200 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.285600 0.000000 0.000000 }, { -5.592233 9.802637 0.000000 }, { -1.912980 -3.293701 26.789579 }] Ni 4.556744 3.129312 15.412581 0.696668 Ni 5.534179 2.340584 10.500443 0.801353 Ni 1.416646 7.155458 2.017791 0.696684 Ni -1.665759 4.319925 23.895233 0.801366 H 4.789326 2.047556 19.966273 0.120956 H 4.407943 2.405210 22.120155 0.092795 H 3.116232 4.184004 22.848832 0.132002 H 9.103881 -1.844382 21.268247 0.144618 H -1.556786 -0.403089 22.964027 0.087282 H -2.283574 -0.717865 25.085762 0.092651 H 7.669155 -2.604700 25.578690 0.106332 H -1.385188 -0.756638 13.593032 0.106158 H 3.655444 7.758922 11.910647 0.103642 H 1.708374 8.156737 10.747979 0.131214 H -0.811044 7.957727 12.103532 0.133185 H -1.936679 6.190641 11.096244 0.099690 H -2.375506 6.270624 8.827166 0.119822 H -1.832413 8.122853 7.635030 0.129088 H 4.106998 6.099725 15.862110 0.108724 H -0.542551 -1.719164 15.840678 0.136178 H -2.763947 6.235277 14.911080 0.127890 H -3.893177 4.213283 14.948585 0.108928 H 5.012019 0.173082 15.495092 0.113966 H 3.888355 -1.874304 15.436155 0.139673 H 0.433409 0.178839 15.288813 0.139790 H 1.674405 2.062937 15.256665 0.100207 H 7.951746 1.449413 8.773587 0.102423 H -1.063603 1.506998 8.695897 0.136613 H -1.177690 3.743346 12.001731 0.133940 H -3.422477 3.682970 11.926721 0.099977 H 3.295010 2.980075 8.626244 0.117737 H 1.021808 3.243852 8.537839 0.136055 H 0.796064 2.046839 12.333922 0.130375 H 3.104424 1.843595 12.336601 0.089915 H 0.361787 6.821448 6.571484 0.120960 H 0.861427 6.667404 8.725366 0.092792 H 3.046550 6.426854 9.454042 0.131999 H -5.156683 8.640526 7.873457 0.144621 H 1.377786 0.094892 9.569238 0.087282 H 1.464510 -0.692371 11.690972 0.092648 H -5.106160 7.017576 12.183901 0.106329 H 0.985664 0.068752 0.198243 0.106159 H 3.971542 5.372952 25.305436 0.103641 H 5.281894 3.878859 24.142769 0.131211 H 6.357455 1.591887 25.498321 0.133187 H 5.380344 -0.261462 24.491033 0.099691 H 5.667264 -0.602992 22.221956 0.119820 H 7.006991 0.786552 21.029820 0.129085 H 4.219596 8.236707 2.467320 0.108722 H -0.267926 0.323713 2.445889 0.136173 H 7.742021 2.335795 1.516290 0.127886 H 6.545279 0.353012 1.553796 0.108924 H -1.376724 6.086041 2.100303 0.113962 H -2.598280 4.095509 2.041366 0.139669 H 0.897066 2.111926 1.894023 0.139785 H 1.918651 4.123459 1.861876 0.100204 H -3.637778 5.978224 22.168377 0.102420 H 0.879519 -1.823946 22.090687 0.136609 H 2.878537 -0.814888 25.396521 0.133942 H 3.938429 -2.794620 25.321510 0.099979 H -0.000747 2.691870 22.021034 0.117734 H 1.354785 0.848081 21.932628 0.136051 H 0.426923 0.058856 25.728712 0.130376 H -0.893451 1.963179 25.731391 0.089918 C 4.031802 3.401458 17.796317 0.555594 C 2.321187 5.702591 18.669658 0.550304 C 3.726692 3.626173 19.229560 -0.025525 C 4.266444 2.771720 20.223453 -0.113478 C 4.039814 2.987769 21.495958 -0.058533 C 3.272919 4.049614 21.940665 -0.220900 C 2.750440 4.902718 20.989635 0.256536 C 2.941485 4.707011 19.631403 -0.114247 C 2.365094 6.784722 22.433593 0.243299 C 8.795753 -1.974624 22.136229 -0.199998 C -2.113043 -1.123772 23.156912 -0.073295 C -2.530584 -1.310265 24.410664 -0.119355 C 7.925027 -2.432299 24.702671 -0.112604 C 1.914547 6.545286 23.695383 -0.115679 C 1.026158 5.377109 24.059721 0.601327 C 7.105682 0.766049 12.912577 -0.194835 C 8.306118 0.516725 13.593032 0.007620 C 9.096386 -0.570944 13.159041 -0.135871 C 8.710858 -1.324116 12.157111 -0.027409 C 7.559211 -1.099603 11.455224 -0.209578 C 6.792711 -0.002100 11.857068 0.242165 C 6.181123 1.929512 13.359963 0.599333 C -2.485727 1.339651 14.769095 0.549869 C 4.940232 -0.731651 10.423825 0.247959 C -1.011860 7.981160 11.195365 -0.222459 C -1.676779 6.929596 10.595278 -0.054233 C -1.951668 6.984829 9.245084 -0.093856 C -1.604587 8.083744 8.535160 -0.063934 C 4.666211 -0.651606 9.095062 -0.141254 C 5.019207 0.480811 8.208327 0.540932 C 5.016616 6.115268 15.671904 0.104824 C -5.648678 7.311535 15.653151 -0.157100 C -4.291288 7.410173 15.361145 0.102507 C -3.674078 6.230508 15.109323 -0.176119 C -4.356083 4.997964 15.136112 0.119199 C 4.084339 0.165303 15.430798 0.111973 C 3.403233 -1.081239 15.404008 -0.183352 C 2.034139 -1.118419 15.331676 0.108022 C 1.360833 0.131770 15.304886 -0.168221 C 2.123303 1.250251 15.304886 0.091352 C 8.399017 1.920269 9.440648 0.121966 C -1.517240 1.953990 9.373674 -0.180046 C -0.834728 2.662767 10.330062 0.114099 C -1.599891 3.280677 11.315918 -0.178312 C -2.937742 3.215682 11.286450 0.088916 C 2.787139 2.766299 9.376353 0.108893 C 1.418120 2.927446 9.317416 -0.178220 C 0.634581 2.619886 10.407751 0.118952 C 1.281196 2.225349 11.559703 -0.180227 C 2.674864 2.094982 11.551666 0.102846 C 1.913150 6.834349 4.401528 0.555595 C 4.759550 6.488770 5.274868 0.550307 C 2.259525 6.680682 5.834770 -0.025519 C 1.249892 6.726111 6.828664 -0.113480 C 1.549851 6.636318 8.101169 -0.058536 C 2.852178 6.496360 8.545876 -0.220908 C 3.852080 6.465266 7.594846 0.256535 C 3.587423 6.534230 6.236614 -0.114240 C 5.677729 7.063124 9.038804 0.243301 C -5.117128 8.308350 8.741440 -0.199996 C 1.027439 -0.745382 9.762123 -0.073296 C 1.072351 -1.200468 11.015875 -0.119358 C -5.083202 7.325253 11.307881 -0.112606 C 5.693010 6.553136 10.300593 -0.115678 C 5.118550 5.202630 10.664931 0.601327 C -3.812105 4.904715 26.307367 -0.194832 C -2.710527 9.117566 0.198243 0.007618 C -5.959846 5.971328 26.553831 -0.135871 C -6.423011 5.263249 25.551900 -0.027411 C -5.657337 4.374182 24.850013 -0.209578 C -4.324234 4.252237 25.251857 0.242165 C -0.430407 7.971865 -0.034826 0.599333 C 3.351833 0.151579 1.374305 0.549876 C -4.039980 2.281672 23.818615 0.247963 C 6.477317 1.429070 24.590155 -0.222455 C 5.893412 0.330453 23.990068 -0.054233 C 6.077600 0.119054 22.639873 -0.093857 C 6.860129 0.965061 21.929949 -0.063937 C -3.834671 2.083322 22.489852 -0.141257 C -3.025973 2.951068 21.603117 0.540939 C 3.782363 9.034501 2.277114 0.104819 C 10.106296 0.363433 2.258362 -0.157106 C 9.519360 1.591335 1.966355 0.102504 C 8.188867 1.542895 1.714533 -0.176125 C 7.456229 0.339758 1.741323 0.119193 C -0.923797 5.276405 2.036008 0.111968 C -1.669039 4.067113 2.009218 -0.183358 C -1.022920 2.859499 1.936887 0.108019 C 0.396626 2.894161 1.910097 -0.168229 C 0.990317 4.110668 1.910097 0.091347 C -3.450426 6.600040 22.835437 0.121965 C 1.492561 -1.996481 22.768463 -0.180048 C 1.770005 -1.052440 23.724851 0.114100 C 2.685874 -1.410872 24.710708 -0.178313 C 3.292349 -2.605131 24.681239 0.088918 C 0.065228 2.144804 22.771142 0.108891 C 0.883575 1.035530 22.712205 -0.178221 C 1.004688 0.202548 23.802541 0.118951 C 0.341584 0.568696 24.954493 -0.180226 C -0.462242 1.714632 24.946456 0.102850 N 5.631584 4.939517 15.428119 -0.194584 N 3.436246 1.303452 15.366503 -0.205025 N 7.671283 2.493809 10.356851 -0.183098 N 3.410554 2.316271 10.469367 -0.191224 N 2.456380 8.986053 2.033329 -0.194596 N 0.385938 5.277449 1.971713 -0.205035 N -2.591644 6.252132 23.751641 -0.183101 N -0.634580 2.463303 23.864157 -0.191228 O 5.068009 2.745011 17.458769 -0.443548 O 3.282569 3.840828 16.909582 -0.479856 O 3.064733 6.605838 18.235666 -0.439691 O 1.089536 5.560069 18.393725 -0.390309 O 1.940620 5.983925 21.348616 -0.226847 O -0.007345 5.276511 23.347118 -0.535216 O 1.327226 4.702405 25.018788 -0.556930 O -2.425832 0.782116 15.867468 -0.437464 O -2.146798 2.513913 14.530668 -0.516573 O 6.064686 2.098227 14.586926 -0.474606 O 5.586921 2.561971 12.497339 -0.530507 O 5.636482 0.311678 11.090886 -0.271625 O 5.527050 1.584486 8.647676 -0.500758 O 4.793750 0.321915 6.965291 -0.431759 O 0.829502 7.409113 4.063979 -0.443550 O 2.666045 6.401285 3.514793 -0.479868 O 5.175666 7.582188 4.840877 -0.439677 O 5.246063 5.348339 4.998935 -0.390357 O 5.192495 6.297617 7.953826 -0.226847 O 5.543291 4.255084 9.952329 -0.535206 O 4.383318 5.129808 11.623998 -0.556941 O 2.837881 -0.072666 2.472678 -0.437443 O 4.203847 1.027841 1.135878 -0.516555 O -0.226166 7.954330 1.192136 -0.474617 O -1.499597 4.475438 25.892128 -0.530511 O -3.478753 3.403423 24.485675 -0.271629 O -2.318971 3.939071 22.042466 -0.500774 O -3.052272 2.676501 20.360080 -0.431767 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 Ni 4.556744 3.129312 15.412581 0.696668 122.326574 0.22458635E+04 0.73551096E+05 18.434408 14.108099 0.900041 2.139841 0.995879 47.232424 123.790444 0.562750 0.332342 -1.218546 -0.007106 0.005214 -0.045057 0.045911 -0.128514 0.063154 -0.052091 0.108811 0.340193 -0.196510 0.015430 0.181080 24.085441 17.088596 5.560260 -6.672119 25.420707 6.307738 29.747021 1.733745 2 Ni 5.534179 2.340584 10.500443 0.801353 90.220173 0.16460669E+04 0.50200720E+05 16.232677 13.093355 0.855551 2.161440 0.991458 45.180695 116.692694 0.514231 0.390558 -1.162857 0.006254 0.036962 -0.005172 0.037842 -0.003127 -0.013037 0.006770 -0.135161 0.332822 -0.123831 0.011685 0.112145 20.110029 23.541915 -0.752873 1.991377 23.324320 0.009811 13.463852 1.567689 3 Ni 1.416646 7.155458 2.017791 0.696684 122.324262 0.22458133E+04 0.73548921E+05 18.434044 14.107828 0.900053 2.139851 0.995879 47.232341 123.789115 0.562763 0.332336 -1.218553 0.008054 -0.003591 -0.045070 0.045925 -0.112242 -0.076565 0.029058 0.165887 0.340302 -0.196535 0.015410 0.181125 24.084966 18.588156 6.415827 8.784846 23.920382 -2.669719 29.746360 1.734007 4 Ni -1.665759 4.319925 23.895233 0.801366 90.219807 0.16460554E+04 0.50200265E+05 16.232623 13.093300 0.855604 2.161458 0.991458 45.180405 116.691684 0.514232 0.390558 -1.162858 0.029002 0.023746 -0.005168 0.037838 0.056571 0.012354 -0.007966 0.074139 0.332769 -0.123804 0.011674 0.112130 20.109980 24.025750 -0.476816 -0.978220 22.840353 1.734580 13.463837 1.568112 5 H 4.789326 2.047556 19.966273 0.120956 1.129718 0.84166987E+01 0.83082507E+02 1.743269 1.660955 -1.035057 2.394619 0.997227 3.413982 9.360495 0.504816 1.229150 -0.721298 0.025010 -0.029555 -0.009715 0.039917 -0.013971 -0.001891 0.002931 -0.017376 -0.004452 -0.015714 -0.002108 0.017821 1.752705 1.673616 -0.432898 -0.075888 1.888188 0.142321 1.696312 0.000463 6 H 4.407943 2.405210 22.120155 0.092795 1.092278 0.77684494E+01 0.76112983E+02 1.774096 1.642114 -1.174472 2.306607 0.995099 3.751453 10.676902 0.480262 1.301678 -0.702153 0.014853 -0.019541 0.023462 0.033955 -0.008954 -0.001855 0.000040 -0.005924 0.040117 -0.016192 0.002630 0.013562 1.845470 1.705640 -0.368252 0.376417 1.855615 -0.464272 1.975154 0.000197 7 H 3.116232 4.184004 22.848832 0.132002 0.965592 0.70353893E+01 0.67916820E+02 1.706248 1.621845 -1.230671 2.307945 0.994849 3.647334 10.644753 0.452538 1.402045 -0.682403 -0.004749 -0.001026 0.035689 0.036018 -0.008921 0.003523 -0.004052 -0.004197 0.036206 -0.015201 0.000619 0.014583 1.744884 1.511308 -0.089589 -0.159234 1.492513 0.199374 2.230832 -0.000382 8 H 9.103881 -1.844382 21.268247 0.144618 0.994611 0.73782300E+01 0.70540686E+02 1.619974 1.572847 -0.855547 2.495433 0.999549 3.156665 8.544532 0.509526 1.257338 -0.716532 0.010353 0.010095 -0.035098 0.037960 0.009997 -0.005983 -0.002641 -0.005635 0.020657 -0.014341 0.001518 0.012823 1.607148 1.394773 0.053261 -0.205984 1.421205 -0.033239 2.005466 -0.000016 9 H -1.556786 -0.403089 22.964027 0.087282 1.109445 0.80983743E+01 0.80465361E+02 1.815775 1.695599 -1.179429 2.298377 0.994859 3.878265 11.247543 0.463036 1.331312 -0.695691 0.016192 0.027685 -0.009897 0.033564 0.010165 -0.005712 0.001261 -0.014217 0.031296 -0.018717 0.006726 0.011991 1.882719 1.987465 0.597992 -0.060914 2.252409 -0.089370 1.408281 0.000027 10 H -2.283574 -0.717865 25.085762 0.092651 1.029932 0.77342328E+01 0.75970169E+02 1.728045 1.660014 -1.117258 2.330557 0.996241 3.795863 10.946377 0.466705 1.336096 -0.695052 0.006542 0.022602 0.023995 0.033607 0.009601 -0.003048 0.004374 -0.014150 0.031899 -0.018019 0.005552 0.012466 1.750302 1.524571 0.223159 0.174101 1.905987 0.406078 1.820350 0.000071 11 H 7.669155 -2.604700 25.578690 0.106332 0.961391 0.71039563E+01 0.68474415E+02 1.668769 1.605512 -1.053984 2.371594 0.996877 3.693264 10.632624 0.467003 1.360687 -0.690249 -0.007724 -0.010394 0.034066 0.036444 0.009633 -0.000237 -0.001108 -0.000494 0.025291 -0.013867 0.005143 0.008725 1.679529 1.487683 0.060074 -0.207743 1.454668 -0.115904 2.096237 0.000012 12 H -1.385188 -0.756638 13.593032 0.106158 0.998874 0.70150435E+01 0.67464355E+02 1.720943 1.599553 -1.044364 2.376446 0.996518 3.701419 10.674777 0.465655 1.367723 -0.688751 0.027975 -0.010136 0.014058 0.032908 -0.005203 0.007475 0.008820 0.006795 -0.016798 -0.015999 0.006042 0.009957 1.792458 2.240582 -0.273463 0.475220 1.467006 -0.079496 1.669786 -0.000082 13 H 3.655444 7.758922 11.910647 0.103642 1.061340 0.73406198E+01 0.71225199E+02 1.768468 1.616741 -1.248645 2.279216 0.994845 3.770113 10.833846 0.472744 1.335301 -0.694601 0.018599 -0.027188 -0.006311 0.033540 -0.005695 0.008995 0.008327 0.005510 0.006777 -0.015545 0.004185 0.011359 1.862927 1.962001 -0.644378 -0.186495 2.128439 0.330715 1.498340 -0.000178 14 H 1.708374 8.156737 10.747979 0.131214 0.937929 0.67662921E+01 0.64522946E+02 1.654737 1.576163 -1.160378 2.337285 0.996192 3.590420 10.329454 0.466509 1.376837 -0.687230 -0.003531 -0.025566 -0.025336 0.036167 -0.006538 0.007326 0.009509 -0.017299 -0.003813 -0.017150 0.002072 0.015078 1.681768 1.551921 0.077284 0.194194 1.667648 0.478800 1.825734 0.000206 15 H -0.811044 7.957727 12.103532 0.133185 1.001094 0.75506947E+01 0.72703764E+02 1.624704 1.588322 -0.947445 2.440850 0.998660 3.292179 8.981706 0.507709 1.252915 -0.716217 0.006003 -0.006058 0.034575 0.035612 0.006552 0.006884 -0.006278 -0.019920 0.026961 -0.018992 0.005136 0.013855 1.608692 1.461498 0.083161 0.117524 1.384337 0.015304 1.980240 0.000037 16 H -1.936679 6.190641 11.096244 0.099690 1.012474 0.70643390E+01 0.67153637E+02 1.653559 1.543179 -0.889665 2.448826 0.998587 3.446990 9.461098 0.509702 1.264131 -0.711902 -0.013912 -0.027496 0.021414 0.037525 0.011937 0.005340 -0.006443 -0.011872 0.036909 -0.021366 0.006335 0.015031 1.713502 1.457654 0.287221 -0.157248 2.191454 -0.399915 1.491398 0.000060 17 H -2.375506 6.270624 8.827166 0.119822 1.026724 0.72930695E+01 0.68914804E+02 1.597741 1.517441 -0.705176 2.549191 0.999900 3.107835 8.126084 0.547469 1.183981 -0.733817 -0.020833 -0.028872 -0.019720 0.040700 0.013496 0.006940 0.002189 -0.018241 0.030139 -0.022141 0.005943 0.016198 1.630924 1.597159 0.350267 0.136867 1.900838 0.234106 1.394775 0.000003 18 H -1.832413 8.122853 7.635030 0.129088 1.016764 0.75075861E+01 0.71920187E+02 1.626867 1.571962 -0.810996 2.507195 0.999718 3.188532 8.573084 0.518013 1.234283 -0.721555 -0.014456 -0.001658 -0.041336 0.043823 0.004124 0.012474 0.008618 -0.004631 0.034808 -0.014157 -0.007165 0.021322 1.627097 1.472814 0.032420 0.129888 1.386474 -0.009646 2.022002 -0.000802 19 H 4.106998 6.099725 15.862110 0.108724 1.246013 0.91617958E+01 0.92804241E+02 1.903641 1.763446 -1.104975 2.360147 0.997007 3.530433 9.954968 0.475055 1.272844 -0.711725 -0.048997 0.005617 0.011535 0.050649 -0.002429 0.001710 0.001266 0.017650 -0.055460 -0.018667 0.000207 0.018460 1.960959 2.526416 0.146074 -0.398085 1.652549 -0.116830 1.703911 0.000075 20 H -0.542551 -1.719164 15.840678 0.136178 1.054980 0.76145376E+01 0.74121740E+02 1.741215 1.637184 -1.044492 2.403046 0.997418 3.423167 9.663638 0.476674 1.320027 -0.700747 -0.021216 0.027500 0.013996 0.037447 0.000109 -0.005211 0.005597 0.000729 -0.027586 -0.012620 0.004700 0.007920 1.777138 1.691437 -0.300925 -0.078116 2.181045 0.032670 1.458931 0.000235 21 H -2.763947 6.235277 14.911080 0.127890 1.008938 0.72288038E+01 0.68278135E+02 1.585356 1.514849 -0.822302 2.497094 0.999620 3.136537 8.247239 0.544738 1.190429 -0.731516 0.034962 -0.002350 -0.004185 0.035290 -0.003168 -0.006082 0.002328 0.009022 -0.039470 -0.014741 0.001074 0.013667 1.599019 1.974106 0.092230 -0.149579 1.503790 0.020893 1.319160 0.000258 22 H -3.893177 4.213283 14.948585 0.108928 1.068264 0.72599667E+01 0.70088213E+02 1.768174 1.601770 -1.124247 2.342704 0.996980 3.627254 10.319858 0.478739 1.325247 -0.697505 0.025083 -0.038896 -0.003975 0.046453 0.000232 -0.005624 -0.000964 -0.002418 -0.015715 -0.008489 0.003470 0.005019 1.867677 1.636521 -0.436081 -0.144865 2.513639 0.296059 1.452871 0.000114 23 H 5.012019 0.173082 15.495092 0.113966 1.135567 0.80835997E+01 0.79281465E+02 1.786489 1.654095 -0.866347 2.478996 0.999278 3.357221 9.285148 0.492030 1.269250 -0.712928 0.051091 -0.003032 0.010059 0.052160 -0.008903 0.006572 0.002263 0.012253 -0.043374 -0.017012 -0.001732 0.018745 1.848427 2.568302 0.171796 -0.009094 1.521330 -0.021378 1.455649 0.000169 24 H 3.888355 -1.874304 15.436155 0.139673 0.977569 0.69627550E+01 0.65054861E+02 1.545275 1.482062 -0.826610 2.505844 0.999718 3.045915 7.927021 0.554146 1.182995 -0.733752 0.021254 -0.031227 0.005863 0.038226 -0.005515 0.001235 -0.001049 0.002732 -0.046687 -0.015652 0.002100 0.013553 1.552145 1.517845 -0.188768 0.039919 1.875079 -0.018504 1.263510 0.000211 25 H 0.433409 0.178839 15.288813 0.139790 0.975876 0.67955966E+01 0.64594486E+02 1.674235 1.560915 -1.110097 2.371467 0.996640 3.460137 9.800231 0.479265 1.344504 -0.694299 -0.036380 0.005174 0.004526 0.037024 -0.001340 0.002871 -0.001074 0.000099 -0.034915 -0.012138 0.004556 0.007582 1.724365 2.347919 0.064499 0.091050 1.481335 -0.018188 1.343840 0.000037 26 H 1.674405 2.062937 15.256665 0.100207 1.164838 0.86029009E+01 0.85370662E+02 1.793619 1.690332 -0.799891 2.502225 0.999511 3.364469 9.243601 0.495578 1.245462 -0.719057 -0.027897 0.041916 0.003078 0.050445 -0.007518 -0.001214 -0.002763 -0.004934 -0.049300 -0.016898 0.000697 0.016201 1.817343 1.693128 -0.300633 0.070335 2.265246 0.012140 1.493655 0.000369 27 H 7.951746 1.449413 8.773587 0.102423 1.088847 0.78808508E+01 0.76265050E+02 1.687427 1.595525 -0.795359 2.500979 0.999690 3.279442 8.804764 0.522503 1.211338 -0.726395 -0.019815 -0.021156 -0.039719 0.049171 0.001639 -0.000233 0.015304 -0.002254 0.028685 -0.013993 -0.005650 0.019643 1.710700 1.825666 0.292304 0.340247 1.576623 0.344135 1.729810 0.000389 28 H -1.063603 1.506998 8.695897 0.136613 1.015168 0.73838400E+01 0.70089516E+02 1.587864 1.529578 -0.879639 2.477572 0.999354 3.137685 8.261532 0.543054 1.188207 -0.732108 0.015932 -0.018889 -0.028403 0.037648 -0.000897 -0.002509 0.014974 0.016557 0.019010 -0.019979 0.004457 0.015522 1.588587 1.645775 -0.206088 -0.275169 1.510718 0.276011 1.609269 0.000163 29 H -1.177690 3.743346 12.001731 0.133940 1.062535 0.80328077E+01 0.78382377E+02 1.682247 1.632168 -0.926352 2.454495 0.998727 3.278624 8.941084 0.504733 1.243637 -0.719102 0.015622 0.016740 0.031800 0.039186 0.002358 0.003847 0.017585 0.010043 0.002315 -0.020190 0.003059 0.017132 1.678937 1.704369 0.135353 0.187110 1.665655 0.232638 1.666787 0.000346 30 H -3.422477 3.682970 11.926721 0.099977 1.002036 0.71678541E+01 0.69110729E+02 1.712987 1.609169 -1.013119 2.402497 0.996941 3.596206 10.289211 0.468926 1.354707 -0.692353 -0.022285 0.027410 0.034618 0.049460 -0.004457 -0.003287 0.015799 0.006612 0.005014 -0.017391 0.000544 0.016847 1.776393 1.891962 -0.273609 -0.417826 1.703220 0.262603 1.733998 0.000230 31 H 3.295010 2.980075 8.626244 0.117737 1.112361 0.82398098E+01 0.81506913E+02 1.790091 1.693342 -0.898969 2.469217 0.998887 3.395208 9.546899 0.474488 1.304979 -0.705342 0.026315 0.014640 -0.044963 0.054116 0.002641 -0.004756 -0.010759 0.014178 0.049190 -0.018671 -0.002318 0.020989 1.825874 1.924497 0.131198 -0.441545 1.609604 -0.244098 1.943521 0.000205 32 H 1.021808 3.243852 8.537839 0.136055 1.026103 0.75275023E+01 0.71820837E+02 1.605706 1.549479 -0.852731 2.489383 0.999500 3.135064 8.284348 0.536728 1.196057 -0.730674 -0.013314 0.013529 -0.032692 0.037803 -0.002847 -0.000278 -0.007300 0.017853 0.033583 -0.016847 0.003703 0.013144 1.606147 1.555952 -0.088216 0.217915 1.497669 -0.309331 1.764821 0.000237 33 H 0.796064 2.046839 12.333922 0.130375 0.984812 0.73021267E+01 0.70471123E+02 1.669115 1.609142 -1.021422 2.407057 0.997712 3.460887 9.787464 0.477281 1.329752 -0.698162 -0.021274 -0.004391 0.029024 0.036253 0.001191 -0.004618 -0.003088 0.017412 0.020175 -0.012575 0.001450 0.011125 1.675340 1.766198 0.049207 -0.311657 1.396035 -0.164544 1.863787 0.000175 34 H 3.104424 1.843595 12.336601 0.089915 1.059650 0.77113331E+01 0.75990794E+02 1.791575 1.678851 -1.207305 2.298774 0.994439 3.839182 11.234263 0.453470 1.370648 -0.687888 0.022047 -0.009104 0.037453 0.044403 -0.006897 0.002122 -0.008522 0.008794 0.020302 -0.013795 0.000926 0.012869 1.844255 1.908755 -0.112612 0.461693 1.484965 -0.245864 2.139047 0.000481 35 H 0.361787 6.821448 6.571484 0.120960 1.129714 0.84166579E+01 0.83081954E+02 1.743259 1.660946 -1.035041 2.394625 0.997227 3.413975 9.360449 0.504820 1.229143 -0.721299 -0.038063 0.007078 -0.009715 0.039916 0.000368 0.003483 -0.000190 0.032895 -0.004450 -0.015714 -0.002107 0.017821 1.752695 2.208131 -0.127957 0.161222 1.353651 0.004606 1.696303 0.000452 36 H 0.861427 6.667404 8.725366 0.092792 1.092286 0.77685228E+01 0.76113854E+02 1.774102 1.642119 -1.174464 2.306608 0.995099 3.751471 10.676951 0.480262 1.301674 -0.702154 -0.024334 0.003218 0.023462 0.033955 -0.002007 0.000954 -0.001592 0.018431 0.040117 -0.016192 0.002630 0.013562 1.845476 2.135794 -0.122862 -0.589789 1.425473 0.096899 1.975161 0.000216 37 H 3.046550 6.426854 9.454042 0.131999 0.965603 0.70354943E+01 0.67918067E+02 1.706258 1.621855 -1.230670 2.307942 0.994849 3.647363 10.644846 0.452538 1.402040 -0.682403 0.001462 -0.004633 0.035689 0.036018 -0.002734 -0.005265 0.001052 0.017496 0.036206 -0.015202 0.000619 0.014583 1.744896 1.574257 -0.053684 0.252082 1.429582 -0.039518 2.230848 -0.000358 38 H -5.156683 8.640526 7.873457 0.144621 0.994607 0.73781917E+01 0.70540247E+02 1.619972 1.572845 -0.855551 2.495433 0.999549 3.156655 8.544508 0.509526 1.257341 -0.716532 0.003638 0.013995 -0.035099 0.037961 0.007513 0.000671 -0.006506 -0.014343 0.020656 -0.014341 0.001518 0.012823 1.607146 1.368866 0.038482 0.073197 1.447108 -0.195386 2.005463 -0.000020 39 H 1.377786 0.094892 9.569238 0.087282 1.109445 0.80983773E+01 0.80465396E+02 1.815775 1.695600 -1.179432 2.298375 0.994859 3.878266 11.247546 0.463036 1.331312 -0.695691 0.016024 0.027782 -0.009897 0.033564 0.011292 0.003925 -0.004337 -0.010265 0.031297 -0.018718 0.006726 0.011991 1.882719 1.672596 0.418365 -0.047443 2.567279 -0.097195 1.408281 0.000041 40 H 1.464510 -0.692371 11.690972 0.092648 1.029940 0.77343104E+01 0.75971128E+02 1.728054 1.660023 -1.117267 2.330551 0.996241 3.795886 10.946460 0.466704 1.336096 -0.695052 0.016390 0.016882 0.023995 0.033606 0.010977 0.005309 -0.000481 -0.009328 0.031900 -0.018019 0.005553 0.012466 1.750312 1.620245 0.277737 0.266450 1.810332 0.352446 1.820359 0.000100 41 H -5.106160 7.017576 12.183901 0.106329 0.961402 0.71040553E+01 0.68475599E+02 1.668780 1.605522 -1.053990 2.371589 0.996876 3.693290 10.632713 0.467002 1.360685 -0.690249 -0.005201 -0.011859 0.034066 0.036444 0.005115 -0.000844 -0.000755 -0.016332 0.025291 -0.013867 0.005143 0.008725 1.679540 1.411070 0.016363 0.002266 1.531299 -0.237879 2.096252 0.000045 42 H 0.985664 0.068752 0.198243 0.106159 0.998866 0.70149765E+01 0.67463573E+02 1.720937 1.599548 -1.044371 2.376445 0.996518 3.701404 10.674735 0.465654 1.367728 -0.688750 -0.022667 0.019277 0.014058 0.032909 -0.005572 0.003957 0.010864 0.005499 -0.016799 -0.015999 0.006042 0.009957 1.792452 1.892343 -0.472121 -0.304530 1.815233 0.373381 1.669781 -0.000114 43 H 3.971542 5.372952 25.305436 0.103641 1.061340 0.73406255E+01 0.71225263E+02 1.768469 1.616741 -1.248642 2.279218 0.994845 3.770112 10.833842 0.472744 1.335302 -0.694601 -0.032832 0.002683 -0.006310 0.033540 -0.005270 0.002775 0.011939 0.007001 0.006777 -0.015545 0.004185 0.011359 1.862927 2.642261 -0.256300 0.379670 1.448179 0.001887 1.498340 -0.000211 44 H 5.281894 3.878859 24.142769 0.131211 0.937937 0.67663663E+01 0.64523815E+02 1.654745 1.576170 -1.160382 2.337281 0.996191 3.590438 10.329511 0.466509 1.376834 -0.687230 -0.020457 -0.015735 -0.025336 0.036166 0.004118 0.004629 0.011076 0.020061 -0.003813 -0.017150 0.002072 0.015078 1.681776 1.572713 0.089142 0.319660 1.646871 0.405934 1.825744 0.000182 45 H 6.357455 1.591887 25.498321 0.133187 1.001085 0.75506095E+01 0.72702747E+02 1.624696 1.588314 -0.947442 2.440854 0.998660 3.292161 8.981648 0.507709 1.252917 -0.716217 -0.008236 0.002212 0.034576 0.035612 0.011908 -0.008865 0.002868 -0.001143 0.026962 -0.018992 0.005136 0.013855 1.608684 1.331691 0.009112 -0.044942 1.514131 0.109664 1.980229 -0.000026 46 H 5.380344 -0.261462 24.491033 0.099691 1.012472 0.70643181E+01 0.67153402E+02 1.653558 1.543177 -0.889666 2.448826 0.998587 3.446987 9.461093 0.509701 1.264133 -0.711901 -0.016990 -0.025709 0.021414 0.037526 0.011185 -0.008243 0.001446 -0.014509 0.036910 -0.021366 0.006335 0.015031 1.713501 1.764032 0.462004 -0.269445 1.885073 -0.334750 1.491397 0.000025 47 H 5.667264 -0.602992 22.221956 0.119820 1.026732 0.72931390E+01 0.68915638E+02 1.597749 1.517449 -0.705175 2.549190 0.999900 3.107852 8.126144 0.547467 1.183982 -0.733816 -0.014755 -0.032402 -0.019719 0.040699 0.014719 -0.001538 0.007112 -0.013952 0.030139 -0.022141 0.005944 0.016198 1.630933 1.524767 0.308967 0.135525 1.973252 0.234888 1.394782 -0.000012 48 H 7.006991 0.786552 21.029820 0.129085 1.016772 0.75076626E+01 0.71921132E+02 1.626878 1.571972 -0.811006 2.507189 0.999718 3.188551 8.573159 0.518010 1.234287 -0.721554 0.005724 -0.013378 -0.041336 0.043822 0.004092 0.001305 0.015105 -0.004742 0.034807 -0.014157 -0.007164 0.021322 1.627107 1.379775 -0.020662 -0.072742 1.479531 0.108041 2.022016 -0.000794 49 H 4.219596 8.236707 2.467320 0.108722 1.246008 0.91617521E+01 0.92803609E+02 1.903629 1.763436 -1.104970 2.360147 0.997008 3.530429 9.954919 0.475059 1.272836 -0.711727 0.029158 -0.039775 0.011535 0.050649 -0.008833 0.000253 0.002112 -0.004801 -0.055461 -0.018667 0.000207 0.018460 1.960946 1.741364 -0.301774 0.095779 2.437572 -0.403663 1.703902 0.000009 50 H -0.267926 0.323713 2.445889 0.136173 1.054994 0.76146608E+01 0.74123225E+02 1.741228 1.637196 -1.044496 2.403041 0.997417 3.423195 9.663730 0.476673 1.320025 -0.700748 0.034399 -0.004801 0.013996 0.037446 -0.000258 0.007444 -0.001753 -0.000559 -0.027586 -0.012620 0.004701 0.007920 1.777152 2.319886 0.057584 0.067086 1.552627 -0.051664 1.458942 0.000199 51 H 7.742021 2.335795 1.516290 0.127886 1.008946 0.72288795E+01 0.68279010E+02 1.585363 1.514855 -0.822313 2.497087 0.999620 3.136555 8.247289 0.544738 1.190426 -0.731517 -0.019365 0.029204 -0.004185 0.035290 -0.005495 0.005036 -0.004129 0.000863 -0.039471 -0.014741 0.001075 0.013667 1.599026 1.539885 -0.155489 0.092267 1.938026 -0.119572 1.319165 0.000192 52 H 6.545279 0.353012 1.553796 0.108924 1.068280 0.72600982E+01 0.70089765E+02 1.768187 1.601781 -1.124251 2.342699 0.996980 3.627286 10.319953 0.478739 1.325241 -0.697506 -0.046214 0.002514 -0.003975 0.046453 0.001159 0.001949 -0.005362 0.000832 -0.015716 -0.008489 0.003471 0.005019 1.867691 2.673678 0.155589 0.328943 1.476514 0.020874 1.452881 0.000079 53 H -1.376724 6.086041 2.100303 0.113962 1.135577 0.80836899E+01 0.79282544E+02 1.786496 1.654102 -0.866348 2.478993 0.999277 3.357240 9.285202 0.492031 1.269247 -0.712929 -0.027950 0.042875 0.010059 0.052160 -0.009805 -0.001291 0.006830 0.009093 -0.043374 -0.017012 -0.001732 0.018745 1.848435 1.630524 -0.363193 -0.014063 2.459125 -0.018492 1.455655 0.000112 54 H -2.598280 4.095509 2.041366 0.139669 0.977579 0.69628449E+01 0.65055923E+02 1.545286 1.482072 -0.826615 2.505840 0.999718 3.045935 7.927091 0.554144 1.182996 -0.733751 -0.037655 0.002988 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0.011857 0.023043 10.054636 9.233846 -5.074478 -1.754514 12.731213 0.146818 8.198851 0.001566 164 C -0.462242 1.714632 24.946456 0.102850 26.588487 0.34778356E+03 0.78016410E+04 8.032369 6.422387 -0.034927 2.011620 0.998490 26.516950 76.656948 0.613923 0.444749 -1.037576 0.018981 0.020925 -0.041201 0.049956 0.036882 0.000378 0.018716 0.029920 -0.013824 -0.043708 -0.000898 0.044606 9.181637 7.556012 -4.020541 -1.355434 11.905296 -0.374706 8.083603 -0.000862 165 N 5.631584 4.939517 15.428119 -0.194584 34.142121 0.48967872E+03 0.11610776E+05 8.729073 7.112604 0.263307 2.115750 0.999551 26.964044 72.632749 0.666774 0.387416 -1.106832 0.073470 0.114299 0.020358 0.137391 -0.060255 -0.009345 0.002595 0.046469 0.045198 -0.072227 0.013260 0.058967 9.777569 10.011797 0.863441 -2.173126 13.260798 0.418892 6.060113 0.032846 166 N 3.436246 1.303452 15.366503 -0.205025 33.965939 0.49014700E+03 0.11640739E+05 8.707545 7.134794 0.181008 2.081776 0.999605 27.264150 73.833371 0.662192 0.389464 -1.103847 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8.729115 7.112633 0.263313 2.115749 0.999551 26.964253 72.633347 0.666775 0.387414 -1.106834 0.062879 0.120463 0.020359 0.137403 -0.050669 0.006886 -0.006831 0.080089 0.045204 -0.072230 0.013261 0.058969 9.777624 11.719837 1.837837 1.440682 11.552894 -1.680012 6.060141 0.032814 170 N 0.385938 5.277449 1.971713 -0.205035 33.966168 0.49015082E+03 0.11640848E+05 8.707562 7.134805 0.181025 2.081780 0.999605 27.264288 73.833721 0.662194 0.389463 -1.103848 -0.073666 -0.121948 0.030765 0.145755 -0.065685 0.007880 0.006565 0.044503 0.069401 -0.081857 0.023878 0.057980 9.737202 9.817302 0.647524 0.481956 13.840020 0.830153 5.554284 0.029258 171 N -2.591644 6.252132 23.751641 -0.183101 33.146253 0.50035047E+03 0.11968169E+05 8.662382 7.283080 -0.049386 2.017371 0.998896 27.195967 74.392857 0.644118 0.397546 -1.096015 -0.040508 0.126975 -0.015076 0.134130 0.037025 0.003293 0.022559 0.076894 0.147781 -0.081010 0.024174 0.056836 9.808341 8.777406 -2.670167 2.424898 12.923989 0.327008 7.723630 0.026832 172 N -0.634580 2.463303 23.864157 -0.191228 34.582535 0.52890572E+03 0.12857895E+05 8.983290 7.526895 -0.147460 1.980285 0.998565 27.817671 77.298844 0.627234 0.401684 -1.090637 0.097671 -0.095267 -0.001036 0.136442 0.049195 -0.012729 -0.006829 0.017260 0.168667 -0.078124 0.016779 0.061345 10.194580 9.024979 -3.646915 -1.765981 12.352145 -0.821799 9.206616 0.028971 173 O 5.068009 2.745011 17.458769 -0.443548 26.931617 0.41880614E+03 0.94392642E+04 7.062801 6.268328 0.772181 2.322482 0.999411 25.677812 64.922631 0.772430 0.351821 -1.147086 -0.000493 0.008929 0.006466 0.011035 -0.026129 -0.035466 0.018018 0.032637 0.002962 -0.031594 -0.026435 0.058029 7.801074 6.994137 -1.609629 -2.057968 5.968478 1.670711 10.440606 0.124696 174 O 3.282569 3.840828 16.909582 -0.479856 30.523038 0.48497373E+03 0.11393606E+05 7.850598 6.873322 0.197533 2.124880 0.997075 26.841707 70.386490 0.713702 0.365297 -1.130897 0.004466 0.004772 0.025674 0.026493 0.006268 0.021536 -0.018043 -0.008857 0.010994 -0.031510 0.005095 0.026416 8.853230 6.575807 -0.650218 0.422219 6.498791 0.537835 13.485093 0.043588 175 O 3.064733 6.605838 18.235666 -0.439691 27.200667 0.42221831E+03 0.95524743E+04 7.074083 6.314004 0.657672 2.267788 0.998212 26.281459 66.963546 0.764581 0.354082 -1.143215 -0.023665 -0.022993 0.001287 0.033021 0.037627 -0.036212 0.022458 0.015034 -0.014032 -0.064206 0.017522 0.046684 7.324254 6.291073 1.840566 -2.005159 7.891714 -2.275584 7.789976 0.151644 176 O 1.089536 5.560069 18.393725 -0.390309 25.671768 0.39444081E+03 0.87808735E+04 6.809511 6.096168 0.411274 2.186318 0.998150 25.992491 65.874983 0.778730 0.353316 -1.142871 0.027184 -0.007688 0.014810 0.031897 0.043790 -0.017981 -0.001382 0.040147 -0.075052 -0.041052 -0.022499 0.063552 6.965943 10.253609 -0.098466 1.707407 4.695504 -0.078244 5.948717 0.211842 177 O 1.940620 5.983925 21.348616 -0.226847 29.451915 0.36566705E+03 0.80026503E+04 7.749163 5.962742 0.014057 2.121793 0.997102 23.247293 58.776935 0.767575 0.364618 -1.131781 0.088712 -0.027980 0.070665 0.116818 -0.039276 0.000105 0.119054 -0.104488 -0.001886 -0.107679 -0.044902 0.152582 9.150036 5.964645 -1.652185 -1.128657 11.075788 5.536628 10.409676 0.011673 178 O -0.007345 5.276511 23.347118 -0.535216 39.769616 0.56510675E+03 0.13787103E+05 9.416175 7.418237 0.265653 2.129737 0.997357 27.894480 74.427321 0.687482 0.365176 -1.131522 0.020064 -0.022763 0.013811 0.033338 0.011039 0.020993 0.024533 0.068965 0.021305 -0.048839 -0.000123 0.048962 11.384816 19.278123 4.401383 0.747338 8.652375 0.047112 6.223949 0.069523 179 O 1.327226 4.702405 25.018788 -0.556930 27.834403 0.46571981E+03 0.10795265E+05 7.137442 6.623106 0.948075 2.350174 0.999195 27.276948 70.285703 0.748114 0.353208 -1.144230 -0.033741 0.006852 -0.007900 0.035325 -0.067082 -0.019493 0.009367 -0.050994 0.076911 -0.085640 0.018121 0.067520 7.373394 6.968211 0.441619 0.291472 7.547539 -2.289559 7.604433 -0.000105 180 O -2.425832 0.782116 15.867468 -0.437464 27.163169 0.39194443E+03 0.87043493E+04 7.062493 6.054399 0.819301 2.319362 0.999403 25.991827 65.618858 0.786403 0.350711 -1.145923 -0.023974 0.040190 -0.014446 0.048976 -0.020965 -0.025653 -0.039520 0.003231 0.001664 -0.058387 0.018921 0.039466 7.636112 5.494110 -0.772641 1.051871 5.966914 -2.263830 11.447311 0.139425 181 O -2.146798 2.513913 14.530668 -0.516573 28.119117 0.44925152E+03 0.10313009E+05 7.184122 6.484288 0.934052 2.343204 0.999266 27.041784 69.184274 0.760228 0.350967 -1.146854 -0.032081 -0.032477 0.034144 0.057007 -0.018112 -0.039782 -0.051401 -0.045632 -0.121497 -0.087459 0.019925 0.067534 7.407320 6.017384 0.912127 -0.094138 10.512477 -0.498854 5.692099 0.097622 182 O 6.064686 2.098227 14.586926 -0.474606 41.334555 0.55967706E+03 0.13644749E+05 9.739592 7.476322 -0.096220 2.042187 0.994351 26.999323 72.411343 0.670823 0.374515 -1.122502 0.012315 0.016918 0.004855 0.021481 0.024549 -0.015714 0.016298 0.019356 0.111297 -0.050629 0.007466 0.043164 11.790234 9.203941 -1.510866 -4.530717 8.597987 3.970049 17.568776 0.028239 183 O 5.586921 2.561971 12.497339 -0.530507 40.933873 0.63939567E+03 0.16152428E+05 9.608139 8.024933 -0.164856 1.985996 0.996521 28.661952 78.829220 0.641939 0.377698 -1.117600 0.014844 -0.003103 -0.005441 0.016112 0.055456 0.036858 -0.044498 -0.011570 0.015061 -0.092091 0.035760 0.056331 10.688199 8.966687 -2.085963 2.712976 9.242407 -2.675251 13.855503 0.028552 184 O 5.636482 0.311678 11.090886 -0.271625 39.765421 0.50174957E+03 0.11929241E+05 9.528273 7.050779 -0.393764 1.948940 0.997801 25.329301 67.571375 0.693365 0.371551 -1.122250 0.035828 -0.105181 0.002884 0.111153 0.024750 0.089027 0.030240 0.010236 -0.015787 -0.088383 -0.016150 0.104533 11.779646 13.948951 2.814275 5.943909 11.800887 2.554032 9.589098 0.025953 185 O 5.527050 1.584486 8.647676 -0.500758 36.239659 0.54050023E+03 0.13050023E+05 8.772630 7.274408 0.086322 2.075667 0.996875 27.692825 73.674819 0.690971 0.367139 -1.129209 -0.005715 -0.016340 -0.022692 0.028541 0.008707 0.010133 0.060411 -0.026147 -0.071068 -0.064702 -0.003427 0.068129 9.742584 7.977052 2.725554 1.315691 13.063018 3.649918 8.187682 -0.015444 186 O 4.793750 0.321915 6.965291 -0.431759 25.863815 0.37834029E+03 0.83104264E+04 6.781243 5.903539 0.771871 2.308984 0.999451 25.715526 64.112917 0.807220 0.345441 -1.152749 0.002773 0.000015 0.017039 0.017264 -0.000119 0.021906 0.049865 0.072277 0.078073 -0.075034 0.013900 0.061134 7.178910 4.734112 0.084130 0.492292 5.249867 0.695740 11.552750 -0.117850 187 O 0.829502 7.409113 4.063979 -0.443550 26.931786 0.41880927E+03 0.94393564E+04 7.062851 6.268367 0.772147 2.322470 0.999411 25.677827 64.922837 0.772425 0.351823 -1.147084 0.008005 0.003991 0.006471 0.011040 -0.027345 0.033217 -0.021873 0.028377 0.003003 -0.031600 -0.026422 0.058022 7.801134 7.605964 -1.260632 2.470966 5.356742 -0.959686 10.440697 0.124616 188 O 2.666045 6.401285 3.514793 -0.479868 30.523209 0.48497725E+03 0.11393705E+05 7.850605 6.873328 0.197540 2.124881 0.997074 26.841871 70.386871 0.713704 0.365295 -1.130899 0.001938 0.006242 0.025673 0.026491 0.007005 -0.026354 0.009771 -0.006288 0.010972 -0.031525 0.005102 0.026422 8.853237 7.077434 -0.364058 0.257948 5.997182 0.633239 13.485094 0.043498 189 O 5.175666 7.582188 4.840877 -0.439677 27.200683 0.42221827E+03 0.95524915E+04 7.074186 6.314087 0.657597 2.267767 0.998212 26.281027 66.962931 0.764559 0.354091 -1.143205 -0.008253 -0.031963 0.001285 0.033037 0.012633 0.037401 -0.020295 -0.072413 -0.014065 -0.064133 0.017473 0.046659 7.324363 5.914382 1.625653 -0.982983 8.268623 -2.869326 7.790086 0.151518 190 O 5.246063 5.348339 4.998935 -0.390357 25.673585 0.39447582E+03 0.87818535E+04 6.809839 6.096444 0.411233 2.186284 0.998150 25.993447 65.878296 0.778711 0.353317 -1.142869 -0.020154 0.019790 0.014811 0.031894 0.005001 0.007733 -0.016299 -0.095863 -0.075070 -0.041085 -0.022487 0.063572 6.966286 6.145293 -2.442505 -0.914079 8.804559 1.444367 5.949005 0.211477 191 O 5.192495 6.297617 7.953826 -0.226847 29.452022 0.36566873E+03 0.80026979E+04 7.749191 5.962762 0.014044 2.121789 0.997102 23.247303 58.777039 0.767572 0.364618 -1.131780 -0.068262 0.063189 0.070662 0.116815 0.024984 0.103357 0.059086 0.120789 -0.001885 -0.107679 -0.044901 0.152581 9.150070 11.243054 1.359040 5.368388 5.797424 1.763169 10.409732 0.011685 192 O 5.543291 4.255084 9.952329 -0.535206 39.769163 0.56509927E+03 0.13786873E+05 9.416100 7.418185 0.265638 2.129735 0.997357 27.894323 74.426746 0.687485 0.365176 -1.131522 -0.029716 0.006146 0.013810 0.033339 -0.024066 0.010908 0.030393 -0.054107 0.021303 -0.048842 -0.000124 0.048966 11.384711 7.472587 -2.333417 -0.329398 20.457641 0.672474 6.223906 0.069537 193 O 4.383318 5.129808 11.623998 -0.556941 27.834696 0.46572623E+03 0.10795451E+05 7.137493 6.623151 0.948067 2.350170 0.999195 27.277103 70.286235 0.748111 0.353208 -1.144230 0.022670 -0.025912 -0.007901 0.035324 -0.012193 0.017796 -0.012291 0.141453 0.076918 -0.085647 0.018123 0.067524 7.373449 7.025189 0.474103 -2.133149 7.490674 -0.881363 7.604483 0.000006 194 O 2.837881 -0.072666 2.472678 -0.437443 27.162816 0.39193854E+03 0.87041722E+04 7.062346 6.054282 0.819345 2.319375 0.999403 25.992071 65.618966 0.786426 0.350702 -1.145931 0.046787 -0.000905 -0.014441 0.048973 -0.012097 -0.021627 -0.041880 0.034466 0.001705 -0.058422 0.018949 0.039474 7.635947 6.515787 -0.189712 -2.487511 4.945010 -0.208118 11.447043 0.139277 195 O 4.203847 1.027841 1.135878 -0.516555 28.118743 0.44924365E+03 0.10312773E+05 7.184006 6.484187 0.934095 2.343220 0.999266 27.041814 69.183945 0.760243 0.350962 -1.146859 -0.012310 -0.043955 0.034149 0.057007 0.010420 -0.024924 -0.060025 0.054403 -0.121583 -0.087471 0.019940 0.067531 7.407199 8.623446 2.398875 -0.386643 7.906149 -0.328951 5.692003 0.097459 196 O -0.226166 7.954330 1.192136 -0.474617 41.335002 0.55968427E+03 0.13644964E+05 9.739639 7.476354 -0.096215 2.042187 0.994351 26.999531 72.411920 0.670825 0.374514 -1.122504 0.008590 0.019078 0.004856 0.021479 0.004168 0.021943 -0.005573 -0.052132 0.111309 -0.050640 0.007473 0.043167 11.790297 10.047400 -1.029721 5.693464 7.754624 -1.968147 17.568868 0.028206 197 O -1.499597 4.475438 25.892128 -0.530511 40.933865 0.63939512E+03 0.16152405E+05 9.608123 8.024918 -0.164824 1.986005 0.996521 28.661958 78.829133 0.641941 0.377697 -1.117601 -0.010053 0.011356 -0.005440 0.016112 0.033202 -0.056913 0.009963 -0.089589 0.015064 -0.092090 0.035758 0.056332 10.688181 10.970297 -0.942912 -3.668040 7.238749 1.030842 13.855496 0.028515 198 O -3.478753 3.403423 24.485675 -0.271629 39.765513 0.50175119E+03 0.11929291E+05 9.528294 7.050796 -0.393759 1.948941 0.997801 25.329336 67.571539 0.693363 0.371552 -1.122249 -0.109112 -0.021000 0.002883 0.111152 0.008190 -0.017849 0.092313 -0.047821 -0.015782 -0.088382 -0.016151 0.104534 11.779671 9.905780 0.507701 -0.726906 15.844112 6.428444 9.589122 0.025919 199 O -2.318971 3.939071 22.042466 -0.500774 36.240757 0.54051902E+03 0.13050603E+05 8.772841 7.274562 0.086325 2.075661 0.996875 27.693151 73.676265 0.690959 0.367142 -1.129205 -0.011368 -0.013063 -0.022688 0.028542 0.015684 0.047452 0.038732 -0.001688 -0.071042 -0.064695 -0.003430 0.068125 9.742835 9.468252 3.576231 2.518445 11.572352 2.951517 8.187901 -0.015351 200 O -3.052272 2.676501 20.360080 -0.431767 25.864782 0.37835744E+03 0.83109019E+04 6.781428 5.903686 0.771844 2.308967 0.999451 25.715916 64.114384 0.807207 0.345442 -1.152747 -0.001362 0.002414 0.017040 0.017264 -0.031174 0.032462 0.043741 -0.036592 0.078071 -0.075045 0.013904 0.061141 7.179115 5.050937 0.264814 0.360400 4.933295 0.772386 11.553113 -0.117618 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 8.610506 The total net atomic charge of the unit cell is 0.000011 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= 86898 The rms potential error without charges in kcal/mol is= 12.36223 The rms potential error with partial charges in kcal/mol is= 0.93299 The RRMSE value at monopole order= 0.07547 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.92849 The RRMSE value at monopole order with cloud penetration is= 0.07511 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.39756 The RRMSE value at dipole order= 0.03216 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.38533 The RRMSE value at dipole order with cloud penetration= 0.03117 ****************************************************** 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.