316 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.237000 0.000000 0.000000 }, { 0.000000 15.739000 0.000000 }, { 0.000000 0.000000 16.611000 }] La 1.545569 11.804250 12.458250 1.879578 La 5.572931 3.934750 4.152750 1.879577 La 12.691431 3.934750 4.152750 1.879579 La 8.664069 11.804250 12.458250 1.879578 Ni 4.091999 8.813053 14.684290 0.717692 Ni 4.091999 14.795447 10.232210 0.717537 Ni 3.026501 6.925947 6.378790 0.717618 Ni 3.026501 0.943553 1.926710 0.717500 Ni 10.145001 6.925947 1.926710 0.717663 Ni 10.145001 0.943553 6.378790 0.717447 Ni 11.210499 8.813053 10.232210 0.717626 Ni 11.210499 14.795447 14.684290 0.717510 H 1.369599 11.563443 9.474914 0.450706 H 0.106777 12.163099 9.847001 0.487032 H 4.248321 11.927014 11.052959 0.468885 H 3.505149 10.892962 10.353636 0.455859 H 3.193359 7.243088 11.431690 0.134760 H 2.575473 6.860630 12.827014 0.163122 H 6.100555 7.850613 11.896798 0.156342 H 4.890410 8.618676 11.267241 0.159575 H 4.316658 5.853334 13.841946 0.115408 H 5.400094 5.933603 12.705754 0.118193 H 6.802439 7.216331 14.076161 0.115449 H 6.439395 5.897403 14.843590 0.113308 H 5.086880 5.774639 16.499706 0.116619 H 4.998611 6.989690 0.870416 0.142057 H 6.981825 8.900404 15.662512 0.113998 H 6.163197 8.829579 0.383714 0.112256 H 1.369599 12.045057 15.441586 0.450706 H 0.106777 11.445401 15.069499 0.487031 H 4.248321 11.681486 13.863541 0.468884 H 3.505149 12.715538 14.562864 0.455858 H 3.193359 0.626412 13.484810 0.134759 H 2.575473 1.008870 12.089486 0.163120 H 6.100555 0.018887 13.019702 0.156339 H 4.890410 14.989824 13.649259 0.159574 H 4.316658 2.016166 11.074554 0.115407 H 5.400094 1.935897 12.210746 0.118190 H 6.802439 0.653168 10.840339 0.115447 H 6.439395 1.972097 10.072910 0.113305 H 5.086880 2.094861 8.416794 0.116617 H 4.998611 0.879810 7.435084 0.142056 H 6.981825 14.708095 9.253988 0.113997 H 6.163197 14.778921 7.921786 0.112255 H 5.748901 4.175557 1.169414 0.450705 H 7.011722 3.575901 1.541501 0.487032 H 2.870179 3.811986 2.747459 0.468885 H 3.613351 4.846038 2.048136 0.455858 H 3.925141 8.495912 3.126190 0.134760 H 4.543027 8.878370 4.521514 0.163121 H 1.017945 7.888387 3.591298 0.156341 H 2.228091 7.120324 2.961741 0.159574 H 2.801842 9.885666 5.536446 0.115408 H 1.718406 9.805397 4.400254 0.118193 H 0.316061 8.522668 5.770661 0.115448 H 0.679105 9.841597 6.538090 0.113307 H 2.031620 9.964361 8.194206 0.116619 H 2.119889 8.749310 9.175916 0.142056 H 0.136675 6.838595 7.357012 0.113999 H 0.955303 6.909421 8.689214 0.112255 H 5.748901 3.693943 7.136086 0.450706 H 7.011722 4.293599 6.763999 0.487032 H 2.870179 4.057514 5.558041 0.468885 H 3.613351 3.023462 6.257364 0.455859 H 3.925141 15.112588 5.179310 0.134756 H 4.543027 14.730130 3.783986 0.163119 H 1.017945 -0.018887 4.714202 0.156338 H 2.228091 0.749176 5.343759 0.159573 H 2.801842 13.722834 2.769054 0.115407 H 1.718406 13.803103 3.905246 0.118189 H 0.316061 15.085831 2.534839 0.115447 H 0.679105 13.766903 1.767410 0.113306 H 2.031620 13.644139 0.111294 0.116616 H 2.119889 14.859190 15.740584 0.142056 H 0.136675 1.030904 0.948488 0.113999 H 0.955303 0.960079 16.227286 0.112256 H 12.867401 4.175557 7.136086 0.450706 H 14.130223 3.575901 6.763999 0.487032 H 9.988679 3.811986 5.558041 0.468885 H 10.731851 4.846038 6.257364 0.455859 H 11.043641 8.495912 5.179310 0.134760 H 11.661527 8.878370 3.783986 0.163120 H 8.136446 7.888387 4.714202 0.156340 H 9.346590 7.120324 5.343759 0.159575 H 9.920342 9.885666 2.769054 0.115408 H 8.836906 9.805397 3.905246 0.118193 H 7.434561 8.522668 2.534839 0.115449 H 7.797605 9.841597 1.767410 0.113308 H 9.150120 9.964361 0.111294 0.116617 H 9.238389 8.749310 15.740584 0.142057 H 7.255175 6.838595 0.948488 0.113999 H 8.073803 6.909421 16.227286 0.112256 H 12.867401 3.693943 1.169414 0.450705 H 14.130223 4.293599 1.541501 0.487032 H 9.988679 4.057514 2.747459 0.468885 H 10.731851 3.023462 2.048136 0.455859 H 11.043641 15.112588 3.126190 0.134758 H 11.661527 14.730130 4.521514 0.163121 H 8.136446 -0.018887 3.591298 0.156340 H 9.346590 0.749176 2.961741 0.159573 H 9.920342 13.722834 5.536446 0.115407 H 8.836906 13.803103 4.400254 0.118189 H 7.434561 15.085831 5.770661 0.115447 H 7.797605 13.766903 6.538090 0.113305 H 9.150120 13.644139 8.194206 0.116617 H 9.238389 14.859190 9.175916 0.142056 H 7.255175 1.030904 7.357012 0.113999 H 8.073803 0.960079 8.689214 0.112255 H 8.488099 11.563443 15.441586 0.450705 H 7.225277 12.163099 15.069499 0.487031 H 11.366821 11.927014 13.863541 0.468885 H 10.623649 10.892962 14.562864 0.455858 H 10.311859 7.243088 13.484810 0.134760 H 9.693973 6.860630 12.089486 0.163120 H 13.219055 7.850613 13.019702 0.156340 H 12.008909 8.618676 13.649259 0.159574 H 11.435158 5.853334 11.074554 0.115407 H 12.518594 5.933603 12.210746 0.118192 H 13.920939 7.216331 10.840339 0.115448 H 13.557895 5.897403 10.072910 0.113307 H 12.205380 5.774639 8.416794 0.116617 H 12.117111 6.989690 7.435084 0.142057 H 14.100325 8.900404 9.253988 0.113998 H 13.281697 8.829579 7.921786 0.112256 H 8.488099 12.045057 9.474914 0.450706 H 7.225277 11.445401 9.847001 0.487032 H 11.366821 11.681486 11.052959 0.468885 H 10.623649 12.715538 10.353636 0.455859 H 10.311859 0.626412 11.431690 0.134759 H 9.693973 1.008870 12.827014 0.163121 H 13.219055 0.018887 11.896798 0.156341 H 12.008909 14.989824 11.267241 0.159574 H 11.435158 2.016166 13.841946 0.115408 H 12.518594 1.935897 12.705754 0.118191 H 13.920939 0.653168 14.076161 0.115448 H 13.557895 1.972097 14.843590 0.113306 H 12.205380 2.094861 16.499706 0.116618 H 12.117111 0.879810 0.870416 0.142057 H 14.100325 14.708095 15.662512 0.113999 H 13.281697 14.778921 0.383714 0.112256 C 2.391816 8.865779 12.410078 0.635142 C 3.095124 7.529538 12.353601 -0.283335 C 5.343146 8.421939 12.102775 -0.294931 C 5.861373 9.714111 12.684160 0.657976 C 5.004306 6.413642 13.449927 -0.139355 C 6.077775 6.726849 14.496420 -0.132664 C 4.783632 6.692223 -0.026578 -0.301760 C 3.271663 6.726849 16.403363 0.613143 C 6.574647 8.292879 16.298713 -0.142360 C 3.318645 10.367279 0.481719 0.325350 C 2.391816 14.742721 12.506422 0.635142 C 3.095124 0.339962 12.562899 -0.283336 C 5.343146 15.186561 12.813725 -0.294930 C 5.861373 13.894389 12.232340 0.657973 C 5.004306 1.455857 11.466573 -0.139354 C 6.077775 1.142651 10.420080 -0.132665 C 4.783632 1.177277 8.332078 -0.301763 C 3.271663 1.142651 8.513137 0.613140 C 6.574647 15.315621 8.617787 -0.142362 C 3.318645 13.241221 7.823781 0.325341 C 4.726684 6.873221 4.104578 0.635144 C 4.023376 8.209462 4.048101 -0.283336 C 1.775354 7.317061 3.797275 -0.294931 C 1.257127 6.024889 4.378660 0.657976 C 2.114194 9.325357 5.144427 -0.139354 C 1.040725 9.012151 6.190920 -0.132663 C 2.334868 9.046777 8.278922 -0.301763 C 3.846837 9.012151 8.097862 0.613142 C 0.543853 7.446121 7.993213 -0.142360 C 3.799855 5.371721 8.787219 0.325345 C 4.726684 0.996279 4.200922 0.635139 C 4.023376 15.399038 4.257399 -0.283334 C 1.775354 0.552439 4.508225 -0.294931 C 1.257127 1.844611 3.926840 0.657975 C 2.114194 14.283142 3.161073 -0.139355 C 1.040725 14.596349 2.114580 -0.132666 C 2.334868 14.561723 0.026578 -0.301761 C 3.846837 14.596349 0.207638 0.613141 C 0.543853 0.423379 0.312287 -0.142361 C 3.799855 2.497779 16.129281 0.325337 C 11.845184 6.873221 4.200922 0.635142 C 11.141876 8.209462 4.257399 -0.283335 C 8.893854 7.317061 4.508225 -0.294932 C 8.375627 6.024889 3.926840 0.657977 C 9.232694 9.325357 3.161073 -0.139356 C 8.159225 9.012151 2.114580 -0.132665 C 9.453368 9.046777 0.026578 -0.301760 C 10.965337 9.012151 0.207638 0.613142 C 7.662353 7.446121 0.312287 -0.142359 C 10.918355 5.371721 16.129281 0.325346 C 11.845184 0.996279 4.104578 0.635142 C 11.141876 15.399038 4.048101 -0.283336 C 8.893854 0.552439 3.797275 -0.294931 C 8.375627 1.844611 4.378660 0.657973 C 9.232694 14.283142 5.144427 -0.139353 C 8.159225 14.596349 6.190920 -0.132662 C 9.453368 14.561723 8.278922 -0.301763 C 10.965337 14.596349 8.097862 0.613138 C 7.662353 0.423379 7.993213 -0.142361 C 10.918355 2.497779 8.787219 0.325338 C 9.510316 8.865779 12.506422 0.635143 C 10.213624 7.529538 12.562899 -0.283336 C 12.461646 8.421939 12.813725 -0.294931 C 12.979873 9.714111 12.232340 0.657975 C 12.122806 6.413642 11.466573 -0.139355 C 13.196275 6.726849 10.420080 -0.132665 C 11.902132 6.692223 8.332078 -0.301761 C 10.390163 6.726849 8.513137 0.613141 C 13.693147 8.292879 8.617787 -0.142360 C 10.437145 10.367279 7.823781 0.325342 C 9.510316 14.742721 12.410078 0.635141 C 10.213624 0.339962 12.353601 -0.283334 C 12.461646 15.186561 12.102775 -0.294929 C 12.979873 13.894389 12.684160 0.657974 C 12.122806 1.455857 13.449927 -0.139353 C 13.196275 1.142651 14.496420 -0.132662 C 11.902132 1.177277 -0.026578 -0.301762 C 10.390163 1.142651 16.403363 0.613142 C 13.693147 15.315621 16.298713 -0.142361 C 10.437145 13.241221 0.481719 0.325348 S 2.640963 11.061369 1.930198 -0.459605 S 2.640963 12.547131 6.375302 -0.459634 S 4.477536 4.677631 10.235698 -0.459611 S 4.477536 3.191869 14.680802 -0.459632 S 11.596037 4.677631 14.680802 -0.459602 S 11.596037 3.191869 10.235698 -0.459643 S 9.759464 11.061369 6.375302 -0.459607 S 9.759464 12.547131 1.930198 -0.459641 N 4.414894 7.674336 12.976513 0.003399 N 5.526803 7.529538 15.612679 -0.029727 N 3.805550 9.986395 16.202369 -0.431189 N 4.414894 0.195164 11.939987 0.003396 N 5.526803 0.339962 9.303821 -0.029695 N 3.805550 13.622105 8.714131 -0.431169 N 2.703606 8.064664 4.671013 0.003407 N 1.591697 8.209462 7.307179 -0.029719 N 3.312950 5.752604 7.896869 -0.431170 N 2.703606 15.543836 3.634487 0.003404 N 1.591697 15.399038 0.998321 -0.029706 N 3.312950 2.116895 0.408631 -0.431174 N 9.822106 8.064664 3.634487 0.003421 N 8.710197 8.209462 0.998321 -0.029718 N 10.431450 5.752604 0.408631 -0.431180 N 9.822106 15.543836 4.671013 0.003388 N 8.710197 15.399038 7.307179 -0.029705 N 10.431450 2.116895 7.896869 -0.431161 N 11.533394 7.674336 11.939987 0.003421 N 12.645303 7.529538 9.303821 -0.029710 N 10.924050 9.986395 8.714131 -0.431168 N 11.533394 0.195164 12.976513 0.003370 N 12.645303 0.339962 15.612679 -0.029718 N 10.924050 13.622105 16.202369 -0.431181 O 2.602524 9.600790 13.433316 -0.594772 O 1.661458 9.223054 11.473218 -0.560554 O 5.482669 10.049351 13.843607 -0.524469 O 6.665763 10.359410 11.986498 -0.598907 O 2.773368 7.449269 15.476469 -0.505912 O 2.598252 6.037480 0.589690 -0.559612 O 0.714697 11.596495 10.028061 -0.863808 O 3.684536 11.300602 11.071231 -0.893000 O 2.602524 14.007710 11.483184 -0.594757 O 1.661458 14.385446 13.443282 -0.560560 O 5.482669 13.559148 11.072893 -0.524449 O 6.665763 13.249090 12.930002 -0.598914 O 2.773368 0.420231 9.440031 -0.505884 O 2.598252 1.832020 7.715810 -0.559622 O 0.714697 12.012005 14.888439 -0.863809 O 3.684536 12.307898 13.845268 -0.892996 O 4.515976 6.138210 5.127816 -0.594767 O 5.457042 6.515946 3.167718 -0.560556 O 1.635831 5.689648 5.538107 -0.524454 O 0.452737 5.379590 3.680998 -0.598910 O 4.345132 8.289731 7.170969 -0.505893 O 4.520247 9.701520 8.895191 -0.559615 O 6.403803 4.142505 1.722561 -0.863808 O 3.433964 4.438398 2.765732 -0.892996 O 4.515976 1.731290 3.177684 -0.594751 O 5.457042 1.353554 5.137782 -0.560559 O 1.635831 2.179851 2.767393 -0.524463 O 0.452737 2.489910 4.624502 -0.598912 O 4.345132 15.318769 1.134531 -0.505883 O 4.520247 13.906980 16.021310 -0.559627 O 6.403803 3.726995 6.582939 -0.863811 O 3.433964 3.431102 5.539769 -0.893001 O 11.634476 6.138210 3.177684 -0.594765 O 12.575542 6.515946 5.137782 -0.560555 O 8.754331 5.689648 2.767393 -0.524465 O 7.571237 5.379590 4.624502 -0.598908 O 11.463632 8.289731 1.134531 -0.505884 O 11.638748 9.701520 16.021310 -0.559618 O 13.522303 4.142505 6.582939 -0.863811 O 10.552464 4.438398 5.539769 -0.893000 O 11.634476 1.731290 5.127816 -0.594754 O 12.575542 1.353554 3.167718 -0.560561 O 8.754331 2.179851 5.538107 -0.524447 O 7.571237 2.489910 3.680998 -0.598918 O 11.463632 15.318769 7.170969 -0.505888 O 11.638748 13.906980 8.895191 -0.559622 O 13.522303 3.726995 1.722561 -0.863809 O 10.552464 3.431102 2.765732 -0.892998 O 9.721024 9.600790 11.483184 -0.594762 O 8.779958 9.223054 13.443282 -0.560556 O 12.601169 10.049351 11.072893 -0.524456 O 13.784263 10.359410 12.930002 -0.598909 O 9.891868 7.449269 9.440031 -0.505879 O 9.716753 6.037480 7.715810 -0.559618 O 7.833197 11.596495 14.888439 -0.863807 O 10.803036 11.300602 13.845268 -0.892997 O 9.721024 14.007710 13.433316 -0.594761 O 8.779958 14.385446 11.473218 -0.560558 O 12.601169 13.559148 13.843607 -0.524458 O 13.784263 13.249090 11.986498 -0.598917 O 9.891868 0.420231 15.476469 -0.505914 O 9.716753 1.832020 0.589690 -0.559619 O 7.833197 12.012005 10.028061 -0.863810 O 10.803036 12.307898 11.071231 -0.893000 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 La 1.545569 11.804250 12.458250 1.879578 188.051110 0.58156818E+04 0.23754137E+06 24.930927 23.645177 1.528137 2.060813 0.998343 105.290275 291.556550 0.415960 0.360509 -1.214453 -0.037978 -0.000003 0.000003 0.037978 0.000002 0.000003 0.014441 0.064679 0.098952 -0.051305 0.015847 0.035458 26.665537 31.076739 -0.000021 0.000002 31.204857 0.744003 17.715013 0.004858 2 La 5.572931 3.934750 4.152750 1.879577 188.051466 0.58156966E+04 0.23754211E+06 24.930948 23.645199 1.528141 2.060813 0.998343 105.290346 291.556758 0.415960 0.360508 -1.214454 0.037979 0.000003 -0.000007 0.037979 -0.000001 -0.000000 -0.014444 0.064687 0.098954 -0.051311 0.015851 0.035460 26.665557 31.076758 -0.000018 -0.000004 31.204881 -0.744010 17.715031 0.004868 3 La 12.691431 3.934750 4.152750 1.879579 188.051374 0.58156927E+04 0.23754188E+06 24.930929 23.645182 1.528143 2.060814 0.998343 105.290221 291.556256 0.415961 0.360508 -1.214454 0.037984 0.000000 -0.000006 0.037984 -0.000003 0.000001 0.014443 0.064686 0.098954 -0.051310 0.015851 0.035459 26.665535 31.076730 -0.000015 -0.000001 31.204855 0.744010 17.715022 0.004864 4 La 8.664069 11.804250 12.458250 1.879578 188.051308 0.58156900E+04 0.23754176E+06 24.930932 23.645184 1.528143 2.060814 0.998343 105.290260 291.556438 0.415960 0.360508 -1.214454 -0.037978 -0.000008 -0.000003 0.037978 -0.000001 0.000001 -0.014441 0.064681 0.098953 -0.051307 0.015849 0.035459 26.665541 31.076749 -0.000005 -0.000007 31.204853 -0.744010 17.715021 0.004856 5 Ni 4.091999 8.813053 14.684290 0.717692 77.867427 0.15530782E+04 0.46797677E+05 14.739270 12.779950 0.917250 2.177851 0.990738 46.119284 119.369141 0.515441 0.394363 -1.157155 -0.086602 0.088632 0.008860 0.124234 0.050013 -0.017211 -0.020736 0.038332 -0.108005 -0.046575 -0.030934 0.077509 16.672707 13.498467 -1.642998 0.080756 14.724491 -2.038410 21.795164 1.326657 6 Ni 4.091999 14.795447 10.232210 0.717537 77.867388 0.15530836E+04 0.46798323E+05 14.739804 12.780394 0.916908 2.177722 0.990738 46.121580 119.379377 0.515402 0.394389 -1.157125 -0.086600 -0.088628 -0.008861 0.124229 -0.050011 0.017206 -0.020739 0.038339 -0.108019 -0.046582 -0.030927 0.077509 16.673325 13.498932 1.643065 -0.080763 14.725019 -2.038528 21.796025 1.326713 7 Ni 3.026501 6.925947 6.378790 0.717618 77.867564 0.15530858E+04 0.46798167E+05 14.739534 12.780174 0.917088 2.177790 0.990738 46.120410 119.374084 0.515422 0.394375 -1.157141 0.086600 -0.088629 0.008860 0.124231 0.050011 0.017208 0.020735 0.038334 -0.108011 -0.046576 -0.030932 0.077508 16.673008 13.498703 -1.643047 -0.080786 14.724756 2.038480 21.795566 1.326667 8 Ni 3.026501 0.943553 1.926710 0.717500 77.866251 0.15530564E+04 0.46797461E+05 14.739888 12.780460 0.916749 2.177671 0.990738 46.121716 119.381031 0.515388 0.394400 -1.157113 0.086601 0.088628 -0.008860 0.124230 -0.050008 -0.017202 0.020745 0.038346 -0.108024 -0.046590 -0.030918 0.077508 16.673426 13.499005 1.643073 0.080761 14.725108 2.038555 21.796166 1.326727 9 Ni 10.145001 6.925947 1.926710 0.717663 77.866561 0.15530588E+04 0.46797087E+05 14.739353 12.780021 0.917109 2.177806 0.990738 46.119455 119.370735 0.515429 0.394372 -1.157145 0.086602 -0.088631 -0.008860 0.124233 0.050012 -0.017209 -0.020736 0.038333 -0.108007 -0.046576 -0.030932 0.077508 16.672804 13.498538 -1.643010 0.080765 14.724581 -2.038452 21.795292 1.326634 10 Ni 10.145001 0.943553 6.378790 0.717447 77.867705 0.15530949E+04 0.46798968E+05 14.740108 12.780647 0.916743 2.177658 0.990738 46.122917 119.385075 0.515382 0.394402 -1.157110 0.086599 0.088627 0.008861 0.124229 -0.050006 0.017200 -0.020742 0.038350 -0.108031 -0.046590 -0.030918 0.077507 16.673677 13.499207 1.643119 -0.080786 14.725323 -2.038596 21.796500 1.326761 11 Ni 11.210499 8.813053 10.232210 0.717626 77.866800 0.15530658E+04 0.46797450E+05 14.739500 12.780141 0.917050 2.177780 0.990738 46.120150 119.373577 0.515420 0.394378 -1.157138 -0.086601 0.088630 -0.008860 0.124231 0.050012 0.017209 0.020736 0.038333 -0.108005 -0.046576 -0.030932 0.077508 16.672974 13.498667 -1.643026 -0.080764 14.724728 2.038485 21.795527 1.326646 12 Ni 11.210499 14.795447 14.684290 0.717510 77.868302 0.15531070E+04 0.46799196E+05 14.739890 12.780467 0.916925 2.177723 0.990738 46.122060 119.380758 0.515402 0.394388 -1.157126 -0.086600 -0.088628 0.008860 0.124230 -0.050009 -0.017203 0.020740 0.038347 -0.108028 -0.046587 -0.030923 0.077509 16.673421 13.499014 1.643091 0.080777 14.725097 2.038529 21.796154 1.326765 13 H 1.369599 11.563443 9.474914 0.450706 0.379964 0.22240534E+01 0.16681776E+02 1.059419 1.027721 -1.523593 2.352284 0.998958 2.329375 6.730533 0.458535 1.780888 -0.620338 0.014660 -0.008815 -0.004269 0.017630 -0.006526 -0.005428 -0.003826 0.009189 -0.022190 -0.012186 -0.000027 0.012213 1.071538 1.196405 -0.071278 -0.191021 0.976979 0.073237 1.041232 0.000103 14 H 0.106777 12.163099 9.847001 0.487032 0.353641 0.20187139E+01 0.14674540E+02 0.997032 0.971075 -1.464313 2.432893 0.999861 1.967533 5.468093 0.481010 1.751710 -0.627353 -0.022775 0.008654 0.000889 0.024380 -0.005672 -0.000344 -0.005905 0.008681 -0.013013 -0.010242 0.000490 0.009752 1.007838 1.126420 -0.194251 -0.014046 1.021782 0.013161 0.875313 0.000042 15 H 4.248321 11.927014 11.052959 0.468885 0.321535 0.18019089E+01 0.12927130E+02 0.977119 0.948721 -1.495686 2.377971 0.999133 2.274858 6.601091 0.455786 1.873163 -0.607601 0.009221 0.004495 0.006832 0.012326 -0.000033 -0.001604 0.003038 -0.000319 0.028803 -0.005488 -0.004896 0.010384 0.992669 0.995753 0.202407 0.037623 1.122781 0.044885 0.859472 -0.000083 16 H 3.505149 10.892962 10.353636 0.455859 0.334442 0.19008238E+01 0.13736357E+02 0.979735 0.955420 -1.374048 2.420933 0.999793 2.275664 6.497112 0.470651 1.800851 -0.617354 -0.007665 -0.009814 -0.004823 0.013354 0.010127 0.004996 -0.002542 0.008201 -0.006879 -0.012264 -0.000344 0.012608 0.992976 0.892310 0.070805 0.085397 1.017248 0.183716 1.069370 0.000243 17 H 3.193359 7.243088 11.431690 0.134760 1.002540 0.77289104E+01 0.76289087E+02 1.744073 1.692460 -1.238749 2.293432 0.995645 3.745107 11.006436 0.446490 1.389792 -0.684772 0.003646 -0.005145 -0.027439 0.028155 0.002169 0.002022 -0.001961 0.024090 0.032359 -0.017792 0.006145 0.011646 1.767139 1.505661 -0.005319 0.073608 1.508437 0.248694 2.287320 0.000496 18 H 2.575473 6.860630 12.827014 0.163122 1.027016 0.80639372E+01 0.79516402E+02 1.724931 1.697590 -0.862053 2.502160 0.998998 3.273971 9.259152 0.463497 1.340139 -0.699098 -0.017605 -0.022760 0.015823 0.032838 0.006206 0.000246 -0.007284 0.015620 -0.020150 -0.013713 0.000117 0.013596 1.721250 1.741079 0.245803 -0.099809 1.763034 -0.278258 1.659638 -0.000100 19 H 6.100555 7.850613 11.896798 0.156342 0.951692 0.73959364E+01 0.71565587E+02 1.647548 1.630573 -0.845161 2.503897 0.998838 3.317103 9.376551 0.469544 1.348090 -0.696155 0.024582 -0.016607 -0.009079 0.031024 -0.006042 -0.008496 -0.007468 0.012223 -0.023097 -0.016965 0.002966 0.013998 1.646354 1.883788 -0.279734 -0.086546 1.621233 -0.002969 1.434041 0.000302 20 H 4.890410 8.618676 11.267241 0.159575 0.927918 0.70341004E+01 0.68213346E+02 1.697352 1.647123 -1.336365 2.270216 0.993410 3.668783 10.893639 0.436687 1.446354 -0.674017 -0.012722 0.005383 -0.025642 0.029126 0.004438 0.001241 -0.004030 0.012818 0.000446 -0.009679 0.001957 0.007722 1.724212 1.677014 -0.061112 0.399768 1.448213 -0.194832 2.047409 0.000242 21 H 4.316658 5.853334 13.841946 0.115408 1.105859 0.88926343E+01 0.91057797E+02 1.868214 1.820020 -1.417192 2.203424 0.991552 3.999518 12.036366 0.428219 1.396861 -0.682780 -0.021364 -0.019826 0.014248 0.032442 -0.002516 -0.000659 -0.001204 0.007712 -0.006782 -0.004342 -0.001403 0.005745 1.887181 1.863732 0.343341 -0.168684 1.984914 -0.271507 1.812897 -0.000319 22 H 5.400094 5.933603 12.705754 0.118193 1.077631 0.83016712E+01 0.82504739E+02 1.767918 1.708363 -0.872537 2.463614 0.997759 3.534829 10.054967 0.467484 1.318335 -0.701568 0.013511 -0.019636 -0.022145 0.032535 -0.007772 0.000266 0.001052 -0.007794 -0.017303 -0.006583 -0.005028 0.011611 1.789393 1.520287 -0.149312 -0.194813 1.797466 0.370035 2.050427 0.000341 23 H 6.802439 7.216331 14.076161 0.115449 0.953602 0.72584700E+01 0.70095227E+02 1.651598 1.613664 -0.966280 2.420668 0.996670 3.570029 10.170483 0.471466 1.345279 -0.694645 0.024041 0.015886 -0.016517 0.033214 0.000750 -0.007597 0.005629 0.001030 0.004627 -0.009494 -0.000194 0.009688 1.673194 1.834575 0.318315 -0.194979 1.534885 -0.209997 1.650123 -0.000074 24 H 6.439395 5.897403 14.843590 0.113308 1.162190 0.93524773E+01 0.95530900E+02 1.842192 1.801817 -0.945699 2.425972 0.997253 3.606051 10.318356 0.460642 1.301745 -0.705474 0.011414 -0.025563 0.011607 0.030306 -0.009295 0.002907 0.002587 0.004683 0.030686 -0.015275 0.004397 0.010878 1.856257 1.662176 -0.235475 0.166428 2.135113 -0.291856 1.771481 0.001395 25 H 5.086880 5.774639 16.499706 0.116619 1.019925 0.82852991E+01 0.83799917E+02 1.795477 1.775026 -1.497626 2.154030 0.991635 4.176654 12.713028 0.424657 1.426043 -0.675627 0.009713 -0.016902 -0.004245 0.019951 -0.000031 -0.005146 -0.008656 0.002760 0.005137 -0.010199 -0.000144 0.010343 1.801240 1.550480 -0.133206 -0.032093 2.229938 -0.073846 1.623302 0.000816 26 H 4.998611 6.989690 0.870416 0.142057 0.896633 0.67833764E+01 0.65287453E+02 1.660531 1.617845 -1.318002 2.258548 0.994332 3.808839 11.323299 0.439808 1.446968 -0.672916 0.007581 0.011862 0.024700 0.028430 0.003073 -0.003262 0.003262 -0.005705 -0.004467 -0.006967 0.001455 0.005512 1.682760 1.505743 0.108584 0.070224 1.400267 0.115943 2.142271 0.000193 27 H 6.981825 8.900404 15.662512 0.113998 0.942965 0.71856766E+01 0.69946391E+02 1.695864 1.648471 -1.312052 2.255148 0.992868 3.873839 11.465593 0.443693 1.418162 -0.678400 0.016515 0.020807 -0.021338 0.034074 0.005510 -0.000299 -0.002564 -0.003215 0.012695 -0.007998 0.001751 0.006248 1.729879 1.682185 0.241942 -0.144606 1.679115 -0.377458 1.828335 0.000063 28 H 6.163197 8.829579 0.383714 0.112256 0.958215 0.76448762E+01 0.74887226E+02 1.666783 1.664653 -0.995516 2.408268 0.996236 3.629088 10.456876 0.460003 1.359277 -0.691953 -0.013817 0.018274 0.026062 0.034700 -0.000211 -0.006661 0.008743 0.000362 -0.002762 -0.011172 0.000304 0.010868 1.661084 1.669020 -0.123785 -0.122597 1.536736 0.210545 1.777496 0.000254 29 H 1.369599 12.045057 15.441586 0.450706 0.379964 0.22240565E+01 0.16681810E+02 1.059421 1.027723 -1.523597 2.352281 0.998958 2.329378 6.730550 0.458534 1.780892 -0.620337 0.014660 0.008815 0.004268 0.017630 0.006526 0.005428 -0.003825 0.009189 -0.022191 -0.012186 -0.000027 0.012213 1.071540 1.196407 0.071279 0.191021 0.976981 0.073237 1.041233 0.000103 30 H 0.106777 11.445401 15.069499 0.487031 0.353643 0.20187292E+01 0.14674678E+02 0.997035 0.971078 -1.464309 2.432893 0.999861 1.967540 5.468115 0.481010 1.751708 -0.627353 -0.022775 -0.008654 -0.000889 0.024380 0.005672 0.000344 -0.005905 0.008681 -0.013014 -0.010242 0.000489 0.009752 1.007842 1.126424 0.194252 0.014047 1.021785 0.013161 0.875315 0.000042 31 H 4.248321 11.681486 13.863541 0.468884 0.321535 0.18019067E+01 0.12927111E+02 0.977119 0.948721 -1.495681 2.377973 0.999133 2.274858 6.601091 0.455786 1.873164 -0.607601 0.009222 -0.004495 -0.006832 0.012326 0.000032 0.001605 0.003038 -0.000318 0.028802 -0.005489 -0.004895 0.010384 0.992669 0.995753 -0.202407 -0.037623 1.122781 0.044885 0.859471 -0.000083 32 H 3.505149 12.715538 14.562864 0.455858 0.334442 0.19008254E+01 0.13736371E+02 0.979735 0.955420 -1.374047 2.420932 0.999793 2.275665 6.497113 0.470651 1.800850 -0.617355 -0.007666 0.009814 0.004822 0.013354 -0.010128 -0.004996 -0.002542 0.008201 -0.006879 -0.012264 -0.000344 0.012608 0.992976 0.892310 -0.070805 -0.085397 1.017248 0.183716 1.069371 0.000243 33 H 3.193359 0.626412 13.484810 0.134759 1.002540 0.77289132E+01 0.76289115E+02 1.744073 1.692460 -1.238747 2.293434 0.995645 3.745108 11.006436 0.446491 1.389792 -0.684773 0.003647 0.005144 0.027440 0.028155 -0.002169 -0.002021 -0.001961 0.024089 0.032360 -0.017792 0.006145 0.011646 1.767140 1.505660 0.005319 -0.073608 1.508437 0.248694 2.287322 0.000497 34 H 2.575473 1.008870 12.089486 0.163120 1.027031 0.80640919E+01 0.79518323E+02 1.724949 1.697607 -0.862068 2.502151 0.998998 3.273999 9.259260 0.463494 1.340140 -0.699098 -0.017605 0.022760 -0.015823 0.032837 -0.006207 -0.000246 -0.007284 0.015620 -0.020152 -0.013713 0.000117 0.013597 1.721268 1.741097 -0.245807 0.099811 1.763053 -0.278263 1.659654 -0.000100 35 H 6.100555 0.018887 13.019702 0.156339 0.951700 0.73960052E+01 0.71566390E+02 1.647553 1.630578 -0.845158 2.503896 0.998838 3.317117 9.376587 0.469545 1.348085 -0.696156 0.024581 0.016608 0.009078 0.031023 0.006043 0.008496 -0.007467 0.012223 -0.023096 -0.016964 0.002966 0.013998 1.646359 1.883794 0.279736 0.086547 1.621238 -0.002969 1.434045 0.000302 36 H 4.890410 14.989824 13.649259 0.159574 0.927919 0.70341109E+01 0.68213460E+02 1.697352 1.647123 -1.336358 2.270218 0.993410 3.668787 10.893645 0.436688 1.446352 -0.674018 -0.012722 -0.005383 0.025642 0.029126 -0.004438 -0.001241 -0.004029 0.012818 0.000446 -0.009679 0.001957 0.007722 1.724212 1.677014 0.061113 -0.399769 1.448213 -0.194833 2.047410 0.000242 37 H 4.316658 2.016166 11.074554 0.115407 1.105865 0.88926953E+01 0.91058565E+02 1.868220 1.820025 -1.417190 2.203424 0.991552 3.999528 12.036400 0.428219 1.396859 -0.682780 -0.021364 0.019826 -0.014248 0.032442 0.002515 0.000659 -0.001204 0.007711 -0.006782 -0.004342 -0.001403 0.005745 1.887187 1.863737 -0.343343 0.168685 1.984920 -0.271509 1.812903 -0.000319 38 H 5.400094 1.935897 12.210746 0.118190 1.077641 0.83017727E+01 0.82505981E+02 1.767927 1.708371 -0.872539 2.463611 0.997759 3.534849 10.055030 0.467484 1.318332 -0.701569 0.013511 0.019636 0.022146 0.032535 0.007772 -0.000265 0.001053 -0.007794 -0.017302 -0.006583 -0.005028 0.011611 1.789403 1.520294 0.149313 0.194815 1.797476 0.370038 2.050438 0.000341 39 H 6.802439 0.653168 10.840339 0.115447 0.953613 0.72585682E+01 0.70096407E+02 1.651609 1.613674 -0.966284 2.420664 0.996670 3.570052 10.170563 0.471465 1.345277 -0.694646 0.024040 -0.015887 0.016517 0.033213 -0.000750 0.007597 0.005629 0.001030 0.004627 -0.009494 -0.000194 0.009688 1.673205 1.834587 -0.318318 0.194980 1.534895 -0.209999 1.650134 -0.000073 40 H 6.439395 1.972097 10.072910 0.113305 1.162209 0.93526740E+01 0.95533396E+02 1.842210 1.801833 -0.945709 2.425964 0.997253 3.606086 10.318477 0.460640 1.301742 -0.705475 0.011414 0.025563 -0.011607 0.030306 0.009295 -0.002907 0.002586 0.004682 0.030686 -0.015275 0.004396 0.010878 1.856275 1.662192 0.235479 -0.166431 2.135136 -0.291861 1.771499 0.001395 41 H 5.086880 2.094861 8.416794 0.116617 1.019933 0.82853833E+01 0.83800963E+02 1.795484 1.775033 -1.497623 2.154030 0.991635 4.176673 12.713091 0.424657 1.426040 -0.675627 0.009713 0.016901 0.004245 0.019950 0.000031 0.005146 -0.008655 0.002760 0.005137 -0.010199 -0.000144 0.010343 1.801247 1.550486 0.133207 0.032093 2.229947 -0.073846 1.623308 0.000816 42 H 4.998611 0.879810 7.435084 0.142056 0.896635 0.67834022E+01 0.65287757E+02 1.660534 1.617847 -1.318000 2.258548 0.994332 3.808846 11.323321 0.439808 1.446967 -0.672917 0.007580 -0.011863 -0.024700 0.028430 -0.003073 0.003262 0.003262 -0.005704 -0.004467 -0.006967 0.001455 0.005512 1.682763 1.505746 -0.108584 -0.070225 1.400269 0.115944 2.142275 0.000193 43 H 6.981825 14.708095 9.253988 0.113997 0.942970 0.71857244E+01 0.69946966E+02 1.695869 1.648475 -1.312051 2.255147 0.992868 3.873850 11.465631 0.443693 1.418161 -0.678401 0.016515 -0.020807 0.021338 0.034073 -0.005510 0.000299 -0.002564 -0.003214 0.012694 -0.007998 0.001751 0.006247 1.729884 1.682190 -0.241943 0.144607 1.679121 -0.377460 1.828341 0.000063 44 H 6.163197 14.778921 7.921786 0.112255 0.958219 0.76449184E+01 0.74887724E+02 1.666786 1.664655 -0.995515 2.408268 0.996236 3.629096 10.456896 0.460004 1.359274 -0.691954 -0.013817 -0.018273 -0.026062 0.034699 0.000211 0.006660 0.008742 0.000363 -0.002761 -0.011172 0.000305 0.010867 1.661087 1.669023 0.123785 0.122597 1.536738 0.210545 1.777500 0.000254 45 H 5.748901 4.175557 1.169414 0.450705 0.379965 0.22240630E+01 0.16681863E+02 1.059421 1.027723 -1.523592 2.352283 0.998958 2.329378 6.730541 0.458535 1.780886 -0.620338 -0.014660 0.008815 -0.004268 0.017630 -0.006526 0.005428 0.003826 0.009188 -0.022190 -0.012186 -0.000027 0.012213 1.071540 1.196407 -0.071279 0.191022 0.976981 -0.073237 1.041234 0.000103 46 H 7.011722 3.575901 1.541501 0.487032 0.353641 0.20187103E+01 0.14674505E+02 0.997030 0.971074 -1.464311 2.432894 0.999861 1.967529 5.468076 0.481011 1.751708 -0.627353 0.022775 -0.008654 0.000889 0.024380 -0.005672 0.000344 0.005905 0.008681 -0.013014 -0.010242 0.000490 0.009752 1.007837 1.126418 -0.194251 0.014046 1.021781 -0.013160 0.875311 0.000042 47 H 2.870179 3.811986 2.747459 0.468885 0.321534 0.18019037E+01 0.12927080E+02 0.977117 0.948719 -1.495678 2.377974 0.999133 2.274852 6.601065 0.455787 1.873161 -0.607601 -0.009221 -0.004495 0.006832 0.012326 -0.000032 0.001605 -0.003038 -0.000319 0.028802 -0.005488 -0.004896 0.010384 0.992667 0.995751 0.202406 -0.037623 1.122779 -0.044885 0.859470 -0.000083 48 H 3.613351 4.846038 2.048136 0.455858 0.334443 0.19008338E+01 0.13736444E+02 0.979736 0.955421 -1.374050 2.420931 0.999793 2.275667 6.497117 0.470651 1.800847 -0.617355 0.007665 0.009814 -0.004823 0.013354 0.010127 -0.004996 0.002542 0.008201 -0.006879 -0.012264 -0.000345 0.012608 0.992978 0.892311 0.070805 -0.085397 1.017249 -0.183717 1.069373 0.000243 49 H 3.925141 8.495912 3.126190 0.134760 1.002540 0.77289195E+01 0.76289208E+02 1.744074 1.692462 -1.238754 2.293430 0.995645 3.745110 11.006451 0.446490 1.389793 -0.684772 -0.003646 0.005144 -0.027440 0.028155 0.002169 -0.002022 0.001961 0.024090 0.032360 -0.017792 0.006146 0.011646 1.767141 1.505662 -0.005319 -0.073608 1.508438 -0.248695 2.287323 0.000496 50 H 4.543027 8.878370 4.521514 0.163121 1.027020 0.80639782E+01 0.79516910E+02 1.724936 1.697595 -0.862056 2.502158 0.998998 3.273978 9.259179 0.463496 1.340140 -0.699098 0.017605 0.022760 0.015823 0.032838 0.006206 -0.000246 0.007284 0.015620 -0.020151 -0.013713 0.000117 0.013597 1.721255 1.741084 0.245804 0.099810 1.763039 0.278260 1.659642 -0.000100 51 H 1.017945 7.888387 3.591298 0.156341 0.951695 0.73959596E+01 0.71565860E+02 1.647550 1.630575 -0.845160 2.503897 0.998838 3.317107 9.376562 0.469544 1.348088 -0.696155 -0.024582 0.016607 -0.009079 0.031024 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0.82853014E+01 0.83799946E+02 1.795477 1.775026 -1.497627 2.154030 0.991635 4.176655 12.713031 0.424657 1.426043 -0.675627 -0.009714 0.016902 -0.004245 0.019951 -0.000031 0.005146 0.008656 0.002760 0.005137 -0.010199 -0.000144 0.010343 1.801240 1.550480 -0.133206 0.032093 2.229938 0.073846 1.623302 0.000816 58 H 2.119889 8.749310 9.175916 0.142056 0.896635 0.67833945E+01 0.65287668E+02 1.660533 1.617847 -1.318002 2.258547 0.994332 3.808844 11.323316 0.439808 1.446968 -0.672917 -0.007581 -0.011862 0.024700 0.028430 0.003073 0.003262 -0.003262 -0.005705 -0.004467 -0.006967 0.001455 0.005512 1.682762 1.505745 0.108584 -0.070224 1.400268 -0.115943 2.142274 0.000193 59 H 0.136675 6.838595 7.357012 0.113999 0.942966 0.71856800E+01 0.69946438E+02 1.695865 1.648471 -1.312053 2.255148 0.992868 3.873839 11.465597 0.443693 1.418163 -0.678400 -0.016515 -0.020807 -0.021338 0.034073 0.005510 0.000299 0.002564 -0.003214 0.012695 -0.007998 0.001751 0.006247 1.729880 1.682186 0.241942 0.144607 1.679117 0.377458 1.828336 0.000063 60 H 0.955303 6.909421 8.689214 0.112255 0.958218 0.76449069E+01 0.74887582E+02 1.666785 1.664654 -0.995513 2.408269 0.996236 3.629093 10.456885 0.460004 1.359274 -0.691954 0.013817 -0.018274 0.026062 0.034700 -0.000211 0.006661 -0.008743 0.000363 -0.002762 -0.011172 0.000305 0.010868 1.661086 1.669021 -0.123785 0.122597 1.536737 -0.210545 1.777498 0.000254 61 H 5.748901 3.693943 7.136086 0.450706 0.379963 0.22240445E+01 0.16681692E+02 1.059417 1.027719 -1.523589 2.352286 0.998958 2.329370 6.730515 0.458535 1.780889 -0.620338 -0.014660 -0.008815 0.004269 0.017630 0.006526 -0.005428 0.003826 0.009189 -0.022190 -0.012186 -0.000027 0.012213 1.071536 1.196402 0.071278 -0.191020 0.976978 -0.073236 1.041229 0.000103 62 H 7.011722 4.293599 6.763999 0.487032 0.353641 0.20187174E+01 0.14674575E+02 0.997033 0.971076 -1.464313 2.432893 0.999861 1.967537 5.468109 0.481009 1.751711 -0.627352 0.022775 0.008654 -0.000889 0.024380 0.005672 -0.000344 0.005905 0.008681 -0.013013 -0.010242 0.000489 0.009752 1.007839 1.126421 0.194251 -0.014047 1.021783 -0.013161 0.875314 0.000042 63 H 2.870179 4.057514 5.558041 0.468885 0.321533 0.18018994E+01 0.12927046E+02 0.977117 0.948719 -1.495680 2.377975 0.999133 2.274853 6.601074 0.455786 1.873165 -0.607601 -0.009222 0.004495 -0.006832 0.012326 0.000032 -0.001604 -0.003038 -0.000319 0.028802 -0.005488 -0.004896 0.010384 0.992667 0.995751 -0.202406 0.037623 1.122779 -0.044885 0.859470 -0.000083 64 H 3.613351 3.023462 6.257364 0.455859 0.334441 0.19008145E+01 0.13736274E+02 0.979733 0.955418 -1.374047 2.420934 0.999793 2.275660 6.497099 0.470651 1.800852 -0.617354 0.007665 -0.009814 0.004822 0.013354 -0.010128 0.004996 0.002542 0.008201 -0.006880 -0.012264 -0.000345 0.012608 0.992974 0.892308 -0.070805 0.085396 1.017245 -0.183715 1.069368 0.000243 65 H 3.925141 15.112588 5.179310 0.134756 1.002554 0.77290520E+01 0.76290797E+02 1.744085 1.692472 -1.238746 2.293430 0.995646 3.745139 11.006535 0.446491 1.389786 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1.697362 1.647131 -1.336366 2.270212 0.993410 3.668808 10.893724 0.436687 1.446351 -0.674018 0.012722 0.005383 0.025642 0.029126 -0.004438 0.001241 0.004029 0.012818 0.000446 -0.009679 0.001958 0.007721 1.724222 1.677025 0.061113 0.399773 1.448220 0.194834 2.047422 0.000242 69 H 2.801842 13.722834 2.769054 0.115407 1.105868 0.88927283E+01 0.91058995E+02 1.868223 1.820029 -1.417197 2.203420 0.991551 3.999537 12.036437 0.428219 1.396860 -0.682780 0.021364 -0.019826 -0.014248 0.032442 0.002515 -0.000659 0.001204 0.007711 -0.006782 -0.004342 -0.001402 0.005744 1.887190 1.863741 -0.343343 -0.168686 1.984923 0.271510 1.812907 -0.000319 70 H 1.718406 13.803103 3.905246 0.118189 1.077646 0.83018207E+01 0.82506560E+02 1.767931 1.708374 -0.872543 2.463607 0.997759 3.534859 10.055058 0.467484 1.318329 -0.701569 -0.013510 -0.019635 0.022146 0.032535 0.007772 0.000265 -0.001053 -0.007794 -0.017302 -0.006583 -0.005027 0.011611 1.789406 1.520297 0.149314 -0.194816 1.797478 -0.370039 2.050443 0.000341 71 H 0.316061 15.085831 2.534839 0.115447 0.953609 0.72585354E+01 0.70096005E+02 1.651605 1.613670 -0.966280 2.420666 0.996670 3.570043 10.170528 0.471466 1.345277 -0.694646 -0.024040 0.015886 0.016517 0.033213 -0.000750 -0.007597 -0.005629 0.001030 0.004627 -0.009494 -0.000194 0.009688 1.673201 1.834583 -0.318317 -0.194980 1.534891 0.209999 1.650130 -0.000073 72 H 0.679105 13.766903 1.767410 0.113306 1.162204 0.93526230E+01 0.95532754E+02 1.842206 1.801830 -0.945706 2.425967 0.997253 3.606075 10.318442 0.460640 1.301743 -0.705475 -0.011414 -0.025563 -0.011606 0.030306 0.009296 0.002907 -0.002587 0.004683 0.030685 -0.015275 0.004397 0.010878 1.856271 1.662188 0.235478 0.166430 2.135130 0.291860 1.771495 0.001395 73 H 2.031620 13.644139 0.111294 0.116616 1.019940 0.82854506E+01 0.83801811E+02 1.795491 1.775040 -1.497629 2.154026 0.991635 4.176690 12.713155 0.424656 1.426039 -0.675627 -0.009713 -0.016901 0.004245 0.019950 0.000031 -0.005146 0.008656 0.002760 0.005138 -0.010199 -0.000144 0.010343 1.801254 1.550491 0.133209 -0.032093 2.229958 0.073847 1.623314 0.000817 74 H 2.119889 14.859190 15.740584 0.142056 0.896638 0.67834227E+01 0.65288002E+02 1.660536 1.617849 -1.318001 2.258547 0.994332 3.808851 11.323339 0.439808 1.446967 -0.672917 -0.007580 0.011863 -0.024700 0.028430 -0.003073 -0.003262 -0.003262 -0.005705 -0.004466 -0.006967 0.001455 0.005512 1.682765 1.505747 -0.108584 0.070225 1.400270 -0.115945 2.142279 0.000194 75 H 0.136675 1.030904 0.948488 0.113999 0.942960 0.71856252E+01 0.69945754E+02 1.695857 1.648464 -1.312040 2.255155 0.992868 3.873821 11.465523 0.443694 1.418162 -0.678400 -0.016514 0.020807 0.021338 0.034073 -0.005510 -0.000299 0.002564 -0.003214 0.012694 -0.007998 0.001751 0.006247 1.729872 1.682178 -0.241940 -0.144606 1.679109 0.377456 1.828329 0.000064 76 H 0.955303 0.960079 16.227286 0.112256 0.958222 0.76449409E+01 0.74887995E+02 1.666788 1.664657 -0.995518 2.408266 0.996236 3.629100 10.456909 0.460004 1.359273 -0.691954 0.013817 0.018273 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0.997033 0.971077 -1.464313 2.432893 0.999861 1.967536 5.468103 0.481010 1.751709 -0.627353 -0.022775 -0.008654 0.000889 0.024380 0.005672 -0.000344 0.005905 0.008681 -0.013014 -0.010242 0.000489 0.009752 1.007840 1.126422 0.194251 -0.014047 1.021783 -0.013161 0.875314 0.000042 127 H 11.366821 11.681486 11.052959 0.468885 0.321534 0.18019033E+01 0.12927082E+02 0.977118 0.948720 -1.495684 2.377972 0.999133 2.274856 6.601087 0.455786 1.873166 -0.607600 0.009222 -0.004495 0.006832 0.012326 0.000032 -0.001605 -0.003038 -0.000319 0.028802 -0.005488 -0.004896 0.010384 0.992668 0.995752 -0.202406 0.037623 1.122780 -0.044885 0.859471 -0.000083 128 H 10.623649 12.715538 10.353636 0.455859 0.334441 0.19008206E+01 0.13736330E+02 0.979735 0.955419 -1.374052 2.420931 0.999793 2.275664 6.497114 0.470650 1.800852 -0.617354 -0.007665 0.009814 -0.004823 0.013354 -0.010128 0.004996 0.002542 0.008201 -0.006879 -0.012264 -0.000344 0.012608 0.992976 0.892310 -0.070805 0.085397 1.017247 -0.183716 1.069370 0.000243 129 H 10.311859 0.626412 11.431690 0.134759 1.002543 0.77289442E+01 0.76289496E+02 1.744076 1.692463 -1.238750 2.293431 0.995645 3.745114 11.006458 0.446490 1.389791 -0.684773 0.003647 0.005145 -0.027440 0.028155 -0.002169 0.002021 0.001961 0.024089 0.032360 -0.017792 0.006145 0.011646 1.767143 1.505663 0.005319 0.073609 1.508439 -0.248695 2.287327 0.000497 130 H 9.693973 1.008870 12.827014 0.163121 1.027015 0.80639272E+01 0.79516258E+02 1.724929 1.697588 -0.862050 2.502161 0.998998 3.273968 9.259133 0.463498 1.340137 -0.699098 -0.017605 0.022760 0.015823 0.032838 -0.006206 0.000246 0.007284 0.015620 -0.020151 -0.013713 0.000117 0.013596 1.721248 1.741077 -0.245803 -0.099810 1.763032 0.278258 1.659635 -0.000100 131 H 13.219055 0.018887 11.896798 0.156341 0.951695 0.73959604E+01 0.71565863E+02 1.647549 1.630575 -0.845159 2.503897 0.998838 3.317108 9.376562 0.469544 1.348087 -0.696155 0.024582 0.016608 -0.009078 0.031024 0.006043 -0.008496 0.007467 0.012223 -0.023097 -0.016964 0.002966 0.013998 1.646355 1.883790 0.279735 -0.086547 1.621235 0.002969 1.434042 0.000302 132 H 12.008909 14.989824 11.267241 0.159574 0.927922 0.70341404E+01 0.68213823E+02 1.697356 1.647126 -1.336365 2.270215 0.993410 3.668793 10.893671 0.436687 1.446352 -0.674018 -0.012722 -0.005383 -0.025642 0.029126 -0.004438 0.001241 0.004029 0.012818 0.000446 -0.009679 0.001957 0.007722 1.724217 1.677018 0.061113 0.399771 1.448216 0.194834 2.047415 0.000242 133 H 11.435158 2.016166 13.841946 0.115408 1.105861 0.88926557E+01 0.91058051E+02 1.868215 1.820021 -1.417187 2.203426 0.991552 3.999517 12.036357 0.428220 1.396859 -0.682781 -0.021364 0.019826 0.014248 0.032442 0.002516 -0.000660 0.001204 0.007712 -0.006783 -0.004342 -0.001403 0.005745 1.887182 1.863733 -0.343342 -0.168685 1.984916 0.271508 1.812898 -0.000319 134 H 12.518594 1.935897 12.705754 0.118191 1.077637 0.83017275E+01 0.82505422E+02 1.767923 1.708367 -0.872537 2.463612 0.997759 3.534840 10.054999 0.467484 1.318333 -0.701569 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1.795480 1.775029 -1.497627 2.154030 0.991635 4.176662 12.713056 0.424657 1.426042 -0.675627 0.009713 0.016901 -0.004245 0.019951 0.000031 -0.005146 0.008656 0.002760 0.005137 -0.010199 -0.000144 0.010343 1.801243 1.550482 0.133207 -0.032093 2.229943 0.073846 1.623305 0.000816 138 H 12.117111 0.879810 0.870416 0.142057 0.896634 0.67833913E+01 0.65287631E+02 1.660533 1.617846 -1.318003 2.258547 0.994332 3.808843 11.323313 0.439808 1.446968 -0.672917 0.007581 -0.011862 0.024700 0.028430 -0.003073 -0.003261 -0.003262 -0.005705 -0.004467 -0.006967 0.001455 0.005512 1.682762 1.505744 -0.108584 0.070224 1.400268 -0.115944 2.142274 0.000194 139 H 14.100325 14.708095 15.662512 0.113999 0.942967 0.71856911E+01 0.69946566E+02 1.695865 1.648472 -1.312051 2.255148 0.992868 3.873841 11.465601 0.443693 1.418162 -0.678400 0.016515 -0.020807 -0.021338 0.034073 -0.005510 -0.000299 0.002564 -0.003214 0.012694 -0.007998 0.001751 0.006247 1.729880 1.682186 -0.241942 -0.144607 1.679117 0.377458 1.828337 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-0.057982 -0.017621 0.075603 8.686828 10.017536 -1.271952 2.133556 8.069162 -0.200122 7.973787 -0.001198 143 C 5.343146 8.421939 12.102775 -0.294931 26.913459 0.45192490E+03 0.10802504E+05 7.917362 7.115368 -0.386280 1.872725 0.995003 30.533770 90.530768 0.609941 0.420107 -1.054549 -0.047176 -0.044658 0.039865 0.076218 0.020095 -0.044402 -0.046473 0.055327 0.002750 -0.063795 -0.015523 0.079318 8.387744 8.535045 2.050266 -0.104548 9.109851 -0.679805 7.518337 0.000497 144 C 5.861373 9.714111 12.684160 0.657976 19.876164 0.23954372E+03 0.49396426E+04 6.923825 5.618957 -0.119261 2.028722 0.999590 22.037409 62.906177 0.600949 0.494263 -1.001485 0.021516 0.041947 0.007115 0.047677 -0.055333 0.046882 -0.014856 0.020571 -0.028319 -0.061387 -0.022473 0.083860 7.670727 7.662435 2.928137 -2.174461 7.938400 -0.446078 7.411347 -0.000599 145 C 5.004306 6.413642 13.449927 -0.139355 25.736579 0.40660284E+03 0.95222839E+04 7.873911 6.868115 -0.419433 1.867766 0.996978 29.548085 88.419933 0.601173 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-4.169055 8.698143 4.350826 14.625875 -0.001213 151 C 2.391816 14.742721 12.506422 0.635142 20.322975 0.24086085E+03 0.49579017E+04 6.954312 5.571601 -0.018497 2.059533 0.999618 21.950703 61.958684 0.615672 0.483309 -1.010304 -0.022358 -0.019825 -0.016985 0.034372 -0.058563 0.063524 -0.024266 0.085366 -0.040876 -0.067871 -0.047058 0.114929 7.820085 7.952523 2.375831 -3.285856 7.327610 -0.160186 8.180121 -0.000455 152 C 3.095124 0.339962 12.562899 -0.283336 27.503187 0.44150638E+03 0.10497504E+05 8.030151 7.023605 -0.289587 1.899840 0.996465 30.488188 90.307124 0.614812 0.419000 -1.054702 0.065395 0.005677 -0.031492 0.072804 -0.014994 -0.024053 -0.012956 0.117216 -0.058775 -0.057982 -0.017619 0.075601 8.686805 10.017504 1.271943 -2.133543 8.069140 -0.200126 7.973773 -0.001198 153 C 5.343146 15.186561 12.813725 -0.294930 26.913393 0.45192318E+03 0.10802451E+05 7.917342 7.115349 -0.386269 1.872729 0.995003 30.533712 90.530493 0.609943 0.420106 -1.054550 -0.047177 0.044658 -0.039866 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0.037798 -0.041072 -0.005342 0.046414 8.214793 7.574726 -1.360213 -0.214012 9.405962 1.054078 7.663693 0.000003 301 O 9.721024 9.600790 11.483184 -0.594762 38.294004 0.66467933E+03 0.16898402E+05 9.117088 8.093947 -0.139696 1.988663 0.995708 29.138390 79.525924 0.651828 0.369607 -1.127413 0.005171 -0.059617 -0.026082 0.065278 0.050403 0.006044 -0.018205 0.036079 0.125155 -0.077235 0.030542 0.046693 9.866365 8.802857 -1.178051 -3.373747 9.231281 -1.205367 11.564958 0.031727 302 O 8.779958 9.223054 13.443282 -0.560556 36.270756 0.55399804E+03 0.13324240E+05 8.564451 7.201811 0.681593 2.295976 0.992571 26.690418 68.584691 0.725380 0.351080 -1.153425 -0.010582 -0.020793 0.003311 0.023565 0.023124 -0.003324 0.067248 0.105647 0.061605 -0.103732 0.041645 0.062087 9.643259 11.022995 -1.566158 -4.853167 6.701397 1.035977 11.205386 0.003987 303 O 12.601169 10.049351 11.072893 -0.524456 34.326566 0.59681618E+03 0.14721965E+05 8.376595 7.631093 0.085485 2.093383 0.993895 27.331241 72.698446 0.678605 0.365901 -1.133946 0.014722 -0.005295 -0.002638 0.015866 -0.029527 0.023020 0.017296 0.046102 0.105405 -0.061948 0.014241 0.047707 8.854950 8.287006 0.375884 2.737448 7.451484 0.441389 10.826362 0.030894 304 O 13.784263 10.359410 12.930002 -0.598909 40.367976 0.59196139E+03 0.14567155E+05 9.391544 7.568073 0.190539 2.116520 0.993614 27.957642 74.187626 0.685987 0.362834 -1.136745 -0.047200 -0.021115 0.002570 0.051771 -0.013701 0.003222 0.054218 0.031845 -0.031181 -0.066426 0.020449 0.045977 10.758492 13.447658 4.952578 3.656862 10.520743 3.246314 8.307075 0.001658 305 O 9.891868 7.449269 9.440031 -0.505879 33.713270 0.52325933E+03 0.12528121E+05 8.332013 7.152858 0.364368 2.174125 0.997482 27.342578 72.369247 0.697692 0.366668 -1.129900 0.000023 -0.000717 -0.022719 0.022730 -0.003896 -0.006230 0.034674 -0.115823 0.110247 -0.076666 0.003481 0.073185 9.186428 6.957571 -0.657025 -1.228701 9.039445 4.926181 11.562267 0.027307 306 O 9.716753 6.037480 7.715810 -0.559618 33.975984 0.48268918E+03 0.11259452E+05 8.224195 6.717076 1.005964 2.377811 0.998493 27.119350 69.499582 0.749087 0.350529 -1.149435 -0.012234 0.018269 0.015695 0.027014 0.032722 0.054410 0.008704 -0.133783 0.150354 -0.115509 0.036341 0.079168 9.312524 8.052891 2.804857 3.372559 8.896980 4.485650 10.987702 0.002744 307 O 7.833197 11.596495 14.888439 -0.863807 28.068239 0.51665671E+03 0.12335464E+05 7.228133 6.926408 0.036281 2.080045 0.990018 28.414465 75.193353 0.736728 0.348213 -1.144153 -0.041940 -0.073578 -0.047856 0.097278 -0.043881 0.023986 0.005072 0.059037 -0.078648 -0.051114 -0.018646 0.069760 7.370655 8.391219 -1.173822 1.072016 6.927593 -0.617091 6.793152 0.000232 308 O 10.803036 11.300602 13.845268 -0.892997 32.223480 0.63771330E+03 0.16060298E+05 8.056511 7.842007 -0.324193 1.944510 0.990828 29.664897 80.818659 0.672539 0.361626 -1.132561 0.030814 -0.039021 -0.048228 0.069268 0.031359 -0.011285 -0.026388 0.005912 0.037797 -0.041072 -0.005342 0.046414 8.214785 7.574716 1.360215 -0.214013 9.405955 -1.054082 7.663686 0.000003 309 O 9.721024 14.007710 13.433316 -0.594761 38.293645 0.66467139E+03 0.16898148E+05 9.117031 8.093898 -0.139710 1.988661 0.995708 29.138224 79.525334 0.651830 0.369607 -1.127413 0.005171 0.059617 0.026083 0.065278 -0.050403 -0.006044 -0.018205 0.036081 0.125159 -0.077236 0.030542 0.046694 9.866302 8.802809 1.178046 3.373723 9.231216 -1.205359 11.564880 0.031729 310 O 8.779958 14.385446 11.473218 -0.560558 36.270927 0.55400146E+03 0.13324345E+05 8.564486 7.201839 0.681578 2.295970 0.992571 26.690476 68.584936 0.725377 0.351081 -1.153425 -0.010584 0.020793 -0.003310 0.023566 -0.023125 0.003325 0.067250 0.105650 0.061608 -0.103734 0.041646 0.062088 9.643301 11.023048 1.566164 4.853191 6.701422 1.035979 11.205433 0.003988 311 O 12.601169 13.559148 13.843607 -0.524458 34.326415 0.59681308E+03 0.14721868E+05 8.376562 7.631066 0.085482 2.093384 0.993895 27.331188 72.698233 0.678607 0.365901 -1.133946 0.014722 0.005296 0.002639 0.015866 0.029527 -0.023021 0.017296 0.046101 0.105407 -0.061948 0.014240 0.047707 8.854914 8.286972 -0.375882 -2.737435 7.451459 0.441383 10.826311 0.030899 312 O 13.784263 13.249090 11.986498 -0.598917 40.368310 0.59196756E+03 0.14567349E+05 9.391608 7.568123 0.190513 2.116510 0.993614 27.957751 74.188101 0.685984 0.362835 -1.136744 -0.047201 0.021114 -0.002570 0.051772 0.013701 -0.003222 0.054220 0.031845 -0.031182 -0.066428 0.020449 0.045979 10.758568 13.447763 -4.952618 -3.656889 10.520814 3.246337 8.307127 0.001661 313 O 9.891868 0.420231 15.476469 -0.505914 33.713009 0.52325502E+03 0.12527997E+05 8.331999 7.152855 0.364301 2.174111 0.997481 27.342380 72.368760 0.697688 0.366671 -1.129898 0.000012 0.000716 0.022715 0.022727 0.003903 0.006232 0.034669 -0.115818 0.110240 -0.076663 0.003484 0.073179 9.186406 6.957568 0.657017 1.228690 9.039416 4.926159 11.562234 0.027322 314 O 9.716753 1.832020 0.589690 -0.559619 33.975330 0.48267846E+03 0.11259133E+05 8.224076 6.716990 1.005996 2.377825 0.998493 27.119147 69.498723 0.749094 0.350528 -1.149437 -0.012237 -0.018264 -0.015696 0.027012 -0.032722 -0.054410 0.008704 -0.133781 0.150345 -0.115507 0.036341 0.079166 9.312382 8.052773 -2.804806 -3.372499 8.896841 4.485563 10.987531 0.002747 315 O 7.833197 12.012005 10.028061 -0.863810 28.068320 0.51665914E+03 0.12335540E+05 7.228159 6.926435 0.036256 2.080037 0.990018 28.414493 75.193540 0.736725 0.348214 -1.144152 -0.041939 0.073576 0.047856 0.097275 0.043880 -0.023984 0.005071 0.059034 -0.078644 -0.051111 -0.018646 0.069757 7.370679 8.391240 1.173822 -1.072018 6.927618 -0.617094 6.793179 0.000232 316 O 10.803036 12.307898 11.071231 -0.893000 32.223527 0.63771467E+03 0.16060342E+05 8.056522 7.842018 -0.324202 1.944507 0.990828 29.664919 80.818766 0.672539 0.361627 -1.132560 0.030815 0.039020 0.048228 0.069268 -0.031358 0.011285 -0.026388 0.005913 0.037798 -0.041071 -0.005342 0.046414 8.214797 7.574726 -1.360211 0.214013 9.405968 -1.054085 7.663698 0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 12.002074 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= 23424 The rms potential error without charges in kcal/mol is= 11.01689 The rms potential error with partial charges in kcal/mol is= 2.46466 The RRMSE value at monopole order= 0.22372 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.47813 The RRMSE value at monopole order with cloud penetration is= 0.22494 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.95853 The RRMSE value at dipole order= 0.08701 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.95952 The RRMSE value at dipole order with cloud penetration= 0.08710 ****************************************************** 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.