616 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.847400 0.000000 0.000000 }, { 0.000000 32.653000 0.000000 }, { 0.000000 -3.613324 18.178673 }] Cu 4.664497 22.004673 5.617574 0.771588 Cu 9.345887 20.953259 10.227140 0.768959 Cu 0.048604 13.384545 13.701993 0.843563 Cu 2.368598 24.381625 8.956632 0.715476 Cu 11.416074 23.695397 13.407862 0.715114 Cu 11.588197 25.168165 3.471763 0.771352 Cu 2.422187 22.606255 17.040870 0.768545 Cu 6.972304 -2.478031 13.566017 0.854722 Cu 9.292298 22.791213 0.132704 0.714615 Cu 4.492374 19.864117 13.860147 0.710942 Cu 9.182903 7.035003 12.561099 0.771654 Cu 4.501513 8.086417 7.951533 0.768447 Cu 13.798796 15.655131 4.476680 0.855153 Cu 11.478802 4.658051 9.222041 0.714689 Cu 2.431326 5.344279 4.770811 0.714443 Cu 2.259203 3.871511 14.706910 0.771237 Cu 11.425213 6.433421 1.137803 0.768418 Cu 6.875096 31.517707 4.612656 0.854653 Cu 4.555102 6.248463 18.045969 0.714608 Cu 9.355026 9.175559 4.318526 0.715118 Cu 0.000000 14.519838 9.089336 0.851876 Cu 6.923700 0.000000 0.000000 0.851108 Cu 6.923700 -1.806662 9.089336 0.861770 Cu 0.000000 16.326500 0.000000 0.862380 H 12.637137 18.111958 7.215115 0.192064 H 13.744929 18.163645 6.084402 0.168789 H 0.101086 18.973447 7.431442 0.183779 H 4.280231 16.088827 9.327477 0.190038 H 4.360546 16.206545 7.749568 0.168225 H 4.237304 14.784156 8.433086 0.184499 H 3.366303 18.695301 8.929364 0.124637 H 2.333287 17.612550 5.210008 0.129013 H 3.466004 19.476758 4.422871 0.101936 H 4.476864 20.505392 8.069513 0.097079 H 3.975589 24.582954 3.966586 0.119435 H 5.237087 26.347009 3.157636 0.109259 H 8.728016 25.341864 7.869548 0.104726 H 10.026902 23.631178 8.722127 0.122112 H 9.574092 19.529608 12.748703 0.095977 H 10.450633 18.390690 9.114787 0.102398 H 11.537654 16.499275 9.907377 0.131434 H 10.568336 17.661491 13.637640 0.126522 H 9.647484 13.777726 13.348600 0.185275 H 9.532550 15.081668 12.456027 0.171467 H 9.668255 15.209570 14.030300 0.187324 H 1.293347 16.954321 11.790687 0.180582 H 0.051235 17.868537 12.152443 0.181328 H 0.103855 17.120736 10.756321 0.172862 H 3.085201 21.636273 10.298218 0.113812 H 1.876323 19.742477 10.839943 0.102909 H 2.459298 25.420680 6.191656 0.109467 H 3.634942 26.942549 9.607429 0.092144 H 3.448003 27.165587 5.035492 0.134492 H 4.674882 28.709630 8.503983 0.127083 H 2.626852 31.096527 4.890063 0.182051 H 2.511918 29.926233 5.948062 0.170246 H 2.626852 29.589741 4.404692 0.195113 H 7.966409 27.679907 6.193474 0.195755 H 6.578900 27.138306 6.733380 0.168372 H 7.430515 28.149809 7.607775 0.173584 H 3.820498 22.701941 12.641449 0.116815 H 5.116614 24.499104 11.945206 0.103835 H 11.389487 24.799919 10.661792 0.106292 H 10.386935 26.530319 9.512900 0.137164 H 10.148759 26.232166 14.068475 0.093975 H 9.136515 28.018865 12.997751 0.127744 H 11.215009 29.073923 8.987536 0.193254 H 11.271784 29.331701 10.549084 0.173278 H 11.159620 30.555738 9.549257 0.184728 H 6.587208 27.297572 12.076092 0.175519 H 7.185416 26.390333 10.923565 0.173587 H 5.778520 27.091851 10.729053 0.183162 H 5.713437 29.060880 1.874221 0.192064 H 6.821229 29.009193 3.004935 0.168967 H 7.024786 28.199391 1.657895 0.183986 H 11.203931 27.470687 17.940532 0.189883 H 11.284246 30.966293 1.339768 0.168409 H 11.161004 32.388682 0.656250 0.184515 H 10.290003 28.477537 0.159972 0.124551 H 9.256987 29.560288 3.879329 0.128956 H 10.389704 27.696080 4.666465 0.101926 H 11.400564 26.667446 1.019824 0.097182 H 10.899289 22.589884 5.122750 0.119421 H 12.160787 20.825829 5.931701 0.109347 H 1.804316 21.830974 1.219789 0.104861 H 3.103202 23.541660 0.367209 0.122196 H 2.650392 24.029906 14.519306 0.096264 H 3.526933 28.782148 -0.025450 0.102560 H 4.613954 27.060239 17.360633 0.131410 H 3.644636 25.898023 13.630369 0.126517 H 2.723784 29.781788 13.919410 0.185608 H 2.608850 28.477846 14.811983 0.172202 H 2.744555 28.349944 13.237710 0.187897 H 8.217047 26.605193 15.477322 0.181080 H 6.974935 25.690977 15.115567 0.182350 H 7.027556 26.438778 16.511689 0.173724 H 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3.618996 11.987017 0.109498 H 10.212458 2.097127 8.571244 0.092149 H 10.399397 1.874089 13.143181 0.134494 H 9.172518 0.330046 9.674690 0.127047 H 11.220548 -2.056851 13.288610 0.181966 H 11.335482 -0.886557 12.230611 0.170253 H 11.220548 -0.550065 13.773981 0.195120 H 5.880991 1.359769 11.985199 0.195759 H 7.268500 1.901370 11.445293 0.168401 H 6.416885 0.889867 10.570898 0.173573 H 10.026902 6.337735 5.537224 0.116752 H 8.730786 4.540572 6.233467 0.103812 H 2.457913 4.239757 7.516881 0.106326 H 3.460465 2.509357 8.665773 0.137190 H 3.698641 2.807510 4.110198 0.093958 H 4.710885 1.020811 5.180922 0.127704 H 2.632391 -0.034247 9.191137 0.193325 H 2.575616 -0.292025 7.629589 0.173299 H 2.687780 -1.516062 8.629416 0.184693 H 7.260192 1.742104 6.102581 0.175524 H 6.661984 2.649343 7.255108 0.173610 H 8.068880 1.947825 7.449620 0.183181 H 8.133963 -0.021204 16.304452 0.192061 H 7.026171 0.030483 15.173738 0.168967 H 6.822614 0.840285 16.520778 0.184011 H 2.643469 1.568989 0.238141 0.189887 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17.593320 0.127113 H 4.296848 12.963365 13.979400 0.181735 H 4.411782 11.793071 15.037398 0.169543 H 4.296848 11.456579 13.494029 0.194491 H 12.804691 9.546745 15.282810 0.195134 H 0.344800 9.005144 15.822717 0.167447 H 13.340585 10.016647 16.697111 0.172852 H 3.103202 8.182103 3.552113 0.116752 H 1.807086 9.979266 2.855870 0.103935 H 9.381614 10.280081 1.572455 0.106171 H 10.384165 12.010481 0.423563 0.137233 H 10.622341 11.712328 4.979139 0.093970 H 11.634585 13.499027 3.908415 0.127766 H 9.556091 10.940761 18.076872 0.193404 H 9.499316 14.811863 1.459747 0.173058 H 9.611480 16.035900 0.459920 0.184736 H 0.336492 12.777734 2.986756 0.175357 H 13.585684 11.870495 1.834228 0.173385 H 1.145180 12.572013 1.639716 0.183221 C 13.589838 18.159672 7.042418 -0.569041 C 0.425115 16.967572 7.653221 0.456323 C 1.834781 16.859383 7.744115 -0.339442 C 2.482839 15.810357 8.420361 0.454103 C 3.970050 15.713361 8.489440 -0.559614 C 2.668394 17.974052 7.169669 0.169474 C 3.352456 18.847907 8.002252 -0.199081 C 2.740400 18.207000 5.815357 -0.186085 C 3.418923 19.327744 5.349983 0.090821 C 4.011592 19.934395 7.484160 0.109652 C 7.401435 22.354567 5.526317 0.550546 C 6.835077 23.587116 4.866431 0.026283 C 4.908903 24.584971 4.082930 0.064004 C 5.670510 25.649587 3.615738 0.062624 C 7.571758 24.692457 4.421053 0.090106 C 9.050661 24.879287 4.622837 0.563137 C 4.895056 23.465413 8.682134 0.583736 C 6.390575 23.491899 8.816656 0.078613 C 7.160491 22.455196 9.343838 0.031572 C 8.300132 24.603864 8.264025 0.065577 C 9.089433 23.578528 8.760303 0.072081 C 6.610749 21.208057 9.998270 0.552176 C 9.996438 18.920956 12.168804 0.101861 C 10.518485 18.257023 10.041899 0.096067 C 11.169313 17.121224 10.509091 -0.183951 C 10.602954 17.814097 12.710528 -0.202645 C 11.267629 16.924173 11.881581 0.170970 C 9.938279 14.698461 13.250435 -0.560840 C 11.431029 14.739823 13.119548 0.462172 C 12.080472 15.791379 12.430577 -0.344791 C 13.481829 15.866527 12.308779 0.444686 C 0.333722 17.058300 11.697976 -0.567011 C 13.570452 23.724269 8.447629 0.550175 C 0.293565 22.523725 9.158415 0.034486 C 2.172657 21.591108 10.081892 0.065210 C 1.440130 20.457593 10.412744 0.056093 C 13.407053 21.394468 9.505628 0.092652 C 11.939228 21.191640 9.218405 0.561154 C 2.928725 26.082908 6.667937 0.113631 C 3.619710 26.969358 8.667591 0.076756 C 3.529702 27.121576 5.969876 -0.187743 C 4.251152 28.034106 8.005888 -0.183228 C 4.248382 28.089234 6.644305 0.172437 C 2.910723 30.194755 5.106389 -0.556989 C 4.403473 30.156539 5.226368 0.463609 C 5.059840 29.149314 5.953515 -0.335579 C 6.468121 29.063517 6.051680 0.453971 C 7.174338 27.904249 6.704295 -0.560825 C 8.924649 22.681499 13.112277 0.586417 C 7.163260 20.439723 14.313887 0.557722 C 6.631520 21.637628 13.570379 0.040753 C 7.415283 22.708906 13.130456 0.078148 C 4.751043 22.684672 12.775971 0.070000 C 5.533421 23.766237 12.361498 0.060016 C 10.899289 25.440852 11.141709 0.108293 C 10.299696 26.479124 10.447283 -0.192355 C 10.177839 26.279838 13.130456 0.086244 C 9.561630 27.353311 12.490566 -0.180212 C 9.574092 27.441022 11.132619 0.173010 C 10.892365 29.635417 9.711047 -0.563160 C 9.401000 29.556416 9.778308 0.468292 C 8.752942 28.498469 10.460008 -0.341965 C 7.344661 28.387863 10.523634 0.450743 C 6.663369 27.185010 11.116259 -0.558195 C 6.666138 29.013166 2.046919 -0.569077 C 7.348815 30.205266 1.436115 0.456420 C 8.758480 30.313455 1.345222 -0.339178 C 9.406539 31.362481 0.668975 0.454072 C 10.893750 31.459477 0.599896 -0.559652 C 9.592094 29.198786 1.919668 0.169201 C 10.276156 28.324931 1.087085 -0.199189 C 9.664100 28.965838 3.273979 -0.186183 C 10.342623 27.845094 3.739353 0.090884 C 10.935292 27.238443 1.605177 0.109977 C 0.477735 24.818271 3.563020 0.550614 C 13.758777 23.585722 4.222906 0.026120 C 11.832603 22.587867 5.006407 0.064022 C 12.594210 21.523251 5.473598 0.062829 C 0.648058 22.480381 4.668283 0.090032 C 2.126961 22.293551 4.466500 0.563091 C 11.818756 23.707425 0.407202 0.583774 C 13.314275 23.680939 0.272680 0.078749 C 0.236791 21.104318 17.924172 0.031251 C 1.376432 22.568974 0.825312 0.066020 C 2.165733 23.594310 0.329034 0.072310 C 13.534449 22.351457 17.269739 0.552400 C 3.072738 24.638558 15.099206 0.102666 C 3.594785 25.302491 17.226111 0.096564 C 4.245613 26.438290 16.758919 -0.183978 C 3.679254 25.745417 14.557481 -0.202578 C 4.343929 26.635341 15.386429 0.169817 C 3.014579 28.861053 14.017575 -0.560076 C 4.507329 28.819691 14.148461 0.463037 C 5.156772 27.768135 14.837433 -0.343389 C 6.558129 27.692987 14.959230 0.445657 C 7.257422 26.501214 15.570033 -0.566352 C 6.646752 23.448569 0.641707 0.550105 C 7.217265 21.035789 18.109594 0.034830 C 9.096357 21.968406 17.186117 0.065304 C 8.363830 23.101921 16.855266 0.055735 C 6.483353 22.165046 17.762381 0.092865 C 5.015528 22.367874 18.049604 0.561213 C 9.852425 21.089930 2.421399 0.113293 C 10.543410 20.203480 0.421745 0.077083 C 10.453402 20.051262 3.119460 -0.187986 C 11.174852 19.138732 1.083449 -0.182888 C 11.172082 19.083604 2.445032 0.172387 C 9.834423 16.978083 3.982947 -0.556948 C 11.327173 17.016299 3.862968 0.463687 C 11.983540 18.023524 3.135821 -0.335541 C 13.391821 18.109321 3.037656 0.454057 C 0.250638 19.268589 2.385042 -0.560847 C 2.000949 20.878015 14.155733 0.586287 C 0.239560 23.119791 12.954122 0.558035 C 13.555220 21.921886 13.697630 0.040481 C 0.491583 20.850608 14.137554 0.078193 C 11.674743 20.874842 14.492038 0.070147 C 12.457121 19.793277 14.906512 0.060712 C 3.975589 18.118662 16.126301 0.107540 C 3.375996 17.080390 16.820726 -0.192811 C 3.254139 17.279676 14.137554 0.086340 C 2.637930 16.206203 14.777443 -0.179172 C 2.650392 16.118492 16.135390 0.173147 C 3.968665 13.924097 17.556962 -0.563189 C 2.477300 14.003098 17.489701 0.468438 C 1.829242 15.061045 16.808001 -0.341781 C 0.420961 15.171651 16.744376 0.451357 C 13.587069 16.374504 16.151751 -0.558316 C 0.257562 10.880004 11.136255 -0.569078 C 13.422285 12.072104 10.525452 0.457166 C 12.012620 12.180293 10.434558 -0.338903 C 11.364561 13.229319 9.758312 0.454154 C 9.877350 13.326315 9.689233 -0.559572 C 11.179006 11.065624 11.009004 0.169483 C 10.494944 10.191769 10.176421 -0.199519 C 11.107000 10.832676 12.363316 -0.185063 C 10.428477 9.711932 12.828690 0.090931 C 9.835808 9.105281 10.694513 0.109300 C 6.445965 6.685109 12.652356 0.550389 C 7.012323 5.452560 13.312242 0.026290 C 8.938497 4.454705 14.095743 0.064001 C 8.176890 3.390089 14.562935 0.062574 C 6.275642 4.347219 13.757620 0.090126 C 4.796739 4.160389 13.555836 0.563132 C 8.952344 5.574263 9.496539 0.583807 C 7.456825 5.547777 9.362017 0.078697 C 6.686909 6.584480 8.834835 0.031452 C 5.547268 4.435812 9.914648 0.065580 C 4.757967 5.461148 9.418370 0.072149 C 7.236651 7.831619 8.180403 0.552253 C 3.850962 10.118720 6.009869 0.102304 C 3.328915 10.782653 8.136774 0.096745 C 2.678087 11.918452 7.669582 -0.183689 C 3.244446 11.225579 5.468145 -0.202696 C 2.579771 12.115503 6.297092 0.169823 C 3.909121 14.341215 4.928238 -0.560033 C 2.416371 14.299853 5.059125 0.463098 C 1.766928 13.248297 5.748096 -0.343349 C 0.365571 13.173149 5.869894 0.445702 C 13.513678 11.981376 6.480697 -0.566360 C 0.276948 5.315407 9.731044 0.550190 C 13.553835 6.515951 9.020258 0.034576 C 11.674743 7.448568 8.096781 0.065307 C 12.407270 8.582083 7.765929 0.056041 C 0.440347 7.645208 8.673045 0.092984 C 1.908172 7.848036 8.960268 0.561022 C 10.918675 2.956768 11.510736 0.113751 C 10.227690 2.070318 9.511082 0.076788 C 10.317698 1.918100 12.208797 -0.187771 C 9.596248 1.005570 10.172785 -0.183320 C 9.599018 0.950442 11.534368 0.172356 C 10.936677 -1.155079 13.072284 -0.556951 C 9.443927 -1.116863 12.952305 0.463617 C 8.787560 -0.109638 12.225158 -0.335532 C 7.379279 -0.023841 12.126993 0.454002 C 6.673062 1.135427 11.474378 -0.560805 C 4.922751 6.358177 5.066396 0.586385 C 6.684140 8.599953 3.864786 0.557835 C 7.215880 7.402048 4.608294 0.040733 C 6.432117 6.330770 5.048217 0.078269 C 9.096357 6.355004 5.402702 0.070141 C 8.313979 5.273439 5.817175 0.060157 C 2.948111 3.598824 7.036964 0.108310 C 3.547704 2.560552 7.731390 -0.192385 C 3.669561 2.759838 5.048217 0.086231 C 4.285770 1.686365 5.688107 -0.180274 C 4.273308 1.598654 7.046054 0.172941 C 2.955035 -0.595741 8.467626 -0.563163 C 4.446400 -0.516740 8.400365 0.468285 C 5.094458 0.541207 7.718665 -0.341913 C 6.502739 0.651813 7.655039 0.450752 C 7.184031 1.854666 7.062414 -0.558191 C 7.181262 0.026510 16.131754 -0.569055 C 6.498585 -1.165590 16.742558 0.456410 C 5.088920 -1.273779 16.833451 -0.339140 C 4.440861 -2.322805 17.509698 0.454063 C 2.953650 -2.419801 17.578777 -0.559637 C 4.255306 -0.159110 16.259005 0.169156 C 3.571244 0.714745 17.091588 -0.199213 C 4.183300 0.073838 14.904694 -0.186253 C 3.504777 1.194582 14.439320 0.090888 C 2.912108 1.801233 16.573496 0.109974 C 13.369665 4.221405 14.615653 0.550658 C 0.088623 5.453954 13.955767 0.025907 C 2.014797 6.451809 13.172266 0.064057 C 1.253190 7.516425 12.705075 0.063170 C 13.199342 6.559295 13.510390 0.090072 C 11.720439 6.746125 13.712173 0.563121 C 2.028644 5.332251 17.771471 0.583859 C 0.533125 5.358737 17.905993 0.078645 C 13.610609 7.935358 0.254501 0.031185 C 12.470968 6.470702 17.353361 0.065952 C 11.681667 5.445366 17.849639 0.072106 C 0.312951 6.688219 0.908934 0.552385 C 10.774662 4.401118 3.079467 0.102639 C 10.252615 3.737185 0.952562 0.096600 C 9.601787 2.601386 1.419754 -0.184016 C 10.168146 3.294259 3.621192 -0.202603 C 9.503471 2.404335 2.792244 0.169800 C 10.832821 0.178623 4.161098 -0.560075 C 9.340071 0.219985 4.030212 0.463007 C 8.690628 1.271541 3.341240 -0.343377 C 7.289271 1.346689 3.219443 0.445643 C 6.589978 2.538462 2.608640 -0.566343 C 7.200648 5.591107 17.536966 0.549975 C 6.630135 8.003887 0.069079 0.034854 C 4.751043 7.071270 0.992556 0.065313 C 5.483570 5.937755 1.323407 0.055719 C 7.364047 6.874630 0.416292 0.092784 C 8.831872 6.671802 0.129069 0.561253 C 3.994975 7.949746 15.757274 0.112843 C 3.303990 8.836196 17.756928 0.076253 C 3.393998 8.988414 15.059213 -0.187871 C 2.672548 9.900944 17.095224 -0.183219 C 2.675318 9.956072 15.733641 0.173335 C 4.012977 12.061593 14.195726 -0.557725 C 2.520227 12.023377 14.315705 0.462777 C 1.863860 11.016152 15.042852 -0.336820 C 0.455579 10.930355 15.141017 0.453002 C 13.596762 9.771087 15.793631 -0.561468 C 11.846451 8.161661 4.022940 0.586474 C 13.607840 5.919885 5.224551 0.557987 C 0.292180 7.117790 4.481043 0.040576 C 13.355817 8.189068 4.041119 0.078225 C 2.172657 8.164834 3.686635 0.070183 C 1.390279 9.246399 3.272161 0.060400 C 9.871811 10.921014 2.052372 0.107980 C 10.471404 11.959286 1.357947 -0.192257 C 10.593261 11.760000 4.041119 0.086151 C 11.209470 12.833473 3.401230 -0.180159 C 11.197008 12.921184 2.043283 0.173264 C 9.878735 15.115579 0.621711 -0.563186 C 11.370100 15.036578 0.688972 0.468301 C 12.018158 13.978631 1.370672 -0.342230 C 13.426439 13.868025 1.434297 0.450657 C 0.260331 12.665172 2.026922 -0.558226 N 4.012977 20.210415 6.182567 -0.197840 N 5.507111 23.571449 4.695551 -0.196921 N 6.980474 25.721674 3.790253 -0.234272 N 6.983244 24.600965 8.313107 -0.238316 N 8.488456 22.515925 9.292938 -0.194768 N 9.978436 19.173139 10.867211 -0.194405 N 1.591066 22.607744 9.460181 -0.191828 N 0.146782 20.350674 10.147335 -0.237950 N 3.003501 26.000442 8.007705 -0.196061 N 5.314632 21.629292 13.357689 -0.190229 N 6.848924 23.790221 12.541467 -0.239755 N 10.806511 25.318745 12.454209 -0.195538 N 10.936677 26.962423 2.906770 -0.197697 N 12.430811 23.601389 4.393785 -0.197053 N 0.056774 21.451164 5.299083 -0.233942 N 0.059544 22.571873 0.776229 -0.237647 N 1.564756 21.043589 17.975072 -0.194415 N 3.054736 24.386375 16.400799 -0.193821 N 8.514766 20.951770 17.807828 -0.191408 N 7.070482 23.208840 17.120674 -0.238761 N 9.927201 21.172396 1.081631 -0.196234 N 12.238332 21.930222 13.910321 -0.191126 N 13.772624 19.769293 14.726543 -0.238700 N 3.882811 18.240769 14.813801 -0.195179 N 9.834423 8.829261 11.996106 -0.197827 N 8.340289 5.468227 13.483122 -0.196774 N 6.866926 3.318002 14.388420 -0.234328 N 6.864156 4.438711 9.865566 -0.238197 N 5.358944 6.523751 8.885735 -0.194304 N 3.868964 9.866537 7.311462 -0.193933 N 12.256334 6.431932 8.718492 -0.191399 N 13.700618 8.689002 8.031338 -0.238323 N 10.843899 3.039234 10.170968 -0.196120 N 8.532768 7.410384 4.820984 -0.191008 N 6.998476 5.249455 5.637206 -0.239651 N 3.040889 3.720931 5.724464 -0.195475 N 2.910723 2.077253 15.271903 -0.197605 N 1.416589 5.438287 13.784888 -0.196988 N 13.790626 7.588512 12.879590 -0.233440 N 13.787856 6.467803 17.402444 -0.237236 N 12.282644 7.996087 0.203601 -0.194457 N 10.792664 4.653301 1.777874 -0.193803 N 5.332634 8.087906 0.370845 -0.191464 N 6.776918 5.830836 1.057999 -0.238813 N 3.920199 7.867280 17.097042 -0.196632 N 1.609068 7.109454 4.268352 -0.191007 N 0.074776 9.270383 3.452130 -0.239306 N 9.964589 10.798907 3.364872 -0.195669 O 1.865245 14.854478 9.023893 -0.491057 O 13.455519 16.103202 8.133138 -0.479645 O 6.534588 21.489694 5.878983 -0.554593 O 8.621391 22.247863 5.659021 -0.502358 O 9.766571 24.486013 3.657549 -0.533777 O 9.442542 25.479900 5.622664 -0.554829 O 4.406243 22.987119 7.656675 -0.548037 O 4.220688 24.039687 9.594340 -0.550215 O 5.389408 21.070753 10.112432 -0.523079 O 7.485904 20.382748 10.416380 -0.554507 O 0.445886 14.954500 12.719617 -0.491648 O 12.041699 13.769759 13.679451 -0.482916 O 0.569128 24.640896 8.205853 -0.545457 O 12.378191 23.752834 8.149499 -0.485458 O 11.174852 21.634994 10.109160 -0.536308 O 11.611045 20.542083 8.216760 -0.550853 O 5.009989 31.119998 4.619201 -0.486986 O 7.278193 29.942184 5.575399 -0.489055 O 9.474391 22.061013 12.212433 -0.549371 O 9.532550 23.366903 13.981217 -0.548383 O 8.359675 20.391347 14.609836 -0.511520 O 6.299182 19.547529 14.575660 -0.542312 O 8.795868 30.514045 9.185683 -0.479466 O 6.534588 29.264419 10.038263 -0.494323 O 8.788945 32.318360 0.065443 -0.491667 O 6.531819 31.069636 0.956198 -0.479800 O 13.458288 25.683144 3.210354 -0.555117 O 1.697691 24.924975 3.430316 -0.502743 O 2.842871 22.686825 5.431787 -0.533955 O 2.518842 21.692938 3.466673 -0.554454 O 11.329943 24.185719 1.432661 -0.548128 O 11.144388 19.519827 17.673669 -0.550011 O 12.313108 22.488761 17.155577 -0.523457 O 0.562204 23.176766 16.851630 -0.555115 O 7.369586 28.605014 14.548392 -0.489658 O 5.117999 29.789755 13.588558 -0.481165 O 7.492828 22.531942 0.883484 -0.545387 O 5.454491 23.420004 0.939837 -0.486179 O 4.251152 21.924520 17.158849 -0.535609 O 4.687345 26.630755 0.872576 -0.550984 O 11.933689 16.052840 4.470136 -0.486901 O 0.354493 17.230654 3.513937 -0.488949 O 2.550691 21.498501 15.055577 -0.549746 O 2.608850 20.192611 13.286792 -0.547151 O 1.435975 23.168167 12.658174 -0.512000 O 13.222882 24.011985 12.692349 -0.543716 O 1.872168 13.045469 18.082326 -0.479615 O 13.458288 14.295095 17.229746 -0.493857 O 11.982155 14.185198 9.154780 -0.491720 O 0.391881 12.936474 10.045535 -0.479147 O 7.312812 7.549982 12.299690 -0.554175 O 5.226009 6.791813 12.519652 -0.501954 O 4.080829 4.553663 14.521124 -0.533585 O 4.404858 3.559776 12.556009 -0.554897 O 9.441157 6.052557 10.521998 -0.547802 O 9.626712 4.999989 8.584333 -0.550300 O 8.457992 7.968923 8.066241 -0.523386 O 6.361496 8.656928 7.762293 -0.554858 O 13.401514 14.085176 5.459056 -0.489590 O 1.805701 15.269917 4.499222 -0.481105 O 13.278272 4.398780 9.972820 -0.545642 O 1.469209 5.286842 10.029174 -0.486054 O 2.672548 7.404682 8.069513 -0.536309 O 2.236355 8.497593 9.961913 -0.550325 O 8.837411 -2.080322 13.559472 -0.487039 O 6.569207 -0.902508 12.603274 -0.489049 O 4.373009 6.978663 5.966240 -0.549543 O 4.314850 5.672773 4.197456 -0.548406 O 5.487725 8.648329 3.568837 -0.511844 O 7.548218 9.492147 3.603013 -0.543268 O 5.051532 -1.474369 8.992990 -0.479508 O 7.312812 -0.224743 8.140410 -0.494311 O 5.058455 -3.278684 18.113230 -0.491699 O 7.315581 -2.029960 17.222475 -0.479808 O 0.389112 3.356532 14.968319 -0.555163 O 12.149709 4.114701 14.748357 -0.502780 O 11.004529 6.352851 12.746886 -0.533839 O 11.328558 7.346738 14.712000 -0.554135 O 2.517457 4.853957 16.746012 -0.547912 O 2.703012 9.519849 0.505004 -0.550032 O 1.534292 6.550915 1.023096 -0.523483 O 13.285196 5.862910 1.327043 -0.555166 O 6.477814 0.434662 3.630281 -0.489666 O 8.729401 -0.750079 4.590115 -0.481226 O 6.354572 6.507734 17.295189 -0.545168 O 8.392909 5.619672 17.238836 -0.486223 O 9.596248 7.115156 1.019824 -0.535893 O 9.160055 2.408921 17.306097 -0.550961 O 1.913711 12.986836 13.708537 -0.488865 O 13.492907 11.809022 14.664736 -0.491092 O 11.296709 7.541175 3.123096 -0.549834 O 11.238550 8.847065 4.891881 -0.548129 O 12.411425 5.871509 5.520499 -0.512140 O 0.624518 5.027691 5.486324 -0.543728 O 11.975232 15.994207 0.096347 -0.479127 O 0.389112 14.744581 0.948927 -0.494282 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Cu 4.664497 22.004673 5.617574 0.771588 64.976830 0.10461235E+04 0.28685590E+05 14.035970 11.200467 1.066313 2.249676 0.994977 42.453088 106.370525 0.496712 0.449698 -1.114764 -0.020987 0.036047 0.091784 0.100818 -0.057952 0.008944 -0.001195 0.117105 -0.112758 -0.063794 -0.037928 0.101722 17.497777 24.165812 7.017477 -1.278892 16.819453 -3.450177 11.508066 0.685244 2 Cu 9.345887 20.953259 10.227140 0.768959 65.389972 0.10449665E+04 0.28634662E+05 14.089361 11.181323 1.110530 2.263735 0.995015 42.393859 106.050057 0.498197 0.448658 -1.115849 0.019006 0.034110 0.084323 0.092925 0.063666 -0.004078 0.005701 0.108594 -0.105766 -0.067518 -0.033798 0.101316 17.835872 25.544502 -7.173102 1.917295 16.653467 -3.413591 11.309646 0.750612 3 Cu 0.048604 13.384545 13.701993 0.843563 61.588328 0.98859132E+03 0.26646857E+05 13.442963 10.824711 1.173848 2.305486 0.995311 40.557719 99.765503 0.511246 0.444475 -1.121402 -0.000758 -0.005582 -0.010957 0.012320 0.036706 -0.060209 -0.064264 0.098647 -0.183009 -0.112134 -0.013901 0.126036 16.429264 13.307806 -5.522107 3.578287 23.233490 -6.346151 12.746495 -0.710234 4 Cu 2.368598 24.381625 8.956632 0.715476 64.710716 0.10459299E+04 0.28761650E+05 14.140348 11.289906 0.914882 2.190001 0.994996 43.526251 110.246079 0.487400 0.456993 -1.107096 0.018654 -0.005081 -0.009977 0.021757 -0.025985 0.056066 0.023211 0.118047 0.063808 -0.087947 -0.004806 0.092753 17.475820 24.404867 7.089960 -2.466399 17.478529 -4.744682 10.544063 0.707585 5 Cu 11.416074 23.695397 13.407862 0.715114 64.138188 0.10385422E+04 0.28494567E+05 14.048265 11.239445 0.957782 2.205120 0.995116 43.353100 109.516621 0.489408 0.456139 -1.108134 -0.016563 -0.003262 -0.001253 0.016928 0.028182 -0.048675 0.026931 0.120974 0.061482 -0.090630 0.004059 0.086571 17.425892 24.762830 -6.737868 2.750710 17.110182 -4.681000 10.404663 0.682130 6 Cu 11.588197 25.168165 3.471763 0.771352 65.014909 0.10467683E+04 0.28708056E+05 14.041748 11.204151 1.066012 2.249461 0.994976 42.462942 106.408475 0.496609 0.449716 -1.114739 -0.020973 -0.036213 -0.092039 0.101106 0.057917 -0.009002 -0.001323 0.117089 -0.113591 -0.063611 -0.038230 0.101842 17.506423 24.180432 -7.021997 1.279412 16.826567 -3.451624 11.512271 0.685617 7 Cu 2.422187 22.606255 17.040870 0.768545 65.423562 0.10456657E+04 0.28659062E+05 14.094636 11.185573 1.109648 2.263329 0.995017 42.404306 106.091295 0.498061 0.448699 -1.115806 0.018915 -0.034253 -0.084600 0.093211 -0.063654 0.004065 0.005463 0.108489 -0.106648 -0.067258 -0.034163 0.101421 17.842090 25.557472 7.174274 -1.917254 16.655632 -3.412858 11.313164 0.747060 8 Cu 6.972304 -2.478031 13.566017 0.854722 60.809312 0.97454668E+03 0.26161292E+05 13.307579 10.729173 1.193754 2.314625 0.995348 40.353597 98.897886 0.515096 0.442957 -1.122929 -0.000803 0.005534 0.010947 0.012293 -0.037589 0.059419 -0.060063 0.096559 -0.172151 -0.105847 -0.017426 0.123273 16.245785 13.171422 5.440703 -3.527031 22.955966 -6.257279 12.609967 0.730483 9 Cu 9.292298 22.791213 0.132704 0.714615 64.721034 0.10462661E+04 0.28773394E+05 14.142010 11.292052 0.914779 2.189877 0.994999 43.532862 110.269940 0.487329 0.457020 -1.107073 0.018583 0.004669 0.009570 0.021417 0.026013 -0.056054 0.023374 0.117944 0.063809 -0.088025 -0.004678 0.092703 17.476384 24.404457 -7.089139 2.466940 17.479142 -4.744728 10.545552 -0.722946 10 Cu 4.492374 19.864117 13.860147 0.710942 64.411273 0.10438367E+04 0.28679130E+05 14.091460 11.271636 0.951489 2.202232 0.995123 43.436198 109.837646 0.488427 0.456428 -1.107847 -0.016575 0.003039 0.001216 0.016895 -0.028186 0.048687 0.026957 0.121261 0.060962 -0.090696 0.004020 0.086676 17.482220 24.843620 6.765253 -2.764870 17.166177 -4.698578 10.436863 -0.610227 11 Cu 9.182903 7.035003 12.561099 0.771654 64.959946 0.10458683E+04 0.28676797E+05 14.033702 11.199252 1.065779 2.249565 0.994976 42.448676 106.355598 0.496730 0.449710 -1.114759 0.021002 -0.035952 -0.091650 0.100664 -0.057989 0.008910 -0.001228 0.117122 -0.112848 -0.063803 -0.037963 0.101766 17.494082 24.158876 7.015613 -1.279103 16.817120 -3.449681 11.506251 0.681352 12 Cu 4.501513 8.086417 7.951533 0.768447 65.395582 0.10451983E+04 0.28643041E+05 14.090981 11.183387 1.109088 2.263254 0.995014 42.396738 106.066325 0.498088 0.448724 -1.115791 -0.018961 -0.034001 -0.084170 0.092737 0.063685 -0.003982 0.005688 0.108385 -0.105427 -0.067494 -0.033709 0.101204 17.835945 25.546754 -7.170221 1.916320 16.650283 -3.411965 11.310797 0.747534 13 Cu 13.798796 15.655131 4.476680 0.855153 60.785257 0.97409516E+03 0.26145798E+05 13.303495 10.726155 1.194600 2.314981 0.995350 40.347085 98.871303 0.515214 0.442913 -1.122971 0.000798 0.005477 0.010846 0.012177 0.037581 -0.059448 -0.060073 0.096604 -0.171945 -0.105832 -0.017453 0.123285 16.239864 13.166586 -5.437886 3.525231 22.946818 -6.254830 12.606187 -0.747758 14 Cu 11.478802 4.658051 9.222041 0.714689 64.759826 0.10468747E+04 0.28794791E+05 14.148534 11.295994 0.913118 2.189315 0.994996 43.539427 110.301456 0.487193 0.457073 -1.107022 -0.018677 0.005008 0.010044 0.021790 -0.025965 0.056061 0.023392 0.117860 0.064084 -0.088012 -0.004673 0.092685 17.486367 24.420784 7.094977 -2.468277 17.488429 -4.747386 10.549887 -0.723565 15 Cu 2.431326 5.344279 4.770811 0.714443 64.180637 0.10393376E+04 0.28522744E+05 14.056290 11.245296 0.956734 2.204651 0.995116 43.361404 109.561012 0.489165 0.456264 -1.108023 0.016597 0.003275 0.001234 0.016962 0.028067 -0.048909 0.026429 0.121198 0.059843 -0.090211 0.003328 0.086883 17.436277 24.777920 -6.742778 2.753108 17.120161 -4.684352 10.410750 0.680507 16 Cu 2.259203 3.871511 14.706910 0.771237 65.015003 0.10467894E+04 0.28709088E+05 14.042611 11.204947 1.065097 2.249200 0.994973 42.461026 106.408234 0.496540 0.449771 -1.114693 0.020935 0.036219 0.091966 0.101034 0.057937 -0.009017 -0.001370 0.117045 -0.114054 -0.063529 -0.038392 0.101921 17.507605 24.181986 -7.022713 1.279530 16.828345 -3.451726 11.512485 0.684894 17 Cu 11.425213 6.433421 1.137803 0.768418 65.427673 0.10457080E+04 0.28660731E+05 14.095773 11.186220 1.108911 2.263126 0.995012 42.403823 106.093695 0.498014 0.448733 -1.115776 -0.018904 0.034191 0.084448 0.093047 -0.063643 0.004059 0.005571 0.108427 -0.106081 -0.067352 -0.033945 0.101297 17.844013 25.560575 7.175175 -1.917296 16.657194 -3.413521 11.314270 -0.765466 18 Cu 6.875096 31.517707 4.612656 0.854653 60.812065 0.97459902E+03 0.26163140E+05 13.308202 10.729646 1.193468 2.314532 0.995347 40.353917 98.900652 0.515070 0.442972 -1.122915 0.000805 -0.005531 -0.010944 0.012288 -0.037584 0.059415 -0.060060 0.096550 -0.172138 -0.105841 -0.017422 0.123262 16.246514 13.171895 5.440917 -3.527213 22.956946 -6.257673 12.610701 0.730507 19 Cu 4.555102 6.248463 18.045969 0.714608 64.763782 0.10469115E+04 0.28795884E+05 14.148615 11.295761 0.913967 2.189520 0.994999 43.542462 110.307159 0.487229 0.457038 -1.107050 -0.018701 -0.004828 -0.009948 0.021726 0.025946 -0.056213 0.023237 0.118228 0.063368 -0.087988 -0.004951 0.092939 17.487393 24.417629 -7.097404 2.470353 17.493534 -4.750032 10.551015 0.706114 20 Cu 9.355026 9.175559 4.318526 0.715118 64.099321 0.10378918E+04 0.28472106E+05 14.042820 11.236086 0.958558 2.205454 0.995116 43.341883 109.477443 0.489474 0.456152 -1.108132 0.016525 -0.003010 -0.000864 0.016819 -0.028179 0.048738 0.026763 0.121047 0.060908 -0.090502 0.003839 0.086664 17.417462 24.747217 6.734161 -2.749663 17.103876 -4.679396 10.401294 -0.698897 21 Cu 0.000000 14.519838 9.089336 0.851876 60.560564 0.96836077E+03 0.25939267E+05 13.239349 10.670911 1.355279 2.365309 0.996501 40.280938 98.432191 0.518547 0.440958 -1.124832 -0.000106 0.000780 0.001365 0.001576 -0.042216 0.052100 -0.058473 0.094972 -0.171826 -0.101718 -0.018933 0.120651 16.153630 13.467680 5.566207 -3.963534 22.038986 -6.253031 12.954223 -0.738028 22 Cu 6.923700 0.000000 0.000000 0.851108 60.639477 0.96969512E+03 0.25984625E+05 13.251226 10.678583 1.355204 2.364911 0.996505 40.305694 98.519230 0.518324 0.440985 -1.124786 -0.000000 -0.000000 -0.000000 0.000001 0.042240 -0.052124 -0.058692 0.094984 -0.173178 -0.102168 -0.018715 0.120883 16.170942 13.481002 -5.574196 3.968775 22.066824 -6.261527 12.964999 0.723477 23 Cu 6.923700 -1.806662 9.089336 0.861770 60.466240 0.96183119E+03 0.25743525E+05 13.266146 10.665828 1.167763 2.308259 0.995524 40.245221 98.588902 0.515959 0.443529 -1.122208 -0.000002 -0.000004 -0.000013 0.000014 0.046711 -0.048354 -0.059272 0.090508 -0.192231 -0.104589 -0.018108 0.122696 16.170592 12.938290 -4.969974 3.636874 22.901312 -6.554684 12.672174 -0.749407 24 Cu 0.000000 16.326500 0.000000 0.862380 60.399696 0.96069530E+03 0.25704944E+05 13.255978 10.659145 1.168400 2.308768 0.995520 40.224478 98.515104 0.516161 0.443497 -1.122254 0.000087 -0.000814 -0.001445 0.001660 -0.046687 0.048317 -0.059145 0.090514 -0.191010 -0.104231 -0.018262 0.122493 16.155992 12.928275 4.964816 -3.633286 22.876487 -6.547299 12.663215 0.732684 25 H 12.637137 18.111958 7.215115 0.192064 0.850134 0.62404194E+01 0.57983233E+02 1.542098 1.508325 -0.911985 2.489464 0.999251 3.121728 8.700705 0.482181 1.367122 -0.692407 -0.018723 -0.001741 0.006112 0.019772 0.001139 -0.000440 -0.005238 0.012615 -0.012143 -0.009420 0.000908 0.008512 1.535497 1.842073 -0.029061 -0.157495 1.357561 -0.002793 1.406857 0.000048 26 H 13.744929 18.163645 6.084402 0.168789 0.957397 0.71876242E+01 0.70445019E+02 1.757735 1.680669 -1.555923 2.154502 0.992908 3.912554 11.879424 0.424063 1.473704 -0.667386 -0.000759 0.005044 -0.012952 0.013920 -0.004580 -0.002247 -0.005853 0.011098 0.025650 -0.013271 0.002918 0.010353 1.803810 1.408274 -0.020062 -0.072643 1.473826 0.010887 2.529329 0.000144 27 H 0.101086 18.973447 7.431442 0.183779 0.911288 0.68668431E+01 0.66431394E+02 1.699251 1.644472 -1.441836 2.226847 0.992429 3.683266 11.053113 0.428709 1.476819 -0.668097 0.002083 0.013388 0.008971 0.016249 0.003672 0.006948 0.004123 -0.004692 -0.012126 -0.009467 -0.000679 0.010146 1.732345 1.455118 0.178132 0.096733 2.155782 0.334765 1.586135 -0.000356 28 H 4.280231 16.088827 9.327477 0.190038 0.884693 0.62395343E+01 0.56320823E+02 1.414026 1.374502 -0.744052 2.556206 0.999985 2.799671 6.997860 0.597612 1.135455 -0.746581 0.001212 0.004693 0.013143 0.014008 0.001519 -0.001690 0.004327 0.003239 0.012093 -0.006321 0.000205 0.006116 1.414087 1.265799 0.091883 0.214078 1.303692 0.245197 1.672772 0.000246 29 H 4.360546 16.206545 7.749568 0.168225 1.049934 0.80267423E+01 0.77820475E+02 1.627593 1.592839 -1.055019 2.387053 0.999039 3.209808 8.548946 0.532986 1.185321 -0.732351 0.003773 0.005545 -0.012427 0.014121 0.003206 -0.002608 -0.003058 0.012108 0.008277 -0.008739 0.000977 0.007763 1.612803 1.483588 0.139410 -0.218099 1.634462 -0.282684 1.720358 -0.000690 30 H 4.237304 14.784156 8.433086 0.184499 0.959566 0.68478656E+01 0.63657073E+02 1.526309 1.465061 -0.936160 2.464128 0.999397 2.972692 7.693599 0.560567 1.175404 -0.735612 -0.001204 -0.013356 0.000461 0.013418 0.000046 -0.000235 -0.000152 -0.000567 -0.015353 -0.005128 0.002278 0.002850 1.537537 1.328492 -0.205608 -0.000444 2.033670 0.094124 1.250449 0.000204 31 H 3.366303 18.695301 8.929364 0.124637 1.088513 0.83145053E+01 0.82676493E+02 1.770402 1.706153 -1.056243 2.385350 0.996718 3.540959 10.079990 0.469169 1.312897 -0.702189 0.002915 -0.005570 0.033976 0.034553 0.008939 0.002312 -0.003967 -0.007393 0.040177 -0.016935 0.002629 0.014305 1.779532 1.443285 0.074042 -0.038362 1.623100 -0.059238 2.272211 0.000292 32 H 2.333287 17.612550 5.210008 0.129013 1.087462 0.78829070E+01 0.78140051E+02 1.819480 1.694096 -1.443309 2.195467 0.993391 3.849162 11.310816 0.452583 1.365277 -0.688299 -0.014452 -0.019399 -0.024587 0.034492 0.005878 -0.002712 -0.000423 -0.007925 0.037968 -0.013602 0.000543 0.013059 1.888045 1.644984 0.370175 0.312507 2.096446 0.445656 1.922707 0.000521 33 H 3.466004 19.476758 4.422871 0.101936 1.283602 0.96029874E+01 0.97822837E+02 1.895809 1.771841 -1.045744 2.381052 0.997293 3.510080 9.728911 0.490454 1.225954 -0.722849 -0.001161 0.001979 -0.051186 0.051237 0.008201 -0.000666 0.008560 -0.001361 0.059475 -0.019207 -0.003026 0.022234 1.932390 1.521303 0.063785 0.000436 1.673660 -0.245445 2.602207 0.000684 34 H 4.476864 20.505392 8.069513 0.097079 1.117085 0.77080917E+01 0.76089349E+02 1.863948 1.680497 -1.296733 2.250318 0.994027 3.947428 11.629928 0.451616 1.373916 -0.686227 0.024639 0.025183 0.028089 0.045058 0.006716 0.000330 0.000918 0.002914 0.003040 -0.007409 0.000917 0.006492 1.990797 1.893634 0.590972 0.444738 2.099619 0.507325 1.979139 0.000643 35 H 3.975589 24.582954 3.966586 0.119435 0.979024 0.66744852E+01 0.63797688E+02 1.738204 1.590467 -1.245836 2.294759 0.994668 3.739898 10.977227 0.450875 1.421225 -0.677875 -0.044530 -0.001617 -0.011776 0.046089 -0.001167 0.003139 -0.006187 0.002606 -0.013977 -0.008961 0.001787 0.007174 1.837142 2.666808 0.096067 0.115766 1.413582 0.000824 1.431035 0.000836 36 H 5.237087 26.347009 3.157636 0.109259 1.027522 0.72687460E+01 0.70235058E+02 1.733060 1.614581 -0.978884 2.418609 0.997693 3.561212 10.155742 0.471325 1.344904 -0.694538 -0.020979 0.032841 -0.027686 0.047804 -0.003086 0.005045 -0.009282 -0.000944 -0.053394 -0.021192 0.005897 0.015295 1.783545 1.552965 -0.243031 0.196727 1.948127 -0.410818 1.849542 0.000564 37 H 8.728016 25.341864 7.869548 0.104726 1.020434 0.72552581E+01 0.70058622E+02 1.720692 1.609522 -0.974809 2.415005 0.997878 3.593030 10.236634 0.473723 1.338975 -0.695440 0.020560 0.034312 -0.026363 0.047907 0.003432 -0.003158 -0.008632 -0.000666 -0.061650 -0.022931 0.007137 0.015794 1.766796 1.544807 0.264774 -0.158257 2.004741 -0.351935 1.750839 0.000578 38 H 10.026902 23.631178 8.722127 0.122112 0.958993 0.65347122E+01 0.62111033E+02 1.714527 1.574444 -1.228967 2.307658 0.994997 3.679440 10.757512 0.453006 1.422523 -0.677950 0.045476 0.000363 -0.008722 0.046306 0.002976 -0.001087 -0.006435 0.002485 -0.018142 -0.009684 0.001668 0.008016 1.807622 2.623161 -0.030868 -0.004307 1.401937 0.002857 1.397767 0.000794 39 H 9.574092 19.529608 12.748703 0.095977 1.086207 0.75196354E+01 0.73907986E+02 1.843029 1.670152 -1.308784 2.245500 0.993842 3.958879 11.709105 0.447987 1.391062 -0.682836 -0.022027 0.026767 0.027127 0.044017 -0.006175 -0.000079 0.000880 -0.004831 0.013272 -0.008856 0.003657 0.005200 1.959796 1.836227 -0.558017 -0.362148 2.138814 0.508022 1.904347 0.000740 40 H 10.450633 18.390690 9.114787 0.102398 1.266219 0.94762611E+01 0.96192210E+02 1.878112 1.759901 -1.032023 2.388450 0.997574 3.485198 9.636504 0.492303 1.225661 -0.723039 -0.000068 0.000561 -0.051470 0.051474 -0.007517 0.001806 0.008847 -0.000667 0.056842 -0.018532 -0.002973 0.021506 1.909690 1.512264 -0.069728 0.024193 1.651154 -0.217367 2.565654 0.000718 41 H 11.537654 16.499275 9.907377 0.131434 1.074203 0.77549207E+01 0.76494981E+02 1.797486 1.674796 -1.437360 2.197707 0.993739 3.824276 11.180297 0.457797 1.356369 -0.689990 0.011893 -0.020706 -0.025885 0.035216 -0.004982 0.003557 -0.000529 -0.007778 0.036588 -0.012775 -0.000097 0.012871 1.866384 1.588920 -0.343392 -0.276143 2.124118 0.456088 1.886115 0.000518 42 H 10.568336 17.661491 13.637640 0.126522 1.052450 0.79024996E+01 0.77361791E+02 1.714216 1.650680 -0.886979 2.463614 0.998870 3.424347 9.580564 0.483895 1.292982 -0.706935 -0.004635 -0.006233 0.034409 0.035275 -0.009689 -0.003091 -0.002232 -0.008067 0.041520 -0.017873 0.003573 0.014300 1.723736 1.390806 -0.054542 0.023649 1.586132 -0.078767 2.194269 0.000421 43 H 9.647484 13.777726 13.348600 0.185275 0.943967 0.67134692E+01 0.61938686E+02 1.494270 1.438719 -0.906303 2.476963 0.999584 2.927726 7.485125 0.574189 1.156209 -0.740561 0.001078 -0.014828 0.001464 0.014939 -0.000085 0.000235 -0.001281 -0.001530 -0.013640 -0.004765 0.001507 0.003257 1.500101 1.318277 0.217384 -0.035657 1.952585 -0.028140 1.229440 0.000211 44 H 9.532550 15.081668 12.456027 0.171467 1.044578 0.80080121E+01 0.77645934E+02 1.627220 1.595496 -1.055929 2.389859 0.998829 3.200679 8.543833 0.529924 1.192060 -0.730821 -0.003481 0.002408 -0.012966 0.013640 -0.002559 0.002366 -0.002687 0.011815 0.009957 -0.008510 0.001389 0.007121 1.609328 1.490450 -0.104494 0.246808 1.525804 -0.220642 1.811731 -0.000514 45 H 9.668255 15.209570 14.030300 0.187324 0.898742 0.63657677E+01 0.57818334E+02 1.434396 1.392395 -0.778571 2.537097 0.999943 2.841225 7.151914 0.590454 1.142103 -0.744595 -0.000813 0.005286 0.011927 0.013071 -0.001115 0.001792 0.005307 0.001413 0.008937 -0.006186 -0.000235 0.006420 1.437372 1.257613 -0.105450 -0.180887 1.418970 0.306516 1.635533 0.000203 46 H 1.293347 16.954321 11.790687 0.180582 0.845533 0.61700638E+01 0.57147683E+02 1.530746 1.494348 -0.854168 2.506612 0.999398 3.165986 8.800209 0.487250 1.357203 -0.693906 0.014097 -0.006851 0.003286 0.016015 -0.002265 -0.000432 -0.003856 0.007632 -0.015338 -0.007674 0.000645 0.007029 1.524762 1.862063 -0.012182 0.122030 1.320632 -0.020920 1.391592 -0.000049 47 H 0.051235 17.868537 12.152443 0.181328 0.872938 0.64997502E+01 0.61832939E+02 1.635543 1.588486 -1.216766 2.331623 0.995142 3.545964 10.447245 0.442264 1.455798 -0.672549 -0.002740 0.011881 0.009383 0.015385 -0.000543 -0.006139 0.004717 -0.003828 -0.010598 -0.009179 0.001418 0.007761 1.663060 1.373890 -0.129717 -0.084201 2.050697 0.330345 1.564594 -0.000423 48 H 0.103855 17.120736 10.756321 0.172862 0.953834 0.72085746E+01 0.70708754E+02 1.753596 1.683917 -1.577515 2.147792 0.991921 3.899256 11.847758 0.423310 1.475107 -0.667162 -0.002768 0.002408 -0.014868 0.015314 0.003901 0.002908 -0.005836 0.012695 0.029304 -0.014063 0.002422 0.011642 1.792311 1.443048 0.012119 0.142682 1.472896 -0.058928 2.460990 0.000137 49 H 3.085201 21.636273 10.298218 0.113812 0.970106 0.65906801E+01 0.62847630E+02 1.732068 1.583764 -1.262216 2.286479 0.994018 3.767147 11.072684 0.450055 1.427190 -0.676631 0.043535 0.000435 0.011534 0.045039 0.000266 0.006010 -0.006467 0.001312 -0.014380 -0.010839 0.002669 0.008170 1.842171 2.623372 0.127385 0.204746 1.388749 0.019913 1.514392 0.000838 50 H 1.876323 19.742477 10.839943 0.102909 1.049716 0.75589973E+01 0.73526859E+02 1.737121 1.631593 -0.938726 2.433262 0.998033 3.550276 10.054600 0.476797 1.320660 -0.699898 0.019233 -0.033924 0.022674 0.045109 -0.002841 0.005384 -0.010142 -0.001274 -0.050277 -0.020887 0.005570 0.015317 1.776191 1.573349 -0.240064 0.182703 1.994840 -0.346241 1.760383 0.000388 51 H 2.459298 25.420680 6.191656 0.109467 1.076555 0.75676021E+01 0.74236148E+02 1.817569 1.668180 -1.254922 2.289886 0.994327 3.736112 10.913450 0.452783 1.378983 -0.686738 -0.026568 -0.033163 -0.026767 0.050221 0.010250 0.005416 0.002557 -0.001833 0.007183 -0.011890 -0.000383 0.012273 1.908808 1.825576 0.555887 0.283295 2.115635 0.400400 1.785213 0.000748 52 H 3.634942 26.942549 9.607429 0.092144 1.235665 0.90488253E+01 0.90875869E+02 1.851212 1.721024 -0.966982 2.412487 0.997793 3.494211 9.636275 0.496863 1.227476 -0.722165 0.002841 0.003312 0.047080 0.047282 0.008529 -0.000038 0.003783 -0.014015 0.050284 -0.019495 0.001885 0.017610 1.896279 1.498591 0.078956 0.067306 1.562342 -0.058939 2.627905 0.000706 53 H 3.448003 27.165587 5.035492 0.134492 1.041358 0.78327729E+01 0.76943990E+02 1.737392 1.670435 -1.085372 2.380526 0.996374 3.500225 9.992894 0.466737 1.335902 -0.697227 -0.005323 0.002721 -0.037963 0.038431 0.008405 0.001323 -0.003200 -0.007516 0.043974 -0.016796 0.001592 0.015204 1.748256 1.432160 0.054454 0.045487 1.570953 0.027699 2.241654 0.000423 54 H 4.674882 28.709630 8.503983 0.127083 1.081906 0.78527122E+01 0.77827389E+02 1.814295 1.691296 -1.512142 2.159527 0.993338 3.906197 11.507006 0.452421 1.366000 -0.687666 0.014857 0.024061 0.019049 0.034096 0.005263 -0.003693 0.002273 -0.007704 0.028918 -0.012198 0.001689 0.010509 1.879490 1.645235 0.403638 0.272043 2.174828 0.388339 1.818408 0.000437 55 H 2.626852 31.096527 4.890063 0.182051 0.950602 0.67561974E+01 0.62246392E+02 1.483445 1.429283 -0.919554 2.467688 0.999628 2.911877 7.367496 0.586312 1.133876 -0.746398 0.001515 0.013195 -0.004592 0.014053 0.000146 0.000318 -0.001695 -0.001740 -0.013589 -0.004906 0.001410 0.003496 1.485489 1.317382 -0.208613 0.064013 1.893065 -0.122885 1.246020 0.000125 56 H 2.511918 29.926233 5.948062 0.170246 1.036685 0.79290811E+01 0.76579680E+02 1.610277 1.580635 -1.024650 2.403804 0.999004 3.174030 8.416260 0.536715 1.181604 -0.733492 -0.003553 -0.002184 0.012942 0.013597 0.002041 -0.002228 -0.001356 0.012187 0.013652 -0.008776 0.001966 0.006810 1.590654 1.478385 0.065786 -0.253981 1.445705 -0.163825 1.847872 0.000747 57 H 2.626852 29.589741 4.404692 0.195113 0.866779 0.60748660E+01 0.54576871E+02 1.407338 1.366481 -0.746915 2.560403 0.999987 2.773339 6.960567 0.591469 1.152662 -0.742310 -0.001596 -0.009326 -0.013682 0.016635 0.000675 -0.001350 0.006350 -0.000632 0.006301 -0.006213 -0.001023 0.007237 1.410430 1.249545 0.133635 0.175106 1.467345 0.308342 1.514400 0.000070 58 H 7.966409 27.679907 6.193474 0.195755 0.846907 0.60983407E+01 0.56734029E+02 1.573764 1.516078 -1.066980 2.412453 0.998154 3.269027 9.328076 0.465813 1.413392 -0.681873 0.014258 -0.001766 -0.010476 0.017780 0.002103 -0.003205 -0.004636 0.009217 -0.002083 -0.007446 -0.000303 0.007749 1.590166 1.706597 -0.212059 -0.383173 1.442099 0.123464 1.621802 -0.000062 59 H 6.578900 27.138306 6.733380 0.168372 0.949649 0.73616978E+01 0.72442206E+02 1.735758 1.693357 -1.489755 2.187577 0.993578 3.860696 11.670796 0.426130 1.460664 -0.670180 -0.006612 -0.010437 -0.005328 0.013455 0.002455 0.005071 0.005674 0.004027 -0.012213 -0.008745 -0.000430 0.009175 1.756451 1.701060 0.345889 -0.023730 2.116138 -0.042462 1.452157 0.000815 60 H 7.430515 28.149809 7.607775 0.173584 0.927532 0.68175141E+01 0.65641692E+02 1.700953 1.621754 -1.334061 2.263937 0.995061 3.671465 10.886277 0.439721 1.446690 -0.673530 0.005990 -0.000038 0.010699 0.012262 0.002131 -0.000354 -0.002817 0.003095 0.013087 -0.005406 -0.000008 0.005414 1.744650 1.373506 0.041204 0.259824 1.481490 0.246111 2.378954 0.000100 61 H 3.820498 22.701941 12.641449 0.116815 0.951602 0.64605507E+01 0.61268640E+02 1.708979 1.567607 -1.245047 2.299132 0.994187 3.707042 10.847722 0.452795 1.426383 -0.677077 -0.045926 0.001962 -0.007847 0.046633 -0.001456 0.003864 -0.007651 0.002645 -0.019820 -0.011520 0.002513 0.009007 1.815001 2.601859 0.048712 0.087705 1.377138 0.011551 1.466007 -0.000486 62 H 5.116614 24.499104 11.945206 0.103835 1.026813 0.73728471E+01 0.71447331E+02 1.726071 1.621995 -0.980047 2.414522 0.997707 3.584478 10.214767 0.472346 1.338121 -0.695877 -0.018742 0.034193 -0.024094 0.045836 -0.002703 0.002675 -0.011228 0.001221 -0.053682 -0.022122 0.007321 0.014802 1.768249 1.554957 -0.247207 0.163202 2.021982 -0.333153 1.727807 -0.000313 63 H 11.389487 24.799919 10.661792 0.106292 1.064033 0.74467098E+01 0.72739752E+02 1.804262 1.655312 -1.221981 2.306765 0.994462 3.706091 10.794499 0.454435 1.379833 -0.686792 0.027942 -0.031167 -0.025122 0.048819 -0.009993 -0.005236 0.001228 -0.005427 0.009851 -0.012761 0.001680 0.011082 1.894760 1.864754 -0.562167 -0.279946 2.066566 0.388388 1.752962 0.000770 64 H 10.386935 26.530319 9.512900 0.137164 1.032257 0.76858983E+01 0.74760268E+02 1.702308 1.636716 -0.879451 2.480842 0.998981 3.331043 9.305877 0.481777 1.307024 -0.704652 0.005538 0.001866 -0.038359 0.038802 -0.009427 -0.002759 -0.001957 -0.006933 0.046395 -0.018117 0.002312 0.015806 1.710514 1.400329 -0.042610 -0.032173 1.537464 0.008438 2.193749 0.000454 65 H 10.148759 26.232166 14.068475 0.093975 1.231213 0.90166964E+01 0.90455618E+02 1.846356 1.717970 -0.956641 2.418900 0.997967 3.475614 9.573910 0.497397 1.227481 -0.722301 -0.004083 0.002402 0.047461 0.047697 -0.007477 0.000042 0.002705 -0.013347 0.048519 -0.018147 0.001527 0.016620 1.887890 1.494561 -0.082734 -0.091907 1.564508 -0.084629 2.604600 0.000643 66 H 9.136515 28.018865 12.997751 0.127744 1.089266 0.79240647E+01 0.78752201E+02 1.825270 1.701011 -1.540466 2.146020 0.993065 3.927777 11.605771 0.450084 1.369297 -0.686904 -0.012730 0.023003 0.019302 0.032616 -0.003594 0.002930 0.001927 -0.009443 0.027892 -0.011147 0.001198 0.009949 1.890817 1.665288 -0.413612 -0.293780 2.160463 0.399608 1.846699 0.000268 67 H 11.215009 29.073923 8.987536 0.193254 0.861812 0.60203357E+01 0.53757406E+02 1.377798 1.340654 -0.748781 2.556085 0.999990 2.756895 6.811806 0.612695 1.119552 -0.750628 0.001362 -0.007714 -0.013539 0.015642 -0.001091 0.001115 0.006402 0.000455 0.009516 -0.006636 -0.000925 0.007561 1.377636 1.240569 -0.129692 -0.188033 1.395712 0.282705 1.496625 0.000146 68 H 11.271784 29.331701 10.549084 0.173278 1.025522 0.78225761E+01 0.75378223E+02 1.606217 1.576164 -1.008191 2.414409 0.999139 3.162310 8.405480 0.533735 1.190925 -0.731254 0.002774 -0.001868 0.013240 0.013656 -0.001694 0.001658 -0.001845 0.012014 0.015524 -0.009013 0.002441 0.006572 1.586999 1.460722 -0.070432 0.243724 1.468704 -0.188866 1.831570 -0.000585 69 H 11.159620 30.555738 9.549257 0.184728 0.955410 0.68111073E+01 0.63048425E+02 1.504570 1.447661 -0.927703 2.466552 0.999580 2.938783 7.518736 0.573459 1.153845 -0.741155 -0.002331 0.013600 -0.003692 0.014283 -0.000101 -0.000017 -0.001452 -0.001317 -0.013027 -0.004625 0.001507 0.003118 1.510205 1.322209 0.205148 -0.048251 1.963064 -0.085088 1.245341 0.000125 70 H 6.587208 27.297572 12.076092 0.175519 0.898819 0.65977044E+01 0.63168798E+02 1.680651 1.607250 -1.374228 2.248804 0.993639 3.694931 11.017023 0.435704 1.468267 -0.669323 -0.000854 0.000558 0.013864 0.013901 -0.000021 0.002938 -0.002700 0.001636 0.021390 -0.005196 -0.003273 0.008469 1.723124 1.335582 0.009578 -0.120508 1.409656 0.119055 2.424134 -0.000085 71 H 7.185416 26.390333 10.923565 0.173587 0.924487 0.70711806E+01 0.68902054E+02 1.709197 1.663129 -1.466020 2.204343 0.993292 3.786248 11.397971 0.428523 1.466869 -0.669319 0.006370 -0.010386 -0.007775 0.014454 -0.000603 -0.005462 0.004716 0.002354 -0.012319 -0.008680 0.001184 0.007496 1.732679 1.589963 -0.311099 -0.077103 2.150681 0.143451 1.457394 -0.000599 72 H 5.778520 27.091851 10.729053 0.183162 0.817448 0.58385919E+01 0.53565532E+02 1.519861 1.470474 -0.902410 2.485087 0.999078 3.205041 8.991653 0.480719 1.388794 -0.686971 -0.012167 0.002317 -0.009383 0.015538 -0.000802 0.002240 -0.003837 0.004276 -0.009502 -0.006110 0.000939 0.005171 1.526749 1.774480 0.113511 0.326851 1.318691 0.021803 1.487077 0.000043 73 H 5.713437 29.060880 1.874221 0.192064 0.850285 0.62418371E+01 0.57999612E+02 1.542252 1.508471 -0.912219 2.489319 0.999249 3.122045 8.701786 0.482171 1.367076 -0.692414 -0.018714 0.001707 -0.006066 0.019747 -0.001136 0.000429 -0.005252 0.012613 -0.012184 -0.009437 0.000922 0.008515 1.535656 1.842273 0.029093 0.157487 1.357718 -0.002784 1.406975 0.000067 74 H 6.821229 29.009193 3.004935 0.168967 0.956612 0.71803950E+01 0.70357658E+02 1.756953 1.679977 -1.555760 2.154757 0.992902 3.910696 11.873048 0.424085 1.473974 -0.667344 -0.000763 -0.005072 0.012967 0.013944 0.004588 0.002241 -0.005848 0.011100 0.025651 -0.013273 0.002924 0.010349 1.802975 1.407762 0.020050 0.072618 1.473247 0.010887 2.527917 -0.000030 75 H 7.024786 28.199391 1.657895 0.183986 0.910893 0.68632846E+01 0.66390335E+02 1.698966 1.644211 -1.442500 2.226679 0.992419 3.682627 11.051715 0.428666 1.477115 -0.668044 0.002091 -0.013439 -0.008935 0.016273 -0.003680 -0.006960 0.004130 -0.004707 -0.012209 -0.009494 -0.000675 0.010170 1.732057 1.454925 -0.178093 -0.096702 2.155404 0.334654 1.585842 0.000407 76 H 11.203931 27.470687 17.940532 0.189883 0.885587 0.62477460E+01 0.56414690E+02 1.415076 1.375481 -0.744043 2.556064 0.999985 2.801387 7.003861 0.597338 1.135579 -0.746545 0.001225 -0.004738 -0.013077 0.013963 -0.001529 0.001695 0.004348 0.003238 0.012014 -0.006335 0.000225 0.006111 1.415147 1.266716 -0.092012 -0.214340 1.304665 0.245497 1.674061 -0.000046 77 H 11.284246 30.966293 1.339768 0.168409 1.049272 0.80206224E+01 0.77749535E+02 1.627238 1.592505 -1.054733 2.387367 0.999040 3.208757 8.546665 0.532882 1.185728 -0.732258 0.003786 -0.005559 0.012459 0.014159 -0.003221 0.002616 -0.003047 0.012121 0.008274 -0.008745 0.000969 0.007776 1.612458 1.483251 -0.139346 0.218010 1.634129 -0.282587 1.719993 0.000880 78 H 11.161004 32.388682 0.656250 0.184515 0.960003 0.68519186E+01 0.63705189E+02 1.526838 1.465540 -0.936622 2.463867 0.999393 2.973591 7.696958 0.560440 1.175477 -0.735589 -0.001205 0.013346 -0.000398 0.013406 -0.000046 0.000239 -0.000132 -0.000528 -0.015410 -0.005146 0.002307 0.002839 1.538090 1.328932 0.205716 0.000459 2.034497 0.094230 1.250840 0.000027 79 H 10.290003 28.477537 0.159972 0.124551 1.089617 0.83252939E+01 0.82810890E+02 1.771512 1.707177 -1.057477 2.384600 0.996701 3.543356 10.088576 0.469061 1.312771 -0.702204 0.002933 0.005509 -0.033941 0.034510 -0.008936 -0.002323 -0.003955 -0.007429 0.040143 -0.016934 0.002643 0.014291 1.780661 1.444099 -0.074135 0.038392 1.624120 -0.059246 2.273762 0.000301 80 H 9.256987 29.560288 3.879329 0.128956 1.087716 0.78851455E+01 0.78167275E+02 1.819696 1.694280 -1.443192 2.195462 0.993392 3.849724 11.312589 0.452584 1.365186 -0.688315 -0.014461 0.019384 0.024590 0.034490 -0.005885 0.002706 -0.000431 -0.007945 0.037974 -0.013613 0.000552 0.013060 1.888291 1.645181 -0.370265 -0.312562 2.096771 0.445732 1.922922 0.000315 81 H 10.389704 27.696080 4.666465 0.101926 1.284531 0.96118026E+01 0.97936708E+02 1.896787 1.772698 -1.046705 2.380539 0.997281 3.511633 9.734935 0.490309 1.226015 -0.722828 -0.001167 -0.002016 0.051157 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-0.078755 -0.067193 1.560479 -0.058785 2.624343 -0.000501 101 H 10.371703 20.007251 4.053844 0.134419 1.041584 0.78348221E+01 0.76966652E+02 1.737391 1.670453 -1.085217 2.380527 0.996372 3.500431 9.992586 0.466833 1.335582 -0.697292 -0.005330 -0.002749 0.037948 0.038419 -0.008408 -0.001322 -0.003192 -0.007507 0.043982 -0.016797 0.001593 0.015204 1.748245 1.432171 -0.054459 -0.045473 1.570974 0.027689 2.241590 -0.000347 102 H 11.598582 18.463208 0.585353 0.127216 1.081428 0.78483019E+01 0.77772145E+02 1.813738 1.690812 -1.512290 2.159559 0.993346 3.904712 11.501484 0.452493 1.365986 -0.687673 0.014816 -0.024070 -0.019084 0.034104 -0.005242 0.003742 0.002280 -0.007691 0.028983 -0.012205 0.001658 0.010547 1.878875 1.644734 -0.403403 -0.271950 2.173998 0.388213 1.817891 -0.000362 103 H 9.550552 16.076311 4.199273 0.182086 0.950489 0.67553421E+01 0.62237944E+02 1.483497 1.429334 -0.919278 2.467878 0.999629 2.911635 7.367392 0.586201 1.134100 -0.746345 0.001511 -0.013200 0.004583 0.014054 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14.626560 0.116770 0.951752 0.64616983E+01 0.61281542E+02 1.709077 1.567686 -1.244924 2.299162 0.994188 3.707101 10.847667 0.452815 1.426273 -0.677098 -0.045940 -0.002065 0.007802 0.046644 0.001467 -0.003876 -0.007659 0.002636 -0.019839 -0.011532 0.002504 0.009027 1.815109 2.602046 -0.048684 -0.087750 1.377201 0.011558 1.466080 0.000541 110 H 12.040314 19.060410 15.322803 0.104062 1.025439 0.73604573E+01 0.71297630E+02 1.724704 1.620784 -0.979625 2.415052 0.997718 3.581118 10.203234 0.472454 1.338371 -0.695841 -0.018744 -0.034343 0.024016 0.045908 0.002724 -0.002703 -0.011221 0.001155 -0.053619 -0.022099 0.007271 0.014828 1.766805 1.553727 0.246955 -0.163012 2.020313 -0.332767 1.726377 0.000394 111 H 4.465787 18.759595 16.606218 0.106116 1.065270 0.74573981E+01 0.72868788E+02 1.805409 1.656292 -1.221952 2.306518 0.994450 3.708624 10.802981 0.454396 1.379488 -0.686849 0.027933 0.031101 0.025089 0.048754 0.010007 0.005234 0.001223 -0.005496 0.009968 -0.012802 0.001717 0.011085 1.896014 1.865963 0.562720 0.280189 2.068008 0.388724 1.754070 -0.000656 112 H 3.463235 17.029195 17.755110 0.137043 1.033311 0.76961482E+01 0.74885041E+02 1.703371 1.637717 -0.880106 2.480318 0.998970 3.333440 9.314184 0.481669 1.306880 -0.704670 0.005553 -0.001914 0.038294 0.038742 0.009415 0.002751 -0.001938 -0.006932 0.046371 -0.018099 0.002304 0.015795 1.711587 1.401137 0.042684 0.032174 1.538449 0.008434 2.195174 -0.000296 113 H 3.225059 17.327348 13.199534 0.094145 1.231171 0.90163163E+01 0.90451547E+02 1.846342 1.717955 -0.956841 2.418856 0.997968 3.475489 9.573792 0.497386 1.227512 -0.722291 -0.004138 -0.002474 -0.047437 0.047681 0.007458 -0.000042 0.002715 -0.013354 0.048394 -0.018114 0.001531 0.016583 1.887867 1.494570 0.082743 0.091983 1.564452 -0.084564 2.604580 -0.000563 114 H 2.212815 15.540649 14.270258 0.128475 1.086976 0.79041134E+01 0.78515868E+02 1.823907 1.699796 -1.541776 2.146000 0.993052 3.924337 11.598319 0.449811 1.370793 -0.686617 -0.012821 -0.023113 -0.019272 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0.76789712E+01 0.74674400E+02 1.701421 1.635911 -0.878846 2.481228 0.998989 3.329353 9.299332 0.481936 1.306916 -0.704682 -0.005530 0.001939 -0.038381 0.038826 0.009426 0.002746 -0.001969 -0.006906 0.046430 -0.018117 0.002300 0.015817 1.709606 1.399680 0.042567 0.032150 1.536674 0.008397 2.192463 -0.000371 209 H 10.622341 11.712328 4.979139 0.093970 1.230625 0.90111548E+01 0.90384647E+02 1.845691 1.717385 -0.955980 2.419245 0.997976 3.474531 9.569599 0.497515 1.227400 -0.722325 0.004072 0.002442 0.047480 0.047716 0.007484 -0.000042 0.002705 -0.013363 0.048522 -0.018158 0.001536 0.016621 1.887202 1.494075 0.082679 0.091855 1.563949 -0.084586 2.603582 -0.000490 210 H 11.634585 13.499027 3.908415 0.127766 1.089106 0.79227426E+01 0.78736649E+02 1.825191 1.700951 -1.540642 2.145984 0.993062 3.927502 11.605201 0.450055 1.369428 -0.686880 0.012726 0.023020 0.019288 0.032618 0.003586 -0.002930 0.001935 -0.009427 0.027866 -0.011133 0.001190 0.009944 1.890714 1.665210 0.413561 0.293763 2.160291 0.399577 1.846642 -0.000194 211 H 9.556091 10.940761 18.076872 0.193404 0.861349 0.60162001E+01 0.53710983E+02 1.377275 1.340172 -0.748711 2.556192 0.999990 2.756040 6.808981 0.612823 1.119515 -0.750638 -0.001336 -0.007667 -0.013598 0.015668 0.001078 -0.001115 0.006385 0.000447 0.009596 -0.006614 -0.000946 0.007560 1.377102 1.240110 0.129595 0.187916 1.395125 0.282525 1.496070 0.000218 212 H 9.499316 14.811863 1.459747 0.173058 1.026491 0.78318661E+01 0.75488101E+02 1.606985 1.576893 -1.008605 2.413982 0.999137 3.164059 8.410522 0.533731 1.190612 -0.731322 -0.002745 -0.001856 0.013203 0.013612 0.001679 -0.001646 -0.001851 0.011976 0.015551 -0.008997 0.002437 0.006560 1.587751 1.461428 0.070492 -0.243918 1.469352 -0.189005 1.832472 0.000828 213 H 9.611480 16.035900 0.459920 0.184736 0.954992 0.68074107E+01 0.63006227E+02 1.504231 1.447357 -0.927318 2.466798 0.999583 2.938037 7.516575 0.573461 1.153986 -0.741126 0.002338 0.013604 -0.003765 0.014308 0.000096 0.000021 -0.001470 -0.001359 -0.012934 -0.004602 0.001472 0.003131 1.509849 1.321922 -0.205061 0.048246 1.962513 -0.085106 1.245110 0.000239 214 H 0.336492 12.777734 2.986756 0.175357 0.899532 0.66041505E+01 0.63244921E+02 1.681369 1.607889 -1.374442 2.248526 0.993640 3.696671 11.022879 0.435683 1.468001 -0.669364 0.000852 0.000612 0.013841 0.013881 0.000036 -0.002944 -0.002692 0.001641 0.021378 -0.005185 -0.003282 0.008467 1.723888 1.336065 -0.009579 0.120610 1.410187 0.119124 2.425412 0.000143 215 H 13.585684 11.870495 1.834228 0.173385 0.925121 0.70770228E+01 0.68969681E+02 1.709589 1.663499 -1.465080 2.204555 0.993315 3.787178 11.399744 0.428620 1.466310 -0.669417 -0.006374 -0.010312 -0.007808 0.014420 0.000602 0.005455 0.004707 0.002365 -0.012211 -0.008650 0.001165 0.007485 1.733072 1.590297 0.311201 0.077136 2.151200 0.143510 1.457720 0.000626 216 H 1.145180 12.572013 1.639716 0.183221 0.817399 0.58381488E+01 0.53560664E+02 1.519811 1.470425 -0.902831 2.484896 0.999078 3.205042 8.991705 0.480722 1.388806 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0.63982757E+03 0.16484573E+05 11.146854 8.373682 -0.112470 1.927559 0.998531 32.398368 95.908219 0.578482 0.410962 -1.073122 0.037089 0.059559 -0.032028 0.077128 0.022935 -0.013627 -0.028306 -0.012658 -0.032570 -0.030172 -0.015876 0.046047 13.192812 13.342982 2.716471 -1.021746 17.838354 -5.286703 8.397101 -0.003155 220 C 2.482839 15.810357 8.420361 0.454103 25.824657 0.31952492E+03 0.70019493E+04 7.970896 6.285437 0.007044 2.038492 0.999338 23.837398 67.618320 0.602829 0.463658 -1.029108 0.033762 -0.053567 0.034632 0.072171 0.003889 -0.003700 0.031942 0.006302 0.067956 -0.033916 -0.007150 0.041066 8.916289 9.336380 0.739759 -0.517127 11.274449 -3.293936 6.138039 0.000402 221 C 3.970050 15.713361 8.489440 -0.559614 26.213751 0.43420311E+03 0.10172560E+05 7.359276 6.684318 0.235781 2.032940 0.998688 32.030434 90.974406 0.677511 0.385880 -1.088106 -0.042670 -0.007645 0.007466 0.043988 0.009180 -0.010047 -0.008334 0.049302 -0.012111 -0.026352 -0.005632 0.031984 7.362526 8.547217 -0.040975 0.222367 7.381440 0.122095 6.158922 -0.008519 222 C 2.668394 17.974052 7.169669 0.169474 33.061199 0.40382532E+03 0.93384726E+04 9.209639 6.888101 -0.301940 1.922675 0.998879 26.217151 75.225541 0.601156 0.440592 -1.047262 -0.033798 -0.023486 0.014431 0.043614 -0.007925 0.003704 -0.021737 -0.001440 -0.087700 -0.038083 0.008904 0.029179 11.137684 8.621445 5.930861 -0.672175 14.376429 -1.873315 10.415178 -0.001130 223 C 3.352456 18.847907 8.002252 -0.199081 34.122101 0.45164013E+03 0.10735039E+05 9.153136 7.088693 0.151960 2.023820 0.998883 29.864444 86.731525 0.617624 0.417226 -1.062166 0.007338 0.010434 -0.002986 0.013101 -0.014051 0.005602 -0.015295 0.018916 0.026000 -0.025211 0.001123 0.024088 10.682048 8.507756 5.916857 0.156226 14.130766 -0.054245 9.407623 0.002521 224 C 2.740400 18.207000 5.815357 -0.186085 33.930941 0.45705482E+03 0.10916037E+05 9.208101 7.203456 -0.020640 1.977030 0.997661 29.853515 87.427233 0.602372 0.425740 -1.054891 -0.013139 0.021538 -0.008713 0.026692 -0.009754 0.001641 0.011321 0.012658 -0.001882 -0.018106 0.004527 0.013579 10.506148 7.422010 4.704368 -0.281523 12.972423 -1.275330 11.124009 0.003142 225 C 3.418923 19.327744 5.349983 0.090821 27.376113 0.33846819E+03 0.75061309E+04 8.018731 6.217412 0.150923 2.061751 0.999733 26.312568 74.484893 0.644874 0.428285 -1.052316 -0.001884 0.021933 0.045082 0.050170 -0.031340 0.009636 0.020478 0.044941 0.044933 -0.053522 0.022383 0.031138 9.137894 6.789402 4.170554 0.345272 11.297788 -0.599556 9.326492 0.001315 226 C 4.011592 19.934395 7.484160 0.109652 27.331635 0.33344632E+03 0.73910118E+04 8.146678 6.253162 0.021367 2.033085 0.999107 26.016809 74.409881 0.628382 0.439749 -1.042019 -0.010889 -0.007250 -0.048700 0.050426 -0.040186 0.004871 0.014306 0.057557 -0.062413 -0.047434 -0.012458 0.059892 9.447153 7.587468 4.771052 0.358216 11.117071 -0.496192 9.636920 -0.000001 227 C 7.401435 22.354567 5.526317 0.550546 23.883368 0.26903792E+03 0.56872017E+04 7.658976 5.866722 -0.124009 2.009780 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3.615738 0.062624 25.416356 0.35252867E+03 0.78952954E+04 7.649398 6.383281 0.189827 2.084767 0.999371 26.215009 74.494490 0.630968 0.433436 -1.049523 0.044541 -0.013490 -0.018992 0.050265 -0.020803 0.009976 0.029129 -0.032788 0.115384 -0.051468 -0.002056 0.053524 8.246682 9.748777 0.473320 0.441329 8.326810 -2.529385 6.664459 0.003779 231 C 7.571758 24.692457 4.421053 0.090106 33.451733 0.42953013E+03 0.10087314E+05 9.282981 7.123862 -0.296275 1.924055 0.998538 26.989533 78.041141 0.588648 0.443066 -1.045798 -0.038965 0.024074 -0.024184 0.051795 -0.015470 -0.018678 0.071187 -0.015032 0.218625 -0.066909 -0.046155 0.113064 10.792538 16.346703 1.221205 0.022070 9.367933 -2.565712 6.662978 0.008166 232 C 9.050661 24.879287 4.622837 0.563137 23.855650 0.26972051E+03 0.57386294E+04 7.788168 5.933357 -0.411398 1.906263 0.998900 23.882631 69.614068 0.588157 0.489461 -1.002312 0.054046 -0.001843 -0.006434 0.054459 -0.027410 0.008632 -0.067640 -0.120582 -0.045669 -0.061471 -0.049113 0.110584 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7.318299 6.659409 0.318777 2.060770 0.998734 31.848531 89.988301 0.681687 0.384334 -1.090579 -0.043907 0.009880 -0.010713 0.046262 -0.007467 0.008823 0.001153 0.048795 0.013737 -0.027996 0.001426 0.026570 7.296891 8.573450 0.101716 -0.235930 7.192374 -0.034358 6.124849 -0.009059 277 C 9.401000 29.556416 9.778308 0.468292 25.585837 0.31207737E+03 0.67963097E+04 7.930996 6.217898 0.005990 2.043620 0.999301 23.511503 66.415289 0.605395 0.464575 -1.028937 0.034897 0.051460 -0.035828 0.071760 -0.002777 0.002278 0.036994 0.007083 0.102205 -0.039712 -0.013033 0.052745 8.903807 9.211836 -0.526260 0.438003 11.246592 -3.510606 6.252992 0.000483 278 C 8.752942 28.498469 10.460008 -0.341965 47.807576 0.64140788E+03 0.16532537E+05 11.250193 8.378669 -0.131356 1.920702 0.998484 32.442828 96.004999 0.578967 0.410438 -1.073655 0.044317 -0.053521 0.038190 0.079291 -0.021105 0.011391 -0.032010 -0.009370 -0.039286 -0.035409 -0.010757 0.046166 13.356453 13.133944 -2.154433 1.552297 17.516235 -6.258436 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9.547978 0.000424 385 C 10.317698 1.918100 12.208797 -0.187771 33.417945 0.45046060E+03 0.10699977E+05 9.042848 7.098607 0.120232 2.018745 0.998536 29.658600 86.104711 0.614694 0.419489 -1.060733 0.008103 0.009084 -0.003233 0.012595 -0.015364 0.004307 -0.011125 0.020774 0.030501 -0.025447 0.003884 0.021563 10.368667 8.054255 5.296248 -0.177922 13.367555 -0.666045 9.684192 -0.003557 386 C 9.596248 1.005570 10.172785 -0.183320 33.949268 0.46022448E+03 0.11024689E+05 9.264629 7.268139 -0.090291 1.954707 0.997501 29.982742 88.301425 0.594021 0.430435 -1.050672 -0.010684 0.019425 -0.011553 0.024999 -0.009813 -0.000039 0.010285 0.021970 -0.052581 -0.023172 -0.000679 0.023851 10.565519 7.236596 4.416967 -0.699598 12.560378 -1.687217 11.899583 -0.003371 387 C 9.599018 0.950442 11.534368 0.172356 32.407132 0.39557601E+03 0.91066543E+04 9.089459 6.819472 -0.291706 1.926555 0.998853 26.137106 74.989378 0.603496 0.440862 -1.046408 -0.030997 -0.023607 0.022404 0.044945 -0.008183 0.003810 -0.023915 0.000161 -0.058527 -0.032944 0.005296 0.027648 10.907357 8.346061 5.550266 -1.049634 13.659676 -2.210618 10.716333 0.001590 388 C 10.936677 -1.155079 13.072284 -0.556951 25.982022 0.42916834E+03 0.10013563E+05 7.295502 6.632463 0.324008 2.063189 0.998855 31.755511 89.664646 0.682955 0.384373 -1.090450 -0.042766 -0.008768 0.010960 0.045010 0.009163 -0.009536 -0.001082 0.049434 -0.000922 -0.026223 -0.003361 0.029584 7.286018 8.594197 0.038192 0.369406 7.082731 -0.018690 6.181125 0.009435 389 C 9.443927 -1.116863 12.952305 0.463617 25.660757 0.31441980E+03 0.68555474E+04 7.930451 6.231591 0.054079 2.058924 0.999247 23.513282 66.315116 0.606533 0.463147 -1.030419 0.032929 -0.048992 0.041491 0.072153 0.001666 -0.008041 0.037501 0.005749 0.088988 -0.039430 -0.011524 0.050954 8.878704 9.296041 0.785334 -0.266384 10.873907 -3.591678 6.466163 -0.000518 390 C 8.787560 -0.109638 12.225158 -0.335532 46.526816 0.62814090E+03 0.16100904E+05 11.041343 8.286134 -0.069373 1.943483 0.998713 32.130151 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0.586385 22.423193 0.25324145E+03 0.53170241E+04 7.537908 5.789434 -0.359187 1.932758 0.998941 23.488102 68.568525 0.587765 0.496328 -0.996336 -0.056940 -0.008926 -0.006910 0.058048 -0.008932 0.014817 -0.077092 -0.106077 0.011953 -0.061629 -0.048045 0.109674 8.785019 12.593613 0.055550 -0.257692 5.950994 2.228542 7.810450 -0.000594 394 C 6.684140 8.599953 3.864786 0.557835 23.689028 0.26372270E+03 0.55614883E+04 7.687213 5.850429 -0.104864 2.021706 0.999077 23.131803 66.419594 0.596765 0.486698 -1.006994 -0.013566 0.063182 -0.036426 0.074181 -0.018082 -0.042540 0.063075 -0.045185 0.234871 -0.073654 -0.047754 0.121407 8.923257 13.361510 0.761527 0.987943 7.483223 -1.950562 5.925036 -0.001229 395 C 7.215880 7.402048 4.608294 0.040733 32.356168 0.43293446E+03 0.10193713E+05 9.042990 7.130077 -0.034448 2.005500 0.998945 27.381265 79.438654 0.590743 0.440350 -1.046753 0.055066 -0.026801 0.024859 0.066095 -0.023003 -0.019896 0.055430 0.009334 0.147119 -0.061454 -0.023958 0.085412 10.379735 13.681348 0.569655 0.503719 10.029838 -3.638817 7.428018 0.000651 396 C 6.432117 6.330770 5.048217 0.078269 33.605585 0.44187287E+03 0.10459532E+05 9.351328 7.246070 -0.365798 1.901478 0.997752 27.312561 79.501198 0.580700 0.445594 -1.043453 0.037032 -0.032395 0.021446 0.053673 -0.003969 -0.000802 0.069120 -0.024239 0.208560 -0.060357 -0.046198 0.106555 10.997579 17.200370 0.219572 -0.353352 9.109192 -2.319245 6.683176 0.002965 397 C 9.096357 6.355004 5.402702 0.070141 26.549533 0.36760460E+03 0.83629065E+04 8.080907 6.668011 -0.166235 1.976918 0.996941 26.687549 77.741383 0.593590 0.453569 -1.032301 -0.024237 0.046307 -0.017113 0.054997 -0.020049 0.004079 0.022846 0.024439 0.132036 -0.050622 0.000397 0.050225 8.941996 11.945675 0.461815 0.170398 8.455844 -2.248233 6.424471 0.000992 398 C 8.313979 5.273439 5.817175 0.060157 25.381445 0.36151199E+03 0.81504500E+04 7.645245 6.469871 0.059284 2.037883 0.999025 26.522036 75.704694 0.625673 0.434210 -1.048685 -0.042612 0.007527 0.015318 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2.107569 0.999796 26.093182 73.295732 0.656545 0.423582 -1.056606 -0.002551 0.020466 0.041371 0.046227 0.027465 -0.010827 0.022047 0.037534 0.026693 -0.048260 0.019398 0.028862 9.073070 6.682439 -4.176249 -0.101483 11.229016 -0.793561 9.307756 -0.000358 402 C 4.285770 1.686365 5.688107 -0.180274 33.489280 0.45092385E+03 0.10752912E+05 9.194244 7.203309 -0.094737 1.956526 0.997322 29.809070 87.750837 0.595239 0.431511 -1.049429 0.006392 0.017759 -0.010469 0.021583 0.017913 0.000341 0.009368 0.024776 -0.047123 -0.023233 -0.006888 0.030121 10.481686 7.211578 -4.441555 0.581728 12.556567 -1.734492 11.676912 0.003063 403 C 4.273308 1.598654 7.046054 0.172941 32.508861 0.39512810E+03 0.90940453E+04 9.112256 6.818687 -0.320566 1.918324 0.998888 26.120487 74.939724 0.603104 0.441260 -1.046140 0.029489 -0.026924 0.020259 0.044776 0.010014 -0.003969 -0.023597 0.002952 -0.062258 -0.033837 0.005116 0.028721 10.943494 8.387953 -5.604542 1.098035 13.837887 -2.391109 10.604641 -0.001570 404 C 2.955035 -0.595741 8.467626 -0.563163 26.108062 0.43270200E+03 0.10115766E+05 7.318222 6.659351 0.318823 2.060785 0.998734 31.848193 89.986261 0.681695 0.384332 -1.090584 0.043909 -0.009875 0.010705 0.046261 -0.007474 0.008835 0.001149 0.048798 0.013693 -0.027992 0.001406 0.026586 7.296811 8.573383 0.101761 -0.236005 7.192371 -0.034327 6.124678 -0.009055 405 C 4.446400 -0.516740 8.400365 0.468285 25.585497 0.31207248E+03 0.67961781E+04 7.930955 6.217872 0.005968 2.043617 0.999301 23.511267 66.414544 0.605393 0.464579 -1.028935 -0.034902 -0.051458 0.035823 0.071759 -0.002785 0.002278 0.036997 0.007073 0.102223 -0.039713 -0.013039 0.052752 8.903736 9.211743 -0.526238 0.437962 11.246474 -3.510596 6.252990 0.000479 406 C 5.094458 0.541207 7.718665 -0.341913 47.805858 0.64137671E+03 0.16531506E+05 11.249892 8.378433 -0.131282 1.920735 0.998484 32.441907 96.001092 0.578979 0.410434 -1.073659 -0.044334 0.053511 -0.038207 0.079301 -0.021108 0.011380 -0.031998 -0.009358 -0.039256 -0.035397 -0.010754 0.046151 13.356049 13.133638 -2.154439 1.552307 17.515510 -6.258252 9.418998 -0.003419 407 C 6.502739 0.651813 7.655039 0.450752 25.957787 0.33524017E+03 0.74724455E+04 8.125698 6.517725 -0.232013 1.952445 0.999313 24.708840 71.857798 0.578272 0.475190 -1.017686 0.070080 0.012409 0.009818 0.071844 0.003415 0.002402 0.012030 -0.024842 0.055458 -0.022142 -0.003248 0.025390 9.056549 9.468372 -0.435801 0.740966 11.092185 -3.396827 6.609091 0.000013 408 C 7.184031 1.854666 7.062414 -0.558191 29.344414 0.49550564E+03 0.12048652E+05 8.038729 7.145277 -0.052573 1.946584 0.996140 32.944429 96.635950 0.651922 0.386385 -1.083217 -0.000516 -0.033976 0.025069 0.042227 0.006186 -0.007541 -0.019269 -0.012926 -0.008575 -0.017966 -0.007516 0.025482 8.596637 6.783385 1.128094 -0.315736 10.495398 -1.229835 8.511127 -0.009514 409 C 7.181262 0.026510 16.131754 -0.569055 30.105904 0.51014958E+03 0.12524864E+05 8.249432 7.306940 -0.198795 1.894730 0.996277 33.640711 99.921178 0.635661 0.392468 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0.31959207E+03 0.70038661E+04 7.972249 6.286071 0.006195 2.038146 0.999338 23.841789 67.635364 0.602796 0.463654 -1.029099 -0.033786 -0.053766 0.034385 0.072212 -0.004018 0.003665 0.031971 0.006216 0.067478 -0.033925 -0.007071 0.040996 8.918348 9.338621 -0.740376 0.517168 11.277746 -3.294726 6.138679 -0.000623 413 C 2.953650 -2.419801 17.578777 -0.559637 26.219867 0.43432025E+03 0.10176228E+05 7.360932 6.685543 0.234438 2.032470 0.998684 32.036194 91.001834 0.677384 0.385918 -1.088054 0.042642 -0.007571 0.007264 0.043914 -0.009256 0.009963 -0.008113 0.049285 -0.012482 -0.026194 -0.005781 0.031976 7.364390 8.549469 0.040845 -0.222689 7.383777 0.122514 6.159924 0.009072 414 C 4.255306 -0.159110 16.259005 0.169156 33.070028 0.40392946E+03 0.93414756E+04 9.211016 6.888758 -0.301782 1.922668 0.998880 26.221551 75.240368 0.601158 0.440563 -1.047280 0.033868 -0.023456 0.014395 0.043640 0.007764 -0.003689 -0.021790 -0.001682 -0.087897 -0.038155 0.009011 0.029145 11.140072 8.623171 -5.932679 0.672292 14.380384 -1.873686 10.416659 -0.001939 415 C 3.571244 0.714745 17.091588 -0.199213 34.133274 0.45179788E+03 0.10739908E+05 9.155292 7.089979 0.151693 2.023625 0.998884 29.872285 86.763596 0.617551 0.417231 -1.062145 -0.007270 0.010600 -0.003033 0.013207 0.014066 -0.005707 -0.015216 0.018796 0.026168 -0.025128 0.000998 0.024130 10.685163 8.510135 -5.919005 -0.156227 14.135194 -0.054184 9.410160 0.003450 416 C 4.183300 0.073838 14.904694 -0.186253 33.938951 0.45716264E+03 0.10919292E+05 9.209410 7.204150 -0.020273 1.977060 0.997664 29.858572 87.445703 0.602360 0.425722 -1.054899 0.013210 0.021638 -0.008665 0.026791 0.009694 -0.001720 0.011359 0.012530 -0.001692 -0.018108 0.004635 0.013473 10.508115 7.423368 -4.705745 0.281692 12.975580 -1.275809 11.125396 0.003752 417 C 3.504777 1.194582 14.439320 0.090888 27.379717 0.33850128E+03 0.75072255E+04 8.019981 6.218041 0.149658 2.061345 0.999732 26.314953 74.499180 0.644776 0.428330 -1.052264 0.001993 0.022034 0.045067 0.050205 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2.038576 0.999410 27.395581 78.871185 0.599344 0.434270 -1.052784 0.052979 0.020167 -0.029838 0.064061 0.014510 0.005800 0.050280 0.015660 0.147007 -0.059046 -0.015419 0.074464 10.299239 13.069801 -0.701344 -0.137693 10.756136 -3.699151 7.071780 0.001287 421 C 2.014797 6.451809 13.172266 0.064057 26.677568 0.36016480E+03 0.81442821E+04 8.058323 6.566781 -0.082208 2.004682 0.997509 26.509219 76.754833 0.603281 0.448988 -1.035889 -0.026680 -0.052922 0.002980 0.059342 0.014361 -0.010491 0.024213 0.014000 0.127869 -0.045085 -0.005558 0.050643 8.873204 11.631061 -0.730732 -0.210486 8.549151 -2.537477 6.439399 0.002857 422 C 1.253190 7.516425 12.705075 0.063170 25.394423 0.35218498E+03 0.78855403E+04 7.645533 6.380677 0.189840 2.085149 0.999361 26.196358 74.427626 0.631032 0.433505 -1.049499 -0.044416 -0.013010 -0.018353 0.049788 0.020630 -0.009894 0.029414 -0.033036 0.115476 -0.051428 -0.002377 0.053805 8.242152 9.742591 -0.473345 -0.440805 8.323204 -2.527513 6.660661 0.003768 423 C 13.199342 6.559295 13.510390 0.090072 33.446895 0.42949088E+03 0.10085918E+05 9.281523 7.123215 -0.295148 1.924440 0.998541 26.985815 78.022401 0.588729 0.443026 -1.045846 0.038886 0.024336 -0.023761 0.051661 0.015416 0.018813 0.071227 -0.015156 0.217956 -0.066788 -0.046202 0.112990 10.790334 16.341158 -1.221413 -0.021278 9.367975 -2.565522 6.661868 0.008126 424 C 11.720439 6.746125 13.712173 0.563121 23.851726 0.26968653E+03 0.57376456E+04 7.787252 5.933029 -0.411293 1.906367 0.998900 23.878255 69.596550 0.588175 0.489469 -1.002322 -0.053916 -0.001624 -0.006632 0.054347 0.027449 -0.008472 -0.067554 -0.120740 -0.046063 -0.061588 -0.048988 0.110577 9.093302 12.920957 0.072865 1.974756 5.442651 1.725274 8.916298 0.002405 425 C 2.028644 5.332251 17.771471 0.583859 22.753265 0.25752638E+03 0.54272767E+04 7.603897 5.836011 -0.375190 1.926369 0.998847 23.551264 68.780647 0.586009 0.495954 -0.996972 0.059419 0.007177 0.002519 0.059904 -0.014747 0.017288 -0.066247 -0.122463 -0.049840 -0.062384 -0.045896 0.108279 8.844238 12.456139 0.062511 -0.908894 5.381538 1.887667 8.695036 -0.000687 426 C 0.533125 5.358737 17.905993 0.078645 33.938566 0.43997778E+03 0.10409805E+05 9.414808 7.235035 -0.389391 1.894015 0.998027 27.326525 79.681053 0.580246 0.446151 -1.042494 -0.038429 0.028696 -0.024040 0.053649 0.002310 0.016704 0.067420 -0.017809 0.209166 -0.062605 -0.043634 0.106239 11.075064 16.950438 0.023723 -1.734520 9.187894 -2.521293 7.086859 0.002943 427 C 13.610609 7.935358 0.254501 0.031185 32.582071 0.43750823E+03 0.10331640E+05 9.077978 7.163701 -0.045243 1.998646 0.998866 27.613384 80.309097 0.589662 0.439866 -1.046723 -0.056505 0.021507 -0.029306 0.067188 -0.013458 -0.001074 0.052385 0.003543 0.141608 -0.056607 -0.018574 0.075180 10.405027 13.450806 0.275393 -0.690606 10.247161 -3.816622 7.517115 0.001563 428 C 12.470968 6.470702 17.353361 0.065952 25.196166 0.35288584E+03 0.79168707E+04 7.642331 6.416933 0.093610 2.052713 0.999192 26.357027 75.321474 0.623928 0.437575 -1.045501 0.043589 -0.017267 -0.028667 0.054954 -0.014623 0.021079 0.026980 -0.035978 0.115283 -0.052255 -0.001608 0.053863 8.234516 9.820512 0.068689 -0.181041 8.511231 -2.419945 6.371805 -0.003853 429 C 11.681667 5.445366 17.849639 0.072106 26.080397 0.35445406E+03 0.79784514E+04 7.925605 6.503000 -0.047485 2.019890 0.997328 26.240647 75.656385 0.608203 0.447403 -1.037421 0.019519 -0.057513 -0.005260 0.060963 -0.011500 0.017901 0.021232 0.008985 0.133903 -0.043362 -0.010062 0.053425 8.710026 11.531432 0.337001 -0.425490 8.437701 -2.404572 6.160944 0.001180 430 C 0.312951 6.688219 0.908934 0.552385 23.829270 0.26881056E+03 0.56957062E+04 7.711527 5.901170 -0.158349 2.000261 0.998803 23.344024 67.179374 0.595037 0.485804 -1.007496 0.014530 -0.072287 0.022895 0.077206 0.000863 -0.007668 0.068534 -0.059052 0.253725 -0.072773 -0.047405 0.120178 8.965462 13.592335 0.088781 -0.587308 7.380674 -2.016858 5.923378 -0.001663 431 C 10.774662 4.401118 3.079467 0.102639 27.426924 0.33687589E+03 0.74863313E+04 8.159053 6.282454 0.012117 2.028306 0.999041 26.150802 74.895428 0.627317 0.439359 -1.042225 -0.008373 -0.011931 -0.050762 0.052813 -0.034190 0.009922 0.012187 0.057044 -0.057897 -0.044246 -0.010134 0.054380 9.439950 7.267355 4.609590 0.023667 11.463327 -0.594028 9.589168 -0.000019 432 C 10.252615 3.737185 0.952562 0.096600 26.897514 0.33217900E+03 0.73305400E+04 7.920751 6.155183 0.207211 2.083011 0.999759 26.081573 73.595490 0.648935 0.427702 -1.052912 -0.003093 0.022191 0.042079 0.047672 -0.032236 0.011685 0.022718 0.057410 0.033729 -0.058165 0.020523 0.037641 9.027652 6.551998 4.086106 0.191891 11.458301 -0.522745 9.072656 -0.000804 433 C 9.601787 2.601386 1.419754 -0.184016 34.049667 0.46192991E+03 0.11057083E+05 9.237089 7.250161 -0.010553 1.980653 0.997642 29.830878 87.337275 0.599641 0.426727 -1.054727 -0.012155 0.018358 -0.011634 0.024902 -0.011375 0.000110 0.007382 0.012717 0.005592 -0.016295 0.002877 0.013418 10.544058 7.253394 4.644314 -0.422338 13.382037 -1.151773 10.996745 -0.003456 434 C 10.168146 3.294259 3.621192 -0.202603 34.195560 0.45141231E+03 0.10718799E+05 9.144452 7.076058 0.209974 2.041554 0.999186 29.819605 86.308215 0.620144 0.415950 -1.063919 0.012506 0.008163 -0.000651 0.014949 -0.008069 0.003550 -0.011174 0.020454 0.045054 -0.022969 0.002505 0.020464 10.665823 8.097303 5.658340 0.045340 14.497215 -0.290114 9.402952 -0.003028 435 C 9.503471 2.404335 2.792244 0.169800 33.351657 0.40726715E+03 0.94404273E+04 9.274654 6.924796 -0.320389 1.916574 0.998811 26.303209 75.623708 0.598450 0.441536 -1.046440 -0.033538 -0.024776 0.013273 0.043758 -0.006361 0.003998 -0.022558 -0.002073 -0.085865 -0.038165 0.009683 0.028482 11.232930 8.581480 6.023611 -0.762050 14.834746 -1.807245 10.282563 0.001492 436 C 10.832821 0.178623 4.161098 -0.560075 26.186511 0.43552793E+03 0.10206228E+05 7.347185 6.691809 0.255462 2.040049 0.998628 31.973223 90.674247 0.677883 0.385569 -1.088874 -0.043401 -0.013229 0.005890 0.045753 0.010506 -0.008628 -0.002832 0.050928 -0.002013 -0.027259 -0.003232 0.030491 7.334901 8.492258 0.012293 0.316363 7.269448 0.112871 6.242997 0.009457 437 C 9.340071 0.219985 4.030212 0.463007 25.489205 0.31544728E+03 0.68940224E+04 7.926216 6.263393 -0.007499 2.037450 0.999408 23.692695 67.231778 0.600947 0.466363 -1.027077 0.033379 -0.052883 0.031674 0.070100 0.001290 -0.004642 0.033485 0.007533 0.088376 -0.036130 -0.010753 0.046883 8.865306 9.223576 0.837177 -0.275914 11.330373 -3.203849 6.041969 -0.000545 438 C 8.690628 1.271541 3.341240 -0.343377 47.548876 0.64280854E+03 0.16589633E+05 11.229391 8.401160 -0.186355 1.903480 0.998260 32.558464 96.635499 0.576399 0.411745 -1.072029 0.041584 0.052667 -0.037498 0.076871 0.024168 -0.007106 -0.027263 -0.014881 -0.050795 -0.033620 -0.011483 0.045103 13.336807 13.355915 2.833691 -0.887722 18.135064 -5.382097 8.519442 0.003104 439 C 7.289271 1.346689 3.219443 0.445643 25.887158 0.33629227E+03 0.75041811E+04 8.113366 6.527714 -0.226656 1.953713 0.999378 24.791862 72.214803 0.577674 0.475156 -1.017377 -0.068572 0.003533 -0.001136 0.068672 -0.005854 -0.005826 0.014689 -0.026601 0.044492 -0.022196 -0.004912 0.027108 9.018370 9.641026 0.618189 -0.319359 11.082632 -3.101450 6.331451 -0.000890 440 C 6.589978 2.538462 2.608640 -0.566343 29.992388 0.51190781E+03 0.12563339E+05 8.203103 7.307627 -0.129042 1.916509 0.996299 33.499161 99.082150 0.637970 0.391194 -1.078661 -0.001204 -0.033746 0.023658 0.041231 -0.009268 0.012033 -0.024991 -0.003224 -0.030013 -0.028700 -0.003401 0.032102 8.746901 6.949007 -1.267819 0.314542 10.573249 -1.310940 8.718446 0.009076 441 C 7.200648 5.591107 17.536966 0.549975 23.865560 0.26591990E+03 0.56039208E+04 7.656848 5.834873 -0.045638 2.037498 0.999482 23.027260 65.500955 0.605371 0.480113 -1.013232 0.008990 0.060281 -0.042378 0.074233 0.014452 0.040069 0.053515 -0.046277 0.252218 -0.075276 -0.041513 0.116790 8.801803 13.040846 -0.826510 -1.089797 7.633261 -1.856614 5.731302 0.001079 442 C 6.630135 8.003887 0.069079 0.034854 32.294559 0.42498924E+03 0.99422531E+04 8.972870 7.027347 0.089315 2.045641 0.999232 27.123927 77.972450 0.600846 0.435749 -1.051421 -0.055787 -0.025085 0.022199 0.065072 0.021132 0.024606 0.046861 0.027890 0.160482 -0.062449 -0.020387 0.082836 10.237248 13.132787 -1.077422 -1.210983 10.621305 -3.271140 6.957651 -0.001454 443 C 4.751043 7.071270 0.992556 0.065313 26.702933 0.36633790E+03 0.83321013E+04 8.116078 6.660965 -0.181354 1.970116 0.997069 26.793382 78.199694 0.592939 0.454176 -1.031312 0.027568 0.042781 -0.019467 0.054490 0.020894 0.005411 0.020307 0.029288 0.122671 -0.048763 0.000646 0.048116 8.972837 11.774631 -0.919702 -0.945676 8.597219 -2.094570 6.546661 -0.001326 444 C 5.483570 5.937755 1.323407 0.055719 25.330375 0.35654169E+03 0.80091171E+04 7.617566 6.414271 0.162500 2.071588 0.999250 26.444456 75.299523 0.630110 0.432729 -1.049778 0.042360 0.002908 0.006411 0.042941 0.025500 0.001288 0.018446 -0.026324 0.124051 -0.050202 0.001488 0.048715 8.188191 9.808226 -0.716073 -0.998541 8.512460 -1.888126 6.243887 0.004382 445 C 7.364047 6.874630 0.416292 0.092784 33.251811 0.43103843E+03 0.10127355E+05 9.252339 7.136624 -0.292966 1.925459 0.998577 26.933366 77.789671 0.588336 0.443099 -1.046218 -0.038044 -0.029284 0.023758 0.053566 0.022681 0.031235 0.062919 -0.014132 0.221748 -0.064070 -0.048697 0.112768 10.773641 16.448999 -1.633499 -1.076672 9.440655 -2.042658 6.431269 -0.003903 446 C 8.831872 6.671802 0.129069 0.561253 23.913738 0.27018713E+03 0.57463566E+04 7.771495 5.920713 -0.383047 1.914341 0.998899 23.863456 69.359948 0.591921 0.486536 -1.004634 0.053170 0.003469 0.002884 0.053361 0.022288 -0.009168 -0.074048 -0.114846 -0.029313 -0.060031 -0.052021 0.112053 9.082898 13.001523 0.040656 1.426022 5.687504 1.966616 8.559668 0.000099 447 C 3.994975 7.949746 15.757274 0.112843 26.799344 0.34096622E+03 0.75956303E+04 8.045583 6.338927 0.010587 2.033562 0.998355 25.993114 74.390213 0.622160 0.441928 -1.041324 -0.014324 0.010914 0.047844 0.051121 0.030056 -0.008616 0.017568 0.046966 -0.043674 -0.043907 -0.001513 0.045421 9.126595 7.096946 -4.148799 0.177318 10.450660 -0.962882 9.832180 0.000831 448 C 3.303990 8.836196 17.756928 0.076253 27.557878 0.33870398E+03 0.75067000E+04 8.015053 6.189543 0.254181 2.088873 0.999832 26.453443 74.666373 0.651552 0.424159 -1.055705 0.001121 -0.019722 -0.041216 0.045706 0.028290 -0.007939 0.022046 0.032547 0.038314 -0.047831 0.019360 0.028470 9.164793 6.693333 -4.150549 0.022067 11.248452 -0.770189 9.552596 -0.000045 449 C 3.393998 8.988414 15.059213 -0.187871 33.430524 0.45061622E+03 0.10704758E+05 9.045644 7.100186 0.119176 2.018341 0.998534 29.664382 86.130077 0.614571 0.419531 -1.060691 0.008220 -0.008633 0.003173 0.012336 0.015479 -0.004190 -0.011359 0.020631 0.030471 -0.025599 0.003940 0.021659 10.373200 8.057636 -5.300202 0.179141 13.376514 -0.668442 9.685448 0.003710 450 C 2.672548 9.900944 17.095224 -0.183219 33.950157 0.46020307E+03 0.11024194E+05 9.265437 7.268349 -0.091032 1.954519 0.997499 29.981454 88.301525 0.593958 0.430480 -1.050630 -0.010882 -0.019214 0.011366 0.024835 0.009780 0.000080 0.010101 0.022130 -0.053576 -0.023240 -0.000799 0.024040 10.567446 7.237703 -4.418269 0.701225 12.563222 -1.690500 11.901414 0.003626 451 C 2.675318 9.956072 15.733641 0.173335 32.398611 0.39538628E+03 0.91015818E+04 9.089678 6.818933 -0.294032 1.925892 0.998847 26.131801 74.981670 0.603349 0.441004 -1.046280 -0.030704 0.023536 -0.022233 0.044620 0.008903 -0.004238 -0.023695 0.000858 -0.059449 -0.033035 0.004903 0.028131 10.909623 8.347633 -5.552408 1.051251 13.664508 -2.214189 10.716727 -0.001595 452 C 4.012977 12.061593 14.195726 -0.557725 26.039753 0.43031491E+03 0.10048582E+05 7.309282 6.643347 0.318453 2.060519 0.998869 31.814378 89.913631 0.681976 0.384608 -1.090114 -0.043326 0.008878 -0.010999 0.045573 -0.009038 0.009556 -0.000992 0.048025 0.001016 -0.025849 -0.002873 0.028722 7.300414 8.614166 -0.039370 -0.370084 7.095914 -0.019062 6.191163 -0.007926 453 C 2.520227 12.023377 14.315705 0.462777 25.677751 0.31456269E+03 0.68596384E+04 7.933586 6.232353 0.053725 2.058617 0.999249 23.526625 66.363671 0.606574 0.463050 -1.030443 0.032719 0.048692 -0.041015 0.071580 -0.001602 0.007798 0.037403 0.007519 0.087315 -0.039818 -0.010466 0.050285 8.883730 9.305933 -0.789032 0.268018 10.877387 -3.593264 6.467869 0.000581 454 C 1.863860 11.016152 15.042852 -0.336820 46.591071 0.62900036E+03 0.16128381E+05 11.050308 8.290605 -0.067318 1.943694 0.998732 32.156810 94.807664 0.582926 0.409782 -1.074442 0.039376 -0.054062 0.034976 0.075475 -0.023958 0.012881 -0.029109 -0.008560 -0.013402 -0.030336 -0.015334 0.045669 13.044116 12.915068 -2.282863 1.276907 16.734519 -6.220996 9.482760 -0.002856 455 C 0.455579 10.930355 15.141017 0.453002 26.003100 0.33449998E+03 0.74499158E+04 8.138101 6.512606 -0.227851 1.955088 0.999407 24.634429 71.552407 0.578370 0.475494 -1.017785 -0.064792 -0.012577 -0.012251 0.067128 0.006164 0.005512 0.015001 -0.021292 0.071968 -0.024350 -0.007666 0.032016 9.090244 9.511334 -0.630601 0.571133 11.066404 -3.525460 6.692995 0.000201 456 C 13.596762 9.771087 15.793631 -0.561468 29.306932 0.49322325E+03 0.11994068E+05 8.055015 7.141204 -0.126146 1.922889 0.996045 33.126536 97.565157 0.649610 0.387731 -1.080945 -0.003674 0.026039 -0.022730 0.034759 0.004178 -0.017171 -0.028674 -0.002611 -0.026194 -0.034576 0.000062 0.034514 8.615230 6.736206 1.125104 -0.329059 10.495600 -1.150745 8.613885 -0.008829 457 C 11.846451 8.161661 4.022940 0.586474 22.421306 0.25322521E+03 0.53165897E+04 7.537550 5.789328 -0.359237 1.932765 0.998941 23.486433 68.562709 0.587759 0.496342 -0.996331 -0.056917 0.009011 0.006826 0.058028 0.008932 -0.014768 -0.077096 -0.106200 0.012123 -0.061626 -0.048087 0.109713 8.784325 12.591656 -0.055671 0.257798 5.950947 2.228617 7.810373 0.000518 458 C 13.607840 5.919885 5.224551 0.557987 23.690628 0.26373050E+03 0.55619418E+04 7.688470 5.851082 -0.106328 2.021191 0.999073 23.136323 66.443977 0.596619 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0.36755232E+03 0.83613541E+04 8.080062 6.667460 -0.165989 1.977043 0.996940 26.684670 77.729317 0.593630 0.453558 -1.032315 -0.024187 -0.046185 0.017255 0.054916 0.020080 -0.004066 0.022844 0.024352 0.132098 -0.050627 0.000380 0.050247 8.940850 11.943147 -0.461484 -0.170475 8.455445 -2.248210 6.423958 -0.001045 462 C 1.390279 9.246399 3.272161 0.060400 25.372485 0.36136579E+03 0.81462494E+04 7.643575 6.468687 0.059215 2.038011 0.999021 26.514035 75.675207 0.625718 0.434227 -1.048685 -0.042581 -0.007396 -0.015155 0.045799 0.018589 -0.005482 0.019038 -0.029131 0.119270 -0.045665 -0.001078 0.046743 8.240081 9.985297 -0.238790 -0.442982 8.482581 -2.112782 6.252364 0.003977 463 C 9.871811 10.921014 2.052372 0.107980 26.361464 0.33217543E+03 0.73504052E+04 7.930220 6.235939 0.136791 2.072850 0.999076 25.894235 73.819081 0.630514 0.439003 -1.043229 0.011069 0.016130 0.047585 0.051449 -0.026737 0.008456 0.017654 0.041429 -0.048056 -0.041093 -0.000739 0.041833 8.989068 7.167037 4.150994 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0.577936 2.254022 0.994960 26.817783 69.749628 0.712435 0.362908 -1.137051 0.025331 -0.001032 -0.013578 0.028759 -0.013099 0.019636 0.080712 0.151676 0.076633 -0.132576 0.054886 0.077690 9.964137 16.853936 0.670172 -1.554359 5.631897 -0.031016 7.406576 0.020672 614 O 0.624518 5.027691 5.486324 -0.543728 38.389137 0.56170096E+03 0.13709841E+05 9.132644 7.395292 0.217222 2.096301 0.998774 28.550578 76.677620 0.687293 0.365121 -1.129375 -0.029148 0.027452 0.007080 0.040661 -0.043017 0.026403 0.019787 0.074867 -0.026835 -0.067386 0.002154 0.065232 10.556031 15.708369 -5.034450 1.242971 9.536712 -1.749561 6.423011 0.070658 615 O 11.975232 15.994207 0.096347 -0.479127 36.094101 0.52063440E+03 0.12428237E+05 8.731862 7.088009 0.183882 2.116699 0.997077 26.999843 70.956484 0.709059 0.361865 -1.135581 -0.027043 -0.040228 0.010831 0.049668 0.056934 -0.026980 -0.004011 -0.008516 0.001527 -0.062275 -0.001955 0.064231 9.955869 9.134662 4.199588 -2.666649 13.159983 -3.374247 7.572962 0.066835 616 O 0.389112 14.744581 0.948927 -0.494282 40.938052 0.59521090E+03 0.14731512E+05 9.628232 7.666437 -0.083689 2.021844 0.995573 27.934363 75.409477 0.668316 0.370295 -1.126037 -0.018883 -0.033881 0.022734 0.044959 0.041371 -0.009328 -0.025523 -0.055913 -0.027527 -0.045817 -0.018567 0.064385 11.387594 8.441720 3.752598 -2.890551 15.906956 -5.067498 9.814107 0.065555 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.962758 The total net atomic charge of the unit cell is -0.000005 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 138062 The rms potential error without charges in kcal/mol is= 7.57395 The rms potential error with partial charges in kcal/mol is= 0.79616 The RRMSE value at monopole order= 0.10512 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.78651 The RRMSE value at monopole order with cloud penetration is= 0.10384 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.41403 The RRMSE value at dipole order= 0.05467 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.40537 The RRMSE value at dipole order with cloud penetration= 0.05352 ****************************************************** 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.