132 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 4.821800 0.000000 0.000000 }, { -1.619006 18.223223 0.000000 }, { 0.000000 0.000000 19.891100 }] Cu 3.424305 14.534843 5.896518 0.817546 Cu 0.814581 13.644456 3.131058 1.112560 Cu 3.165450 12.820037 0.596733 1.086118 Cu 1.379886 12.799992 15.842068 0.817569 Cu -0.832190 13.690379 13.076608 1.112548 Cu 1.638741 14.514797 10.542283 1.086163 Cu -0.221511 3.688380 13.994582 0.819429 Cu 2.388213 4.578767 16.760042 1.112402 Cu 0.037344 5.403186 19.294367 1.088258 Cu 1.822908 5.423231 4.049032 0.817084 Cu 4.034984 4.532844 6.814492 1.112565 Cu 1.564053 3.708426 9.348817 1.086014 P 3.395208 11.872976 3.472986 1.380663 P -0.835366 13.332110 8.807381 1.400073 P 1.482506 6.319632 7.017182 1.386994 P 1.408983 15.461858 13.418536 1.380649 P 0.817757 14.002725 18.752931 1.400072 P 0.118891 2.791980 16.962732 1.386642 P -0.192414 6.350247 16.418114 1.379817 P 4.038160 4.891113 11.083719 1.400423 P 1.720288 11.903591 12.873918 1.387002 P 1.793811 2.761365 6.472564 1.380629 P 2.385037 4.220498 1.138169 1.400124 P 3.083903 15.431243 2.928368 1.387019 H -0.065359 11.389514 6.323381 0.139817 H 2.534067 9.652841 9.141950 0.115377 H 1.914233 8.765370 5.312913 0.124839 H 3.320706 9.585415 3.618191 0.179013 H -0.081084 10.101133 4.029937 0.193968 H 0.529271 11.480630 8.863474 0.182748 H -0.690511 11.272886 9.822225 0.177436 H 0.221504 8.198628 7.401478 0.184801 H 1.084821 7.865143 8.666552 0.171903 H 0.047750 15.945320 16.268931 0.139799 H 2.270124 17.681993 19.087500 0.115322 H 4.508964 0.346241 15.258463 0.124768 H 1.483485 17.749419 13.563741 0.178969 H 0.063475 17.233702 13.975487 0.193941 H -0.546880 15.854204 18.809024 0.182757 H 0.672902 16.061949 19.767775 0.177409 H 1.379893 0.912983 17.347028 0.184660 H 0.516576 1.246468 18.612102 0.171712 H 3.268153 6.833709 13.567719 0.139726 H 0.668727 8.570382 10.749150 0.115302 H 1.288561 9.457853 14.578187 0.124822 H -0.117912 8.637808 16.272909 0.179036 H 3.283878 8.122090 15.861163 0.193853 H 2.673523 6.742593 11.027626 0.182740 H 3.893305 6.950337 10.068875 0.177394 H 2.981290 10.024595 12.489622 0.184771 H 2.117973 10.358080 11.224548 0.171848 H 3.155044 2.277903 3.622169 0.139802 H 0.932670 0.541230 0.803600 0.115394 H -1.306170 17.876982 4.632637 0.124854 H 1.719309 0.473804 6.327359 0.179055 H 3.139319 0.989521 5.915613 0.193993 H 3.749674 2.369019 1.082076 0.182750 H 2.529892 2.161274 0.123325 0.177529 H 1.822901 17.310240 2.544072 0.184796 H 2.686218 16.976755 1.278998 0.171893 C 3.426620 10.092021 5.593377 0.213649 C -0.752254 10.811838 6.568041 -0.242761 C 3.726462 10.706144 7.904723 0.216416 C 2.751938 9.767648 8.244861 -0.263428 C 2.101164 9.005917 7.302023 0.213438 C 2.399018 9.213662 5.969319 -0.243805 C 3.789272 10.259675 4.135360 -0.531771 C -0.432101 11.582681 8.941049 -0.551036 C 1.105994 7.930747 7.697856 -0.538434 C 1.377571 17.242814 15.538927 0.213517 C 0.734645 16.522996 16.513591 -0.243052 C 1.077729 16.628691 17.850273 0.216553 C 2.052253 17.567187 18.190411 -0.263676 C 4.322033 0.105695 17.247573 0.213569 C 2.405173 18.121173 15.914869 -0.243931 C 1.014919 17.075160 14.080910 -0.531726 C 0.414492 15.752154 18.886599 -0.551008 C 0.495403 1.180865 17.643406 -0.539206 C -0.223826 8.131202 14.297723 0.213593 C 3.955048 7.411385 13.323059 -0.242856 C -0.523668 7.517079 11.986377 0.216093 C 0.450856 8.455575 11.646239 -0.263403 C 1.101630 9.217306 12.589077 0.213292 C 0.803776 9.009561 13.921781 -0.244247 C -0.586478 7.963548 15.755740 -0.531637 C 3.634895 6.640542 10.950051 -0.550992 C 2.096800 10.292476 12.193244 -0.538410 C 1.825223 0.980409 4.352173 0.213650 C 2.468149 1.700227 3.377509 -0.242814 C 2.125065 1.594532 2.040827 0.216328 C 1.150541 0.656036 1.700689 -0.263461 C -1.119239 18.117528 2.643527 0.213441 C 0.797621 0.102050 3.976231 -0.243840 C 2.187875 1.148063 5.810190 -0.531781 C 2.788302 2.471069 1.004501 -0.551019 C 2.707391 17.042358 2.247694 -0.538437 O -0.618283 12.923910 4.242374 -0.751179 O 1.896824 12.087464 3.645243 -0.746836 O -0.995003 11.888831 2.014968 -0.810228 O -0.432884 13.794980 7.410031 -0.750415 O 2.491056 13.545322 9.032946 -0.767394 O -0.060500 14.075617 9.887866 -0.781253 O 0.950425 6.262593 5.588206 -0.806668 O 0.685430 5.272525 7.857581 -0.775772 O 2.982129 6.102046 7.156420 -0.736217 O 0.600674 14.410925 14.187924 -0.751091 O 2.907367 15.247371 13.590793 -0.746700 O 0.977394 15.446004 11.960518 -0.810194 O 0.415275 13.539855 17.355581 -0.750412 O 2.313135 13.789513 18.978496 -0.767324 O 0.042891 13.259217 19.833416 -0.781232 O 0.650972 2.849019 15.533756 -0.805905 O 0.915967 3.839086 17.803131 -0.776547 O 3.441068 3.009565 17.101970 -0.737363 O 3.821077 5.299313 15.648726 -0.748405 O 1.305970 6.135759 16.245857 -0.747843 O 4.197797 6.334392 17.876132 -0.809196 O 3.635678 4.428243 12.481069 -0.751335 O 0.711738 4.677901 10.858154 -0.768113 O 3.263294 4.147606 10.003234 -0.781388 O 2.252369 11.960630 14.302894 -0.806591 O 2.517364 12.950698 12.033519 -0.775972 O 0.220665 12.121177 12.734680 -0.736213 O 2.602120 3.812298 5.703176 -0.751080 O 0.295427 2.975852 6.300307 -0.746657 O 2.225400 2.777219 7.930582 -0.810321 O 2.787519 4.683368 2.535519 -0.750577 O 0.889659 4.433710 0.912604 -0.767246 O 3.159903 4.964006 0.057684 -0.781359 O 2.551822 15.374204 4.357344 -0.806625 O 2.286827 14.384137 2.087969 -0.776010 O -0.238274 15.213658 2.789130 -0.736309 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Cu 3.424305 14.534843 5.896518 0.817546 59.768106 0.10592088E+04 0.29341977E+05 13.840911 11.739694 0.602473 2.085298 0.999910 42.552560 109.673836 0.453143 0.487936 -1.084539 -0.000784 -0.044174 -0.028838 0.052760 -0.075674 0.042115 -0.035840 0.073050 0.023585 -0.088762 -0.020858 0.109620 15.762932 9.550418 -2.117305 3.420494 12.812096 -7.431432 24.926280 0.370473 2 Cu 0.814581 13.644456 3.131058 1.112560 46.834064 0.77073351E+03 0.19461202E+05 11.132766 9.496488 1.055047 2.327818 0.998084 36.007536 84.870260 0.552825 0.438786 -1.128485 0.000650 0.002927 -0.003996 0.004996 -0.020137 -0.056299 -0.087148 -0.045667 -0.137601 -0.125900 0.025788 0.100112 12.741821 18.644876 -0.137546 -1.570351 11.536008 -2.825546 8.044579 0.453186 3 Cu 3.165450 12.820037 0.596733 1.086118 41.429234 0.65322589E+03 0.15941543E+05 10.424827 8.864481 0.896420 2.252526 0.999392 36.734471 87.169489 0.556371 0.451102 -1.112573 0.024282 0.036270 0.028493 0.052125 -0.040615 -0.021643 -0.116728 0.165488 0.020544 -0.173595 0.081930 0.091665 11.584188 11.146060 -1.049807 1.000881 8.151062 -3.361431 15.455443 0.747635 4 Cu 1.379886 12.799992 15.842068 0.817569 59.770698 0.10592389E+04 0.29343039E+05 13.841400 11.739892 0.602455 2.085289 0.999910 42.552869 109.675306 0.453137 0.487939 -1.084537 0.000787 0.044229 -0.028852 0.052813 -0.075653 -0.042103 0.035887 0.073009 0.023430 -0.088718 -0.020902 0.109620 15.764150 9.550736 -2.117330 -3.420648 12.812629 7.432397 24.929085 0.371000 5 Cu -0.832190 13.690379 13.076608 1.112548 46.834384 0.77074207E+03 0.19461460E+05 11.132780 9.496511 1.055072 2.327818 0.998085 36.007859 84.870940 0.552827 0.438784 -1.128487 -0.000653 -0.002927 -0.004003 0.005002 -0.020119 0.056286 0.087134 -0.045681 -0.137511 -0.125861 0.025757 0.100104 12.741856 18.644794 -0.137421 1.570502 11.535969 2.825661 8.044804 0.452009 6 Cu 1.638741 14.514797 10.542283 1.086163 41.421687 0.65309171E+03 0.15937367E+05 10.423368 8.863420 0.896692 2.252648 0.999393 36.731943 87.159541 0.556421 0.451086 -1.112588 -0.024279 -0.036206 0.028443 0.052052 -0.040610 0.021631 0.116685 0.165432 0.020568 -0.173535 0.081895 0.091640 11.582355 11.144346 -1.049578 -1.000601 8.149989 3.360621 15.452729 0.747360 7 Cu -0.221511 3.688380 13.994582 0.819429 59.526000 0.10540916E+04 0.29161330E+05 13.796600 11.705009 0.614151 2.089412 0.999913 42.494677 109.408082 0.454235 0.487412 -1.084963 0.000862 0.040247 0.026328 0.048101 -0.075646 0.043652 -0.031657 0.062071 0.027710 -0.086433 -0.020455 0.106889 15.710269 9.522565 -2.109855 3.408461 12.772430 -7.402834 24.835811 0.397567 8 Cu 2.388213 4.578767 16.760042 1.112402 46.868499 0.77127085E+03 0.19478772E+05 11.139432 9.500556 1.054196 2.327381 0.998082 36.017238 84.910518 0.552623 0.438856 -1.128404 -0.000859 -0.003146 0.004001 0.005162 -0.020217 -0.056410 -0.087408 -0.046255 -0.138463 -0.126305 0.025751 0.100554 12.751000 18.658657 -0.138840 -1.570909 11.545165 -2.829044 8.049180 -0.507011 9 Cu 0.037344 5.403186 19.294367 1.088258 41.226907 0.64949155E+03 0.15825215E+05 10.384310 8.833530 0.903394 2.255490 0.999398 36.672036 86.907432 0.557961 0.450533 -1.113099 -0.024674 -0.035820 -0.027833 0.051639 -0.040361 -0.021878 -0.115069 0.162237 0.021576 -0.171066 0.081067 0.089999 11.536404 11.100349 -1.044244 0.994660 8.122556 -3.345208 15.386308 0.760958 10 Cu 1.822908 5.423231 4.049032 0.817084 59.813794 0.10601943E+04 0.29376631E+05 13.848671 11.745888 0.601456 2.084847 0.999910 42.566120 109.728942 0.452973 0.487997 -1.084486 -0.000688 -0.044284 0.028947 0.052911 -0.075789 -0.042213 0.036058 0.073267 0.023329 -0.088901 -0.021016 0.109917 15.771527 9.555273 -2.118874 -3.422731 12.819730 7.436776 24.939578 0.371075 11 Cu 4.034984 4.532844 6.814492 1.112565 46.830474 0.77068590E+03 0.19459637E+05 11.132086 9.496135 1.055096 2.327849 0.998085 36.006577 84.866314 0.552842 0.438781 -1.128492 0.000617 0.002905 0.004058 0.005028 -0.020137 0.056325 0.087129 -0.045656 -0.137580 -0.125900 0.025806 0.100095 12.740754 18.643391 -0.137496 1.570146 11.535258 2.825096 8.043612 0.450865 12 Cu 1.564053 3.708426 9.348817 1.086014 41.440923 0.65344508E+03 0.15948384E+05 10.427124 8.866304 0.895467 2.252189 0.999390 36.738020 87.184740 0.556277 0.451136 -1.112541 0.024229 0.036385 -0.028620 0.052249 -0.040795 0.021909 0.117050 0.165947 0.020377 -0.174131 0.082293 0.091839 11.586420 11.148829 -1.050306 -1.001491 8.152861 3.362287 15.457570 0.748316 13 P 3.395208 11.872976 3.472986 1.380663 65.501447 0.11668598E+04 0.34828211E+05 13.380643 10.941715 0.099370 1.827933 0.999823 48.731928 153.714235 0.533347 0.384754 -1.094321 0.001403 0.021409 0.003061 0.021672 0.005245 -0.013921 0.049603 0.044613 0.049478 -0.063757 0.013585 0.050172 15.295483 15.493182 0.151240 -0.625563 14.815135 -5.060656 15.578132 0.012399 14 P -0.835366 13.332110 8.807381 1.400073 69.414953 0.11784011E+04 0.35297426E+05 13.771642 10.953294 0.046012 1.817988 0.999643 48.577983 154.042285 0.535585 0.381793 -1.095254 0.011526 0.045960 -0.013742 0.049336 0.036740 -0.015296 0.004285 0.096417 -0.024444 -0.058187 -0.008811 0.066998 15.550268 15.611221 0.269474 0.480515 12.462917 0.389092 18.576668 0.007963 15 P 1.482506 6.319632 7.017182 1.386994 57.416127 0.10272330E+04 0.29886174E+05 13.175204 11.047562 0.070449 1.821733 0.999769 48.932472 155.541907 0.472508 0.445549 -1.048312 -0.007178 -0.027553 0.000515 0.028477 -0.000046 0.013270 -0.038771 0.053980 0.064247 -0.057367 0.011846 0.045521 14.844295 16.189520 0.759232 0.263618 16.651990 1.726889 11.691374 0.007096 16 P 1.408983 15.461858 13.418536 1.380649 65.502579 0.11668946E+04 0.34829431E+05 13.380760 10.941847 0.099293 1.827915 0.999823 48.731547 153.712290 0.533348 0.384752 -1.094325 -0.001393 -0.021410 0.003097 0.021678 0.005264 0.013917 -0.049631 0.044681 0.049635 -0.063812 0.013601 0.050211 15.295616 15.493246 0.151273 0.625605 14.814429 5.060513 15.579173 0.012416 17 P 0.817757 14.002725 18.752931 1.400072 69.416415 0.11784120E+04 0.35297981E+05 13.772046 10.953478 0.045856 1.817938 0.999643 48.578989 154.048066 0.535569 0.381802 -1.095243 -0.011519 -0.045933 -0.013759 0.049314 0.036760 0.015291 -0.004321 0.096528 -0.024351 -0.058266 -0.008768 0.067033 15.551029 15.611812 0.269544 -0.480502 12.463287 -0.389121 18.577987 0.008197 18 P 0.118891 2.791980 16.962732 1.386642 57.426324 0.10273293E+04 0.29890667E+05 13.178215 11.049158 0.068262 1.821058 0.999766 48.946452 155.607645 0.472389 0.445636 -1.048226 0.007290 0.027383 0.000145 0.028337 0.000169 -0.013904 0.039148 0.054186 0.063606 -0.057789 0.011796 0.045994 14.848702 16.198573 0.759129 -0.264043 16.656348 -1.727341 11.691185 -0.005248 19 P -0.192414 6.350247 16.418114 1.379817 65.536790 0.11676889E+04 0.34859575E+05 13.385416 10.945585 0.096728 1.827047 0.999821 48.751329 153.796240 0.533248 0.384753 -1.094308 -0.001277 -0.021685 -0.002603 0.021878 0.005772 -0.014260 0.049772 0.044645 0.048573 -0.064092 0.013936 0.050156 15.300976 15.502940 0.150722 -0.625962 14.820529 -5.061931 15.579457 -0.000013 20 P 4.038160 4.891113 11.083719 1.400423 69.401844 0.11781400E+04 0.35287849E+05 13.769892 10.952136 0.045822 1.817932 0.999644 48.574695 154.030870 0.535606 0.381797 -1.095245 -0.011627 -0.045978 0.013935 0.049431 0.036781 -0.015304 0.004387 0.096559 -0.023894 -0.058383 -0.008603 0.066985 15.547566 15.611139 0.269681 0.479218 12.461437 0.390749 18.570121 0.008128 21 P 1.720288 11.903591 12.873918 1.387002 57.416583 0.10272230E+04 0.29885937E+05 13.175499 11.047661 0.070220 1.821662 0.999769 48.933320 155.546898 0.472495 0.445561 -1.048300 0.007190 0.027560 -0.000461 0.028487 0.000001 0.013279 -0.038829 0.054065 0.064134 -0.057447 0.011917 0.045529 14.844972 16.190259 0.759369 0.263761 16.652441 1.727105 11.692217 0.007104 22 P 1.793811 2.761365 6.472564 1.380629 65.500070 0.11668573E+04 0.34827920E+05 13.380195 10.941552 0.099620 1.828009 0.999823 48.730848 153.707506 0.533366 0.384744 -1.094334 0.001377 0.021388 -0.003065 0.021650 0.005254 0.013884 -0.049650 0.044626 0.049436 -0.063799 0.013614 0.050185 15.294478 15.492197 0.151320 0.625464 14.814596 5.060067 15.576640 0.012369 23 P 2.385037 4.220498 1.138169 1.400124 69.414709 0.11785044E+04 0.35301514E+05 13.771666 10.953822 0.045330 1.817781 0.999643 48.579453 154.052255 0.535565 0.381796 -1.095245 0.011450 0.045965 0.013613 0.049287 0.036773 0.015190 -0.004318 0.096690 -0.024297 -0.058329 -0.008735 0.067064 15.549618 15.608219 0.269673 -0.481116 12.463138 -0.387774 18.577497 0.007963 24 P 3.083903 15.431243 2.928368 1.387019 57.416042 0.10272199E+04 0.29885723E+05 13.175211 11.047500 0.070438 1.821727 0.999769 48.932537 155.542383 0.472509 0.445549 -1.048310 -0.007205 -0.027563 -0.000491 0.028493 -0.000029 -0.013269 0.038768 0.054016 0.064126 -0.057373 0.011882 0.045491 14.844469 16.189917 0.759254 -0.263648 16.651851 -1.726561 11.691640 0.007119 25 H -0.065359 11.389514 6.323381 0.139817 0.880939 0.65051215E+01 0.61699762E+02 1.618084 1.572504 -1.155235 2.354249 0.995718 3.555874 10.352440 0.453021 1.425474 -0.678257 0.027724 0.025790 -0.010141 0.039199 0.016595 -0.002006 0.002144 0.010061 0.016592 -0.020434 0.005846 0.014588 1.636338 1.737813 0.315264 -0.155353 1.638000 -0.168620 1.533200 -0.000021 26 H 2.534067 9.652841 9.141950 0.115377 0.869845 0.61946287E+01 0.57612122E+02 1.553628 1.491745 -0.953372 2.418971 0.998488 3.532895 9.941367 0.488880 1.347116 -0.693030 -0.006047 -0.003145 0.025041 0.025952 0.008967 -0.000962 -0.000428 -0.003978 0.016044 -0.011873 0.004838 0.007034 1.581396 1.402205 0.067584 -0.188735 1.305683 -0.071902 2.036301 0.000040 27 H 1.914233 8.765370 5.312913 0.124839 0.993678 0.75665788E+01 0.73925574E+02 1.697591 1.651501 -1.066226 2.376909 0.997135 3.604412 10.370222 0.463790 1.351728 -0.692956 -0.021300 -0.013131 -0.020023 0.032047 0.010833 0.003036 -0.002762 0.011973 0.019514 -0.016305 0.006611 0.009693 1.699740 1.680134 0.244130 0.226688 1.680227 0.185241 1.738859 0.000058 28 H 3.320706 9.585415 3.618191 0.179013 0.943100 0.70976194E+01 0.67213677E+02 1.573062 1.546394 -0.745139 2.553687 0.999854 3.051993 8.226062 0.511920 1.263453 -0.715553 -0.010830 -0.017378 -0.009054 0.022389 0.002597 0.000842 0.002414 0.008138 0.015292 -0.007720 0.001708 0.006012 1.566212 1.495325 0.200281 0.131732 1.632726 0.170872 1.570585 -0.000102 29 H -0.081084 10.101133 4.029937 0.193968 0.876304 0.64417586E+01 0.60332898E+02 1.571759 1.530545 -0.898609 2.495868 0.998861 3.142520 8.794514 0.479554 1.363700 -0.692819 0.023688 -0.005148 -0.000327 0.024243 -0.000667 -0.001889 0.003279 0.008497 0.005754 -0.006487 0.001241 0.005246 1.583782 2.024231 -0.076772 -0.066899 1.346649 -0.047857 1.380467 0.000311 30 H 0.529271 11.480630 8.863474 0.182748 0.788182 0.57713675E+01 0.53362471E+02 1.532446 1.500958 -1.144621 2.365183 0.995996 3.468870 10.116524 0.452542 1.463827 -0.670793 0.020704 -0.000657 -0.004870 0.021279 0.004744 0.000017 -0.001463 0.009707 0.018364 -0.009963 0.003617 0.006346 1.552444 2.018362 -0.047812 -0.023161 1.313408 0.023022 1.325562 0.000171 31 H -0.690511 11.272886 9.822225 0.177436 0.767954 0.55687522E+01 0.50954069E+02 1.501008 1.470801 -1.052576 2.413107 0.995807 3.389275 9.784512 0.459520 1.456737 -0.672623 -0.007385 -0.007381 0.020030 0.022588 0.003298 -0.000998 0.002065 0.006823 0.017788 -0.008084 0.001776 0.006308 1.519492 1.383680 0.061512 -0.157677 1.317733 -0.114049 1.857065 -0.000076 32 H 0.221504 8.198628 7.401478 0.184801 0.839992 0.62511961E+01 0.59394792E+02 1.635324 1.588339 -1.545650 2.175152 0.991352 3.778427 11.438799 0.425958 1.513402 -0.660412 -0.018471 0.005364 -0.010461 0.021894 0.004144 0.004000 -0.002359 0.009235 0.014570 -0.009588 0.001827 0.007761 1.670128 2.110229 -0.193967 0.180052 1.488381 -0.063744 1.411773 0.000340 33 H 1.084821 7.865143 8.666552 0.171903 0.773622 0.55867746E+01 0.51093065E+02 1.501301 1.466097 -1.003753 2.428995 0.996748 3.400223 9.771574 0.464205 1.442764 -0.675132 0.001721 0.000172 0.019605 0.019681 0.003890 0.001449 -0.005106 -0.001428 0.004428 -0.007163 0.000941 0.006221 1.524488 1.335804 0.028000 -0.047390 1.314535 -0.077405 1.923124 0.000076 34 H 0.047750 15.945320 16.268931 0.139799 0.881000 0.65057203E+01 0.61706830E+02 1.618152 1.572569 -1.155189 2.354247 0.995717 3.556068 10.353104 0.453015 1.425461 -0.678259 -0.027724 -0.025776 -0.010137 0.039189 0.016594 0.002002 -0.002144 0.010052 0.016621 -0.020436 0.005855 0.014581 1.636409 1.737876 0.315269 0.155365 1.638070 0.168636 1.533282 -0.000035 35 H 2.270124 17.681993 19.087500 0.115322 0.870035 0.61963331E+01 0.57631280E+02 1.553766 1.491878 -0.953397 2.418890 0.998488 3.533306 9.942438 0.488899 1.346986 -0.693055 0.006050 0.003148 0.025016 0.025929 0.008973 0.000965 0.000421 -0.003965 0.016036 -0.011876 0.004841 0.007035 1.581543 1.402338 0.067601 0.188756 1.305807 0.071907 2.036485 0.000042 36 H 4.508964 0.346241 15.258463 0.124768 0.993202 0.75612222E+01 0.73853723E+02 1.696515 1.650502 -1.064230 2.377803 0.997159 3.602159 10.359420 0.464146 1.351050 -0.693103 0.021315 0.013144 -0.020019 0.032060 0.010867 -0.003046 0.002684 0.011890 0.019631 -0.016313 0.006593 0.009720 1.698653 1.679071 0.243850 -0.226450 1.679126 -0.185047 1.737761 0.000078 37 H 1.483485 17.749419 13.563741 0.178969 0.942329 0.70893106E+01 0.67109003E+02 1.571578 1.544979 -0.744877 2.553761 0.999855 3.050314 8.217411 0.512457 1.262619 -0.715739 0.010834 0.017389 -0.009055 0.022400 0.002615 -0.000852 -0.002442 0.008081 0.015189 -0.007696 0.001692 0.006005 1.564736 1.493989 0.199985 -0.131549 1.631104 -0.170640 1.569115 -0.000108 38 H 0.063475 17.233702 13.975487 0.193941 0.876339 0.64419133E+01 0.60332891E+02 1.571598 1.530401 -0.898678 2.495807 0.998861 3.142305 8.792940 0.479667 1.363412 -0.692877 -0.023689 0.005152 -0.000316 0.024244 -0.000675 0.001889 -0.003297 0.008457 0.005718 -0.006479 0.001234 0.005245 1.583615 2.023924 -0.076789 0.066929 1.346547 0.047840 1.380373 0.000322 39 H -0.546880 15.854204 18.809024 0.182757 0.788142 0.57709757E+01 0.53357909E+02 1.532394 1.500907 -1.144606 2.365198 0.995998 3.468745 10.116050 0.452550 1.463827 -0.670793 -0.020705 0.000672 -0.004882 0.021284 0.004746 -0.000015 0.001466 0.009691 0.018357 -0.009958 0.003613 0.006345 1.552393 2.018290 -0.047809 0.023165 1.313370 -0.023020 1.325518 0.000255 40 H 0.672902 16.061949 19.767775 0.177409 0.768024 0.55693742E+01 0.50960970E+02 1.501069 1.470858 -1.052500 2.413117 0.995807 3.389421 9.784916 0.459524 1.456688 -0.672631 0.007385 0.007390 0.020018 0.022580 0.003293 0.001000 -0.002065 0.006818 0.017774 -0.008076 0.001773 0.006304 1.519559 1.383730 0.061516 0.157687 1.317786 0.114057 1.857159 -0.000075 41 H 1.379893 0.912983 17.347028 0.184660 0.840440 0.62553633E+01 0.59443692E+02 1.635807 1.588780 -1.545672 2.175010 0.991349 3.779748 11.443319 0.425938 1.513235 -0.660437 0.018426 -0.005323 -0.010463 0.021848 0.004151 -0.003971 0.002370 0.009198 0.014497 -0.009571 0.001856 0.007715 1.670643 2.110945 -0.194052 -0.180141 1.488822 0.063776 1.412162 -0.000452 42 H 0.516576 1.246468 18.612102 0.171712 0.774162 0.55916598E+01 0.51147584E+02 1.501803 1.466570 -1.003414 2.428946 0.996749 3.401570 9.775554 0.464222 1.442435 -0.675188 -0.001742 -0.000146 0.019530 0.019609 0.003914 -0.001443 0.005110 -0.001392 0.004408 -0.007180 0.000955 0.006225 1.525016 1.336235 0.028019 0.047414 1.314979 0.077453 1.923835 -0.000014 43 H 3.268153 6.833709 13.567719 0.139726 0.880978 0.65054580E+01 0.61703238E+02 1.618090 1.572513 -1.154783 2.354433 0.995716 3.555927 10.352337 0.453038 1.425416 -0.678269 -0.027753 -0.025768 0.010115 0.039199 0.016617 -0.002032 0.002151 0.010080 0.016624 -0.020467 0.005859 0.014608 1.636343 1.737813 0.315251 -0.155350 1.637996 -0.168614 1.533219 -0.000071 44 H 0.668727 8.570382 10.749150 0.115302 0.870051 0.61964919E+01 0.57633438E+02 1.553821 1.491926 -0.953361 2.418914 0.998487 3.533421 9.942996 0.488875 1.347038 -0.693045 0.006049 0.003139 -0.025032 0.025943 0.008972 -0.000965 -0.000420 -0.003976 0.016042 -0.011877 0.004843 0.007035 1.581595 1.402375 0.067599 -0.188763 1.305835 -0.071909 2.036574 0.000048 45 H 1.288561 9.457853 14.578187 0.124822 0.993758 0.75673251E+01 0.73934100E+02 1.697627 1.651537 -1.066137 2.376919 0.997136 3.604495 10.370278 0.463808 1.351654 -0.692971 0.021301 0.013127 0.020009 0.032038 0.010847 0.003023 -0.002770 0.011982 0.019511 -0.016319 0.006625 0.009693 1.699782 1.680172 0.244126 0.226685 1.680264 0.185239 1.738909 0.000044 46 H -0.117912 8.637808 16.272909 0.179036 0.942703 0.70935841E+01 0.67164967E+02 1.572559 1.545906 -0.744944 2.553842 0.999856 3.051130 8.222715 0.512032 1.263373 -0.715574 0.010842 0.017423 0.009032 0.022421 0.002581 0.000854 0.002400 0.008113 0.015274 -0.007693 0.001689 0.006005 1.565718 1.494877 0.200197 0.131688 1.632180 0.170820 1.570096 -0.000145 47 H 3.283878 8.122090 15.861163 0.193853 0.876493 0.64433653E+01 0.60350835E+02 1.571895 1.530662 -0.898611 2.495818 0.998861 3.142809 8.795117 0.479577 1.363568 -0.692846 -0.023705 0.005193 0.000284 0.024268 -0.000660 -0.001870 0.003279 0.008455 0.005712 -0.006464 0.001250 0.005214 1.583928 2.024459 -0.076805 -0.066937 1.346749 -0.047854 1.380576 -0.000770 48 H 2.673523 6.742593 11.027626 0.182740 0.788238 0.57718866E+01 0.53368520E+02 1.532517 1.501022 -1.144786 2.365087 0.995995 3.469078 10.117280 0.452534 1.463819 -0.670793 -0.020708 0.000652 0.004872 0.021283 0.004752 0.000019 -0.001471 0.009712 0.018368 -0.009972 0.003623 0.006349 1.552519 2.018492 -0.047812 -0.023168 1.313454 0.023028 1.325610 0.000249 49 H 3.893305 6.950337 10.068875 0.177394 0.768072 0.55698657E+01 0.50966675E+02 1.501137 1.470927 -1.052624 2.413050 0.995805 3.389605 9.785615 0.459511 1.456695 -0.672629 0.007390 0.007382 -0.020016 0.022578 0.003298 -0.000999 0.002069 0.006822 0.017776 -0.008082 0.001777 0.006305 1.519618 1.383792 0.061521 -0.157697 1.317830 -0.114050 1.857233 -0.000085 50 H 2.981290 10.024595 12.489622 0.184771 0.840081 0.62520369E+01 0.59404801E+02 1.635435 1.588441 -1.545817 2.175059 0.991350 3.778730 11.439925 0.425946 1.513393 -0.660413 0.018473 -0.005377 0.010467 0.021902 0.004140 0.003993 -0.002359 0.009242 0.014581 -0.009587 0.001830 0.007757 1.670247 2.110401 -0.193984 0.180074 1.488479 -0.063748 1.411863 0.000363 51 H 2.117973 10.358080 11.224548 0.171848 0.773755 0.55879772E+01 0.51106533E+02 1.501432 1.466220 -1.003650 2.428998 0.996748 3.400558 9.772598 0.464205 1.442696 -0.675144 -0.001721 -0.000187 -0.019593 0.019670 0.003890 0.001447 -0.005102 -0.001427 0.004425 -0.007159 0.000941 0.006218 1.524628 1.335916 0.028005 -0.047396 1.314650 -0.077420 1.923317 0.000077 52 H 3.155044 2.277903 3.622169 0.139802 0.880951 0.65052364E+01 0.61701042E+02 1.618090 1.572511 -1.155172 2.354270 0.995718 3.555914 10.352527 0.453024 1.425462 -0.678259 0.027723 0.025788 0.010146 0.039198 0.016595 0.002005 -0.002146 0.010043 0.016586 -0.020431 0.005844 0.014586 1.636341 1.737821 0.315268 0.155354 1.638010 0.168626 1.533193 -0.000014 53 H 0.932670 0.541230 0.803600 0.115394 0.869834 0.61945063E+01 0.57610769E+02 1.553622 1.491734 -0.953571 2.418884 0.998487 3.532881 9.941348 0.488880 1.347123 -0.693029 -0.006046 -0.003155 -0.025044 0.025956 0.008970 0.000957 0.000434 -0.003971 0.016014 -0.011869 0.004830 0.007039 1.581396 1.402197 0.067584 0.188742 1.305679 0.071906 2.036311 0.000046 54 H -1.306170 17.876982 4.632637 0.124854 0.993598 0.75657520E+01 0.73915087E+02 1.697476 1.651394 -1.066088 2.376990 0.997137 3.604090 10.368948 0.463815 1.351700 -0.692963 -0.021300 -0.013131 0.020027 0.032050 0.010832 -0.003036 0.002759 0.011972 0.019526 -0.016305 0.006612 0.009692 1.699622 1.680018 0.244101 -0.226666 1.680106 -0.185222 1.738742 0.000055 55 H 1.719309 0.473804 6.327359 0.179055 0.942758 0.70942624E+01 0.67173635E+02 1.572665 1.546018 -0.744971 2.553814 0.999856 3.051348 8.223696 0.511990 1.263435 -0.715559 -0.010828 -0.017387 0.009066 0.022400 0.002599 -0.000845 -0.002420 0.008130 0.015282 -0.007718 0.001704 0.006013 1.565815 1.494962 0.200203 -0.131680 1.632299 -0.170811 1.570183 -0.000122 56 H 3.139319 0.989521 5.915613 0.193993 0.876154 0.64403619E+01 0.60316426E+02 1.571576 1.530377 -0.898438 2.495974 0.998863 3.142174 8.793241 0.479582 1.363698 -0.692821 0.023685 -0.005159 0.000335 0.024243 -0.000670 0.001891 -0.003282 0.008495 0.005752 -0.006488 0.001238 0.005250 1.583592 2.023948 -0.076765 0.066893 1.346509 0.047844 1.380318 0.000305 57 H 3.749674 2.369019 1.082076 0.182750 0.788132 0.57708490E+01 0.53356165E+02 1.532351 1.500868 -1.144374 2.365304 0.995999 3.468612 10.115434 0.452569 1.463782 -0.670802 0.020697 -0.000684 0.004874 0.021274 0.004746 -0.000012 0.001468 0.009691 0.018357 -0.009958 0.003611 0.006346 1.552343 2.018220 -0.047813 0.023144 1.313332 -0.023015 1.325477 0.000172 58 H 2.529892 2.161274 0.123325 0.177529 0.767574 0.55650921E+01 0.50911939E+02 1.500517 1.470326 -1.051949 2.413493 0.995816 3.388024 9.779900 0.459592 1.456754 -0.672624 -0.007382 -0.007403 -0.020050 0.022612 0.003296 0.000987 -0.002072 0.006810 0.017855 -0.008089 0.001759 0.006330 1.518993 1.383251 0.061486 0.157609 1.317329 0.114011 1.856399 -0.000042 59 H 1.822901 17.310240 2.544072 0.184796 0.839980 0.62510711E+01 0.59393220E+02 1.635303 1.588318 -1.545587 2.175182 0.991353 3.778363 11.438513 0.425963 1.513394 -0.660414 -0.018472 0.005363 0.010462 0.021896 0.004144 -0.003999 0.002360 0.009234 0.014566 -0.009587 0.001828 0.007759 1.670106 2.110196 -0.193962 -0.180052 1.488363 0.063746 1.411760 0.000346 60 H 2.686218 16.976755 1.278998 0.171893 0.773649 0.55870001E+01 0.51095546E+02 1.501323 1.466116 -1.003745 2.428989 0.996749 3.400271 9.771692 0.464208 1.442743 -0.675136 0.001722 0.000175 -0.019602 0.019678 0.003891 -0.001451 0.005104 -0.001426 0.004420 -0.007163 0.000945 0.006219 1.524517 1.335822 0.028002 0.047394 1.314558 0.077412 1.923170 0.000082 61 C 3.426620 10.092021 5.593377 0.213649 29.336724 0.37954726E+03 0.86136421E+04 8.456582 6.637698 0.011977 2.031008 0.999338 25.157635 70.745661 0.619990 0.435312 -1.053886 0.013007 0.012986 -0.062975 0.065602 0.008887 -0.022038 -0.002190 0.008203 0.127152 -0.032750 -0.017228 0.049978 9.544003 7.944836 3.331993 -1.237814 8.195809 -2.057969 12.491364 0.001857 62 C -0.752254 10.811838 6.568041 -0.242761 31.619790 0.48879449E+03 0.11876516E+05 8.743716 7.457940 -0.119303 1.936800 0.997361 30.763320 90.990093 0.590746 0.426720 -1.053856 0.002981 0.019071 -0.002389 0.019450 -0.000025 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-5.257789 21.503441 0.037826 101 O 2.491056 13.545322 9.032946 -0.767394 50.944996 0.87758284E+03 0.23867477E+05 11.089047 9.305541 -0.105690 1.959357 0.996783 32.093816 89.995186 0.608641 0.370021 -1.129394 -0.081596 -0.041994 -0.031101 0.096895 0.006352 0.012717 0.012606 0.109082 0.024096 -0.061007 0.006159 0.054848 12.246277 18.711314 -1.769087 -4.026380 7.260533 1.227230 10.766982 0.074250 102 O -0.060500 14.075617 9.887866 -0.781253 56.166432 0.89085957E+03 0.24419382E+05 11.943436 9.445323 -0.266003 1.901108 0.996896 32.826581 93.654955 0.595011 0.375540 -1.120627 0.026990 0.022561 0.023699 0.042416 0.001351 -0.007845 0.022382 -0.009094 0.030365 -0.021346 -0.007219 0.028564 13.705776 16.149915 3.172560 7.007996 8.452018 3.715979 16.515396 0.089818 103 O 0.950425 6.262593 5.588206 -0.806668 45.838799 0.90439400E+03 0.24824947E+05 10.291397 9.398996 -0.098722 1.943788 0.998019 33.161557 93.944655 0.609171 0.366300 -1.130311 -0.053267 0.033939 -0.048590 0.079688 -0.047646 0.017417 0.018679 -0.005453 0.038583 -0.062749 0.021335 0.041415 10.971965 8.730874 -0.069768 0.478757 9.660788 3.283465 14.524232 0.014223 104 O 0.685430 5.272525 7.857581 -0.775772 49.855895 0.10110287E+04 0.28476309E+05 10.910082 9.974373 -0.305479 1.889966 0.996511 32.849025 93.621543 0.589314 0.369011 -1.130600 -0.021986 0.012984 0.058279 0.063627 0.012726 0.004732 0.018018 0.028197 -0.000765 -0.027945 0.002922 0.025023 11.754825 13.629397 2.923624 -0.376123 10.936385 -1.265805 10.698692 0.049328 105 O 2.982129 6.102046 7.156420 -0.736217 48.170601 0.84754915E+03 0.22807142E+05 10.622512 9.102828 -0.113861 1.976599 0.995692 30.947635 85.783304 0.620842 0.366622 -1.134172 0.071510 0.028957 0.023743 0.080722 0.003590 0.004877 0.010557 0.032541 -0.041990 -0.022507 -0.002157 0.024664 11.884323 18.516668 -3.342581 0.457071 10.358093 0.914503 6.778208 0.035169 106 O 0.600674 14.410925 14.187924 -0.751091 45.893091 0.95272081E+03 0.26496712E+05 10.373780 9.752523 -0.404627 1.867025 0.996062 32.410308 92.450841 0.588275 0.374369 -1.124057 -0.022407 -0.005825 0.068730 0.072525 0.002882 0.001769 0.009721 0.019556 -0.010382 -0.015793 0.003051 0.012742 10.913241 12.320691 2.826671 0.782961 10.660879 0.775628 9.758152 0.048660 107 O 2.907367 15.247371 13.590793 -0.746700 47.066812 0.81096836E+03 0.21572674E+05 10.402182 8.874413 0.021112 2.014476 0.996845 30.962467 85.192902 0.632265 0.364172 -1.136639 0.067630 0.030822 0.029998 0.080148 0.006247 0.006045 0.004296 0.017056 -0.063191 -0.022432 0.000166 0.022266 11.480502 18.411264 -2.772235 0.161634 9.067675 1.882466 6.962566 0.032545 108 O 0.977394 15.446004 11.960518 -0.810194 48.565718 0.81596362E+03 0.21858012E+05 10.724342 8.913046 -0.159436 1.926321 0.997975 32.793750 92.178664 0.626258 0.365101 -1.129726 -0.063886 0.049420 -0.049148 0.094548 -0.037436 0.042311 0.016801 -0.030861 -0.017642 -0.069227 0.022627 0.046600 12.123266 8.042713 0.104058 1.305944 8.959915 4.448376 19.367169 0.044776 109 O 0.415275 13.539855 17.355581 -0.750412 50.604512 0.81731568E+03 0.21862484E+05 11.079928 8.955139 -0.104709 1.966939 0.996462 31.629738 88.302739 0.622315 0.367948 -1.129639 -0.069702 0.011900 -0.033342 0.078177 -0.003739 -0.011163 -0.003342 0.062582 0.078212 -0.044781 0.010786 0.033995 12.855488 7.927361 -0.095800 -0.082609 9.133308 5.258279 21.505795 0.037987 110 O 2.313135 13.789513 18.978496 -0.767324 50.945363 0.87757633E+03 0.23867327E+05 11.089290 9.305628 -0.105924 1.959297 0.996782 32.093287 89.994628 0.608625 0.370031 -1.129383 0.081604 0.042050 -0.031109 0.096929 0.006356 -0.012733 -0.012599 0.109144 0.024259 -0.061060 0.006195 0.054865 12.246733 18.711938 -1.769175 4.026755 7.260701 -1.227355 10.767560 0.074503 111 O 0.042891 13.259217 19.833416 -0.781232 56.171227 0.89093147E+03 0.24421934E+05 11.944262 9.445797 -0.266209 1.901032 0.996896 32.827561 93.659970 0.594985 0.375547 -1.120618 -0.027000 -0.022512 0.023706 0.042400 0.001300 0.007819 -0.022386 -0.009094 0.030348 -0.021303 -0.007266 0.028569 13.706940 16.151330 3.172878 -7.008748 8.452523 -3.716395 16.516967 0.090180 112 O 0.650972 2.849019 15.533756 -0.805905 45.798666 0.90351789E+03 0.24794565E+05 10.285504 9.394801 -0.098962 1.943820 0.998027 33.147925 93.890029 0.609280 0.366328 -1.130304 0.053044 -0.034712 -0.048359 0.079732 -0.047130 -0.016498 -0.018053 -0.004985 0.041649 -0.061984 0.021579 0.040405 10.965218 8.726986 -0.069006 -0.480232 9.654543 -3.279639 14.514126 0.019820 113 O 0.915967 3.839086 17.803131 -0.776547 49.903653 0.10121489E+04 0.28515995E+05 10.917011 9.979659 -0.305365 1.889743 0.996516 32.867516 93.690184 0.589174 0.368993 -1.130604 0.022080 -0.013415 0.058327 0.063793 0.011935 -0.004847 -0.017659 0.029387 0.000176 -0.027803 0.003227 0.024576 11.763492 13.642160 2.927207 0.376542 10.943499 1.264235 10.704818 -0.015896 114 O 3.441068 3.009565 17.101970 -0.737363 48.244703 0.84898041E+03 0.22856061E+05 10.634259 9.110928 -0.160424 1.961380 0.995737 30.972847 85.882133 0.620502 0.366656 -1.134108 -0.071436 -0.029258 0.023919 0.080817 0.003948 -0.004897 -0.011365 0.033138 -0.039813 -0.023118 -0.001652 0.024770 11.899226 18.542955 -3.348465 -0.456971 10.370178 -0.916155 6.784545 -0.036410 115 O 3.821077 5.299313 15.648726 -0.748405 45.865244 0.95193462E+03 0.26470329E+05 10.371819 9.750230 -0.404880 1.866956 0.996092 32.395663 92.411958 0.588166 0.374502 -1.123917 -0.021696 -0.003648 -0.068634 0.072074 0.001664 -0.003051 -0.008728 0.023241 -0.006956 -0.016023 0.002114 0.013909 10.911746 12.320362 2.826945 -0.783169 10.659794 -0.777518 9.755082 -0.006177 116 O 1.305970 6.135759 16.245857 -0.747843 47.127229 0.81213370E+03 0.21611843E+05 10.411280 8.880786 0.019780 2.013792 0.996835 30.984175 85.274077 0.632026 0.364172 -1.136617 0.068094 0.030815 -0.030157 0.080597 0.005993 -0.006142 -0.004354 0.018670 -0.062266 -0.022195 -0.000451 0.022646 11.491699 18.430777 -2.776535 -0.160629 9.076512 -1.885114 6.967809 -0.035248 117 O 4.197797 6.334392 17.876132 -0.809196 48.506645 0.81495439E+03 0.21823948E+05 10.716039 8.908134 -0.159901 1.926428 0.997971 32.773892 92.104231 0.626375 0.365150 -1.129702 -0.063750 0.049880 0.049196 0.094722 -0.036573 -0.041832 -0.016167 -0.030253 -0.017022 -0.067936 0.022120 0.045816 12.112407 8.038033 0.104645 -1.306833 8.952908 -4.442147 19.346279 0.051248 118 O 3.635678 4.428243 12.481069 -0.751335 50.623890 0.81784855E+03 0.21880038E+05 11.081908 8.957727 -0.103659 1.967042 0.996478 31.642375 88.341182 0.622267 0.367921 -1.129673 -0.069403 0.011988 0.033197 0.077862 -0.004169 0.011261 0.003194 0.060775 0.077755 -0.043862 0.010153 0.033709 12.856450 7.928848 -0.095264 0.081118 9.134401 -5.257816 21.506101 0.039551 119 O 0.711738 4.677901 10.858154 -0.768113 50.977659 0.87822785E+03 0.23889411E+05 11.093216 9.308498 -0.105867 1.959110 0.996787 32.106869 90.040115 0.608590 0.369984 -1.129421 0.081820 0.042092 0.031102 0.097127 0.006369 0.012805 0.012918 0.109359 0.023372 -0.061139 0.006009 0.055130 12.251174 18.720652 -1.770340 -4.028523 7.262966 1.228223 10.769905 0.074768 120 O 3.263294 4.147606 10.003234 -0.781388 56.170941 0.89093690E+03 0.24422019E+05 11.943873 9.445610 -0.266510 1.900948 0.996890 32.828117 93.660174 0.595014 0.375530 -1.120635 -0.027071 -0.022531 -0.023652 0.042425 0.001167 -0.007939 0.022631 -0.008630 0.029942 -0.021536 -0.007177 0.028713 13.705906 16.151849 3.173160 7.007933 8.452489 3.716176 16.513380 0.091077 121 O 2.252369 11.960630 14.302894 -0.806591 45.833136 0.90425626E+03 0.24820161E+05 10.290631 9.398328 -0.098607 1.943852 0.998019 33.159315 93.935663 0.609189 0.366303 -1.130311 0.053298 -0.033994 0.048545 0.079705 -0.047609 0.017399 0.018667 -0.005422 0.038498 -0.062693 0.021302 0.041391 10.971555 8.730314 -0.069579 0.479059 9.659886 3.283236 14.524465 0.014228 122 O 2.517364 12.950698 12.033519 -0.775972 49.868194 0.10113227E+04 0.28486712E+05 10.911830 9.975730 -0.305474 1.889894 0.996514 32.853928 93.639537 0.589281 0.369004 -1.130604 0.022007 -0.013021 -0.058220 0.063588 0.012658 0.004717 0.018021 0.028222 -0.000835 -0.027934 0.002960 0.024975 11.757102 13.632020 2.924251 -0.376103 10.938139 -1.265929 10.701147 0.049379 123 O 0.220665 12.121177 12.734680 -0.736213 48.173569 0.84759630E+03 0.22808792E+05 10.623078 9.103150 -0.114039 1.976533 0.995692 30.948396 85.786916 0.620822 0.366628 -1.134164 -0.071521 -0.029010 -0.023741 0.080750 0.003607 0.004894 0.010534 0.032562 -0.042040 -0.022497 -0.002194 0.024691 11.885161 18.518044 -3.342844 0.457062 10.358625 0.914671 6.778814 0.035314 124 O 2.602120 3.812298 5.703176 -0.751080 45.892356 0.95272187E+03 0.26496730E+05 10.373571 9.752485 -0.404529 1.867048 0.996063 32.410304 92.450588 0.588280 0.374365 -1.124061 0.022377 0.005845 -0.068687 0.072476 0.002898 0.001807 0.009725 0.019582 -0.010228 -0.015800 0.003043 0.012757 10.912649 12.320249 2.826612 0.782718 10.660831 0.775181 9.756867 0.048386 125 O 0.295427 2.975852 6.300307 -0.746657 47.062686 0.81089587E+03 0.21570214E+05 10.401503 8.873986 0.021421 2.014586 0.996847 30.961153 85.187600 0.632285 0.364170 -1.136643 -0.067617 -0.030835 -0.029912 0.080110 0.006239 0.006001 0.004312 0.017033 -0.063119 -0.022404 0.000174 0.022230 11.479582 18.409957 -2.772095 0.161656 9.067181 1.882159 6.961607 0.032479 126 O 2.225400 2.777219 7.930582 -0.810321 48.571292 0.81607490E+03 0.21861802E+05 10.725157 8.913702 -0.159404 1.926324 0.997974 32.795456 92.186049 0.626228 0.365105 -1.129719 0.063868 -0.049399 0.049183 0.094543 -0.037420 0.042314 0.016852 -0.030569 -0.017696 -0.069197 0.022632 0.046565 12.123685 8.043125 0.103966 1.305630 8.960864 4.449152 19.367065 0.044509 127 O 2.787519 4.683368 2.535519 -0.750577 50.608685 0.81740707E+03 0.21865531E+05 11.080206 8.955438 -0.104703 1.966913 0.996462 31.631962 88.310041 0.622326 0.367931 -1.129652 0.069734 -0.011866 0.033543 0.078287 -0.003855 -0.010996 -0.003292 0.062615 0.078302 -0.044821 0.010965 0.033856 12.855011 7.927222 -0.095943 -0.082985 9.134037 5.258917 21.503775 0.038621 128 O 0.889659 4.433710 0.912604 -0.767246 50.925414 0.87737568E+03 0.23860284E+05 11.086112 9.304709 -0.105355 1.959505 0.996779 32.090325 89.980597 0.608646 0.370042 -1.129385 -0.081601 -0.042366 0.031464 0.097178 0.006408 -0.012900 -0.012657 0.109234 0.024357 -0.061140 0.006145 0.054995 12.241478 18.704482 -1.767159 4.021860 7.258500 -1.225086 10.761453 0.076084 129 O 3.159903 4.964006 0.057684 -0.781359 56.164639 0.89096017E+03 0.24422810E+05 11.943672 9.446444 -0.266486 1.900955 0.996893 32.827382 93.658280 0.594921 0.375586 -1.120593 0.026782 0.022323 -0.023595 0.042099 0.001046 0.007787 -0.022403 -0.009027 0.029132 -0.021162 -0.007275 0.028438 13.705275 16.144532 3.171643 -7.005828 8.452651 -3.716457 16.518642 0.091577 130 O 2.551822 15.374204 4.357344 -0.806625 45.832668 0.90425418E+03 0.24820044E+05 10.290419 9.398236 -0.098446 1.943895 0.998020 33.159557 93.935669 0.609201 0.366297 -1.130318 -0.053298 0.033958 0.048564 0.079701 -0.047612 -0.017400 -0.018649 -0.005390 0.038566 -0.062696 0.021317 0.041379 10.971040 8.730105 -0.069652 -0.478974 9.659584 -3.282727 14.523430 0.014188 131 O 2.286827 14.384137 2.087969 -0.776010 49.867841 0.10113164E+04 0.28486480E+05 10.911762 9.975693 -0.305451 1.889907 0.996512 32.853853 93.639156 0.589283 0.369003 -1.130604 -0.022001 0.012989 -0.058220 0.063580 0.012640 -0.004696 -0.018021 0.028181 -0.000862 -0.027919 0.002977 0.024942 11.757017 13.631892 2.924178 0.376194 10.938069 1.266021 10.701089 0.049430 132 O -0.238274 15.213658 2.789130 -0.736309 48.174325 0.84761309E+03 0.22809286E+05 10.623005 9.103103 -0.113761 1.976609 0.995693 30.949015 85.787841 0.620840 0.366617 -1.134176 0.071530 0.028975 -0.023746 0.080746 0.003609 -0.004891 -0.010534 0.032591 -0.041982 -0.022494 -0.002201 0.024695 11.885046 18.517896 -3.342846 -0.457044 10.358564 -0.914519 6.778678 0.035375 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.018871 The total net atomic charge of the unit cell is -0.000002 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= 27300 The rms potential error without charges in kcal/mol is= 2.73258 The rms potential error with partial charges in kcal/mol is= 0.80493 The RRMSE value at monopole order= 0.29457 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.80073 The RRMSE value at monopole order with cloud penetration is= 0.29303 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.54546 The RRMSE value at dipole order= 0.19961 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.53928 The RRMSE value at dipole order with cloud penetration= 0.19735 ****************************************************** 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.