263 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 23.441500 0.000000 0.000000 }, { 2.808227 23.272683 0.000000 }, { 2.808227 2.489739 23.139122 }] In 19.223862 18.351716 17.887698 1.603463 In 7.147632 7.733615 8.261129 1.599561 In 21.909076 16.719623 16.332749 1.603463 In 9.832227 6.013062 6.805447 1.599562 In 20.522520 19.591626 14.876373 1.603463 In 8.534188 8.873760 5.250498 1.599562 P 16.889388 11.764828 2.273419 1.472551 P 5.516947 16.346191 11.454097 1.472554 P 13.703404 3.903427 15.027009 1.472553 H 20.956069 17.906024 21.845645 0.125823 H 23.275399 15.126122 20.191198 0.109322 H 18.775580 14.528415 0.858461 0.118938 H 24.032590 14.502661 22.248266 0.101185 H 22.163242 12.122074 1.032005 0.115465 H 24.034695 11.235370 2.654057 0.115848 H 20.727638 10.678865 5.960638 0.115876 H 22.948414 10.209938 6.360945 0.109341 H 20.771276 13.631322 5.541820 0.111632 H 24.283166 8.583458 6.168890 0.128715 H 2.319737 10.935123 3.345917 0.123261 H 16.432697 12.156126 7.837221 0.119805 H 17.862056 13.367264 9.100617 0.118896 H 21.262770 14.713424 7.552609 0.118221 H 3.023774 7.830854 6.571511 0.094920 H 4.424781 10.105882 3.771677 0.095671 H 15.930151 9.278970 7.247173 0.114827 H 14.582433 11.665002 4.181239 0.149525 H 13.963120 7.936136 7.247173 0.121423 H 12.398618 10.310781 4.183553 0.133010 H 20.558726 13.039689 10.706472 0.138325 H 19.978181 16.696122 8.892365 0.131066 H 21.015022 14.250613 12.768168 0.106837 H 20.354129 17.831654 10.988769 0.114478 H 25.976145 17.973638 15.466189 0.125823 H 24.325632 20.508952 12.879235 0.109323 H 4.639724 18.351917 14.353197 0.118938 H 26.380657 21.023665 12.039285 0.101185 H 4.961283 21.725352 11.942101 0.115465 H 6.692429 23.401489 10.886957 0.115848 H 9.501074 19.731534 9.979903 0.115876 H 10.112455 21.894647 9.470843 0.109341 H 9.406469 19.786904 12.960222 0.111632 H 9.910028 23.263506 7.874243 0.128715 H 4.742083 1.764354 10.514417 0.123261 H 10.995829 15.225072 11.247927 0.119805 H 12.542798 16.478132 12.316955 0.118897 H 11.565132 20.021486 13.820998 0.118222 H 7.680704 2.118907 7.082885 0.094920 H 5.326455 3.814154 9.644386 0.095671 H 10.047605 14.833299 8.450407 0.114827 H 7.113188 13.829890 11.150743 0.149525 H 9.669336 12.897644 7.115280 0.121423 H 6.710025 11.678882 9.804046 0.133010 H 14.416200 18.968307 11.819464 0.138325 H 12.944299 18.561160 15.648988 0.131066 H 16.634578 19.160230 12.802876 0.106837 H 15.179304 18.670145 16.553728 0.114479 H 20.287551 23.716549 16.215897 0.125823 H 17.805518 22.353562 19.013417 0.109322 H 16.673049 2.661506 16.711074 0.118938 H 17.277257 24.487236 19.615034 0.101185 H 14.689871 3.224699 20.323091 0.115465 H 14.033748 5.047575 22.102489 0.115848 H 13.085074 7.991067 18.550634 0.115876 H 12.885567 8.630956 20.755792 0.109341 H 16.021496 7.541448 18.286848 0.111632 H 11.430700 8.602614 22.287602 0.128715 H 11.134271 3.432951 0.629384 0.123261 H 14.037174 9.381779 13.934379 0.119805 H 15.410823 10.774215 15.065882 0.118897 H 17.154685 9.579032 18.427997 0.118221 H 8.136699 6.754594 1.349011 0.094920 H 10.563180 4.090473 2.760497 0.095671 H 11.120535 8.778615 13.844137 0.114827 H 13.327930 5.556555 12.557602 0.149525 H 9.551727 8.586905 12.062424 0.121423 H 11.721847 5.344267 10.563009 0.133010 H 15.408661 12.661468 17.594988 0.138325 H 18.969214 10.749251 16.780491 0.131066 H 16.665528 14.744276 17.680603 0.106837 H 20.141606 12.859001 16.792061 0.114479 C 21.723933 17.225520 19.457688 0.643782 C 22.143503 16.581219 20.866860 -0.029366 C 21.556962 17.175165 21.931260 -0.127082 C 22.947737 15.556789 20.970986 -0.100516 C 19.109896 14.126508 0.064790 -0.112423 C 23.316102 15.124799 22.190418 -0.118131 C 19.931307 13.017549 0.161974 0.123775 C 20.182012 12.425130 1.469334 0.004683 C 21.526931 12.029701 1.730806 -0.197627 C 19.370832 12.416724 2.559187 0.233275 C 21.956731 11.515012 2.938668 0.075024 C 19.633624 11.965954 3.755480 -0.061143 C 20.966113 11.362067 4.026207 0.034432 C 23.331465 11.069120 3.271872 -0.202905 C 18.694054 12.026608 4.903180 -0.064813 C 21.369005 10.804816 5.271092 -0.129440 C 23.608272 10.422945 4.447339 0.059121 C 19.054208 12.720010 6.178146 0.042383 C 17.498301 11.440320 4.796740 0.212108 C 22.670886 10.448128 5.481658 -0.138816 C 24.938611 9.798448 4.699556 0.118607 C 18.165585 12.759329 7.170814 0.110574 C 20.191309 13.534868 6.289213 -0.126655 C 16.622058 11.376309 5.888907 -0.011221 C 25.029191 8.910270 5.680654 -0.153338 C 2.462363 10.286371 4.021579 -0.145959 C 17.024408 12.132060 7.094455 -0.198550 C 18.468003 13.409855 8.371734 -0.201787 C 20.473008 14.194043 7.462367 -0.151787 C 15.375687 10.657854 5.851884 0.107923 C 2.899889 8.512849 5.923615 -0.080515 C 3.706679 9.818375 4.322388 -0.081048 C 19.590318 14.080671 8.485116 0.077049 C 15.211020 9.526751 6.673323 -0.150666 C 14.415082 10.984587 4.822193 -0.126637 C 3.993117 8.991614 5.333568 -0.052346 C 20.045093 14.774831 9.702234 0.105065 C 13.998883 8.709794 6.694148 -0.092261 C 13.082087 10.151923 4.826821 -0.141497 C 5.418947 8.749806 5.826662 0.668291 C 20.475257 13.984051 10.766633 -0.165348 C 20.113533 16.205105 9.692978 -0.167441 C 12.921216 9.047047 5.933102 -0.078002 C 20.781680 14.744121 11.990693 -0.091416 C 20.404120 16.882551 10.949433 -0.084846 C 11.566479 8.417485 5.848413 0.685281 C 20.756748 16.162274 12.098059 -0.070508 C 21.009760 16.856286 13.350579 0.689599 C 23.638701 19.029122 15.045057 0.643782 C 25.011528 19.286082 14.253699 -0.029366 C 26.055015 18.569372 14.730365 -0.127082 C 25.101850 20.085250 13.224008 -0.100516 C 3.853654 18.783510 14.038505 -0.112423 C 26.303800 20.311253 12.664041 -0.118131 C 3.930204 19.601643 12.925514 0.123776 C 5.187813 19.702416 12.196631 0.004682 C 5.565031 21.011572 11.775499 -0.197627 C 6.165537 18.767373 12.071680 0.233275 C 6.754136 21.301006 11.134546 0.075024 C 7.330004 18.891560 11.495516 -0.061143 C 7.692728 20.189945 10.866132 0.034432 C 7.200372 22.631866 10.655566 -0.202905 C 8.356784 17.821276 11.433040 -0.064812 C 8.910634 20.448799 10.178900 -0.129440 C 8.325207 22.774951 9.887347 0.059121 C 9.732096 18.018089 11.986065 0.042383 C 8.046199 16.654327 10.861504 0.212108 C 9.236562 21.720796 9.801732 -0.138816 C 8.667212 24.073673 9.239451 0.118607 C 10.609681 17.017126 11.918962 0.110574 C 10.064499 19.123329 12.784365 -0.126655 C 9.012507 15.655127 10.681019 -0.011221 C 9.552173 24.058124 8.251411 -0.153338 C 5.357212 1.833790 9.797104 -0.145958 C 10.330974 15.901300 11.303461 -0.198549 C 11.900432 17.165986 12.437278 -0.201787 C 11.326278 19.254816 13.314251 -0.151787 C 8.750343 14.431349 9.970648 0.107923 C 7.098760 2.064344 7.830279 -0.080515 C 5.753499 3.039313 9.299613 -0.081048 C 12.218049 18.258117 13.092115 0.077049 C 9.421324 14.184523 8.758158 -0.150666 C 7.653559 13.596121 10.405663 -0.126637 C 6.698139 3.213843 8.369420 -0.052346 C 13.547675 18.555750 13.652082 0.105066 C 9.209900 12.989104 7.943661 -0.092261 C 7.410000 12.282845 9.577283 -0.141497 C 7.330001 4.573772 8.076248 0.668291 C 14.565888 18.866171 12.751970 -0.165347 C 13.698648 18.606469 15.075138 -0.167441 C 8.365390 12.005525 8.360396 -0.078002 C 15.891594 19.014848 13.376726 -0.091416 C 15.045659 18.736625 15.614280 -0.084846 C 8.052633 10.678700 7.743507 0.685281 C 16.145211 18.959132 14.775255 -0.070508 C 17.485597 19.052241 15.331288 0.689599 C 19.703936 21.432573 17.310377 0.643781 C 19.114539 22.886478 17.650522 -0.029366 C 19.633941 23.874860 16.886931 -0.127082 C 18.193831 23.088554 18.555262 -0.100516 C 16.314087 1.913048 17.173856 -0.112423 C 17.809081 24.345648 18.839873 -0.118131 C 15.311517 2.111130 18.106363 0.123775 C 14.753398 3.445207 18.284534 0.004683 C 14.521935 3.853091 19.631231 -0.197627 C 14.647876 4.442757 17.368225 0.233275 C 14.062441 5.106267 19.987574 0.075024 C 14.231833 5.665872 17.553338 -0.061143 C 13.791924 6.084311 18.911604 0.034432 C 13.784449 5.589284 21.362037 -0.202906 C 14.179493 6.706416 16.495880 -0.064812 C 13.286952 7.371984 19.242494 -0.129440 C 13.176089 6.795687 21.586487 0.059121 C 14.911047 8.003431 16.632401 0.042383 C 13.454180 6.481100 15.396772 0.212108 C 13.088794 7.724187 20.547540 -0.138816 C 12.715461 7.195756 22.947067 0.118607 C 14.843628 8.895517 15.644360 0.110574 C 15.856259 8.224190 17.645894 -0.126655 C 13.285658 7.474752 14.422615 -0.011221 C 11.844529 8.192228 23.037310 -0.153338 C 10.507277 4.128199 0.775161 -0.145959 C 14.084166 8.706430 14.600786 -0.198550 C 15.525698 10.113328 15.736917 -0.201787 C 16.544433 9.412082 17.719940 -0.151787 C 12.423065 7.314772 13.281856 0.107923 C 8.798942 6.088518 1.214804 -0.080515 C 10.191716 4.565438 2.026987 -0.081048 C 16.326134 10.336664 16.752724 0.077049 C 11.280382 8.128503 13.166160 -0.150666 C 12.632368 6.184776 12.404883 -0.126637 C 9.405225 5.611833 2.300029 -0.052346 C 17.069775 11.586202 16.988743 0.105066 C 10.324097 8.030937 12.064738 -0.092261 C 11.646011 6.058470 11.187765 -0.141497 C 9.335968 6.256636 3.683517 0.668291 C 16.336223 12.700316 17.393678 -0.165348 C 18.497948 11.565938 16.886931 -0.167441 C 10.529820 7.155477 11.042220 -0.078002 C 17.127527 13.940155 17.474665 -0.091416 C 19.205327 12.837363 16.958663 -0.084846 C 9.742498 6.935455 9.789006 0.685281 C 18.532481 14.026081 17.269652 -0.070508 C 19.251805 15.289392 17.302741 0.689599 O 20.736461 17.974642 19.414186 -0.585858 O 21.618598 16.337807 14.200942 -0.547924 O 20.520106 18.044481 13.351736 -0.632386 O 22.324948 16.767025 18.473349 -0.591594 O 18.084234 12.849311 2.316458 -0.441411 O 17.183707 10.833034 3.582399 -0.423800 O 15.714947 12.525672 2.414567 -0.757567 O 17.135254 10.898148 1.228687 -0.756684 O 5.494868 8.122342 6.892682 -0.587623 O 6.378699 9.049754 5.082277 -0.595397 O 11.507842 7.352122 6.450262 -0.591254 O 10.709471 9.013343 5.269472 -0.574796 O 23.557029 18.044342 15.794533 -0.585858 O 18.342860 19.562052 14.724812 -0.547924 O 17.554279 18.550747 16.512540 -0.632386 O 22.690363 19.748929 14.694499 -0.591594 O 5.817753 17.513408 12.527752 -0.441412 O 6.745334 16.494421 10.387615 -0.423801 O 5.596390 15.153645 12.195474 -0.757566 O 4.423095 16.725833 10.704158 -0.756684 O 8.324721 4.530214 7.338341 -0.587623 O 6.742051 5.611431 8.454110 -0.595397 O 8.526540 10.562453 6.619871 -0.591254 O 7.441779 9.889184 8.397882 -0.574796 O 20.329366 21.274840 16.251068 -0.585858 O 18.809997 16.206185 17.874509 -0.547924 O 20.372784 15.223308 16.677754 -0.632386 O 19.320743 20.523594 18.063556 -0.591594 O 14.923217 4.059226 16.072666 -0.441411 O 12.813580 5.248097 15.288481 -0.423800 O 14.318074 3.909277 13.761993 -0.757567 O 12.872420 2.901913 15.484700 -0.756685 O 8.722118 7.332643 3.719151 -0.587623 O 9.748732 5.614614 4.674797 -0.595397 O 8.677782 7.541275 9.793633 -0.591254 O 10.231398 6.261176 8.934015 -0.574796 O 20.588432 18.253449 16.394762 -1.139290 O 8.481436 7.519536 6.753847 -1.136444 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 In 19.223862 18.351716 17.887698 1.603463 91.144552 0.17882077E+04 0.55079335E+05 13.897717 11.447361 1.104455 2.105971 0.999000 67.451333 169.018435 0.723621 0.274805 -1.283441 -0.055686 0.002348 0.089339 0.105300 0.042358 -0.180920 0.051970 0.188162 0.281737 -0.194350 -0.058915 0.253265 18.523957 15.512902 -2.228257 4.904951 23.271278 -2.433331 16.787693 -0.000007 2 In 7.147632 7.733615 8.261129 1.599561 91.498086 0.17803643E+04 0.54765223E+05 13.933334 11.409933 1.129926 2.113861 0.998955 67.408169 168.674837 0.726142 0.274213 -1.284421 -0.081378 0.005512 0.066122 0.105000 0.033492 -0.182027 0.093038 0.202665 0.222156 -0.217744 -0.038551 0.256294 18.668248 17.646899 -0.840273 4.963811 23.171384 -2.501591 15.186461 -0.000009 3 In 21.909076 16.719623 16.332749 1.603463 91.144570 0.17882081E+04 0.55079348E+05 13.897719 11.447363 1.104455 2.105971 0.999000 67.451337 169.018447 0.723621 0.274805 -1.283441 0.081765 -0.065956 -0.007223 0.105299 -0.176876 0.032969 0.057939 -0.029848 -0.448214 -0.194351 -0.058914 0.253265 18.523959 17.435652 4.406411 -2.004105 14.421498 -2.518256 23.714726 -0.000006 4 In 9.832227 6.013062 6.805447 1.599562 91.498101 0.17803650E+04 0.54765247E+05 13.933336 11.409936 1.129925 2.113861 0.998955 67.408169 168.674849 0.726142 0.274213 -1.284421 0.056105 -0.088738 -0.001594 0.104998 -0.175531 0.074144 0.044210 -0.058067 -0.467160 -0.217744 -0.038550 0.256294 18.668252 15.939885 5.051405 -1.747207 16.452679 -1.165562 23.612191 -0.000009 5 In 20.522520 19.591626 14.876373 1.603463 91.144524 0.17882071E+04 0.55079309E+05 13.897711 11.447357 1.104458 2.105972 0.999000 67.451342 169.018429 0.723622 0.274805 -1.283442 -0.004340 0.082883 -0.064807 0.105301 0.036547 0.059956 -0.187924 -0.181957 0.223699 -0.194351 -0.058915 0.253265 18.523948 22.629874 -2.147971 -2.873740 17.878394 4.975623 15.063574 -0.000008 6 In 8.534188 8.873760 5.250498 1.599562 91.498080 0.17803641E+04 0.54765213E+05 13.933332 11.409932 1.129926 2.113861 0.998955 67.408164 168.674807 0.726142 0.274213 -1.284421 -0.004276 0.057028 -0.088059 0.104999 0.076215 0.048761 -0.189663 -0.160484 0.283448 -0.217743 -0.038551 0.256294 18.668247 22.892233 -2.035689 -1.262674 16.329933 5.399486 16.782574 -0.000010 7 P 16.889388 11.764828 2.273419 1.472551 58.005457 0.10274445E+04 0.29617311E+05 12.176823 10.201206 0.270063 1.903463 0.999121 45.325217 139.122798 0.559426 0.379818 -1.101176 -0.006711 0.000944 -0.004736 0.008268 0.043474 0.009968 -0.061128 -0.049659 -0.046362 -0.077012 -0.007031 0.084042 13.821730 16.037917 0.412574 -0.286352 9.057074 0.517191 16.370199 -0.001277 8 P 5.516947 16.346191 11.454097 1.472554 58.005429 0.10274436E+04 0.29617277E+05 12.176815 10.201199 0.270066 1.903464 0.999121 45.325184 139.122635 0.559427 0.379818 -1.101176 -0.005378 -0.006111 0.001445 0.008268 0.015429 -0.049178 0.048398 -0.003569 0.135034 -0.077012 -0.007031 0.084042 13.821722 16.334144 -0.276327 -0.217753 16.100283 0.470307 9.030740 -0.001275 9 P 13.703404 3.903427 15.027009 1.472553 58.005418 0.10274436E+04 0.29617276E+05 12.176813 10.201199 0.270064 1.903464 0.999121 45.325178 139.122603 0.559427 0.379818 -1.101176 0.000133 -0.005433 -0.006230 0.008267 -0.055266 0.042476 0.015626 0.054104 -0.090793 -0.077011 -0.007030 0.084041 13.821720 9.255391 0.608111 1.172666 16.290461 -0.394765 15.919309 -0.001275 10 H 20.956069 17.906024 21.845645 0.125823 1.229573 0.88853156E+01 0.87655533E+02 1.756631 1.638592 -1.030042 2.391888 0.998040 3.248689 8.502478 0.547898 1.133183 -0.746595 -0.029489 0.029273 -0.000039 0.041551 -0.017300 -0.007318 0.003152 -0.006694 0.003482 -0.018911 -0.000879 0.019790 1.828446 1.722378 -0.488304 0.177630 2.016727 -0.231059 1.746234 -0.000002 11 H 23.275399 15.126122 20.191198 0.109322 1.307322 0.93794199E+01 0.93591128E+02 1.815672 1.670381 -0.988893 2.399326 0.998114 3.322526 8.684906 0.550251 1.115543 -0.751125 0.009950 -0.022615 -0.029369 0.038379 -0.015941 -0.001754 0.008324 -0.006533 0.014492 -0.019365 0.001116 0.018249 1.933901 1.556514 -0.165515 -0.204694 1.593223 0.258515 2.651967 -0.000005 12 H 18.775580 14.528415 0.858461 0.118938 1.200634 0.88265586E+01 0.87245694E+02 1.754566 1.653111 -0.899303 2.448916 0.999037 3.279581 8.693520 0.533715 1.161031 -0.739405 -0.018238 0.017835 0.036477 0.044511 -0.017136 0.000859 0.008956 -0.005050 0.026811 -0.023153 0.005346 0.017807 1.830222 1.471511 -0.122448 -0.239570 1.610187 0.089934 2.408969 -0.000016 13 H 24.032590 14.502661 22.248266 0.101185 1.255667 0.91544889E+01 0.90834464E+02 1.767083 1.649914 -0.934968 2.419125 0.998511 3.332091 8.698092 0.553566 1.115115 -0.750862 0.027929 -0.018143 0.001062 0.033322 -0.014208 -0.003652 0.001328 0.009851 0.015663 -0.017696 0.003670 0.014026 1.836137 1.941887 -0.490954 0.182928 1.730866 -0.155540 1.835658 -0.000005 14 H 22.163242 12.122074 1.032005 0.115465 1.262238 0.94218345E+01 0.94901582E+02 1.829936 1.718684 -1.058181 2.375936 0.997223 3.408651 9.196945 0.517226 1.175676 -0.735228 0.027179 0.003810 -0.025093 0.037187 -0.002023 -0.004861 -0.005592 0.022627 0.003849 -0.014524 0.001785 0.012740 1.905530 1.955090 -0.054656 -0.190461 1.435991 -0.219391 2.325507 0.000077 15 H 24.034695 11.235370 2.654057 0.115848 1.217657 0.90484454E+01 0.90064363E+02 1.768235 1.668643 -1.038644 2.379784 0.997520 3.388260 9.035407 0.533265 1.153943 -0.739974 0.025482 0.012495 -0.022478 0.036204 0.000750 -0.004584 -0.012574 0.013529 0.012062 -0.016634 0.002836 0.013798 1.843983 2.328633 -0.125881 -0.135937 1.419460 -0.155432 1.783855 0.000017 16 H 20.727638 10.678865 5.960638 0.115876 1.282477 0.95457848E+01 0.96633309E+02 1.862407 1.739555 -1.053625 2.372905 0.997730 3.439131 9.355672 0.508973 1.188765 -0.731917 -0.024743 -0.012606 0.031278 0.041826 0.005121 -0.003140 -0.012521 0.017660 0.045154 -0.021387 0.000810 0.020577 1.973999 2.379112 -0.131012 -0.529529 1.537720 -0.025448 2.005165 0.000024 17 H 22.948414 10.209938 6.360945 0.109341 1.238259 0.91472489E+01 0.90896609E+02 1.762501 1.659055 -0.969360 2.408888 0.998228 3.330156 8.747123 0.546244 1.128398 -0.747391 0.008234 -0.000937 0.037435 0.038341 -0.002787 -0.003313 -0.003481 0.022331 0.047210 -0.019800 0.003027 0.016773 1.830084 1.890298 -0.293677 0.286922 1.502680 -0.212236 2.097275 -0.000008 18 H 20.771276 13.631322 5.541820 0.111632 1.331332 0.99253835E+01 0.10143976E+03 1.907199 1.772096 -1.086349 2.355560 0.997344 3.489429 9.531591 0.505111 1.186475 -0.732419 0.025553 0.010306 -0.029827 0.040605 0.014935 -0.007689 -0.002422 0.018202 0.006855 -0.018774 -0.001123 0.019896 2.023038 1.949396 0.021405 -0.539908 1.599894 0.182481 2.519825 0.000009 19 H 24.283166 8.583458 6.168890 0.128715 1.222549 0.87429508E+01 0.85906116E+02 1.750719 1.626668 -0.954187 2.427548 0.998644 3.221394 8.415005 0.549249 1.134935 -0.746284 -0.028082 -0.013667 0.020114 0.037148 0.003335 -0.006030 -0.017696 0.007943 0.000195 -0.019885 0.001007 0.018878 1.818571 2.311601 0.059905 -0.304837 1.576681 -0.200221 1.567431 -0.000003 20 H 2.319737 10.935123 3.345917 0.123261 1.139971 0.79187628E+01 0.75886484E+02 1.665737 1.540364 -0.879064 2.461108 0.999070 3.174822 8.183614 0.568825 1.123623 -0.748342 -0.004476 0.025785 -0.022797 0.034707 -0.000238 -0.005506 -0.016653 0.002173 -0.000617 -0.018107 0.001116 0.016991 1.750396 1.834346 -0.271342 0.252065 1.669952 -0.444658 1.746888 -0.000006 21 H 16.432697 12.156126 7.837221 0.119805 1.333410 0.10104424E+02 0.10360796E+03 1.906840 1.789544 -1.106427 2.356765 0.996827 3.428081 9.342701 0.502597 1.188515 -0.732982 -0.020802 0.005576 0.029836 0.036796 0.003727 -0.007216 0.007435 0.013186 0.019670 -0.014903 0.001940 0.012963 1.978362 2.196005 0.197456 -0.453328 1.584663 0.112510 2.154419 0.000049 22 H 17.862056 13.367264 9.100617 0.118896 1.330762 0.10140983E+02 0.10388287E+03 1.889379 1.781576 -1.046815 2.377818 0.997605 3.417954 9.254087 0.509427 1.173708 -0.736655 -0.021997 -0.000897 0.024539 0.032967 0.008620 -0.008572 0.006254 0.015199 0.019917 -0.018363 0.004203 0.014161 1.946689 1.982893 0.123137 -0.392727 1.536265 0.167058 2.320910 0.000010 23 H 21.262770 14.713424 7.552609 0.118221 1.262462 0.92944334E+01 0.92744231E+02 1.794484 1.682047 -0.958520 2.422023 0.998459 3.277447 8.631384 0.537721 1.141523 -0.745107 0.034183 0.018989 0.000450 0.039106 0.014416 -0.007721 0.003561 0.021180 0.007764 -0.021115 0.002628 0.018488 1.856627 2.127026 0.483048 0.107109 1.768550 0.245798 1.674304 -0.000002 24 H 3.023774 7.830854 6.571511 0.094920 1.333092 0.98336722E+01 0.99326679E+02 1.839393 1.709958 -0.985132 2.393353 0.998019 3.413190 8.986991 0.543838 1.115029 -0.750940 0.003066 -0.031117 0.022789 0.038691 0.001252 -0.006306 -0.015899 -0.000335 -0.015573 -0.018477 0.001601 0.016875 1.929866 1.839758 -0.262343 0.237969 2.059999 -0.559472 1.889841 -0.000003 25 H 4.424781 10.105882 3.771677 0.095671 1.343846 0.99014703E+01 0.10006093E+03 1.840441 1.709019 -0.995447 2.388312 0.997862 3.408465 8.940967 0.547919 1.106179 -0.753359 0.024365 0.008331 -0.026295 0.036803 -0.000755 -0.006834 -0.013915 0.007061 0.017350 -0.016677 -0.000020 0.016697 1.931195 2.509724 0.081227 -0.373376 1.512367 -0.162678 1.771494 -0.000008 26 H 15.930151 9.278970 7.247173 0.114827 1.283095 0.98160276E+01 0.99338207E+02 1.812743 1.728035 -1.034155 2.380598 0.997795 3.361572 8.928134 0.530549 1.140776 -0.744906 0.031247 -0.015388 0.023118 0.041804 0.000612 0.010225 -0.015687 0.002787 -0.014266 -0.020734 0.003474 0.017259 1.846549 2.138240 0.024961 0.367450 1.615558 -0.167386 1.785849 0.000004 27 H 14.582433 11.665002 4.181239 0.149525 1.133710 0.83704474E+01 0.83323040E+02 1.807996 1.700039 -1.329941 2.264832 0.994653 3.551101 10.094790 0.475214 1.294793 -0.705048 0.006775 0.030345 -0.032240 0.044790 0.001507 0.014903 -0.005681 -0.001527 -0.014590 -0.018213 0.003990 0.014224 1.875263 1.812994 0.272253 -0.254526 1.830088 -0.466137 1.982707 0.000110 28 H 13.963120 7.936136 7.247173 0.121423 1.255786 0.93384977E+01 0.93696454E+02 1.822093 1.712061 -0.895752 2.456755 0.998610 3.297377 8.830967 0.518642 1.177043 -0.736247 0.000585 -0.037084 0.022175 0.043212 -0.000748 0.007936 -0.015114 -0.000230 -0.019136 -0.019079 0.002505 0.016574 1.884707 1.675764 0.206304 -0.059323 2.132767 -0.505233 1.845589 0.000000 29 H 12.398618 10.310781 4.183553 0.133010 1.189342 0.89398645E+01 0.88703429E+02 1.748829 1.669586 -1.068978 2.382115 0.997714 3.257518 8.669240 0.527933 1.169279 -0.737636 -0.030873 0.010651 -0.037858 0.049998 0.002552 0.010765 -0.014190 0.002938 0.019846 -0.018714 -0.000444 0.019159 1.797709 2.107277 0.085293 0.329230 1.491261 -0.075999 1.794590 -0.000007 30 H 20.558726 13.039689 10.706472 0.138325 1.167250 0.86299501E+01 0.84557519E+02 1.706503 1.626489 -0.920868 2.454048 0.998920 3.143924 8.212838 0.543797 1.149542 -0.743576 0.009507 -0.041120 -0.003403 0.042342 -0.007787 0.007128 -0.000708 -0.033201 0.011985 -0.022115 0.005341 0.016774 1.724040 1.396867 -0.059334 0.050652 2.193549 0.147514 1.581705 0.000007 31 H 19.978181 16.696122 8.892365 0.131066 1.211710 0.90660204E+01 0.90038188E+02 1.757843 1.672467 -0.929846 2.445467 0.998619 3.221896 8.506380 0.533048 1.156990 -0.741498 -0.001340 0.023968 -0.035149 0.042564 0.001892 0.005373 -0.006230 -0.034282 0.023106 -0.022221 0.004849 0.017373 1.780406 1.415957 -0.034898 0.123868 1.736988 -0.202479 2.188274 -0.000002 32 H 21.015022 14.250613 12.768168 0.106837 1.262076 0.95359039E+01 0.96019251E+02 1.806782 1.712485 -0.962637 2.413831 0.998202 3.380566 9.020891 0.527457 1.153248 -0.741245 0.010722 -0.025619 0.034347 0.044170 -0.005618 0.004788 -0.006460 -0.029247 0.014974 -0.018725 0.001253 0.017472 1.853550 1.500847 -0.060601 0.205145 1.730656 -0.249047 2.329146 0.000000 33 H 20.354129 17.831654 10.988769 0.114478 1.243654 0.92461640E+01 0.92153071E+02 1.771697 1.672307 -1.019020 2.392491 0.997849 3.313211 8.723643 0.541821 1.134232 -0.746217 -0.004930 0.044657 0.000884 0.044937 -0.003471 0.005042 -0.006951 -0.030070 -0.000600 -0.016551 -0.002040 0.018591 1.829608 1.445000 -0.004645 0.030818 2.368180 0.216359 1.675643 -0.000003 34 H 25.976145 17.973638 15.466189 0.125823 1.229572 0.88853071E+01 0.87655426E+02 1.756629 1.638591 -1.030042 2.391888 0.998040 3.248689 8.502476 0.547898 1.133183 -0.746595 -0.000462 -0.029647 0.029109 0.041551 -0.009552 0.001260 -0.016689 0.001269 0.006234 -0.018911 -0.000879 0.019790 1.828445 1.730076 0.123442 -0.256017 1.692474 -0.477271 2.062784 -0.000001 35 H 24.325632 20.508952 12.879235 0.109323 1.307320 0.93794001E+01 0.93590868E+02 1.815668 1.670378 -0.988893 2.399327 0.998114 3.322524 8.684894 0.550252 1.115541 -0.751125 -0.030200 0.013666 -0.019343 0.038379 -0.004805 0.005778 -0.016473 0.010245 -0.002622 -0.019365 0.001116 0.018249 1.933897 2.625878 -0.350262 0.121883 1.625471 -0.158408 1.550343 -0.000005 36 H 4.639724 18.351917 14.353197 0.118938 1.200633 0.88265469E+01 0.87245544E+02 1.754564 1.653109 -0.899303 2.448917 0.999037 3.279580 8.693514 0.533716 1.161030 -0.739406 0.035715 -0.022680 0.013830 0.044511 -0.003058 0.005487 -0.017916 0.016736 -0.011173 -0.023152 0.005346 0.017807 1.830221 2.345585 -0.356766 -0.008625 1.544882 -0.095772 1.600195 -0.000016 37 H 26.380657 21.023665 12.039285 0.101185 1.255667 0.91544895E+01 0.90834476E+02 1.767084 1.649915 -0.934968 2.419126 0.998511 3.332090 8.698091 0.553566 1.115116 -0.750862 0.002467 0.027834 -0.018153 0.033322 -0.005365 -0.001705 -0.013630 0.000505 -0.023017 -0.017696 0.003670 0.014026 1.836137 1.834156 0.142355 -0.222772 1.909102 -0.484508 1.765154 -0.000005 38 H 4.961283 21.725352 11.942101 0.115465 1.262240 0.94218565E+01 0.94901869E+02 1.829939 1.718687 -1.058180 2.375937 0.997223 3.408652 9.196954 0.517225 1.175677 -0.735228 -0.021109 0.029924 0.006473 0.037187 -0.003628 -0.007001 -0.000658 -0.012824 -0.031842 -0.014524 0.001785 0.012740 1.905533 2.217723 -0.226907 -0.310829 2.006031 0.003294 1.492846 0.000078 39 H 6.692429 23.401489 10.886957 0.115848 1.217660 0.90484729E+01 0.90064734E+02 1.768240 1.668648 -1.038644 2.379784 0.997520 3.388263 9.035429 0.533263 1.153946 -0.739974 -0.017808 0.027815 0.014828 0.036204 -0.003926 -0.013401 0.002862 -0.005583 -0.017861 -0.016634 0.002836 0.013798 1.843989 1.719624 -0.075136 -0.202514 2.355643 -0.086982 1.456700 0.000018 40 H 9.501074 19.731534 9.979903 0.115876 1.282476 0.95457723E+01 0.96633156E+02 1.862406 1.739555 -1.053625 2.372905 0.997730 3.439129 9.355667 0.508973 1.188766 -0.731917 0.026571 -0.028129 -0.015880 0.041826 -0.003776 -0.014812 0.007254 0.009192 -0.039998 -0.021387 0.000810 0.020577 1.973998 1.871352 -0.479236 -0.082867 2.502158 -0.064145 1.548483 0.000024 41 H 10.112455 21.894647 9.470843 0.109341 1.238260 0.91472612E+01 0.90896780E+02 1.762504 1.659058 -0.969360 2.408888 0.998228 3.330158 8.747136 0.546243 1.128400 -0.747391 0.037839 0.003728 -0.004936 0.038341 -0.004833 -0.007338 -0.001548 0.009268 -0.053687 -0.019800 0.003027 0.016773 1.830087 2.103484 0.228134 -0.307332 1.832142 -0.287944 1.554637 -0.000008 42 H 9.406469 19.786904 12.960222 0.111632 1.331331 0.99253731E+01 0.10143962E+03 1.907198 1.772095 -1.086349 2.355560 0.997344 3.489428 9.531585 0.505111 1.186475 -0.732419 -0.025286 0.028790 0.013438 0.040605 -0.005121 -0.001795 0.016002 -0.009027 -0.028755 -0.018774 -0.001123 0.019896 2.023037 2.412378 -0.590386 0.089343 2.085132 0.068834 1.571602 0.000009 43 H 9.910028 23.263506 7.874243 0.128715 1.222549 0.87429485E+01 0.85906090E+02 1.750719 1.626668 -0.954186 2.427548 0.998644 3.221394 8.415006 0.549249 1.134935 -0.746284 0.015038 -0.030100 -0.015741 0.037148 -0.004562 -0.017121 0.006055 -0.010147 -0.000579 -0.019885 0.001007 0.018878 1.818571 1.465662 -0.194602 -0.182210 2.370883 0.114828 1.619169 -0.000002 44 H 4.742083 1.764354 10.514417 0.123261 1.139975 0.79188052E+01 0.75887019E+02 1.665744 1.540370 -0.879064 2.461108 0.999070 3.174826 8.183641 0.568822 1.123626 -0.748342 -0.020300 -0.002059 0.028076 0.034707 -0.004753 -0.016194 0.002309 -0.007421 0.007704 -0.018107 0.001116 0.016991 1.750405 1.706757 0.236989 -0.475030 1.779021 -0.241587 1.765436 -0.000006 45 H 10.995829 15.225072 11.247927 0.119805 1.333409 0.10104416E+02 0.10360785E+03 1.906839 1.789543 -1.106428 2.356765 0.996827 3.428081 9.342699 0.502597 1.188514 -0.732982 0.027551 -0.024277 0.002352 0.036796 -0.007133 0.006014 0.003785 0.001279 -0.033795 -0.014903 0.001940 0.012963 1.978361 2.069990 -0.414396 0.078305 2.297845 0.237147 1.567248 0.000048 46 H 12.542798 16.478132 12.316955 0.118897 1.330762 0.10140974E+02 0.10388275E+03 1.889377 1.781575 -1.046815 2.377818 0.997605 3.417954 9.254084 0.509428 1.173707 -0.736656 0.021492 -0.024750 -0.003517 0.032967 -0.007797 0.005349 0.008911 -0.000227 -0.036145 -0.018363 0.004203 0.014161 1.946688 2.252487 -0.409831 0.098899 2.077872 0.153703 1.509705 0.000010 47 H 11.565132 20.021486 13.820998 0.118222 1.262458 0.92944020E+01 0.92743809E+02 1.794478 1.682042 -0.958520 2.422023 0.998459 3.277444 8.631362 0.537724 1.141520 -0.745108 0.006556 0.033640 0.018831 0.039106 -0.005231 0.003742 0.014817 -0.008859 -0.037428 -0.021116 0.002628 0.018488 1.856620 1.771021 0.201128 0.304556 2.083662 0.435465 1.715176 -0.000002 48 H 7.680704 2.118907 7.082885 0.094920 1.333093 0.98336789E+01 0.99326769E+02 1.839394 1.709959 -0.985132 2.393353 0.998019 3.413191 8.986996 0.543838 1.115030 -0.750940 0.019558 0.000728 -0.033377 0.038691 -0.004662 -0.014354 0.003665 -0.013516 0.018162 -0.018477 0.001601 0.016875 1.929867 1.823336 0.210519 -0.559058 1.789193 -0.220914 2.177072 -0.000004 49 H 5.326455 3.814154 9.644386 0.095671 1.343851 0.99015170E+01 0.10006156E+03 1.840449 1.709026 -0.995446 2.388313 0.997862 3.408468 8.940993 0.547916 1.106182 -0.753358 -0.022152 0.027215 0.011097 0.036803 -0.006922 -0.014790 0.001765 -0.001286 -0.009967 -0.016677 -0.000020 0.016697 1.931204 1.658824 -0.259869 -0.170715 2.584843 0.142181 1.549946 -0.000008 50 H 10.047605 14.833299 8.450407 0.114827 1.283091 0.98159934E+01 0.99337755E+02 1.812738 1.728030 -1.034155 2.380598 0.997795 3.361568 8.928113 0.530550 1.140774 -0.744907 0.024929 0.028465 -0.017773 0.041804 0.011342 -0.014670 0.001282 -0.006592 0.012767 -0.020734 0.003474 0.017259 1.846544 1.841421 0.403824 -0.182095 2.045098 0.007375 1.653111 0.000006 51 H 7.113188 13.829890 11.150743 0.149525 1.133708 0.83704285E+01 0.83322778E+02 1.807992 1.700035 -1.329940 2.264832 0.994653 3.551097 10.094764 0.475216 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0.84557599E+02 1.706504 1.626489 -0.920869 2.454048 0.998920 3.143925 8.212842 0.543797 1.149543 -0.743576 -0.006588 0.010371 -0.040520 0.042342 0.003391 -0.000585 -0.008495 0.024892 0.043897 -0.022115 0.005341 0.016774 1.724041 1.627356 0.016202 0.199995 1.389601 -0.089011 2.155167 0.000007 55 H 12.944299 18.561160 15.648988 0.131066 1.211708 0.90660019E+01 0.90037944E+02 1.757839 1.672464 -0.929846 2.445468 0.998619 3.221895 8.506370 0.533049 1.156988 -0.741498 -0.032310 0.002549 0.027590 0.042564 0.002122 -0.005297 0.001955 0.029282 0.043654 -0.022221 0.004849 0.017373 1.780402 2.158045 0.029878 -0.249819 1.397939 -0.018153 1.785224 -0.000001 56 H 16.634578 19.160230 12.802876 0.106837 1.262073 0.95358731E+01 0.96018849E+02 1.806778 1.712481 -0.962637 2.413831 0.998202 3.380563 9.020874 0.527458 1.153247 -0.741245 0.032467 0.006883 -0.029146 0.044170 0.001564 -0.006243 -0.005388 0.022199 0.040261 -0.018725 0.001253 0.017472 1.853545 2.305258 0.100419 -0.314641 1.464897 -0.044829 1.790481 -0.000001 57 H 15.179304 18.670145 16.553728 0.114479 1.243653 0.92461513E+01 0.92152913E+02 1.771696 1.672306 -1.019019 2.392491 0.997849 3.313209 8.723636 0.541822 1.134231 -0.746217 0.005025 -0.005572 0.044306 0.044937 0.002911 -0.005602 -0.003343 0.015254 0.049315 -0.016551 -0.002040 0.018591 1.829606 1.732681 -0.004569 0.282068 1.441913 -0.042009 2.314225 -0.000003 58 H 20.287551 23.716549 16.215897 0.125823 1.229568 0.88852749E+01 0.87655017E+02 1.756625 1.638587 -1.030042 2.391888 0.998040 3.248687 8.502463 0.547899 1.133181 -0.746595 0.025530 -0.003546 -0.032591 0.041551 0.000356 -0.017740 -0.007562 -0.000969 0.005760 -0.018911 -0.000879 0.019790 1.828440 1.896344 -0.261404 -0.484107 1.790736 0.209626 1.798239 -0.000004 59 H 17.805518 22.353562 19.013417 0.109322 1.307322 0.93794250E+01 0.93591196E+02 1.815672 1.670382 -0.988893 2.399327 0.998114 3.322526 8.684908 0.550251 1.115543 -0.751124 -0.021260 -0.027854 0.015657 0.038379 0.006268 -0.017029 -0.003380 -0.007207 -0.003413 -0.019365 0.001116 0.018249 1.933902 1.553326 0.213134 -0.189016 2.590066 -0.341105 1.658314 -0.000006 60 H 16.673049 2.661506 16.711074 0.118938 1.200637 0.88265886E+01 0.87246086E+02 1.754571 1.653115 -0.899304 2.448916 0.999037 3.279584 8.693540 0.533714 1.161033 -0.739405 0.015522 0.034102 -0.024030 0.044512 0.007098 -0.018108 -0.001469 -0.014847 -0.007989 -0.023153 0.005346 0.017807 1.830228 1.579074 0.045750 -0.141132 2.345716 -0.339335 1.565895 -0.000019 61 H 17.277257 24.487236 19.615034 0.101185 1.255674 0.91545506E+01 0.90835246E+02 1.767092 1.649921 -0.934967 2.419126 0.998511 3.332095 8.698116 0.553564 1.115118 -0.750862 -0.014667 0.004255 0.029616 0.033322 -0.000476 -0.012650 -0.003662 -0.015194 0.019064 -0.017696 0.003670 0.014026 1.836146 1.617119 -0.180077 -0.435000 1.880783 0.219062 2.010537 -0.000006 62 H 14.689871 3.224699 20.323091 0.115465 1.262242 0.94218731E+01 0.94902095E+02 1.829942 1.718689 -1.058181 2.375936 0.997223 3.408653 9.196965 0.517224 1.175679 -0.735228 0.007039 -0.022111 0.029059 0.037187 -0.006021 0.001378 -0.003045 -0.012620 0.034810 -0.014524 0.001785 0.012740 1.905537 1.430444 -0.238322 0.034344 2.286706 -0.197891 1.999460 0.000078 63 H 14.033748 5.047575 22.102489 0.115848 1.217660 0.90484703E+01 0.90064699E+02 1.768239 1.668647 -1.038643 2.379785 0.997520 3.388263 9.035428 0.533263 1.153945 -0.739974 0.015457 -0.019803 0.026069 0.036204 -0.012708 0.003719 -0.002936 -0.011779 0.015076 -0.016634 0.002836 0.013798 1.843989 1.402568 -0.171132 0.004197 1.765539 -0.053931 2.363858 0.000017 64 H 13.085074 7.991067 18.550634 0.115876 1.282477 0.95457831E+01 0.96633306E+02 1.862409 1.739557 -1.053625 2.372905 0.997730 3.439130 9.355676 0.508972 1.188767 -0.731917 -0.015479 0.028632 -0.026269 0.041826 -0.011976 0.008403 -0.003199 -0.029418 0.001053 -0.021387 0.000810 0.020577 1.974001 1.518633 -0.091100 -0.017536 1.898475 -0.468898 2.504894 0.000023 65 H 12.885567 8.630956 20.755792 0.109341 1.238262 0.91472772E+01 0.90896995E+02 1.762507 1.659060 -0.969360 2.408888 0.998228 3.330160 8.747149 0.546241 1.128402 -0.747391 0.000057 0.038107 0.004234 0.038341 -0.003836 0.000362 -0.004093 -0.034364 0.013168 -0.019800 0.003027 0.016773 1.830091 1.438390 -0.200909 -0.218911 2.161657 0.288004 1.890225 -0.000008 66 H 16.021496 7.541448 18.286848 0.111632 1.331333 0.99253916E+01 0.10143988E+03 1.907201 1.772098 -1.086349 2.355560 0.997344 3.489429 9.531596 0.505110 1.186476 -0.732419 0.013293 -0.027073 0.027187 0.040605 -0.001523 0.016931 -0.006978 -0.007174 0.017057 -0.018774 -0.001123 0.019896 2.023041 1.610003 0.122491 0.049538 2.394505 -0.606862 2.064615 0.000008 67 H 11.430700 8.602614 22.287602 0.128715 1.222551 0.87429651E+01 0.85906307E+02 1.750722 1.626670 -0.954187 2.427548 0.998644 3.221396 8.415018 0.549248 1.134936 -0.746283 -0.016933 0.017191 -0.028244 0.037148 -0.017738 0.006117 -0.003462 -0.002373 0.011462 -0.019885 0.001007 0.018878 1.818575 1.601480 -0.218372 0.169930 1.516387 -0.195759 2.337857 -0.000003 68 H 11.134271 3.432951 0.629384 0.123261 1.139975 0.79188014E+01 0.75886987E+02 1.665745 1.540371 -0.879064 2.461108 0.999070 3.174825 8.183643 0.568821 1.123628 -0.748341 0.025063 -0.023472 -0.005051 0.034707 -0.017091 0.001867 -0.003240 -0.000081 0.005810 -0.018107 0.001116 0.016991 1.750406 1.607776 -0.435006 -0.198607 1.813180 0.312492 1.830261 -0.000006 69 H 14.037174 9.381779 13.934379 0.119805 1.333412 0.10104440E+02 0.10360819E+03 1.906843 1.789547 -1.106427 2.356765 0.996827 3.428082 9.342713 0.502596 1.188517 -0.732982 0.003043 0.027384 -0.024389 0.036796 0.007034 0.004462 -0.008330 -0.013589 0.012005 -0.014903 0.001940 0.012963 1.978366 1.640408 0.085360 0.256840 2.055650 -0.454438 2.239041 0.000048 70 H 15.410823 10.774215 15.065882 0.118897 1.330762 0.10140984E+02 0.10388290E+03 1.889379 1.781577 -1.046814 2.377818 0.997605 3.417954 9.254092 0.509427 1.173709 -0.736655 -0.003526 0.022073 -0.024232 0.032967 0.006241 0.009568 -0.009540 -0.013267 0.012102 -0.018363 0.004203 0.014161 1.946690 1.571965 0.136604 0.159021 2.229431 -0.440280 2.038674 0.000010 71 H 17.154685 9.579032 18.427997 0.118221 1.262465 0.92944627E+01 0.92744610E+02 1.794488 1.682051 -0.958521 2.422023 0.998459 3.277450 8.631400 0.537720 1.141525 -0.745107 0.022947 0.003835 0.031433 0.039106 0.004363 0.016147 -0.007591 -0.009052 0.021751 -0.021116 0.002628 0.018488 1.856631 1.888602 0.310142 0.481404 1.694473 0.110519 1.986819 -0.000002 72 H 8.136699 6.754594 1.349011 0.094920 1.333090 0.98336581E+01 0.99326491E+02 1.839390 1.709956 -0.985131 2.393353 0.998019 3.413189 8.986983 0.543839 1.115028 -0.750941 -0.030526 0.023383 0.004295 0.038691 -0.016320 0.002939 -0.003477 0.009089 0.008934 -0.018477 0.001601 0.016875 1.929864 1.994432 -0.553972 -0.223023 1.954533 0.297983 1.840625 -0.000004 73 H 10.563180 4.090473 2.760497 0.095671 1.343851 0.99015211E+01 0.10006162E+03 1.840450 1.709027 -0.995446 2.388313 0.997862 3.408468 8.940995 0.547915 1.106183 -0.753358 0.011190 -0.023663 0.025871 0.036803 -0.014538 0.001671 -0.005540 -0.011137 0.005593 -0.016677 -0.000020 0.016697 1.931205 1.546008 -0.183923 0.218447 1.704854 -0.268216 2.542753 -0.000008 74 H 11.120535 8.778615 13.844137 0.114827 1.283095 0.98160314E+01 0.99338254E+02 1.812743 1.728035 -1.034156 2.380598 0.997795 3.361572 8.928134 0.530549 1.140776 -0.744906 -0.011534 0.026501 0.030203 0.041804 -0.014168 0.002456 0.012643 0.003270 0.002792 -0.020734 0.003474 0.017259 1.846549 1.628997 -0.112216 0.098983 1.871600 0.412100 2.039050 0.000005 75 H 13.327930 5.556555 12.557602 0.149525 1.133707 0.83704210E+01 0.83322702E+02 1.807992 1.700035 -1.329940 2.264832 0.994653 3.551097 10.094770 0.475215 1.294792 -0.705049 0.030938 -0.031725 0.006522 0.044790 -0.003696 0.001687 0.015781 0.005032 -0.006095 -0.018214 0.003990 0.014224 1.875259 1.894599 -0.462366 0.313670 1.938145 -0.217259 1.793033 0.000109 76 H 9.551727 8.586905 12.062424 0.121423 1.255785 0.93384852E+01 0.93696292E+02 1.822091 1.712059 -0.895752 2.456755 0.998610 3.297376 8.830961 0.518642 1.177043 -0.736247 -0.036747 0.022585 0.002622 0.043212 -0.014054 0.000754 0.010493 0.007330 0.003251 -0.019079 0.002505 0.016574 1.884705 2.175279 -0.490159 0.199612 1.843504 -0.020993 1.635331 0.000002 77 H 11.721847 5.344267 10.563009 0.133010 1.189337 0.89398131E+01 0.88702765E+02 1.748821 1.669579 -1.068977 2.382115 0.997714 3.257515 8.669216 0.527935 1.169275 -0.737637 0.006876 -0.041056 -0.027693 0.049998 -0.012422 0.004181 0.011136 -0.013274 -0.015058 -0.018714 -0.000444 0.019159 1.797701 1.520384 -0.019104 0.159065 1.869298 0.358432 2.003421 -0.000010 78 H 15.408661 12.661468 17.594988 0.138325 1.167253 0.86299850E+01 0.84557972E+02 1.706509 1.626494 -0.920869 2.454048 0.998920 3.143927 8.212859 0.543795 1.149545 -0.743575 -0.039685 -0.001847 0.014646 0.042342 -0.001081 -0.011462 0.004842 0.006988 -0.052684 -0.022115 0.005341 0.016774 1.724046 2.168011 0.135343 -0.167826 1.586826 0.014926 1.417302 0.000007 79 H 18.969214 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0.018591 1.829607 2.353825 0.205010 -0.137028 1.674162 -0.018436 1.460833 -0.000003 82 C 21.723933 17.225520 19.457688 0.643782 24.201612 0.24889270E+03 0.51355030E+04 7.840608 5.632160 -0.083371 2.038552 0.999224 21.791309 60.425108 0.621107 0.477935 -1.019033 -0.011842 0.052303 -0.073266 0.090795 0.075289 -0.023574 0.027774 -0.060070 -0.246641 -0.102372 -0.020277 0.122649 11.253594 7.874410 -2.750637 2.740849 7.368037 -3.572629 18.518336 -0.000007 83 C 22.143503 16.581219 20.866860 -0.029366 38.034401 0.41528740E+03 0.95712407E+04 9.840449 6.719248 0.109815 2.037314 0.999421 27.100899 75.046028 0.651873 0.407684 -1.078909 0.010955 -0.030081 0.044365 0.054709 0.007932 -0.002721 -0.006173 0.015087 0.065035 -0.022279 -0.000924 0.023203 15.441023 8.851547 -4.071913 4.597006 10.577380 -6.431535 26.894142 -0.000016 84 C 21.556962 17.175165 21.931260 -0.127082 35.727610 0.42696441E+03 0.99826525E+04 9.443723 6.873364 0.109361 1.999944 0.999658 29.396060 84.000489 0.631355 0.414933 -1.066221 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0.53886723E+03 0.12905126E+05 8.528239 7.081343 0.558865 2.215767 0.998737 27.990114 72.396137 0.732900 0.348964 -1.152108 -0.050711 -0.029364 0.010864 0.059598 -0.008695 -0.021319 -0.026186 0.075198 0.049017 -0.058184 0.012042 0.046142 10.317461 12.986993 4.674734 -3.342539 9.938771 -1.583623 8.026621 0.000001 253 O 19.320743 20.523594 18.063556 -0.591594 33.920273 0.48046794E+03 0.11216162E+05 8.312034 6.712669 0.454659 2.191445 0.997975 27.477916 70.886916 0.746052 0.351688 -1.146292 0.025233 0.047355 -0.012369 0.055065 0.019223 0.032944 -0.036214 0.038893 -0.043024 -0.064706 0.019759 0.044946 10.885113 5.838374 -0.447768 -0.192280 19.471870 -2.223307 7.345095 -0.000007 254 O 14.923217 4.059226 16.072666 -0.441411 31.113782 0.45886612E+03 0.10643284E+05 8.003344 6.683464 -0.106910 2.037102 0.998045 25.846683 67.576037 0.723382 0.365047 -1.129908 -0.010610 0.011885 0.096988 0.098288 0.000465 0.013493 0.048831 0.028452 0.279981 -0.075312 -0.033390 0.108702 9.248165 6.414031 -1.222324 2.135163 7.804707 0.958250 13.525757 0.020443 255 O 12.813580 5.248097 15.288481 -0.423800 29.879590 0.44374170E+03 0.10215479E+05 7.805365 6.596130 -0.033440 2.064868 0.997849 25.716549 67.174424 0.723599 0.367688 -1.126892 0.026797 0.088397 0.014714 0.093535 0.033263 -0.017855 0.021642 -0.149325 -0.230782 -0.088948 -0.032808 0.121757 9.105299 6.014003 0.547470 1.159526 14.906038 0.188275 6.395858 0.017565 256 O 14.318074 3.909277 13.761993 -0.757567 31.037384 0.51784804E+03 0.12324461E+05 7.694532 6.948901 0.437404 2.154521 0.998583 29.305606 76.479772 0.736003 0.349672 -1.147276 0.052735 -0.008957 -0.101584 0.114806 0.006255 0.021819 -0.024890 -0.032461 -0.016031 -0.039579 0.004146 0.035432 8.130908 5.707588 -0.798826 -0.888231 6.682251 -0.183152 12.002885 0.083837 257 O 12.872420 2.901913 15.484700 -0.756685 31.056201 0.53017684E+03 0.12724755E+05 7.755682 7.093561 0.347589 2.122803 0.998553 29.553549 78.101226 0.717032 0.355909 -1.139305 -0.075211 -0.072089 0.039321 0.111354 -0.022500 0.003910 0.012406 0.005617 0.111406 -0.043019 0.003353 0.039666 8.348768 7.011229 2.955232 0.117141 11.938925 -0.969074 6.096150 0.094533 258 O 8.722118 7.332643 3.719151 -0.587623 33.358779 0.47323688E+03 0.10994049E+05 8.197170 6.646059 0.454205 2.195477 0.998259 27.189898 69.735749 0.753262 0.350010 -1.148864 -0.011870 -0.053617 -0.015453 0.057048 0.008410 -0.016180 0.009369 0.014297 -0.195382 -0.068748 0.023988 0.044760 10.468573 7.406630 -3.259031 -1.951519 12.411628 5.586666 11.587460 0.000018 259 O 9.748732 5.614614 4.674797 -0.595397 34.189322 0.48086916E+03 0.11217459E+05 8.344276 6.704775 0.483926 2.202976 0.998017 27.376462 70.386182 0.748972 0.350568 -1.148271 -0.026043 0.005092 -0.044799 0.052068 0.030779 0.005099 -0.046602 0.054162 0.038371 -0.071519 0.022915 0.048604 10.828888 5.887401 -0.166105 1.027509 6.883338 -0.088804 19.715924 0.000010 260 O 8.677782 7.541275 9.793633 -0.591254 32.560829 0.47000751E+03 0.10919683E+05 8.092622 6.659582 0.498270 2.213824 0.998164 27.178884 70.114272 0.745041 0.353851 -1.143705 0.053127 0.002675 0.024961 0.058759 0.001195 -0.010850 -0.032324 -0.005355 -0.118794 -0.054640 0.016926 0.037714 9.856134 13.010998 -2.811435 4.746057 7.285228 -1.123643 9.272177 0.000002 261 O 10.231398 6.261176 8.934015 -0.574796 33.688579 0.47988643E+03 0.11212814E+05 8.313403 6.767253 0.350139 2.171668 0.997566 26.969601 69.884185 0.732508 0.357864 -1.139928 0.008687 0.016218 0.052101 0.055254 0.015985 -0.044084 -0.019218 -0.073357 0.001810 -0.066189 0.008032 0.058157 10.138438 6.834313 -0.045985 1.208916 7.175721 2.958066 16.405279 -0.000002 262 O 20.588432 18.253449 16.394762 -1.139290 63.862502 0.14983210E+04 0.46231802E+05 12.605247 11.896462 -0.201668 1.843708 0.998348 39.274422 114.462312 0.560413 0.354211 -1.150398 0.011475 0.010173 0.009138 0.017851 0.001213 0.001090 0.000967 0.000293 -0.000710 -0.001105 -0.001103 0.002208 14.715263 14.252362 -2.123299 -1.907092 14.764786 -1.690802 15.128640 0.000000 263 O 8.481436 7.519536 6.753847 -1.136444 62.562264 0.14686092E+04 0.45059224E+05 12.407860 11.755672 -0.160024 1.859272 0.998381 38.947996 112.948759 0.565729 0.352874 -1.152238 -0.001089 -0.000966 -0.000867 0.001694 0.005704 0.005124 0.004542 0.001376 -0.003332 -0.005191 -0.005190 0.010381 14.443241 14.058342 -1.765529 -1.585757 14.484413 -1.405908 14.786968 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.708228 The total net atomic charge of the unit cell is 0.000001 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= 2079278 The rms potential error without charges in kcal/mol is= 7.21957 The rms potential error with partial charges in kcal/mol is= 0.71205 The RRMSE value at monopole order= 0.09863 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.71813 The RRMSE value at monopole order with cloud penetration is= 0.09947 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.27638 The RRMSE value at dipole order= 0.03828 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.27214 The RRMSE value at dipole order with cloud penetration= 0.03769 ****************************************************** 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.