308 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.085000 0.000000 0.000000 }, { -2.786474 16.165605 0.000000 }, { 0.000000 0.000000 31.766000 }] Ni 0.677520 6.442640 29.520779 0.951707 Ni 0.196095 10.105766 2.339566 0.995698 Ni 5.014243 1.640162 13.637779 0.951760 Ni 2.709194 14.142641 18.222566 0.995833 Ni 3.621006 9.722965 2.245221 0.951635 Ni 4.102431 6.059839 29.426434 0.995800 Ni -0.715717 14.525443 18.128221 0.951795 Ni 1.589332 2.022964 13.543434 0.995956 Ni -1.393237 8.082802 0.000000 1.079890 Ni 0.000000 0.000000 15.883000 1.079901 Ni 2.149263 8.082802 0.000000 1.008741 Ni 3.542500 0.000000 15.883000 1.008895 H -1.076275 12.413568 0.095298 0.125404 H -2.026805 14.146521 30.708192 0.116172 H -0.720953 12.633420 27.258405 0.109294 H 0.420066 11.012010 28.430570 0.118034 H 2.592594 8.018140 29.304135 0.443965 H 3.886255 9.925681 31.677055 0.440446 H 6.207858 0.764633 28.849881 0.104722 H -0.168529 2.827364 29.583676 0.119940 H 3.520928 1.530883 29.475671 0.113489 H 0.022506 15.607892 28.821292 0.109701 H 0.515321 6.299736 3.141657 0.121851 H 1.865741 5.535103 4.822079 0.109545 H -0.501875 7.190461 7.557131 0.120014 H 5.201341 7.890432 5.879887 0.115715 H -0.305937 4.335615 7.503129 0.113142 H 5.666830 3.216955 9.183551 0.119002 H 1.016085 4.804418 11.896367 0.114006 H 2.056950 5.987740 10.231829 0.110121 H 3.981564 11.834839 15.978298 0.125404 H 4.932094 10.101887 14.825192 0.116172 H 3.626242 11.614987 11.375405 0.109297 H 2.485223 13.236397 12.547570 0.118034 H 3.099169 0.064662 13.421135 0.443971 H -0.980966 14.322726 15.794055 0.440454 H -0.516095 7.318169 12.966881 0.104721 H 5.860292 5.255438 13.700676 0.119940 H 2.170835 6.551920 13.592671 0.113489 H 2.882783 8.640516 12.938292 0.109701 H 5.176442 1.783066 19.024657 0.121851 H 3.826022 2.547699 20.705079 0.109545 H 6.193638 0.892341 23.440131 0.120016 H 0.490422 0.192371 21.762887 0.115716 H 5.997700 3.747187 23.386129 0.113141 H 0.024933 4.865847 25.066551 0.119002 H 4.675678 3.278385 27.779367 0.114007 H 3.634813 2.095062 26.114829 0.110122 H 5.374801 3.752037 31.670702 0.125404 H 6.325331 2.019084 1.057808 0.116172 H 5.019479 3.532185 4.507595 0.109295 H 3.878460 5.153595 3.335430 0.118034 H 1.705932 8.147465 2.461865 0.443961 H 0.412271 6.239924 0.088945 0.440446 H -1.909332 15.400972 2.916119 0.104721 H 4.467055 13.338241 2.182324 0.119940 H 0.777598 14.634722 2.290329 0.113489 H 4.276020 0.557713 2.944708 0.109701 H 3.783205 9.865869 28.624343 0.121852 H 2.432785 10.630502 26.943921 0.109546 H 4.800401 8.975144 24.208869 0.120014 H -0.902815 8.275173 25.886113 0.115715 H 4.604463 11.829990 24.262871 0.113143 H -1.368304 12.948650 22.582449 0.119002 H 3.282441 11.361187 19.869633 0.114007 H 2.241576 10.177865 21.534171 0.110121 H 0.316962 4.330766 15.787702 0.125405 H -0.633568 6.063718 16.940808 0.116172 H 0.672284 4.550618 20.390595 0.109296 H 1.813303 2.929208 19.218430 0.118034 H 1.199357 16.100943 18.344865 0.443971 H 5.279492 1.842879 15.971945 0.440453 H 4.814621 8.847436 18.799119 0.104721 H -1.561766 10.910167 18.065324 0.119940 H 2.127691 9.613685 18.173329 0.113489 H 1.415743 7.525089 18.827708 0.109701 H -0.877916 14.382539 12.741343 0.121850 H 0.472504 13.617906 11.060921 0.109545 H -1.895112 15.273264 8.325869 0.120016 H 3.808104 15.973234 10.003113 0.115716 H -1.699174 12.418418 8.379871 0.113140 H 4.273593 11.299758 6.699449 0.119001 H -0.377152 12.887220 3.986633 0.114007 H 0.663713 14.070543 5.651171 0.110121 C 0.377875 10.397717 31.008699 0.625237 C -0.224263 11.535776 30.263468 -0.022971 C -0.976059 12.473381 30.941355 -0.083780 C -1.571747 13.491814 30.244409 -0.144413 C -1.504528 13.558093 28.853058 0.107648 C -0.769911 12.609172 28.184701 -0.150762 C -0.103859 11.618220 28.884506 -0.093631 C -2.287811 14.678369 28.169771 -0.319041 C -2.041852 14.764047 26.646274 0.702257 C 3.329086 14.358290 28.370850 0.705618 C -1.903435 16.057295 28.742512 0.105671 C 0.007645 0.913357 28.978534 -0.153586 C 0.432432 2.156492 29.406104 -0.088685 C 1.759608 2.402209 29.568428 -0.010918 C 2.635990 1.378926 29.351784 -0.094824 C 2.210470 0.127708 28.951215 -0.142157 C 2.188692 3.805383 29.900065 0.622859 C 5.459252 7.799904 3.261098 0.592883 C -0.805495 7.205010 4.334471 -0.032940 C 0.312934 6.479174 4.026976 -0.087111 C 1.124102 6.023304 5.033958 -0.141451 C 0.834274 6.294887 6.364000 0.110607 C -0.298652 7.006173 6.670225 -0.136655 C -1.119659 7.441028 5.664831 -0.090396 C 1.752081 5.914995 7.521871 -0.324536 C 2.782972 4.862614 7.112407 0.701734 C 2.472049 7.213093 7.944677 0.704777 C 0.995675 5.284536 8.690542 0.100454 C -0.047455 4.439075 8.387495 -0.142879 C 6.379733 3.750420 9.391618 -0.085946 C -0.287477 3.866813 10.705777 -0.026656 C 0.746443 4.712274 11.015496 -0.096772 C 1.374267 5.418711 10.015820 -0.142435 C 6.156939 3.061766 11.772480 0.601469 C 2.527414 13.850690 15.125699 0.625242 C 3.129552 12.712632 14.380468 -0.022982 C 3.881348 11.775027 15.058355 -0.083787 C 4.477036 10.756594 14.361409 -0.144415 C 4.409817 10.690315 12.970058 0.107657 C 3.675200 11.639236 12.301701 -0.150751 C 3.009148 12.630187 13.001506 -0.093625 C 5.193100 9.570038 12.286771 -0.319040 C 4.947141 9.484360 10.763274 0.702259 C -0.423797 9.890117 12.487850 0.705618 C 4.808724 8.191112 12.859512 0.105675 C 5.684118 7.169446 13.095533 -0.153584 C 5.259331 5.926311 13.523104 -0.088686 C 3.932155 5.680594 13.685428 -0.010921 C 3.055773 6.703876 13.468784 -0.094822 C 3.481293 7.955094 13.068215 -0.142154 C 3.503071 4.277419 14.017065 0.622866 C 0.232511 0.282898 19.144098 0.592888 C 6.497258 0.877792 20.217471 -0.032953 C 5.378829 1.603628 19.909976 -0.087120 C 4.567661 2.059498 20.916958 -0.141453 C 4.857489 1.787916 22.247000 0.110618 C 5.990415 1.076629 22.553225 -0.136643 C 6.811422 0.641775 21.547831 -0.090389 C 3.939682 2.167808 23.404871 -0.324537 C 2.908791 3.220189 22.995407 0.701733 C 3.219714 0.869710 23.827677 0.704778 C 4.696088 2.798266 24.573542 0.100446 C 5.739218 3.643727 24.270495 -0.142890 C -0.687970 4.332382 25.274618 -0.085951 C 5.979240 4.215990 26.588777 -0.026649 C 4.945320 3.370529 26.898496 -0.096762 C 4.317496 2.664092 25.898820 -0.142432 C -0.465176 5.021037 27.655480 0.601463 C 3.920651 5.767888 0.757301 0.625236 C 4.522789 4.629829 1.502532 -0.022972 C 5.274585 3.692224 0.824645 -0.083782 C 5.870273 2.673791 1.521591 -0.144414 C 5.803054 2.607512 2.912942 0.107648 C 5.068437 3.556433 3.581299 -0.150760 C 4.402385 4.547385 2.881494 -0.093629 C 6.586337 1.487236 3.596229 -0.319041 C 6.340378 1.401558 5.119726 0.702257 C 0.969440 1.807315 3.395150 0.705618 C 6.201961 0.108310 3.023488 0.105669 C 4.290881 15.252248 2.787466 -0.153586 C 3.866094 14.009113 2.359896 -0.088685 C 2.538918 13.763396 2.197572 -0.010919 C 1.662536 14.786679 2.414216 -0.094825 C 2.088056 16.037897 2.814785 -0.142158 C 2.109834 12.360222 1.865935 0.622855 C -1.160726 8.365701 28.504902 0.592884 C 5.104021 8.960595 27.431529 -0.032943 C 3.985592 9.686431 27.739024 -0.087109 C 3.174424 10.142301 26.732042 -0.141451 C 3.464252 9.870718 25.402000 0.110607 C 4.597178 9.159432 25.095775 -0.136655 C 5.418185 8.724577 26.101169 -0.090396 C 2.546445 10.250610 24.244129 -0.324537 C 1.515554 11.302991 24.653593 0.701735 C 1.826477 8.952512 23.821323 0.704777 C 3.302851 10.881069 23.075458 0.100455 C 4.345981 11.726530 23.378505 -0.142878 C -2.081207 12.415185 22.374382 -0.085946 C 4.586003 12.298792 21.060223 -0.026657 C 3.552083 11.453331 20.750504 -0.096772 C 2.924259 10.746894 21.750180 -0.142434 C -1.858413 13.103839 19.993520 0.601468 C 1.771112 2.314915 16.640301 0.625244 C 1.168974 3.452973 17.385532 -0.022980 C 0.417178 4.390578 16.707645 -0.083784 C -0.178510 5.409011 17.404591 -0.144414 C -0.111291 5.475290 18.795942 0.107655 C 0.623326 4.526369 19.464299 -0.150754 C 1.289378 3.535418 18.764494 -0.093629 C -0.894574 6.595567 19.479229 -0.319040 C -0.648615 6.681245 21.002726 0.702259 C 4.722323 6.275488 19.278150 0.705618 C -0.510198 7.974493 18.906488 0.105676 C -1.385592 8.996159 18.670466 -0.153584 C -0.960805 10.239294 18.242896 -0.088687 C 0.366371 10.485011 18.080572 -0.010922 C 1.242753 9.461729 18.297216 -0.094822 C 0.817233 8.210511 18.697785 -0.142153 C 0.795455 11.888186 17.748935 0.622866 C 4.066015 15.882707 12.621902 0.592887 C -2.198732 15.287813 11.548529 -0.032952 C -1.080303 14.561977 11.856024 -0.087121 C -0.269135 14.106107 10.849042 -0.141454 C -0.558963 14.377689 9.519000 0.110618 C -1.691889 15.088976 9.212775 -0.136643 C -2.512896 15.523830 10.218169 -0.090388 C 0.358844 13.997797 8.361129 -0.324537 C 1.389735 12.945416 8.770593 0.701733 C 1.078812 15.295895 7.938323 0.704778 C -0.397562 13.367339 7.192458 0.100446 C -1.440692 12.521878 7.495505 -0.142890 C 4.986496 11.833223 6.491382 -0.085951 C -1.680714 11.949615 5.177223 -0.026648 C -0.646794 12.795076 4.867504 -0.096761 C -0.018970 13.501513 5.867180 -0.142432 C 4.763702 11.144568 4.110520 0.601458 O 1.410944 9.883489 30.643072 -0.488876 O -0.297486 9.967065 0.241422 -0.631682 O 1.349362 4.601378 30.325730 -0.578379 O 3.378888 4.085372 29.687551 -0.560754 O -1.029674 8.127420 2.181054 -0.648966 O 4.281877 8.025091 3.458682 -0.491975 O 4.991422 2.712589 11.631439 -0.508873 O -0.284941 2.734089 12.805828 -0.612446 O 2.511278 7.330779 29.728846 -0.932448 O 3.955938 9.143266 0.243645 -0.912426 O 1.494345 14.364918 14.760072 -0.488886 O 3.202775 14.281342 16.124422 -0.631732 O 4.342401 3.481425 14.442730 -0.578393 O 2.312875 3.997431 13.804551 -0.560772 O 3.934963 16.120988 18.064054 -0.649002 O 1.409886 0.057711 19.341682 -0.491989 O 0.700341 5.370214 27.514439 -0.508883 O 5.976704 5.348714 28.688828 -0.612413 O 3.180485 0.752024 13.845846 -0.932496 O -1.050649 15.105141 16.126645 -0.912484 O 2.887582 6.282116 1.122928 -0.488870 O 4.596012 6.198540 31.524578 -0.631700 O 2.949164 11.564227 1.440270 -0.578370 O 0.919638 12.080233 2.078449 -0.560730 O 5.328200 8.038185 29.584946 -0.648982 O 0.016649 8.140514 28.307318 -0.491985 O -0.692896 13.453016 20.134561 -0.508879 O 4.583467 13.431516 18.960172 -0.612438 O 1.787248 8.834826 2.037154 -0.932399 O 0.342588 7.022339 31.522355 -0.912437 O 2.804181 1.800687 17.005928 -0.488890 O 1.095751 1.884263 15.641578 -0.631738 O -0.043875 12.684180 17.323270 -0.578395 O 1.985651 12.168174 17.961449 -0.560762 O 0.363563 0.044617 13.701946 -0.649008 O 2.888640 16.107894 12.424318 -0.491982 O 3.598185 10.795391 4.251561 -0.508869 O -1.678178 10.816891 3.077172 -0.612391 O 1.118041 15.413581 17.920154 -0.932492 O 5.349175 1.060464 15.639355 -0.912479 F 4.601140 13.678365 25.999836 -0.211110 F -0.763249 14.855868 26.387063 -0.194434 F -2.608317 15.822571 26.105616 -0.199693 F 3.086865 13.067143 28.107827 -0.212624 F 2.539281 15.072487 27.586865 -0.198261 F 2.949458 14.575394 29.624019 -0.197418 F 3.678437 5.356312 6.260443 -0.209066 F 2.235058 3.815891 6.522830 -0.194194 F 3.447484 4.398499 8.163227 -0.199326 F 3.519021 6.984026 8.689589 -0.197809 F 1.677339 8.013290 8.629552 -0.197529 F 2.868966 7.902718 6.876704 -0.206775 F -1.695851 10.570042 10.116836 -0.211107 F 3.668538 9.392540 10.504063 -0.194433 F 5.513606 8.425837 10.222616 -0.199691 F -0.181576 11.181264 12.224827 -0.212626 F 0.366008 9.175921 11.703865 -0.198257 F -0.044169 9.673013 13.741019 -0.197422 F 2.013326 2.726491 22.143443 -0.209070 F 3.456705 4.266911 22.405830 -0.194194 F 2.244279 3.684303 24.046227 -0.199321 F 2.172742 1.098776 24.572589 -0.197805 F 4.014424 0.069512 24.512552 -0.197527 F 2.822797 0.180085 22.759704 -0.206781 F -0.302614 2.487240 5.766164 -0.211109 F 5.061775 1.309737 5.378937 -0.194434 F 6.906843 0.343034 5.660384 -0.199693 F 1.211661 3.098462 3.658173 -0.212624 F 1.759245 1.093118 4.179135 -0.198260 F 1.349068 1.590211 2.141981 -0.197419 F 0.620089 10.809293 25.505557 -0.209066 F 2.063468 12.349714 25.243170 -0.194194 F 0.851042 11.767106 23.602773 -0.199326 F 0.779505 9.181579 23.076411 -0.197809 F 2.621187 8.152315 23.136448 -0.197529 F 1.429560 8.262887 24.889296 -0.206776 F 5.994377 5.595563 21.649164 -0.211108 F 0.629988 6.773065 21.261937 -0.194433 F -1.215080 7.739768 21.543384 -0.199691 F 4.480102 4.984341 19.541173 -0.212626 F 3.932518 6.989684 20.062135 -0.198258 F 4.342695 6.492592 18.024981 -0.197421 F 2.285200 13.439114 9.622557 -0.209070 F 0.841821 11.898694 9.360170 -0.194194 F 2.054247 12.481302 7.719773 -0.199321 F 2.125784 15.066829 7.193411 -0.197806 F 0.284102 16.096093 7.253448 -0.197527 F 1.475729 15.985520 9.006296 -0.206781 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 0.677520 6.442640 29.520779 0.951707 87.291240 0.18859604E+04 0.59532374E+05 16.013270 14.087677 0.443496 2.041476 0.995921 43.572289 114.654407 0.491709 0.394619 -1.159355 0.005975 -0.005746 0.024118 0.025502 0.039176 0.021089 -0.011724 0.003862 0.043626 -0.054272 0.018754 0.035517 18.559281 19.811569 -0.137874 5.728602 18.997161 3.357018 16.869114 1.795839 2 Ni 0.196095 10.105766 2.339566 0.995698 85.990219 0.18770449E+04 0.58933847E+05 14.839041 13.258936 0.581000 2.096486 0.996994 42.075126 108.920219 0.555446 0.351216 -1.198625 -0.032787 -0.012818 0.004393 0.035477 -0.031822 0.026303 0.031771 -0.015353 0.164335 -0.072950 0.004348 0.068601 16.584038 19.674168 0.199804 -3.140440 16.595049 1.301336 13.482898 1.746369 3 Ni 5.014243 1.640162 13.637779 0.951760 87.290289 0.18859320E+04 0.59531092E+05 16.012896 14.087363 0.443552 2.041503 0.995921 43.571455 114.650821 0.491726 0.394607 -1.159367 -0.005979 0.005747 0.024118 0.025504 0.039185 -0.021086 0.011727 0.003873 0.043636 -0.054280 0.018759 0.035521 18.558821 19.810945 -0.137846 -5.728443 18.996775 -3.356935 16.868743 1.795875 4 Ni 2.709194 14.142641 18.222566 0.995833 85.980532 0.18767704E+04 0.58922775E+05 14.837597 13.257684 0.581283 2.096599 0.996992 42.073216 108.911204 0.555493 0.351201 -1.198644 0.032788 0.012829 0.004394 0.035482 -0.031836 -0.026299 -0.031743 -0.015360 0.164376 -0.072955 0.004359 0.068596 16.582374 19.672032 0.199679 3.140106 16.593482 -1.301178 13.481607 1.746449 5 Ni 3.621006 9.722965 2.245221 0.951635 87.292288 0.18859935E+04 0.59533934E+05 16.013783 14.088119 0.443389 2.041429 0.995922 43.573361 114.659298 0.491682 0.394636 -1.159337 -0.005973 0.005749 -0.024118 0.025503 0.039172 0.021085 -0.011726 0.003871 0.043625 -0.054267 0.018755 0.035512 18.559890 19.812269 -0.137919 5.728779 18.997750 3.357158 16.869651 1.795808 6 Ni 4.102431 6.059839 29.426434 0.995800 85.984243 0.18768742E+04 0.58926924E+05 14.838094 13.258109 0.581248 2.096575 0.996993 42.074070 108.914698 0.555480 0.351204 -1.198640 0.032805 0.012810 -0.004378 0.035488 -0.031826 0.026262 0.031797 -0.015375 0.164314 -0.072944 0.004346 0.068598 16.582954 19.672802 0.199733 -3.140228 16.594029 1.301221 13.482031 1.746436 7 Ni -0.715717 14.525443 18.128221 0.951795 87.290177 0.18859290E+04 0.59530791E+05 16.012598 14.087121 0.443642 2.041538 0.995921 43.570844 114.647866 0.491744 0.394594 -1.159380 0.005980 -0.005747 -0.024118 0.025505 0.039183 -0.021087 0.011726 0.003874 0.043632 -0.054278 0.018757 0.035522 18.558458 19.810606 -0.137863 -5.728300 18.996367 -3.356821 16.868401 1.795896 8 Ni 1.589332 2.022964 13.543434 0.995956 85.971748 0.18765272E+04 0.58913010E+05 14.836381 13.256649 0.581506 2.096689 0.996992 42.071295 108.902923 0.555528 0.351191 -1.198656 -0.032786 -0.012825 -0.004392 0.035478 -0.031830 -0.026309 -0.031763 -0.015358 0.164360 -0.072960 0.004354 0.068605 16.580959 19.670240 0.199629 3.139791 16.592142 -1.301019 13.480496 1.746536 9 Ni -1.393237 8.082802 0.000000 1.079890 75.296057 0.15449367E+04 0.46429139E+05 14.626423 12.901782 0.419092 2.069579 0.994830 40.820434 105.054768 0.504436 0.404036 -1.151704 0.000001 -0.000001 0.000000 0.000001 0.000906 0.019882 0.025282 0.042999 -0.001143 -0.040078 0.002923 0.037155 16.908784 18.304252 0.137165 -0.237402 15.304777 1.583779 17.117322 1.827821 10 Ni 0.000000 0.000000 15.883000 1.079901 75.295163 0.15449075E+04 0.46428059E+05 14.626340 12.901680 0.419056 2.069572 0.994829 40.820384 105.054542 0.504437 0.404037 -1.151703 0.000001 0.000001 -0.000002 0.000002 0.000902 -0.019883 -0.025279 0.042990 -0.001154 -0.040074 0.002923 0.037151 16.908709 18.304217 0.137134 0.237436 15.304698 -1.583715 17.117211 1.827809 11 Ni 2.149263 8.082802 0.000000 1.008741 74.615634 0.16160336E+04 0.49078689E+05 14.551200 13.143267 0.550410 2.102497 0.992822 41.693258 107.605021 0.503125 0.400855 -1.154839 -0.000002 -0.000000 -0.000002 0.000003 0.024836 -0.000499 0.017919 0.013499 0.063106 -0.039844 0.008746 0.031098 16.813970 19.458743 0.037215 3.450133 15.692918 2.708626 15.290249 1.809467 12 Ni 3.542500 0.000000 15.883000 1.008895 74.616546 0.16160486E+04 0.49078708E+05 14.550634 13.142788 0.550696 2.102615 0.992819 41.691109 107.595060 0.503171 0.400822 -1.154876 -0.000001 0.000001 -0.000002 0.000002 0.024847 0.000497 -0.017922 0.013502 0.063119 -0.039857 0.008749 0.031108 16.813274 19.457909 0.037239 -3.449969 15.692299 -2.708434 15.289614 1.809546 13 H -1.076275 12.413568 0.095298 0.125404 0.923716 0.64387964E+01 0.60702540E+02 1.648420 1.545124 -1.078642 2.381833 0.996468 3.534570 10.143249 0.467252 1.390443 -0.684871 -0.007130 -0.003236 0.039131 0.039906 -0.006961 -0.004760 0.000419 -0.008028 0.036823 -0.014749 0.001270 0.013478 1.698437 1.370759 -0.065495 -0.057762 1.405423 -0.103221 2.319130 -0.000019 14 H -2.026805 14.146521 30.708192 0.116172 1.000938 0.74942660E+01 0.72710477E+02 1.677482 1.621950 -1.051522 2.383736 0.997511 3.519758 9.941915 0.479580 1.316368 -0.700758 -0.015977 0.024806 0.023860 0.037946 -0.008558 -0.003719 0.005082 -0.013398 0.027659 -0.015532 0.001395 0.014137 1.684155 1.560265 -0.341912 -0.157442 1.835974 0.181312 1.656225 0.000027 15 H -0.720953 12.633420 27.258405 0.109294 1.021246 0.76979488E+01 0.76059443E+02 1.764725 1.691404 -1.326466 2.243284 0.994490 3.896309 11.531718 0.444813 1.393641 -0.682930 0.004005 -0.004916 -0.036528 0.037074 -0.005533 -0.001916 0.002851 -0.003747 0.031308 -0.011060 -0.000459 0.011519 1.781663 1.467540 -0.117436 -0.018342 1.570970 -0.065183 2.306480 0.000024 16 H 0.420066 11.012010 28.430570 0.118034 0.884411 0.62486402E+01 0.58633154E+02 1.615473 1.533454 -1.081822 2.375529 0.996075 3.603793 10.411942 0.462552 1.411196 -0.680440 0.023491 -0.024319 -0.021354 0.039990 -0.011515 -0.006034 0.002515 -0.000699 0.012030 -0.013931 0.000488 0.013443 1.652024 1.634179 -0.327029 -0.241487 1.742920 0.222986 1.578972 0.000122 17 H 2.592594 8.018140 29.304135 0.443965 0.326188 0.19191680E+01 0.13985306E+02 0.989570 0.982818 -1.474988 2.386482 0.999436 2.333499 6.821550 0.445331 1.887401 -0.606529 -0.000284 0.023965 -0.012914 0.027224 -0.000170 0.004242 -0.003298 -0.006649 0.002060 -0.006544 0.000411 0.006133 1.000323 0.963243 0.029018 -0.029988 1.072537 -0.097101 0.965190 0.002513 18 H 3.886255 9.925681 31.677055 0.440446 0.380627 0.23521233E+01 0.17967017E+02 1.084688 1.078488 -1.452949 2.400137 0.998591 2.369933 7.006743 0.432403 1.854392 -0.611501 -0.000852 0.027858 -0.015300 0.031794 0.001368 -0.000102 -0.006934 -0.011159 0.002035 -0.006269 -0.004074 0.010343 1.098371 1.032694 -0.022048 -0.002469 1.194454 -0.044163 1.067964 0.001872 19 H 6.207858 0.764633 28.849881 0.104722 0.958192 0.69484423E+01 0.66297242E+02 1.635291 1.564525 -1.021910 2.387005 0.997827 3.587574 10.121224 0.485948 1.321017 -0.698610 -0.036167 0.000076 -0.004438 0.036438 -0.004243 -0.000705 0.005557 0.014044 -0.035704 -0.014283 -0.000063 0.014347 1.647075 2.118395 0.128480 0.122180 1.523422 0.063548 1.299409 0.000066 20 H -0.168529 2.827364 29.583676 0.119940 0.892001 0.61699163E+01 0.57479359E+02 1.601380 1.505982 -0.981836 2.422111 0.997789 3.494615 9.928809 0.476960 1.378452 -0.687207 -0.025510 0.027756 0.007898 0.038517 -0.005914 -0.003220 0.002979 0.009790 -0.033028 -0.011888 -0.002000 0.013887 1.643611 1.689976 -0.381208 -0.082369 1.872002 0.148129 1.368855 -0.000104 21 H 3.520928 1.530883 29.475671 0.113489 0.928209 0.64371830E+01 0.59766794E+02 1.562499 1.476584 -0.770926 2.516243 0.999845 3.270645 8.862591 0.519386 1.270140 -0.711288 0.036193 0.006119 0.004584 0.036992 -0.000950 0.003165 0.004081 0.015663 -0.035436 -0.013676 -0.000461 0.014137 1.585246 2.085667 0.149214 0.073236 1.396622 0.039666 1.273449 0.000191 22 H 0.022506 15.607892 28.821292 0.109701 1.038880 0.77066240E+01 0.75942093E+02 1.765233 1.677191 -1.348379 2.237681 0.993417 3.825575 11.198756 0.454104 1.368776 -0.688039 0.023794 -0.024389 -0.003807 0.034285 -0.003843 0.003613 0.004388 0.001419 -0.032268 -0.012990 0.003704 0.009286 1.793730 1.902831 -0.382677 -0.069687 2.101285 0.116967 1.377073 0.000025 23 H 0.515321 6.299736 3.141657 0.121851 0.909739 0.64359634E+01 0.60353703E+02 1.603713 1.524953 -0.839640 2.493905 0.998928 3.403551 9.576823 0.482042 1.354972 -0.692913 0.008527 -0.008639 -0.038657 0.040518 -0.006010 -0.000247 0.004093 0.005358 0.037274 -0.013224 -0.000076 0.013301 1.642784 1.418685 -0.037523 -0.141792 1.388734 0.060219 2.120932 0.000024 24 H 1.865741 5.535103 4.822079 0.109545 0.917579 0.65785312E+01 0.62695434E+02 1.666217 1.581539 -1.241356 2.291336 0.994709 3.778354 11.098117 0.450751 1.425812 -0.676874 0.027694 -0.018065 -0.015861 0.036672 -0.009731 -0.005415 0.004504 0.008800 0.017980 -0.013717 -0.000175 0.013893 1.698295 1.980384 -0.392093 -0.097261 1.582508 0.078285 1.531994 0.000010 25 H -0.501875 7.190461 7.557131 0.120014 0.991658 0.73408383E+01 0.71449110E+02 1.720229 1.645665 -1.202228 2.318089 0.995132 3.654174 10.624110 0.454869 1.383467 -0.686343 -0.011942 0.009554 0.034637 0.037863 -0.010172 -0.004699 0.003226 0.006968 0.028342 -0.015476 0.001788 0.013688 1.740674 1.541003 -0.086703 -0.120169 1.427421 0.131715 2.253597 0.000010 26 H 5.201341 7.890432 5.879887 0.115715 0.952561 0.68722560E+01 0.65727460E+02 1.666574 1.585677 -1.073935 2.374928 0.997034 3.589408 10.310515 0.466764 1.372022 -0.688470 -0.031501 0.018261 0.010534 0.037904 -0.012039 -0.000172 0.003230 0.001267 0.012330 -0.014381 0.003538 0.010844 1.685796 2.019817 -0.339746 -0.167889 1.551662 0.051564 1.485909 0.000090 27 H -0.305937 4.335615 7.503129 0.113142 0.998202 0.73038882E+01 0.71280026E+02 1.747056 1.654352 -1.287560 2.269480 0.993834 3.818516 11.260725 0.446642 1.405184 -0.680989 -0.012904 -0.007015 -0.034180 0.037202 0.009344 0.005551 0.001132 0.010635 0.029239 -0.015760 0.002167 0.013593 1.786427 1.514479 0.094915 0.202763 1.485267 0.052898 2.359534 0.000021 28 H 5.666830 3.216955 9.183551 0.119002 1.003861 0.73265185E+01 0.70741992E+02 1.689764 1.610313 -1.004128 2.412101 0.997902 3.474288 9.817168 0.477939 1.327254 -0.698722 -0.032461 -0.021016 -0.009827 0.039900 0.011694 0.004386 0.002006 0.002431 0.008615 -0.013329 0.000798 0.012531 1.699148 1.895381 0.393326 0.153326 1.678208 0.045709 1.523856 0.000131 29 H 1.016085 4.804418 11.896367 0.114006 0.955783 0.67185289E+01 0.64154409E+02 1.689688 1.579338 -1.245863 2.286006 0.994921 3.752327 10.913477 0.460730 1.392217 -0.683184 0.009837 0.005035 0.034230 0.035970 0.009764 -0.003411 0.003322 0.004478 0.025974 -0.015279 0.005602 0.009677 1.738378 1.516072 0.061272 0.281826 1.389831 0.026729 2.309231 0.000123 30 H 2.056950 5.987740 10.231829 0.110121 0.977765 0.72149818E+01 0.69719771E+02 1.681871 1.614042 -1.080955 2.364651 0.997041 3.633995 10.428697 0.468123 1.354022 -0.692038 0.027955 0.020257 0.014994 0.037638 0.008025 0.006111 0.002431 0.004646 0.009461 -0.010203 -0.001412 0.011616 1.690349 1.815655 0.445474 0.099054 1.676956 0.065665 1.578436 0.000006 31 H 3.981564 11.834839 15.978298 0.125404 0.923704 0.64386941E+01 0.60701299E+02 1.648403 1.545110 -1.078612 2.381848 0.996468 3.534535 10.143106 0.467255 1.390439 -0.684872 0.007129 0.003235 0.039131 0.039906 -0.006961 0.004760 -0.000419 -0.008028 0.036822 -0.014748 0.001270 0.013478 1.698420 1.370747 -0.065494 0.057761 1.405410 0.103219 2.319103 -0.000019 32 H 4.932094 10.101887 14.825192 0.116172 1.000940 0.74942903E+01 0.72710766E+02 1.677484 1.621952 -1.051528 2.383733 0.997511 3.519763 9.941930 0.479580 1.316367 -0.700759 0.015976 -0.024807 0.023860 0.037946 -0.008558 0.003719 -0.005082 -0.013397 0.027658 -0.015532 0.001395 0.014137 1.684157 1.560267 -0.341913 0.157442 1.835976 -0.181312 1.656227 0.000027 33 H 3.626242 11.614987 11.375405 0.109297 1.021241 0.76978905E+01 0.76058737E+02 1.764719 1.691399 -1.326468 2.243284 0.994490 3.896293 11.531668 0.444813 1.393643 -0.682930 -0.004005 0.004915 -0.036529 0.037075 -0.005532 0.001916 -0.002851 -0.003747 0.031309 -0.011060 -0.000459 0.011519 1.781658 1.467536 -0.117435 0.018342 1.570965 0.065183 2.306474 0.000024 34 H 2.485223 13.236397 12.547570 0.118034 0.884406 0.62485872E+01 0.58632516E+02 1.615465 1.533447 -1.081811 2.375535 0.996075 3.603773 10.411862 0.462554 1.411195 -0.680441 -0.023491 0.024319 -0.021355 0.039991 -0.011515 0.006034 -0.002515 -0.000699 0.012030 -0.013931 0.000488 0.013442 1.652015 1.634170 -0.327027 0.241486 1.742911 -0.222985 1.578964 0.000122 35 H 3.099169 0.064662 13.421135 0.443971 0.326177 0.19190937E+01 0.13984643E+02 0.989555 0.982803 -1.475000 2.386483 0.999436 2.333462 6.821436 0.445331 1.887419 -0.606527 0.000284 -0.023965 -0.012915 0.027225 -0.000170 -0.004242 0.003298 -0.006649 0.002059 -0.006545 0.000412 0.006133 1.000308 0.963230 0.029017 0.029987 1.072518 0.097096 0.965175 0.002513 36 H -0.980966 14.322726 15.794055 0.440454 0.380607 0.23519662E+01 0.17965542E+02 1.084658 1.078459 -1.452950 2.400147 0.998591 2.369867 7.006525 0.432404 1.854416 -0.611498 0.000852 -0.027858 -0.015302 0.031796 0.001367 0.000102 0.006934 -0.011158 0.002034 -0.006268 -0.004074 0.010343 1.098340 1.032669 -0.022046 0.002470 1.194415 0.044158 1.067936 0.001871 37 H -0.516095 7.318169 12.966881 0.104721 0.958193 0.69484552E+01 0.66297388E+02 1.635292 1.564525 -1.021913 2.387004 0.997827 3.587577 10.121230 0.485948 1.321016 -0.698611 0.036167 -0.000076 -0.004439 0.036438 -0.004243 0.000705 -0.005556 0.014044 -0.035705 -0.014283 -0.000063 0.014347 1.647076 2.118397 0.128479 -0.122180 1.523422 -0.063548 1.299409 0.000066 38 H 5.860292 5.255438 13.700676 0.119940 0.891997 0.61698859E+01 0.57478986E+02 1.601374 1.505977 -0.981822 2.422118 0.997790 3.494602 9.928753 0.476961 1.378450 -0.687207 0.025510 -0.027757 0.007898 0.038517 -0.005914 0.003220 -0.002979 0.009790 -0.033029 -0.011888 -0.001999 0.013887 1.643605 1.689969 -0.381206 0.082369 1.871995 -0.148128 1.368850 -0.000104 39 H 2.170835 6.551920 13.592671 0.113489 0.928209 0.64371833E+01 0.59766790E+02 1.562498 1.476583 -0.770924 2.516244 0.999845 3.270644 8.862584 0.519387 1.270139 -0.711288 -0.036193 -0.006120 0.004583 0.036992 -0.000950 -0.003165 -0.004081 0.015663 -0.035437 -0.013677 -0.000460 0.014137 1.585246 2.085667 0.149213 -0.073236 1.396621 -0.039666 1.273448 0.000191 40 H 2.882783 8.640516 12.938292 0.109701 1.038883 0.77066554E+01 0.75942480E+02 1.765236 1.677195 -1.348384 2.237678 0.993417 3.825582 11.198783 0.454104 1.368775 -0.688039 -0.023793 0.024389 -0.003808 0.034285 -0.003843 -0.003613 -0.004388 0.001419 -0.032269 -0.012990 0.003704 0.009286 1.793734 1.902835 -0.382678 0.069687 2.101290 -0.116967 1.377076 0.000025 41 H 5.176442 1.783066 19.024657 0.121851 0.909727 0.64358545E+01 0.60352370E+02 1.603694 1.524936 -0.839608 2.493921 0.998928 3.403514 9.576665 0.482047 1.354966 -0.692914 -0.008527 0.008639 -0.038657 0.040518 -0.006011 0.000247 -0.004093 0.005358 0.037275 -0.013225 -0.000076 0.013301 1.642764 1.418670 -0.037522 0.141789 1.388719 -0.060218 2.120902 0.000024 42 H 3.826022 2.547699 20.705079 0.109545 0.917580 0.65785438E+01 0.62695570E+02 1.666217 1.581539 -1.241357 2.291335 0.994709 3.778355 11.098113 0.450752 1.425810 -0.676875 -0.027693 0.018065 -0.015860 0.036672 -0.009731 0.005415 -0.004504 0.008800 0.017980 -0.013717 -0.000175 0.013893 1.698295 1.980384 -0.392093 0.097261 1.582508 -0.078285 1.531994 0.000010 43 H 6.193638 0.892341 23.440131 0.120016 0.991654 0.73408040E+01 0.71448712E+02 1.720227 1.645663 -1.202234 2.318088 0.995132 3.654165 10.624088 0.454868 1.383469 -0.686343 0.011942 -0.009554 0.034637 0.037863 -0.010172 0.004699 -0.003226 0.006967 0.028343 -0.015476 0.001788 0.013688 1.740672 1.541001 -0.086702 0.120169 1.427419 -0.131716 2.253596 0.000010 44 H 0.490422 0.192371 21.762887 0.115716 0.952553 0.68721778E+01 0.65726497E+02 1.666562 1.585666 -1.073916 2.374938 0.997034 3.589381 10.310406 0.466766 1.372020 -0.688471 0.031501 -0.018260 0.010535 0.037904 -0.012039 0.000171 -0.003230 0.001267 0.012331 -0.014382 0.003538 0.010844 1.685784 2.019802 -0.339742 0.167887 1.551651 -0.051564 1.485899 0.000090 45 H 5.997700 3.747187 23.386129 0.113141 0.998206 0.73039331E+01 0.71280556E+02 1.747060 1.654356 -1.287557 2.269481 0.993834 3.818526 11.260753 0.446642 1.405181 -0.680989 0.012904 0.007015 -0.034180 0.037202 0.009344 -0.005551 -0.001132 0.010634 0.029238 -0.015760 0.002167 0.013593 1.786430 1.514482 0.094916 -0.202763 1.485270 -0.052898 2.359538 0.000022 46 H 0.024933 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1.690348 1.815654 0.445474 -0.099054 1.676955 -0.065665 1.578435 0.000006 49 H 5.374801 3.752037 31.670702 0.125404 0.923712 0.64387654E+01 0.60702162E+02 1.648415 1.545119 -1.078630 2.381838 0.996468 3.534559 10.143203 0.467253 1.390441 -0.684872 0.007130 0.003236 -0.039131 0.039906 -0.006961 -0.004760 0.000419 -0.008027 0.036823 -0.014748 0.001270 0.013478 1.698432 1.370755 -0.065495 -0.057762 1.405419 -0.103221 2.319122 -0.000019 50 H 6.325331 2.019084 1.057808 0.116172 1.000939 0.74942727E+01 0.72710545E+02 1.677481 1.621950 -1.051523 2.383735 0.997511 3.519758 9.941909 0.479580 1.316366 -0.700759 0.015977 -0.024806 -0.023860 0.037946 -0.008558 -0.003719 0.005082 -0.013398 0.027659 -0.015532 0.001395 0.014137 1.684154 1.560265 -0.341912 -0.157442 1.835974 0.181312 1.656224 0.000027 51 H 5.019479 3.532185 4.507595 0.109295 1.021243 0.76979178E+01 0.76059074E+02 1.764722 1.691402 -1.326465 2.243285 0.994490 3.896302 11.531699 0.444812 1.393643 -0.682930 -0.004005 0.004916 0.036528 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0.113489 0.928213 0.64372248E+01 0.59767298E+02 1.562506 1.476590 -0.770932 2.516240 0.999845 3.270658 8.862644 0.519384 1.270142 -0.711287 -0.036193 -0.006119 -0.004583 0.036992 -0.000951 0.003165 0.004081 0.015664 -0.035435 -0.013676 -0.000461 0.014137 1.585253 2.085678 0.149215 0.073236 1.396628 0.039667 1.273454 0.000191 58 H 4.276020 0.557713 2.944708 0.109701 1.038880 0.77066222E+01 0.75942073E+02 1.765233 1.677191 -1.348379 2.237681 0.993417 3.825575 11.198757 0.454104 1.368776 -0.688039 -0.023794 0.024389 0.003807 0.034285 -0.003843 0.003613 0.004388 0.001419 -0.032269 -0.012990 0.003704 0.009286 1.793730 1.902831 -0.382677 -0.069687 2.101286 0.116967 1.377073 0.000025 59 H 3.783205 9.865869 28.624343 0.121852 0.909732 0.64358994E+01 0.60352947E+02 1.603704 1.524945 -0.839632 2.493910 0.998928 3.403532 9.576754 0.482044 1.354973 -0.692913 -0.008527 0.008639 0.038657 0.040518 -0.006010 -0.000247 0.004093 0.005358 0.037274 -0.013224 -0.000076 0.013300 1.642775 1.418679 -0.037522 -0.141791 1.388727 0.060219 2.120918 0.000024 60 H 2.432785 10.630502 26.943921 0.109546 0.917577 0.65785112E+01 0.62695192E+02 1.666214 1.581537 -1.241355 2.291337 0.994709 3.778347 11.098090 0.450752 1.425812 -0.676874 -0.027694 0.018065 0.015861 0.036672 -0.009731 -0.005415 0.004504 0.008800 0.017980 -0.013717 -0.000175 0.013893 1.698292 1.980381 -0.392092 -0.097261 1.582505 0.078285 1.531991 0.000010 61 H 4.800401 8.975144 24.208869 0.120014 0.991658 0.73408371E+01 0.71449096E+02 1.720229 1.645665 -1.202228 2.318089 0.995132 3.654174 10.624110 0.454869 1.383467 -0.686343 0.011942 -0.009554 -0.034637 0.037863 -0.010172 -0.004699 0.003226 0.006968 0.028342 -0.015476 0.001788 0.013688 1.740674 1.541003 -0.086703 -0.120169 1.427421 0.131715 2.253597 0.000010 62 H -0.902815 8.275173 25.886113 0.115715 0.952560 0.68722453E+01 0.65727322E+02 1.666571 1.585675 -1.073931 2.374930 0.997034 3.589404 10.310495 0.466765 1.372021 -0.688471 0.031501 -0.018261 -0.010534 0.037904 -0.012039 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0.74942868E+01 0.72710727E+02 1.677484 1.621952 -1.051527 2.383734 0.997511 3.519762 9.941928 0.479580 1.316367 -0.700759 -0.015976 0.024807 -0.023860 0.037946 -0.008558 0.003719 -0.005082 -0.013397 0.027658 -0.015532 0.001395 0.014137 1.684157 1.560267 -0.341913 0.157442 1.835976 -0.181312 1.656227 0.000027 69 H 0.672284 4.550618 20.390595 0.109296 1.021241 0.76978930E+01 0.76058769E+02 1.764720 1.691399 -1.326468 2.243284 0.994490 3.896294 11.531672 0.444812 1.393644 -0.682930 0.004005 -0.004915 0.036528 0.037075 -0.005532 0.001916 -0.002851 -0.003747 0.031309 -0.011060 -0.000459 0.011519 1.781659 1.467537 -0.117435 0.018341 1.570965 0.065183 2.306474 0.000024 70 H 1.813303 2.929208 19.218430 0.118034 0.884406 0.62485889E+01 0.58632533E+02 1.615465 1.533447 -1.081809 2.375536 0.996075 3.603773 10.411860 0.462554 1.411194 -0.680441 0.023491 -0.024319 0.021355 0.039991 -0.011515 0.006034 -0.002515 -0.000700 0.012030 -0.013931 0.000488 0.013442 1.652015 1.634170 -0.327026 0.241485 1.742910 -0.222984 1.578964 0.000122 71 H 1.199357 16.100943 18.344865 0.443971 0.326176 0.19190854E+01 0.13984567E+02 0.989552 0.982801 -1.474996 2.386485 0.999436 2.333455 6.821409 0.445331 1.887418 -0.606527 -0.000283 0.023964 0.012915 0.027224 -0.000171 -0.004242 0.003298 -0.006649 0.002059 -0.006544 0.000411 0.006133 1.000305 0.963227 0.029016 0.029987 1.072516 0.097096 0.965173 0.002513 72 H 5.279492 1.842879 15.971945 0.440453 0.380608 0.23519717E+01 0.17965589E+02 1.084658 1.078459 -1.452946 2.400149 0.998591 2.369868 7.006522 0.432405 1.854412 -0.611498 -0.000852 0.027858 0.015301 0.031795 0.001367 0.000102 0.006934 -0.011158 0.002034 -0.006268 -0.004074 0.010343 1.098340 1.032669 -0.022046 0.002470 1.194416 0.044159 1.067936 0.001871 73 H 4.814621 8.847436 18.799119 0.104721 0.958194 0.69484613E+01 0.66297460E+02 1.635293 1.564526 -1.021913 2.387004 0.997827 3.587578 10.121233 0.485948 1.321016 -0.698611 -0.036167 0.000076 0.004438 0.036438 -0.004243 0.000705 -0.005556 0.014044 -0.035705 -0.014283 -0.000063 0.014346 1.647077 2.118398 0.128479 -0.122180 1.523423 -0.063548 1.299410 0.000066 74 H -1.561766 10.910167 18.065324 0.119940 0.891998 0.61698893E+01 0.57479024E+02 1.601375 1.505978 -0.981822 2.422118 0.997790 3.494602 9.928753 0.476961 1.378450 -0.687207 -0.025510 0.027757 -0.007898 0.038517 -0.005914 0.003220 -0.002979 0.009790 -0.033028 -0.011888 -0.001999 0.013887 1.643605 1.689969 -0.381206 0.082369 1.871996 -0.148128 1.368851 -0.000104 75 H 2.127691 9.613685 18.173329 0.113489 0.928210 0.64371910E+01 0.59766878E+02 1.562499 1.476584 -0.770924 2.516244 0.999845 3.270646 8.862590 0.519387 1.270138 -0.711288 0.036193 0.006119 -0.004583 0.036992 -0.000950 -0.003165 -0.004081 0.015663 -0.035437 -0.013676 -0.000460 0.014137 1.585246 2.085669 0.149214 -0.073236 1.396622 -0.039666 1.273449 0.000191 76 H 1.415743 7.525089 18.827708 0.109701 1.038884 0.77066594E+01 0.75942525E+02 1.765236 1.677195 -1.348384 2.237678 0.993417 3.825582 11.198781 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0.000109 101 C 2.188692 3.805383 29.900065 0.622859 22.338452 0.23653498E+03 0.48496287E+04 7.396680 5.518683 -0.114055 2.025994 0.999335 22.130911 62.460797 0.618709 0.482844 -1.009967 0.024409 0.058012 0.019592 0.065917 -0.018058 0.036836 -0.024575 0.042354 0.274692 -0.074413 -0.032581 0.106994 8.586919 9.371665 0.908080 -0.612494 11.595262 1.988605 4.793830 0.003506 102 C 5.459252 7.799904 3.261098 0.592883 22.470526 0.24742868E+03 0.51585966E+04 7.529494 5.698394 -0.298676 1.951234 0.999382 23.229681 67.306818 0.596951 0.492137 -0.999672 -0.028911 0.014261 -0.057808 0.066189 0.024568 -0.010194 0.072726 -0.103764 -0.026888 -0.074563 -0.030386 0.104949 8.837442 9.620261 -1.782387 1.152607 6.573037 -3.109227 10.319029 0.002781 103 C -0.805495 7.205010 4.334471 -0.032940 35.733720 0.44141876E+03 0.10372069E+05 9.457888 7.010219 0.008204 2.010561 0.999421 27.341790 77.472744 0.624378 0.417488 -1.068158 0.019198 -0.027499 0.038632 0.051158 0.008339 -0.008010 -0.003448 0.025931 -0.013820 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0.11484647E+05 10.804120 8.484620 -0.462329 1.829224 0.995179 32.179339 96.172680 0.444657 0.569023 -0.977026 0.091480 0.011190 -0.000336 0.092162 0.004451 0.003012 -0.018569 0.042535 0.099744 -0.042981 0.005072 0.037909 12.512450 12.081722 0.275183 0.314981 11.288622 -2.396558 14.167007 -0.000042 178 C 1.515554 11.302991 24.653593 0.701735 19.461351 0.26737419E+03 0.56272606E+04 6.784118 5.905507 -0.275043 1.966648 0.999143 21.951788 61.861177 0.594980 0.489132 -1.011216 -0.041626 0.051846 0.021048 0.069741 0.019228 0.006769 -0.013445 0.020571 0.048455 -0.034347 0.013573 0.020774 7.157823 7.834738 -0.543213 -0.385315 6.592733 0.194713 7.045996 0.000047 179 C 1.826477 8.952512 23.821323 0.704777 19.264692 0.27000558E+03 0.57005258E+04 6.763367 5.954526 -0.349635 1.944441 0.999479 22.012411 62.270513 0.589130 0.492440 -1.008814 -0.026587 -0.062582 -0.020586 0.071043 -0.011945 -0.006804 -0.017437 0.034207 0.040556 -0.034838 0.013905 0.020933 7.073231 7.229478 1.015544 0.214991 7.077912 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2.593563 0.999389 18.799166 41.413566 0.979158 0.335449 -1.176224 -0.002823 -0.002203 -0.005165 0.006285 0.018443 -0.034889 -0.062788 -0.013940 0.144568 -0.055642 -0.042663 0.098304 4.545134 4.223463 0.931696 -1.075003 4.346101 -1.134214 5.065837 0.000033 273 F -1.695851 10.570042 10.116836 -0.211107 16.855609 0.23954236E+03 0.46277333E+04 5.039265 4.662922 0.821843 2.508266 0.997905 19.000321 42.423974 0.931440 0.340381 -1.173455 -0.003306 0.000313 0.001889 0.003820 0.030234 -0.022793 -0.051838 -0.080033 -0.043450 -0.048851 -0.039525 0.088376 5.193857 4.078484 1.146450 -0.904297 6.204437 -1.848174 5.298649 0.000016 274 F 3.668538 9.392540 10.504063 -0.194433 15.728634 0.23092779E+03 0.44322806E+04 4.789059 4.599050 0.632605 2.440499 0.997836 18.980742 42.606429 0.929103 0.343472 -1.167733 0.010930 0.000143 0.008744 0.013999 0.006926 0.019255 0.001311 0.117159 -0.112562 -0.040727 -0.040167 0.080893 4.794088 6.228840 0.515923 0.866206 3.940055 0.423704 4.213371 0.000005 275 F 5.513606 8.425837 10.222616 -0.199691 15.322521 0.21854446E+03 0.41281050E+04 4.684869 4.426915 1.041592 2.579657 0.999515 18.807231 41.580901 0.964276 0.336274 -1.176519 -0.004518 -0.003574 0.000952 0.005839 -0.047018 -0.025102 0.045403 -0.074874 -0.077117 -0.050264 -0.044900 0.095164 4.776471 3.984913 -0.967554 -0.647623 5.579985 1.614307 4.764516 -0.000002 276 F -0.181576 11.181264 12.224827 -0.212626 16.680706 0.24534695E+03 0.47696788E+04 4.991692 4.723151 0.821741 2.501254 0.998071 19.142203 42.914593 0.924024 0.340968 -1.172618 -0.003830 0.000418 -0.000299 0.003864 0.024240 -0.005370 -0.026295 -0.142108 -0.132169 -0.053270 -0.048757 0.102027 5.104892 4.406231 1.189815 -0.207481 7.246059 -0.827804 3.662386 0.000033 277 F 0.366008 9.175921 11.703865 -0.198257 15.951671 0.22935238E+03 0.43854169E+04 4.830997 4.560327 1.083901 2.605866 0.999000 18.809846 41.858635 0.942060 0.340032 -1.173104 -0.004323 0.001167 -0.000904 0.004568 -0.042112 -0.050056 0.039327 0.001561 0.006067 -0.049633 -0.038285 0.087918 4.908942 5.823599 -1.110686 -1.183181 4.508250 0.906439 4.394977 0.000017 278 F -0.044169 9.673013 13.741019 -0.197422 13.192043 0.18966370E+03 0.34596446E+04 4.165272 4.094315 1.142938 2.622687 0.999376 18.516425 40.297681 1.013093 0.331444 -1.180170 -0.011250 0.003636 -0.007585 0.014047 -0.008921 0.030827 -0.019839 0.010421 0.221320 -0.047279 -0.038457 0.085736 4.104838 3.958371 -0.100378 0.824501 3.305545 -0.186088 5.050597 0.000002 279 F 2.013326 2.726491 22.143443 -0.209070 17.444929 0.25219357E+03 0.49295415E+04 5.145546 4.782236 0.978898 2.561827 0.998838 19.006192 42.525652 0.921455 0.340063 -1.175085 0.005364 0.001102 -0.003922 0.006736 0.028897 0.055025 0.032091 0.044699 0.054894 -0.047447 -0.039164 0.086611 5.340688 6.606251 0.740493 1.998398 3.986021 0.461786 5.429792 0.000014 280 F 3.456705 4.266911 22.405830 -0.194194 15.684643 0.22618042E+03 0.43204225E+04 4.786062 4.553886 0.678018 2.455931 0.998240 18.986597 42.573790 0.932597 0.343828 -1.166959 0.000637 -0.012640 0.007277 0.014599 0.042198 -0.020294 -0.043760 -0.056959 -0.054582 -0.043867 -0.039088 0.082955 4.823851 4.270583 0.923717 -0.582930 5.790283 -1.333855 4.410688 0.000014 281 F 2.244279 3.684303 24.046227 -0.199321 14.525936 0.20721513E+03 0.38648865E+04 4.508547 4.306390 1.029766 2.578654 0.999365 18.739364 41.257559 0.978485 0.335611 -1.176330 0.004802 -0.001348 0.000504 0.005013 -0.025153 -0.053143 0.039948 0.024457 0.137468 -0.052359 -0.042530 0.094889 4.546122 4.928495 -0.864049 -1.368246 3.641245 0.777482 5.068626 0.000004 282 F 2.172742 1.098776 24.572589 -0.197805 15.517803 0.22542856E+03 0.42953852E+04 4.733769 4.517441 0.763589 2.486342 0.998474 18.876463 42.047121 0.946903 0.339475 -1.172615 0.008467 -0.000273 0.000347 0.008478 -0.017974 -0.052097 0.024711 0.088940 0.008997 -0.056485 -0.028671 0.085156 4.770409 5.931968 0.283490 -1.476071 3.694986 -0.260156 4.684274 0.000018 283 F 4.014424 0.069512 24.512552 -0.197527 14.887654 0.21374441E+03 0.40252521E+04 4.600587 4.406264 0.818604 2.507060 0.998537 18.877739 42.019551 0.954839 0.340626 -1.169780 -0.004369 0.007825 -0.005041 0.010282 -0.050200 0.039420 -0.045681 0.002896 -0.015656 -0.050373 -0.040236 0.090610 4.611422 4.407304 -0.809871 0.793987 4.923530 -1.286594 4.503432 0.000010 284 F 2.822797 0.180085 22.759704 -0.206781 14.484377 0.20687366E+03 0.38577412E+04 4.498584 4.301799 1.076271 2.593561 0.999389 18.799215 41.413715 0.979156 0.335449 -1.176224 0.002822 0.002202 -0.005161 0.006281 0.018443 0.034889 0.062787 -0.013941 0.144563 -0.055640 -0.042663 0.098303 4.545149 4.223476 0.931700 1.075007 4.346115 1.134219 5.065855 0.000033 285 F -0.302614 2.487240 5.766164 -0.211109 16.855737 0.23954460E+03 0.46277882E+04 5.039295 4.662947 0.821821 2.508256 0.997905 19.000375 42.424175 0.931436 0.340381 -1.173455 -0.003306 0.000315 -0.001892 0.003822 0.030234 0.022794 0.051838 -0.080034 -0.043454 -0.048852 -0.039525 0.088376 5.193889 4.078507 1.146460 0.904306 6.204478 1.848190 5.298682 0.000016 286 F 5.061775 1.309737 5.378937 -0.194434 15.728689 0.23092882E+03 0.44323059E+04 4.789073 4.599062 0.632595 2.440495 0.997836 18.980767 42.606523 0.929101 0.343472 -1.167732 0.010930 0.000143 -0.008748 0.014000 0.006926 -0.019255 -0.001311 0.117159 -0.112567 -0.040728 -0.040166 0.080894 4.794102 6.228859 0.515927 -0.866209 3.940066 -0.423706 4.213382 0.000006 287 F 6.906843 0.343034 5.660384 -0.199693 15.322625 0.21854639E+03 0.41281512E+04 4.684894 4.426938 1.041573 2.579649 0.999515 18.807278 41.581073 0.964272 0.336275 -1.176518 -0.004518 -0.003575 -0.000955 0.005840 -0.047018 0.025102 -0.045403 -0.074874 -0.077123 -0.050265 -0.044900 0.095165 4.776498 3.984933 -0.967561 0.647628 5.580018 -1.614319 4.764542 -0.000001 288 F 1.211661 3.098462 3.658173 -0.212624 16.680668 0.24534623E+03 0.47696612E+04 4.991684 4.723144 0.821752 2.501259 0.998071 19.142176 42.914513 0.924025 0.340969 -1.172618 -0.003830 0.000420 0.000295 0.003864 0.024240 0.005370 0.026294 -0.142108 -0.132169 -0.053270 -0.048757 0.102027 5.104885 4.406226 1.189813 0.207480 7.246047 0.827801 3.662381 0.000033 289 F 1.759245 1.093118 4.179135 -0.198260 15.951715 0.22935322E+03 0.43854371E+04 4.831007 4.560336 1.083901 2.605865 0.999000 18.809868 41.858707 0.942059 0.340032 -1.173104 -0.004323 0.001166 0.000902 0.004567 -0.042112 0.050056 -0.039327 0.001562 0.006064 -0.049632 -0.038286 0.087918 4.908953 5.823614 -1.110689 1.183183 4.508260 -0.906440 4.394984 0.000016 290 F 1.349068 1.590211 2.141981 -0.197419 13.191963 0.18966216E+03 0.34596089E+04 4.165253 4.094296 1.142954 2.622695 0.999376 18.516376 40.297515 1.013096 0.331443 -1.180171 -0.011251 0.003637 0.007584 0.014047 -0.008921 -0.030827 0.019838 0.010420 0.221320 -0.047279 -0.038457 0.085736 4.104819 3.958353 -0.100377 -0.824495 3.305532 0.186087 5.050572 0.000002 291 F 0.620089 10.809293 25.505557 -0.209066 17.444888 0.25219280E+03 0.49295223E+04 5.145537 4.782228 0.978901 2.561828 0.998838 19.006170 42.525577 0.921456 0.340063 -1.175086 0.005365 0.001101 0.003925 0.006738 0.028897 -0.055026 -0.032091 0.044699 0.054897 -0.047448 -0.039164 0.086612 5.340678 6.606237 0.740492 -1.998394 3.986014 -0.461785 5.429782 0.000014 292 F 2.063468 12.349714 25.243170 -0.194194 15.684685 0.22618123E+03 0.43204420E+04 4.786072 4.553896 0.678009 2.455928 0.998240 18.986614 42.573853 0.932596 0.343828 -1.166959 0.000636 -0.012642 -0.007273 0.014598 0.042198 0.020294 0.043762 -0.056957 -0.054580 -0.043868 -0.039087 0.082955 4.823861 4.270592 0.923719 0.582932 5.790296 1.333859 4.410697 0.000013 293 F 0.851042 11.767106 23.602773 -0.199326 14.526038 0.20721703E+03 0.38649313E+04 4.508571 4.306413 1.029751 2.578647 0.999365 18.739420 41.257751 0.978482 0.335612 -1.176330 0.004801 -0.001349 -0.000500 0.005012 -0.025153 0.053142 -0.039947 0.024457 0.137463 -0.052359 -0.042528 0.094887 4.546147 4.928523 -0.864056 1.368254 3.641264 -0.777488 5.068653 0.000004 294 F 0.779505 9.181579 23.076411 -0.197809 15.517873 0.22542989E+03 0.42954172E+04 4.733786 4.517456 0.763580 2.486337 0.998474 18.876500 42.047248 0.946901 0.339475 -1.172615 0.008466 -0.000273 -0.000344 0.008477 -0.017974 0.052095 -0.024711 0.088940 0.008994 -0.056485 -0.028670 0.085155 4.770426 5.931991 0.283490 1.476076 3.694998 0.260156 4.684289 0.000017 295 F 2.621187 8.152315 23.136448 -0.197529 14.887678 0.21374483E+03 0.40252620E+04 4.600592 4.406268 0.818606 2.507059 0.998537 18.877760 42.019611 0.954839 0.340626 -1.169780 -0.004368 0.007824 0.005045 0.010283 -0.050200 -0.039419 0.045681 0.002895 -0.015660 -0.050373 -0.040236 0.090609 4.611427 4.407310 -0.809872 -0.793989 4.923534 1.286595 4.503437 0.000010 296 F 1.429560 8.262887 24.889296 -0.206776 14.484311 0.20687242E+03 0.38577119E+04 4.498568 4.301784 1.076275 2.593564 0.999389 18.799170 41.413570 0.979158 0.335449 -1.176225 0.002823 0.002204 0.005165 0.006285 0.018443 -0.034890 -0.062788 -0.013940 0.144568 -0.055642 -0.042663 0.098305 4.545133 4.223462 0.931696 -1.075003 4.346100 -1.134214 5.065837 0.000033 297 F 5.994377 5.595563 21.649164 -0.211108 16.855628 0.23954270E+03 0.46277415E+04 5.039269 4.662925 0.821840 2.508264 0.997905 19.000331 42.424008 0.931440 0.340381 -1.173455 0.003306 -0.000313 -0.001889 0.003820 0.030234 -0.022793 -0.051838 -0.080033 -0.043450 -0.048851 -0.039525 0.088376 5.193861 4.078487 1.146451 -0.904299 6.204442 -1.848176 5.298654 0.000017 298 F 0.629988 6.773065 21.261937 -0.194433 15.728648 0.23092806E+03 0.44322872E+04 4.789063 4.599053 0.632602 2.440498 0.997836 18.980749 42.606455 0.929102 0.343472 -1.167733 -0.010930 -0.000143 -0.008745 0.013999 0.006926 0.019255 0.001311 0.117159 -0.112562 -0.040727 -0.040166 0.080893 4.794092 6.228845 0.515923 0.866206 3.940057 0.423704 4.213374 0.000005 299 F -1.215080 7.739768 21.543384 -0.199691 15.322542 0.21854485E+03 0.41281142E+04 4.684874 4.426919 1.041587 2.579655 0.999515 18.807241 41.580938 0.964275 0.336275 -1.176519 0.004518 0.003574 -0.000952 0.005839 -0.047018 -0.025102 0.045403 -0.074874 -0.077118 -0.050264 -0.044900 0.095164 4.776477 3.984917 -0.967556 -0.647625 5.579992 1.614310 4.764522 -0.000002 300 F 4.480102 4.984341 19.541173 -0.212626 16.680704 0.24534691E+03 0.47696777E+04 4.991691 4.723150 0.821744 2.501255 0.998071 19.142202 42.914589 0.924024 0.340968 -1.172618 0.003830 -0.000419 0.000298 0.003864 0.024240 -0.005370 -0.026295 -0.142108 -0.132169 -0.053270 -0.048757 0.102027 5.104891 4.406231 1.189815 -0.207481 7.246057 -0.827803 3.662386 0.000033 301 F 3.932518 6.989684 20.062135 -0.198258 15.951687 0.22935268E+03 0.43854242E+04 4.831001 4.560330 1.083899 2.605864 0.999000 18.809854 41.858662 0.942060 0.340032 -1.173104 0.004323 -0.001167 0.000904 0.004568 -0.042112 -0.050056 0.039327 0.001561 0.006067 -0.049633 -0.038285 0.087918 4.908946 5.823605 -1.110687 -1.183183 4.508253 0.906440 4.394981 0.000017 302 F 4.342695 6.492592 18.024981 -0.197421 13.192025 0.18966335E+03 0.34596366E+04 4.165268 4.094311 1.142941 2.622689 0.999376 18.516413 40.297642 1.013094 0.331443 -1.180170 0.011251 -0.003636 0.007585 0.014047 -0.008921 0.030827 -0.019839 0.010421 0.221320 -0.047279 -0.038457 0.085736 4.104834 3.958367 -0.100378 0.824499 3.305542 -0.186088 5.050592 0.000002 303 F 2.285200 13.439114 9.622557 -0.209070 17.444940 0.25219377E+03 0.49295463E+04 5.145548 4.782238 0.978899 2.561827 0.998838 19.006198 42.525669 0.921455 0.340063 -1.175085 -0.005364 -0.001102 0.003921 0.006735 0.028897 0.055025 0.032091 0.044699 0.054894 -0.047447 -0.039163 0.086611 5.340690 6.606255 0.740493 1.998399 3.986022 0.461786 5.429793 0.000014 304 F 0.841821 11.898694 9.360170 -0.194194 15.684647 0.22618048E+03 0.43204241E+04 4.786062 4.553887 0.678018 2.455931 0.998240 18.986599 42.573796 0.932597 0.343828 -1.166959 -0.000637 0.012640 -0.007277 0.014599 0.042198 -0.020294 -0.043760 -0.056959 -0.054582 -0.043867 -0.039088 0.082955 4.823852 4.270584 0.923717 -0.582930 5.790284 -1.333855 4.410688 0.000013 305 F 2.054247 12.481302 7.719773 -0.199321 14.525936 0.20721514E+03 0.38648868E+04 4.508548 4.306391 1.029765 2.578654 0.999365 18.739358 41.257550 0.978485 0.335611 -1.176330 -0.004802 0.001348 -0.000504 0.005013 -0.025152 -0.053143 0.039948 0.024457 0.137468 -0.052359 -0.042530 0.094889 4.546123 4.928497 -0.864049 -1.368246 3.641246 0.777482 5.068627 0.000004 306 F 2.125784 15.066829 7.193411 -0.197806 15.517801 0.22542853E+03 0.42953844E+04 4.733769 4.517440 0.763590 2.486342 0.998474 18.876461 42.047115 0.946903 0.339475 -1.172615 -0.008467 0.000273 -0.000347 0.008478 -0.017974 -0.052097 0.024711 0.088940 0.008997 -0.056485 -0.028671 0.085156 4.770409 5.931967 0.283489 -1.476071 3.694986 -0.260156 4.684274 0.000018 307 F 0.284102 16.096093 7.253448 -0.197527 14.887668 0.21374467E+03 0.40252583E+04 4.600591 4.406267 0.818603 2.507059 0.998537 18.877747 42.019578 0.954839 0.340626 -1.169780 0.004369 -0.007825 0.005041 0.010282 -0.050200 0.039420 -0.045681 0.002896 -0.015656 -0.050374 -0.040236 0.090610 4.611426 4.407307 -0.809872 0.793988 4.923534 -1.286596 4.503436 0.000010 308 F 1.475729 15.985520 9.006296 -0.206781 14.484396 0.20687400E+03 0.38577493E+04 4.498588 4.301803 1.076270 2.593561 0.999389 18.799223 41.413744 0.979156 0.335449 -1.176224 -0.002822 -0.002202 0.005161 0.006281 0.018443 0.034889 0.062787 -0.013941 0.144563 -0.055640 -0.042663 0.098303 4.545153 4.223480 0.931702 1.075009 4.346119 1.134220 5.065860 0.000033 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 23.996497 The total net atomic charge of the unit cell is -0.000003 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= 3074 The rms potential error without charges in kcal/mol is= 3.95672 The rms potential error with partial charges in kcal/mol is= 1.13958 The RRMSE value at monopole order= 0.28801 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.14204 The RRMSE value at monopole order with cloud penetration is= 0.28863 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.52539 The RRMSE value at dipole order= 0.13278 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.51819 The RRMSE value at dipole order with cloud penetration= 0.13097 ****************************************************** 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.