0.044419 -0.005075 0.009262 -0.000005 0.009561 -0.059088 -0.022094 0.003349 0.018745 2.116146 2.035231 -0.485863 0.086401 2.672779 -0.247005 1.640426 0.001866 38 H 17.171649 3.516242 0.153407 0.119521 1.186579 0.87987490E+01 0.87521970E+02 1.784543 1.685806 -1.015457 2.396934 0.997949 3.381753 9.203900 0.508375 1.211227 -0.726442 0.033167 0.002633 0.008176 0.034261 -0.004115 0.006782 -0.002525 0.004210 -0.054094 -0.019628 0.004463 0.015165 1.821297 2.335952 0.145716 0.162597 1.719189 0.054122 1.408750 0.000652 39 H 22.648680 5.131051 19.385771 0.122852 1.173302 0.86116617E+01 0.85603777E+02 1.805448 1.694539 -1.008236 2.404232 0.998039 3.398573 9.389790 0.492780 1.250395 -0.717302 -0.020166 0.028234 -0.007785 0.035558 -0.002606 0.009099 -0.002694 0.006874 -0.060558 -0.022619 0.005783 0.016836 1.851222 1.871533 -0.332476 0.120104 2.274218 -0.161642 1.407916 0.001131 40 H 21.770763 2.989413 19.355493 0.083932 1.362742 0.10131767E+02 0.10486093E+03 1.989014 1.830372 -1.063930 2.357400 0.996999 3.667353 10.329001 0.477257 1.240009 -0.719010 -0.044449 -0.000100 -0.013840 0.046554 -0.006895 0.010993 -0.004319 0.012462 -0.059370 -0.023094 0.000611 0.022483 2.081695 2.784691 0.280612 0.346013 1.844140 0.101849 1.616253 0.001361 41 H 13.634756 12.516772 11.660933 0.083558 1.514927 0.11651176E+02 0.12435745E+03 2.117351 1.953365 -1.043324 2.368278 0.997046 3.664652 10.340780 0.467279 1.228084 -0.723738 0.026807 -0.005048 0.036843 0.045842 -0.001651 0.017894 0.009938 -0.007743 0.015013 -0.021823 0.000998 0.020825 2.197447 2.188717 -0.307652 0.609596 2.008620 -0.338663 2.395004 0.001337 42 H 12.760465 14.632169 11.499452 0.118331 1.270834 0.96206923E+01 0.97810867E+02 1.873807 1.769635 -1.017138 2.397402 0.997876 3.405535 9.355480 0.493552 1.220654 -0.725389 0.008798 0.025133 0.024848 0.036421 -0.004336 0.017096 0.006681 -0.010476 0.010424 -0.021841 0.005052 0.016789 1.902850 1.557849 0.068544 0.195768 2.283754 0.381668 1.866947 0.000753 43 H 10.590971 13.388768 8.370761 0.120687 1.278909 0.96646531E+01 0.98692898E+02 1.905555 1.791438 -1.023124 2.396877 0.997809 3.448404 9.596421 0.481679 1.245227 -0.719421 -0.022614 0.007008 -0.025369 0.034700 -0.005797 0.015809 0.007455 -0.011453 0.004551 -0.021925 0.007342 0.014582 1.942383 2.058178 -0.232072 0.512090 1.785193 -0.069152 1.983777 0.001159 44 H 11.629646 11.348056 8.542335 0.078218 1.372881 0.10307973E+02 0.10690840E+03 1.982096 1.833893 -1.033456 2.368966 0.997148 3.662394 10.251406 0.482682 1.223506 -0.723022 -0.010910 -0.028579 -0.032701 0.044779 -0.001999 0.017663 0.007604 -0.008970 0.011413 -0.021310 0.002644 0.018667 2.052713 1.699203 0.035222 0.144343 2.358465 0.593576 2.100471 0.001297 45 H 29.780376 18.739834 10.108699 0.081645 1.398447 0.10472391E+02 0.10929832E+03 2.022159 1.859025 -1.130635 2.326788 0.996201 3.728663 10.549654 0.474223 1.237531 -0.719289 0.029177 0.032366 0.009106 0.044517 0.005033 0.009250 0.000028 0.009822 -0.059095 -0.022079 0.003266 0.018813 2.116009 2.035141 0.485322 0.086314 2.672413 0.246859 1.640474 0.001868 46 H 12.655698 16.668844 10.245957 0.118792 1.191619 0.88471343E+01 0.88153414E+02 1.792539 1.692776 -1.036352 2.388053 0.997746 3.388592 9.240445 0.506107 1.214584 -0.725697 0.033351 -0.002747 0.008418 0.034506 0.004251 0.006712 0.002521 0.004330 -0.054390 -0.019685 0.004361 0.015324 1.829711 2.348364 -0.146877 0.163830 1.726770 -0.054465 1.414000 0.000658 47 H 27.164697 15.054037 9.293221 0.121801 1.175654 0.86306565E+01 0.85815000E+02 1.805234 1.694337 -1.000185 2.406552 0.998091 3.403018 9.394405 0.493855 1.247346 -0.717948 -0.020449 -0.028676 -0.008073 0.036134 0.002617 0.009126 0.002720 0.007057 -0.060895 -0.022732 0.005758 0.016974 1.851021 1.871251 0.332366 0.120061 2.274063 0.161611 1.407750 0.001137 48 H 26.286793 17.195675 9.262943 0.084353 1.362381 0.10133335E+02 0.10493799E+03 1.993876 1.834566 -1.078859 2.352347 0.996844 3.667415 10.350454 0.474876 1.245505 -0.717827 -0.044617 0.000152 -0.013465 0.046605 0.006832 0.011087 0.004387 0.011852 -0.058463 -0.022905 0.000714 0.022191 2.087036 2.792250 -0.281674 0.347237 1.848966 -0.102213 1.619893 0.001359 49 H 31.698779 17.760858 18.616719 0.082663 1.508974 0.11595564E+02 0.12358002E+03 2.108754 1.946330 -1.027282 2.374787 0.997231 3.661259 10.313738 0.469113 1.225103 -0.724389 0.027415 0.005480 -0.037061 0.046423 0.001491 -0.017938 0.009932 -0.007982 0.014845 -0.021843 0.000967 0.020876 2.188098 2.179398 0.305404 -0.605095 2.000762 -0.336225 2.384134 0.001336 50 H 30.824476 15.645461 18.778199 0.118032 1.272807 0.96372733E+01 0.98014789E+02 1.875146 1.770655 -1.013758 2.398553 0.997889 3.407707 9.361001 0.493655 1.219958 -0.725543 0.008976 -0.025206 -0.024924 0.036566 0.004327 -0.017039 0.006519 -0.010664 0.010548 -0.021779 0.005100 0.016679 1.904275 1.558726 -0.068869 -0.196125 2.285649 0.382539 1.868451 0.000754 51 H 19.622974 16.888861 1.721789 0.120441 1.279554 0.96698783E+01 0.98754601E+02 1.905766 1.791571 -1.023812 2.396616 0.997776 3.449203 9.597463 0.481828 1.244739 -0.719528 -0.022733 -0.007103 0.025115 0.034612 0.005641 -0.016017 0.007411 -0.011375 0.005232 -0.021992 0.007098 0.014894 1.942599 2.058444 0.232147 -0.512323 1.785247 -0.069183 1.984107 0.001158 52 H 20.661659 18.929573 1.550216 0.078066 1.371220 0.10291756E+02 0.10667461E+03 1.978390 1.830809 -1.023135 2.373120 0.997293 3.660753 10.236270 0.483845 1.221316 -0.723506 -0.011126 0.028654 0.032707 0.044884 0.002219 -0.017624 0.007733 -0.008804 0.011612 -0.021357 0.002688 0.018670 2.048714 1.696371 -0.035079 -0.143822 2.353495 0.591613 2.096275 0.001294 53 H 20.748344 11.537795 -0.016148 0.082756 1.395114 0.10443098E+02 0.10891495E+03 2.018822 1.856325 -1.128833 2.327828 0.996237 3.723533 10.530961 0.474611 1.237399 -0.719316 0.029130 -0.032003 -0.009026 0.044207 -0.004996 -0.009131 0.000073 0.009487 -0.058580 -0.021872 0.003318 0.018554 2.112317 2.031696 -0.483879 -0.086060 2.667021 0.246185 1.638235 0.001864 54 H 30.719700 13.608786 20.031694 0.118470 1.192492 0.88525636E+01 0.88204052E+02 1.791703 1.691913 -1.028483 2.390951 0.997817 3.389875 9.237949 0.506954 1.212602 -0.726133 0.033435 0.002685 -0.008349 0.034566 -0.004177 -0.006768 0.002548 0.004414 -0.054420 -0.019721 0.004408 0.015313 1.828862 2.347632 0.146774 -0.163842 1.725627 -0.054438 1.413325 0.000657 55 H 18.132688 15.223591 0.799330 0.123141 1.176720 0.86454721E+01 0.86054498E+02 1.811856 1.700123 -1.021400 2.398829 0.997880 3.403704 9.421104 0.490815 1.253727 -0.716572 -0.020092 0.028482 0.007704 0.035697 -0.002447 -0.009104 0.002684 0.007211 -0.059742 -0.022370 0.005600 0.016771 1.857978 1.878413 -0.334433 -0.120824 2.283425 0.162558 1.412097 0.001133 56 H 17.254771 13.081954 0.829608 0.081789 1.367430 0.10171814E+02 0.10535381E+03 1.991405 1.832353 -1.057426 2.359273 0.997030 3.674133 10.343780 0.477753 1.237802 -0.719504 -0.045283 -0.000235 0.014049 0.047413 -0.006758 -0.010992 0.004369 0.012235 -0.059442 -0.023137 0.000799 0.022337 2.084315 2.788745 0.281317 -0.346729 1.846288 -0.102071 1.617911 0.001367 57 H 13.461300 1.568381 2.424231 0.082659 1.508979 0.11595612E+02 0.12358067E+03 2.108760 1.946335 -1.027256 2.374798 0.997230 3.661267 10.313769 0.469112 1.225104 -0.724389 -0.027415 0.037060 -0.005481 0.046422 -0.017939 0.001489 0.009933 -0.011415 0.004547 -0.021843 0.000965 0.020879 2.188104 2.179404 -0.605098 0.305405 2.384140 -0.336226 2.000767 0.001336 58 H 14.335600 1.406901 4.539629 0.118032 1.272823 0.96374190E+01 0.98016660E+02 1.875165 1.770670 -1.013752 2.398555 0.997889 3.407721 9.361064 0.493652 1.219960 -0.725543 -0.008976 0.024923 0.025206 0.036566 -0.017039 0.004327 0.006518 -0.010606 0.010721 -0.021779 0.005100 0.016679 1.904294 1.558738 -0.196129 -0.068872 1.868469 0.382548 2.285676 0.000754 59 H 25.537134 18.463298 3.296227 0.120446 1.279528 0.96696328E+01 0.98751400E+02 1.905733 1.791542 -1.023778 2.396629 0.997777 3.449175 9.597330 0.481834 1.244730 -0.719530 0.022734 -0.025115 0.007100 0.034613 -0.016018 0.005639 0.007410 -0.008303 0.014449 -0.021992 0.007097 0.014894 1.942565 2.058406 -0.512308 0.232142 1.984070 -0.069182 1.785218 0.001157 60 H 24.498452 18.634871 1.255513 0.078069 1.371225 0.10291806E+02 0.10667533E+03 1.978400 1.830817 -1.023155 2.373112 0.997292 3.660762 10.236326 0.483843 1.221320 -0.723505 0.011126 -0.032707 -0.028652 0.044883 -0.017623 0.002219 0.007733 -0.010206 0.007404 -0.021357 0.002689 0.018668 2.048725 1.696379 -0.143823 -0.035080 2.096286 0.591617 2.353509 0.001294 61 H 15.379699 0.016149 8.647297 0.082756 1.395146 0.10443384E+02 0.10891870E+03 2.018855 1.856352 -1.128813 2.327834 0.996238 3.723563 10.531092 0.474607 1.237402 -0.719316 -0.029130 0.009026 0.032002 0.044206 -0.009132 -0.004996 0.000073 0.034033 0.015057 -0.021871 0.003318 0.018554 2.112353 2.031731 -0.086063 -0.483895 1.638257 0.246192 2.667072 0.001863 62 H 14.440370 0.153407 6.576306 0.118469 1.192506 0.88526875E+01 0.88205609E+02 1.791718 1.691926 -1.028520 2.390935 0.997816 3.389889 9.238009 0.506951 1.212604 -0.726133 -0.033435 0.008349 -0.002684 0.034566 -0.006770 -0.004176 0.002548 0.029416 0.020589 -0.019721 0.004408 0.015313 1.828878 2.347659 -0.163845 0.146777 1.413334 -0.054439 1.725640 0.000657 63 H 27.027418 19.385756 4.961498 0.123142 1.176719 0.86454590E+01 0.86054300E+02 1.811851 1.700119 -1.021406 2.398826 0.997880 3.403697 9.421068 0.490817 1.253723 -0.716573 0.020092 -0.007703 -0.028482 0.035697 -0.009105 -0.002447 0.002684 0.033476 0.019053 -0.022369 0.005599 0.016770 1.857974 1.878408 -0.120824 -0.334434 1.412093 0.162558 2.283420 0.001133 64 H 27.905331 19.355479 7.103137 0.081786 1.367462 0.10172125E+02 0.10535818E+03 1.991464 1.832403 -1.057369 2.359299 0.997031 3.674192 10.344112 0.477736 1.237831 -0.719497 0.045283 -0.014049 0.000235 0.047412 -0.010993 -0.006757 0.004368 0.035839 0.011367 -0.023137 0.000799 0.022338 2.084380 2.788844 -0.346746 0.281331 1.617954 -0.102076 1.846342 0.001366 65 H 13.461326 8.524162 7.668320 0.083558 1.514932 0.11651248E+02 0.12435844E+03 2.117359 1.953372 -1.043333 2.368274 0.997046 3.664660 10.340820 0.467277 1.228086 -0.723738 -0.026808 -0.036843 0.005048 0.045843 0.017894 -0.001650 0.009938 -0.011378 0.004107 -0.021822 0.000997 0.020826 2.197454 2.188727 0.609596 -0.307652 2.395010 -0.338662 2.008627 0.001337 66 H 14.335622 8.685643 5.552921 0.118327 1.270852 0.96208476E+01 0.97812757E+02 1.873817 1.769643 -1.017212 2.397374 0.997877 3.405562 9.355543 0.493554 1.220644 -0.725391 -0.008797 -0.024850 -0.025130 0.036420 0.017098 -0.004338 0.006684 -0.010449 0.010499 -0.021844 0.005052 0.016791 1.902859 1.557855 0.195769 0.068545 1.866955 0.381673 2.283768 0.000753 67 H 16.505118 11.814331 6.796324 0.120686 1.278900 0.96645714E+01 0.98691889E+02 1.905549 1.791433 -1.023080 2.396899 0.997808 3.448395 9.596398 0.481678 1.245231 -0.719420 0.022615 0.025369 -0.007008 0.034701 0.015809 -0.005796 0.007454 -0.008002 0.014905 -0.021924 0.007342 0.014582 1.942377 2.058173 0.512088 -0.232070 1.983771 -0.069150 1.785187 0.001159 68 H 15.466440 11.642758 8.837037 0.078219 1.372854 0.10307728E+02 0.10690515E+03 1.982065 1.833869 -1.033470 2.368959 0.997148 3.662352 10.251234 0.482687 1.223502 -0.723023 0.010910 0.032702 0.028579 0.044779 0.017663 -0.001999 0.007604 -0.010183 0.007739 -0.021308 0.002641 0.018667 2.052680 1.699181 0.144339 0.035221 2.100436 0.593559 2.358422 0.001296 69 H 15.379720 10.076395 1.445253 0.081639 1.398446 0.10472397E+02 0.10929860E+03 2.022177 1.859040 -1.130578 2.326811 0.996202 3.728678 10.549772 0.474215 1.237549 -0.719284 -0.029177 -0.009107 -0.032367 0.044518 0.009249 0.005035 0.000028 0.034459 0.014816 -0.022079 0.003266 0.018813 2.116028 2.035159 0.086315 0.485329 1.640486 0.246862 2.672439 0.001868 70 H 14.440394 9.939136 3.516245 0.118786 1.191656 0.88474689E+01 0.88157550E+02 1.792573 1.692805 -1.036270 2.388078 0.997744 3.388644 9.240618 0.506104 1.214580 -0.725698 -0.033356 -0.008417 0.002743 0.034510 0.006714 0.004244 0.002520 0.029352 0.020706 -0.019683 0.004367 0.015316 1.829746 2.348417 0.163835 -0.146880 1.414021 -0.054466 1.726799 0.000657 71 H 17.995394 10.891872 5.131053 0.121799 1.175668 0.86307987E+01 0.85816908E+02 1.805262 1.694362 -1.000170 2.406557 0.998091 3.403042 9.394549 0.493846 1.247363 -0.717945 0.020449 0.008073 0.028677 0.036134 0.009126 0.002616 0.002721 0.033977 0.019865 -0.022733 0.005760 0.016973 1.851050 1.871280 0.120064 0.332374 1.407768 0.161614 2.274101 0.001137 72 H 18.873302 10.922150 2.989413 0.084343 1.362459 0.10134032E+02 0.10494716E+03 1.993966 1.834639 -1.078887 2.352333 0.996843 3.667512 10.350870 0.474862 1.245519 -0.717824 0.044619 0.013465 -0.000148 0.046606 0.011087 0.006832 0.004388 0.035157 0.011446 -0.022903 0.000711 0.022192 2.087135 2.792407 0.347266 -0.281697 1.619955 -0.102221 1.849043 0.001359 73 H 22.493325 7.668315 8.524168 0.083559 1.514934 0.11651267E+02 0.12435878E+03 2.117367 1.953379 -1.043320 2.368279 0.997046 3.664666 10.340867 0.467274 1.228092 -0.723737 -0.026807 0.005047 -0.036843 0.045842 -0.001651 0.017894 0.009937 -0.007743 0.015013 -0.021823 0.000998 0.020825 2.197464 2.188733 -0.307655 0.609601 2.008638 -0.338667 2.395022 0.001336 74 H 23.367616 5.552918 8.685649 0.118332 1.270848 0.96208255E+01 0.97812691E+02 1.873832 1.769657 -1.017135 2.397404 0.997876 3.405549 9.355582 0.493544 1.220667 -0.725386 -0.008799 -0.025133 -0.024848 0.036422 -0.004336 0.017097 0.006680 -0.010476 0.010422 -0.021841 0.005052 0.016789 1.902876 1.557867 0.068545 0.195772 2.283790 0.381676 1.866971 0.000752 75 H 25.537110 6.796319 11.814340 0.120690 1.278885 0.96644223E+01 0.98689927E+02 1.905530 1.791416 -1.023107 2.396888 0.997809 3.448365 9.596275 0.481683 1.245226 -0.719421 0.022614 -0.007007 0.025370 0.034701 -0.005796 0.015809 0.007456 -0.011453 0.004549 -0.021925 0.007342 0.014582 1.942357 2.058151 -0.232067 0.512081 1.785170 -0.069151 1.983752 0.001158 76 H 24.498435 8.837031 11.642766 0.078220 1.372877 0.10307932E+02 0.10690786E+03 1.982091 1.833889 -1.033455 2.368967 0.997148 3.662387 10.251381 0.482683 1.223506 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0.35459534E+03 0.79854725E+04 8.370950 6.345710 0.118354 2.027852 0.999806 27.762099 80.162078 0.638675 0.425852 -1.049903 0.033626 0.037624 -0.030698 0.059065 0.028417 -0.008169 0.000871 -0.031697 -0.110320 -0.039142 -0.011914 0.051056 9.962404 7.218350 2.075154 3.425092 7.850424 0.014273 14.818439 0.024007 138 C 28.140171 19.385757 13.976164 -0.210163 36.583603 0.46262183E+03 0.11088037E+05 9.675795 7.208979 0.081273 1.981126 0.999685 30.968671 91.001754 0.606631 0.421262 -1.057154 0.016981 0.011982 0.000908 0.020803 0.023311 -0.011488 -0.035949 -0.048332 0.048172 -0.041819 -0.016952 0.058771 11.769852 9.112590 2.833475 5.152412 8.190780 0.926808 18.006185 0.025385 139 C 20.029380 0.207908 14.268848 0.079957 39.479336 0.41346049E+03 0.95773611E+04 10.299823 6.858279 -0.108691 1.975459 0.999417 26.684958 75.584307 0.619822 0.426607 -1.060201 -0.010506 -0.003184 -0.021681 0.024302 0.013541 0.002190 -0.001519 0.036200 0.031968 -0.028050 0.010403 0.017647 14.262922 10.073104 2.391563 7.195497 8.079582 -0.040965 24.636080 0.074911 140 C 20.379823 1.063755 13.247482 -0.212311 36.524462 0.45633634E+03 0.10904139E+05 9.651344 7.152638 0.078903 1.981440 0.999689 30.906186 90.791261 0.609707 0.420415 -1.057289 -0.012078 -0.014639 0.009780 0.021350 0.041273 0.023790 0.002275 -0.017908 -0.055813 -0.045233 -0.010244 0.055477 11.754958 8.888060 2.131928 4.482776 7.964538 -1.250565 18.412276 0.032305 141 C 19.769258 0.936387 12.014374 0.051624 28.945308 0.34888289E+03 0.78231771E+04 8.356705 6.310758 0.130101 2.034974 0.999815 27.492845 79.154417 0.638099 0.428070 -1.048784 -0.044460 -0.033552 0.013715 0.057363 0.004489 -0.025950 -0.027257 -0.034459 -0.038778 -0.042577 -0.001051 0.043628 9.970448 8.142183 2.215223 4.059928 7.914246 -0.273169 13.854916 0.021155 142 C 20.432211 0.115057 17.990981 0.044768 29.686036 0.35553837E+03 0.80108927E+04 8.494479 6.365047 0.119577 2.028343 0.999828 27.719497 80.022931 0.636156 0.427315 -1.049152 0.060922 0.005101 -0.012256 0.062352 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1.982133 0.999700 31.131473 91.557432 0.602772 0.421472 -1.057702 -0.017734 0.000098 0.004172 0.018218 0.018011 -0.029174 -0.016553 0.051256 0.090297 -0.047182 -0.009817 0.057000 12.031732 12.719584 1.546428 4.334073 5.382617 0.095816 17.992995 0.033464 146 C 22.489701 0.625739 17.080632 0.040599 30.499110 0.36696460E+03 0.83334128E+04 8.666320 6.481732 0.085165 2.014545 0.999803 27.989473 81.101258 0.628229 0.429328 -1.047993 -0.049725 -0.007440 0.034410 0.060926 0.021360 -0.012617 0.000320 0.043325 -0.110940 -0.039430 -0.011016 0.050446 10.458040 10.477960 1.637368 2.454847 5.170409 -0.164857 15.725752 0.022618 147 C 27.610876 10.976651 17.569112 0.038426 29.260818 0.35734496E+03 0.80641570E+04 8.412013 6.376506 0.113013 2.025142 0.999830 27.862577 80.575372 0.636100 0.426687 -1.049232 0.034807 -0.039243 0.032017 0.061455 -0.027783 0.009514 0.000373 -0.030009 -0.112055 -0.040147 -0.010344 0.050491 10.013956 7.248099 -2.077644 -3.444626 7.880950 0.009382 14.912818 0.024033 148 C 28.140149 10.891873 16.301488 -0.207613 36.433742 0.46027048E+03 0.11017068E+05 9.647056 7.188319 0.085861 1.983351 0.999686 30.897488 90.717181 0.607828 0.420991 -1.057378 0.016683 -0.011518 0.000400 0.020277 -0.023728 0.010204 -0.035278 -0.048067 0.046753 -0.041978 -0.015751 0.057729 11.731957 9.080982 -2.823089 -5.126794 8.168311 0.914795 17.946579 0.025353 149 C 29.061410 9.884638 16.008804 0.078379 39.536998 0.41417168E+03 0.95978681E+04 10.308902 6.863768 -0.108649 1.975183 0.999410 26.708775 75.665350 0.619635 0.426556 -1.060242 -0.010758 0.003697 0.020509 0.023453 -0.014005 -0.002794 -0.001360 0.037080 0.030433 -0.028431 0.009689 0.018741 14.276641 10.081603 -2.393474 -7.203125 8.085858 -0.041475 24.662463 0.074908 150 C 29.411850 9.028790 17.030170 -0.213140 36.550612 0.45677190E+03 0.10917393E+05 9.655241 7.155176 0.076047 1.980398 0.999701 30.923780 90.861417 0.609697 0.420313 -1.057330 -0.012424 0.016080 -0.010755 0.022991 -0.041223 -0.022338 0.001590 -0.018892 -0.057718 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0.41479253E+03 0.96130111E+04 10.371347 6.862893 -0.112553 1.974170 0.999364 26.692944 75.550427 0.620673 0.425809 -1.061021 -0.010836 -0.025387 -0.002173 0.027688 0.008587 -0.023515 0.010510 -0.022397 -0.014002 -0.034162 0.015181 0.018981 14.432828 12.639448 6.229168 -1.454765 25.051599 -0.429326 5.607437 0.078564 195 C 18.670993 14.490873 0.607572 -0.216754 37.615047 0.47492597E+03 0.11450547E+05 9.845954 7.303629 0.055410 1.972996 0.999829 31.140811 91.587118 0.603147 0.421195 -1.057874 0.017783 -0.004585 -0.000223 0.018366 -0.028634 -0.018078 0.016414 -0.019695 -0.120723 -0.046829 -0.009493 0.056322 12.029024 12.716596 4.328448 -1.546414 17.989254 -0.094528 5.381222 0.033498 196 C 18.154359 13.197009 0.625738 0.043417 30.457025 0.36625969E+03 0.83137322E+04 8.661192 6.477569 0.084022 2.014434 0.999803 27.960998 81.011183 0.628106 0.429602 -1.047785 0.047342 -0.035110 -0.006943 0.059348 -0.012244 -0.021781 -0.000027 0.078896 -0.012586 -0.039571 -0.012141 0.051712 10.451702 10.472353 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36.998264 0.45573072E+03 0.10876767E+05 9.730689 7.147681 0.080279 1.982362 0.999737 30.777661 90.108602 0.610466 0.420391 -1.058207 0.015716 0.002507 0.013894 0.021127 0.019275 -0.003559 -0.004708 0.071928 -0.066337 -0.031283 -0.020863 0.052145 11.986524 10.677981 0.828391 -2.834528 5.228009 0.440056 20.053580 0.024341 214 C 16.109510 10.383208 4.561833 0.081825 39.892631 0.41385024E+03 0.95855145E+04 10.358420 6.855205 -0.108585 1.975858 0.999362 26.657866 75.423561 0.621019 0.425823 -1.061035 0.011769 -0.002189 -0.026306 0.028902 0.023551 -0.008447 0.010977 -0.002273 0.040912 -0.034311 0.015081 0.019231 14.414112 12.623946 1.453138 -6.220715 5.601337 -0.429330 25.017053 0.078578 215 C 17.457085 10.700114 4.398334 -0.215942 37.599219 0.47457011E+03 0.11440216E+05 9.848084 7.305208 0.050038 1.971633 0.999818 31.123640 91.539873 0.602527 0.421693 -1.057525 -0.016397 0.000349 -0.003073 0.016686 0.017643 0.030317 0.016456 0.050234 0.091004 -0.046596 -0.011254 0.057850 12.032665 12.722157 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0.80537805E+04 8.515281 6.379811 0.111429 2.025363 0.999846 27.777700 80.240308 0.635224 0.427477 -1.049029 0.059766 -0.012672 -0.004918 0.061292 -0.037960 -0.009505 0.012994 0.020958 0.011784 -0.041835 -0.001642 0.043477 10.273816 10.754731 2.695732 -0.966790 15.044004 0.686224 5.022711 0.027549 233 C 15.343604 6.661080 20.132620 -0.207885 36.912805 0.45439230E+03 0.10836606E+05 9.716053 7.137251 0.080105 1.982800 0.999728 30.731784 89.933542 0.610916 0.420400 -1.058225 0.016487 -0.013827 -0.002320 0.021642 0.003536 -0.019340 -0.004466 0.068084 -0.077111 -0.031710 -0.020293 0.052003 11.967618 10.663448 2.828913 -0.827329 20.018700 0.439606 5.220706 0.024344 234 C 16.109514 5.530715 19.894436 0.079816 39.974182 0.41479514E+03 0.96130855E+04 10.371385 6.862904 -0.112529 1.974176 0.999364 26.693074 75.550818 0.620674 0.425808 -1.061022 0.010838 0.025392 0.002170 0.027693 0.008588 -0.023519 0.010511 -0.022399 -0.014017 -0.034167 0.015184 0.018983 14.432917 12.639501 6.229243 -1.454774 25.051787 -0.429338 5.607462 0.078577 235 C 17.457088 5.694214 19.577529 -0.216767 37.615399 0.47493134E+03 0.11450710E+05 9.846023 7.303677 0.055404 1.972993 0.999829 31.140974 91.587762 0.603144 0.421195 -1.057873 -0.017785 0.004586 0.000221 0.018368 -0.028637 -0.018078 0.016416 -0.019692 -0.120746 -0.046836 -0.009491 0.056328 12.029126 12.716711 4.328539 -1.546432 17.989403 -0.094543 5.381264 0.033508 236 C 17.973722 6.988078 19.559363 0.043417 30.457122 0.36626092E+03 0.83137690E+04 8.661212 6.477581 0.084029 2.014436 0.999803 27.961066 81.011483 0.628105 0.429602 -1.047784 -0.047342 0.035111 0.006942 0.059349 -0.012244 -0.021781 -0.000028 0.078897 -0.012593 -0.039570 -0.012143 0.051713 10.451738 10.472410 2.451699 -1.636568 15.715692 0.165541 5.167111 0.022621 237 C 22.065251 19.300980 17.569112 0.039163 29.244445 0.35709990E+03 0.80571767E+04 8.408225 6.373917 0.111335 2.024764 0.999812 27.853839 80.540638 0.636295 0.426633 -1.049274 -0.034230 0.038132 0.031445 0.060121 -0.027767 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11.752454 0.052483 13.524018 -0.207889 36.912574 0.45438904E+03 0.10836499E+05 9.715968 7.137190 0.080106 1.982798 0.999728 30.731729 89.932985 0.610924 0.420395 -1.058229 -0.016495 0.002303 0.013849 0.021661 -0.019323 0.003531 -0.004459 0.072617 -0.063560 -0.031709 -0.020292 0.052001 11.967514 10.663363 -0.827323 2.828872 5.220661 0.439601 20.018519 0.024349 244 C 10.986542 0.290667 14.654383 0.079786 39.974868 0.41480272E+03 0.96133011E+04 10.371479 6.862951 -0.112532 1.974173 0.999364 26.693354 75.551660 0.620674 0.425806 -1.061023 -0.010842 -0.002162 -0.025390 0.027693 -0.023519 0.008593 0.010496 -0.004175 0.040600 -0.034163 0.015198 0.018965 14.433085 12.639622 -1.454787 6.229337 5.607510 -0.429355 25.052122 0.078586 245 C 9.638969 0.607572 14.490884 -0.216778 37.615514 0.47493241E+03 0.11450737E+05 9.846018 7.303662 0.055443 1.973003 0.999829 31.141059 91.587873 0.603148 0.421193 -1.057875 0.017788 -0.000219 -0.004588 0.018372 -0.018079 -0.028633 0.016414 0.050540 0.089940 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28.931469 0.34868310E+03 0.78175252E+04 8.352533 6.307351 0.131745 2.035528 0.999839 27.488368 79.133874 0.638518 0.427853 -1.048924 0.044077 0.033799 0.014379 0.057375 0.004192 0.026071 0.027388 -0.035381 -0.039500 -0.043049 -0.000847 0.043896 9.965160 8.136777 2.214160 -4.055995 7.911298 0.275206 13.847407 0.021184 252 C 20.211859 9.977489 17.990981 0.043073 29.747237 0.35640153E+03 0.80355078E+04 8.508217 6.374381 0.114028 2.026327 0.999837 27.751062 80.149510 0.635426 0.427531 -1.048981 -0.058404 -0.004380 -0.012248 0.059835 0.009844 0.038362 0.012844 0.006240 -0.034952 -0.041502 -0.002770 0.044272 10.264650 10.747123 0.966905 -2.689392 5.018172 0.685403 15.028655 0.027543 253 C 20.784486 10.040063 16.753634 -0.210224 36.998568 0.45573504E+03 0.10876896E+05 9.730744 7.147716 0.080280 1.982361 0.999737 30.777811 90.109159 0.610464 0.420391 -1.058207 -0.015718 -0.002510 -0.013896 0.021130 0.019277 -0.003559 -0.004709 0.071939 -0.066337 -0.031288 -0.020863 0.052151 11.986615 10.678020 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15.695870 20.070030 2.194120 0.044738 29.686406 0.35554374E+03 0.80110508E+04 8.494546 6.365092 0.119567 2.028338 0.999828 27.719851 80.024365 0.636154 0.427314 -1.049152 -0.060936 -0.005104 0.012250 0.062364 0.009444 -0.038269 -0.013064 0.008216 -0.037336 -0.041557 -0.002932 0.044489 10.247039 10.724837 0.964817 2.679209 5.011229 -0.685043 15.005052 0.027533 263 C 16.268500 20.132604 3.431467 -0.210645 37.022502 0.45610035E+03 0.10887578E+05 9.737023 7.152711 0.077172 1.981395 0.999704 30.781020 90.120810 0.609990 0.420642 -1.058070 -0.016817 -0.002161 0.013622 0.021750 0.018882 0.003267 0.004710 0.070662 -0.066468 -0.030697 -0.020695 0.051392 11.995717 10.678130 0.827283 2.837328 5.231715 -0.440456 20.077306 0.024346 264 C 15.502587 19.894420 4.561833 0.080244 39.950197 0.41450339E+03 0.96043641E+04 10.366421 6.859461 -0.109006 1.975280 0.999344 26.683586 75.509317 0.620987 0.425680 -1.061131 -0.010571 0.002305 -0.025653 0.027841 0.023710 0.008277 -0.010654 -0.003182 0.038821 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-0.329933 1.907604 0.998817 28.940785 82.163032 0.608310 0.407289 -1.082529 -0.052380 0.115701 -0.005927 0.127144 0.014412 0.015458 0.009560 0.007576 0.102024 -0.031969 -0.009575 0.041544 12.264582 9.317879 -4.503310 2.263130 16.813701 0.126807 10.662164 0.096865 306 N 27.932426 18.164963 9.732045 -0.237613 41.892045 0.56718717E+03 0.14079236E+05 10.314154 7.827501 -0.319340 1.907759 0.998870 29.107562 82.642511 0.609119 0.405090 -1.084649 0.052376 -0.119833 0.011923 0.131321 0.018949 0.015974 0.018027 0.046040 -0.020214 -0.033225 -0.009373 0.042598 12.823718 13.325393 -3.122792 2.244238 18.009670 1.199921 7.136091 0.100301 307 N 21.745496 18.544845 -0.015744 -0.230577 39.994544 0.55540797E+03 0.13721914E+05 10.025260 7.764668 -0.330135 1.908219 0.998776 28.907298 82.021243 0.609030 0.407066 -1.082761 -0.052351 -0.116280 0.005148 0.127625 -0.014139 -0.015454 0.009346 0.007244 0.098363 -0.031072 -0.009391 0.040463 12.244291 9.303044 4.493515 -2.259506 16.784095 0.126191 10.645733 0.096776 308 N 18.900398 12.112666 0.360506 -0.240222 42.025673 0.56931730E+03 0.14146472E+05 10.337321 7.843291 -0.323330 1.905839 0.998840 29.166367 82.872776 0.608329 0.405204 -1.084488 0.053183 0.119121 -0.012291 0.131032 -0.018868 -0.015830 0.018066 0.046233 -0.018207 -0.033419 -0.008929 0.042348 12.856099 13.352037 3.138473 -2.248328 18.063638 1.203251 7.152623 0.100399 309 N 14.382559 0.015745 1.640241 -0.230579 39.994726 0.55541193E+03 0.13722012E+05 10.025201 7.764628 -0.330048 1.908245 0.998775 28.907395 82.021043 0.609040 0.407059 -1.082767 0.052355 -0.005156 0.116287 0.127634 -0.015443 -0.014139 0.009346 -0.045558 -0.060055 -0.031072 -0.009385 0.040457 12.244199 9.302963 -2.259494 4.493444 10.645678 0.126204 16.783957 0.096768 310 N 26.259703 19.824580 8.072426 -0.240215 42.025725 0.56931903E+03 0.14146520E+05 10.337314 7.843293 -0.323313 1.905842 0.998840 29.166363 82.872659 0.608331 0.405203 -1.084489 -0.053185 0.012290 -0.119119 0.131031 -0.015830 -0.018863 0.018063 0.032209 -0.060260 -0.033417 -0.008926 0.042343 12.856073 13.352030 -2.248344 3.138411 7.152628 1.203251 18.063560 0.100392 311 N 14.382595 10.076799 8.452309 -0.231276 40.069740 0.55664490E+03 0.13761174E+05 10.040394 7.775412 -0.329928 1.907609 0.998817 28.940600 82.162181 0.608316 0.407286 -1.082532 0.052376 0.005932 -0.115695 0.127137 0.015456 0.014410 0.009559 -0.047217 -0.062388 -0.031968 -0.009574 0.041541 12.264426 9.317794 2.263109 -4.503230 10.662059 0.126818 16.813427 0.096858 312 N 17.227669 10.453048 2.020125 -0.237605 41.891642 0.56718222E+03 0.14079070E+05 10.314071 7.827456 -0.319234 1.907796 0.998870 29.107336 82.641500 0.609123 0.405089 -1.084651 -0.052374 -0.011921 0.119823 0.131312 0.015975 0.018945 0.018027 0.033116 -0.058939 -0.033220 -0.009372 0.042592 12.823575 13.325329 2.244237 -3.122676 7.136036 1.199918 18.009361 0.100294 313 N 23.414593 8.452303 10.076806 -0.231290 40.070570 0.55665687E+03 0.13761556E+05 10.040562 7.775518 -0.329934 1.907601 0.998817 28.940966 82.163717 0.608308 0.407289 -1.082529 0.052379 -0.115701 0.005928 0.127143 0.014412 0.015457 0.009560 0.007577 0.102029 -0.031970 -0.009574 0.041545 12.264688 9.317928 -4.503358 2.263137 16.813886 0.126795 10.662250 0.096860 314 N 8.195655 2.020124 10.453056 -0.237572 41.890661 0.56716659E+03 0.14078570E+05 10.313873 7.827318 -0.319260 1.907791 0.998870 29.106908 82.639667 0.609132 0.405085 -1.084654 -0.052375 0.119830 -0.011921 0.131319 0.018950 0.015975 0.018026 0.046042 -0.020214 -0.033226 -0.009374 0.042599 12.823331 13.325045 -3.122599 2.244199 18.009022 1.199898 7.135926 0.100305 315 N 5.350562 1.640240 0.015744 -0.230624 39.996128 0.55543356E+03 0.13722730E+05 10.025593 7.764898 -0.330193 1.908193 0.998776 28.908058 82.024457 0.609014 0.407071 -1.082755 0.052353 0.116283 -0.005148 0.127629 -0.014141 -0.015457 0.009348 0.007243 0.098373 -0.031076 -0.009393 0.040469 12.244770 9.303350 4.493773 -2.259546 16.784874 0.126161 10.646085 0.096791 316 N 17.227683 8.072421 19.824595 -0.240212 42.025344 0.56931249E+03 0.14146316E+05 10.337259 7.843250 -0.323304 1.905849 0.998840 29.166201 82.872054 0.608332 0.405203 -1.084489 -0.053183 -0.119120 0.012288 0.131031 -0.018869 -0.015832 0.018066 0.046236 -0.018215 -0.033420 -0.008932 0.042352 12.856029 13.351959 3.138440 -2.248322 18.063528 1.203261 7.152599 0.100415 317 N 12.713464 -0.015743 18.544860 -0.230661 39.997477 0.55545534E+03 0.13723402E+05 10.025784 7.765022 -0.330169 1.908193 0.998775 28.908733 82.026775 0.609012 0.407069 -1.082757 -0.052358 0.005157 -0.116293 0.127640 -0.015452 -0.014139 0.009350 -0.045564 -0.060052 -0.031073 -0.009393 0.040466 12.245046 9.303527 -2.259581 4.493919 10.646259 0.126149 16.785350 0.096804 318 N 9.868378 0.360507 12.112675 -0.240229 42.026298 0.56932738E+03 0.14146792E+05 10.337444 7.843374 -0.323331 1.905835 0.998839 29.166619 82.873812 0.608324 0.405205 -1.084487 0.053185 -0.012288 0.119120 0.131031 -0.015834 -0.018866 0.018064 0.032228 -0.060249 -0.033418 -0.008933 0.042351 12.856292 13.352201 -2.248369 3.138523 7.152728 1.203286 18.063946 0.100427 319 N 21.745486 10.108288 11.732792 -0.231306 40.071024 0.55666445E+03 0.13761799E+05 10.040653 7.775580 -0.329979 1.907586 0.998817 28.941224 82.164800 0.608304 0.407290 -1.082528 -0.052376 -0.005933 0.115696 0.127138 0.015459 0.014410 0.009561 -0.047221 -0.062384 -0.031967 -0.009577 0.041544 12.264815 9.318040 2.263154 -4.503445 10.662321 0.126786 16.814083 0.096870 320 N 18.900412 9.732039 18.164976 -0.237605 41.891646 0.56718232E+03 0.14079071E+05 10.314077 7.827459 -0.319223 1.907800 0.998870 29.107321 82.641424 0.609122 0.405089 -1.084651 0.052374 0.011918 -0.119823 0.131311 0.015977 0.018947 0.018028 0.033126 -0.058935 -0.033221 -0.009375 0.042596 12.823607 13.325340 2.244244 -3.122700 7.136055 1.199930 18.009425 0.100307 321 N 8.197453 0.015745 8.452309 -0.231123 40.043279 0.55623132E+03 0.13747449E+05 10.034139 7.771200 -0.332047 1.907325 0.998789 28.924301 82.087013 0.608678 0.407148 -1.082698 -0.052401 -0.004979 -0.115704 0.127114 0.014732 -0.014678 -0.009925 -0.046489 -0.060342 -0.031766 -0.008975 0.040741 12.255943 9.312097 2.261701 4.498839 10.655591 -0.127289 16.800143 0.096796 322 N 14.384422 19.824580 2.020125 -0.241326 42.092783 0.57039375E+03 0.14181784E+05 10.354008 7.855088 -0.328549 1.903922 0.998894 29.195662 83.016814 0.607283 0.405657 -1.084042 0.051288 0.011876 0.119002 0.130127 0.015604 -0.018821 -0.018214 0.032062 -0.058518 -0.033197 -0.008804 0.042001 12.879539 13.372914 2.252201 3.149931 7.163833 -1.204253 18.101871 0.100356 323 N 8.197474 10.076798 1.640241 -0.230761 39.987419 0.55528999E+03 0.13717811E+05 10.022668 7.762715 -0.329528 1.908306 0.998780 28.903906 81.999108 0.609260 0.406948 -1.082876 -0.052552 0.004978 0.115287 0.126797 -0.014871 0.014714 -0.009199 -0.044770 -0.059914 -0.031441 -0.008385 0.039826 12.240552 9.300852 -2.260034 -4.490720 10.643970 -0.127049 16.776833 0.096989 324 N 23.416402 10.453049 8.072426 -0.240321 42.016401 0.56917460E+03 0.14142299E+05 10.337057 7.843376 -0.324667 1.905516 0.998887 29.162509 82.864933 0.608191 0.405314 -1.084394 0.051997 -0.012004 -0.119814 0.131160 -0.016151 0.017862 -0.018411 0.031356 -0.058446 -0.032982 -0.008678 0.041660 12.855512 13.353212 -2.248883 -3.137183 7.151951 -1.203210 18.061374 0.100529 325 N 18.898622 18.544846 10.108295 -0.230732 39.986609 0.55527682E+03 0.13717390E+05 10.022496 7.762596 -0.329458 1.908331 0.998781 28.903501 81.997399 0.609268 0.406945 -1.082879 0.052545 -0.115293 -0.004978 0.126800 0.014712 -0.014868 -0.009200 0.007582 0.097090 -0.031437 -0.008382 0.039819 12.240314 9.300676 -4.490569 -2.260012 16.776447 -0.127070 10.643818 0.096990 326 N 21.743683 12.112667 9.732045 -0.240300 42.015734 0.56916404E+03 0.14141956E+05 10.336914 7.843280 -0.324624 1.905533 0.998887 29.162165 82.863423 0.608198 0.405312 -1.084397 -0.051989 0.119811 0.012001 0.131155 0.017858 -0.016150 -0.018409 0.044914 -0.017837 -0.032984 -0.008678 0.041661 12.855314 13.353021 -3.137077 -2.248857 18.061065 -1.203202 7.151856 0.100521 327 N 9.866590 11.732783 -0.015744 -0.231116 40.042923 0.55622569E+03 0.13747265E+05 10.034056 7.771145 -0.331992 1.907344 0.998789 28.924120 82.086176 0.608682 0.407146 -1.082700 0.052396 0.115706 0.004976 0.127114 -0.014680 0.014722 -0.009919 0.006929 0.099890 -0.031766 -0.008963 0.040729 12.255821 9.312017 4.498786 2.261675 16.799929 -0.127302 10.655516 0.096780 328 N 12.711689 18.164962 0.360506 -0.241306 42.091913 0.57038149E+03 0.14181383E+05 10.353820 7.854973 -0.328466 1.903952 0.998894 29.195258 83.015001 0.607292 0.405654 -1.084046 -0.051287 -0.118999 -0.011876 0.130124 -0.018823 0.015607 -0.018216 0.045282 -0.018819 -0.033197 -0.008805 0.042001 12.879265 13.372664 3.149857 2.252160 18.101415 -1.204215 7.163716 0.100342 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 12.316092 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= 565260 The rms potential error without charges in kcal/mol is= 3.10803 The rms potential error with partial charges in kcal/mol is= 0.46264 The RRMSE value at monopole order= 0.14885 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.47181 The RRMSE value at monopole order with cloud penetration is= 0.15180 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.36549 The RRMSE value at dipole order= 0.11760 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.37524 The RRMSE value at dipole order with cloud penetration= 0.12073 ****************************************************** 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.