126 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.987500 0.000000 0.000000 }, { -2.329174 15.583194 0.000000 }, { 2.329174 7.791597 13.495442 }] Cu 2.988528 7.500893 1.326467 0.823094 Cu 5.317700 5.189905 6.336245 0.791015 Cu 0.659364 10.683994 5.832730 0.825359 Cu 3.998972 15.873898 12.168975 0.823061 Cu 1.669800 18.184886 7.159197 0.791064 Cu 6.328136 12.690797 7.662712 0.825285 H 5.440933 7.530579 3.836754 0.143510 H 5.912589 6.424951 2.825946 0.143787 H -0.528490 8.696981 1.875866 0.107826 H 0.169559 10.494502 0.630237 0.118425 H 2.215038 19.919997 12.539965 0.114637 H 0.214516 20.046221 11.379357 0.100763 H 5.534101 18.529197 11.742384 0.134866 H 0.782601 7.349034 5.055393 0.143688 H 1.254258 7.026462 6.518298 0.144512 H 1.800680 5.067655 5.025703 0.107634 H 2.498732 3.090147 4.091818 0.118346 H -0.114134 16.483123 3.469678 0.113949 H 4.872846 15.414896 3.940669 0.101761 H 3.204930 16.487798 5.072937 0.135388 H 3.111766 8.495178 4.603295 0.143830 H 3.583422 9.923378 4.151198 0.144417 H 4.129846 9.610156 6.593873 0.106930 H 4.827899 9.790142 8.773387 0.118611 H 4.544208 10.346462 10.981241 0.114535 H 2.543687 11.288466 11.670858 0.101834 H 0.875769 11.732587 10.175563 0.134935 H 1.546567 15.844212 9.658688 0.143537 H 1.074911 16.949840 10.669496 0.143809 H 7.515990 14.677810 11.619576 0.107834 H 6.817941 12.880289 12.865205 0.118431 H 4.772462 3.454794 0.955477 0.114673 H 6.772984 3.328570 2.116085 0.100781 H 1.453399 4.845594 1.753058 0.134877 H 6.204899 16.025757 8.440049 0.143690 H 5.733242 16.348329 6.977144 0.144511 H 5.186820 18.307136 8.469739 0.107645 H 4.488768 20.284644 9.403624 0.118360 H 7.101634 6.891668 10.025764 0.113956 H 2.114654 7.959895 9.554773 0.101767 H 3.782570 6.886993 8.422505 0.135386 H 3.875734 14.879613 8.892147 0.143787 H 3.404078 13.451413 9.344244 0.144367 H 2.857654 13.764635 6.901569 0.106915 H 2.159601 13.584649 4.722055 0.118588 H 2.443292 13.028329 2.514201 0.114487 H 4.443813 12.086325 1.824584 0.101798 H -0.875769 11.642204 3.319879 0.134907 C 3.986835 6.118975 3.482769 0.638853 C 5.164926 6.984777 3.084923 -0.259581 C 5.610727 8.679216 1.494755 0.103036 C 5.344502 9.601585 0.417819 -0.070726 C -0.627715 10.539148 0.155063 -0.119430 C 1.535854 19.308279 12.707173 -0.131518 C 0.340292 19.370923 12.007300 -0.045683 C 6.327183 18.457436 12.222417 -0.233681 C 6.477415 17.415856 13.155222 0.321443 C 6.316003 7.748276 6.454870 0.638496 C 0.506595 6.970830 5.903986 -0.260821 C 0.952398 4.746485 5.231643 0.099457 C 7.673675 3.352646 4.971316 -0.067021 C 1.701458 2.656311 4.290741 -0.119367 C -0.793319 16.933789 3.915837 -0.127157 C 4.998620 16.296359 4.211523 -0.047185 C 3.998011 16.939399 4.895067 -0.232572 C 4.148242 18.268022 5.330700 0.316294 C 1.657666 9.507540 3.557803 0.639355 C 2.835760 9.419184 4.506533 -0.260635 C 3.281564 9.949090 6.769044 0.105659 C 3.015341 10.420560 8.106307 -0.071277 C 4.030626 10.179332 9.049639 -0.119652 C 3.865023 10.507514 10.367873 -0.129606 C 2.669461 11.082300 10.772062 -0.047544 C 1.668851 11.352746 9.873400 -0.232650 C 1.819081 11.065704 8.504963 0.320540 C 3.000665 17.255816 10.012673 0.638877 C 1.822574 16.390014 10.410519 -0.259583 C 1.376773 14.695575 12.000687 0.103030 C 1.642998 13.773206 13.077623 -0.070716 C 7.615215 12.835643 13.340379 -0.119433 C 5.451646 4.066512 0.788269 -0.131522 C 6.647208 4.003868 1.488142 -0.045671 C 0.660317 4.917355 1.273025 -0.233676 C 0.510085 5.958935 0.340220 0.321442 C 0.671497 15.626515 7.040572 0.638475 C -0.506595 16.403961 7.591456 -0.260831 C 6.035102 18.628306 8.263799 0.099455 C -0.686175 20.022145 8.524126 -0.067015 C 5.286042 20.718480 9.204701 -0.119358 C 7.780819 6.441002 9.579605 -0.127158 C 1.988880 7.078432 9.283919 -0.047200 C 2.989489 6.435392 8.600375 -0.232570 C 2.839258 5.106769 8.164742 0.316303 C 5.329834 13.867251 9.937639 0.639332 C 4.151740 13.955607 8.988909 -0.260627 C 3.705936 13.425701 6.726398 0.105626 C 3.972159 12.954231 5.389135 -0.071296 C 2.956874 13.195459 4.445803 -0.119671 C 3.122477 12.867277 3.127569 -0.129626 C 4.318039 12.292491 2.723380 -0.047571 C 5.318649 12.022045 3.622042 -0.232681 C 5.168419 12.309087 4.990479 0.320521 N 4.774324 7.841931 1.964666 -0.232803 N 7.103495 5.572083 5.721797 -0.224825 N 2.445159 9.960778 5.808978 -0.233887 N 2.213176 15.532860 11.530776 -0.232788 N -0.115995 17.802708 7.773645 -0.224812 N 4.542341 13.414013 7.686464 -0.233890 O 2.931023 6.234914 2.791262 -0.554781 O 4.090949 5.359995 4.448368 -0.569180 O 5.526417 16.482033 13.294900 -0.533993 O 5.260192 7.091444 6.700217 -0.549297 O 6.420116 8.963999 6.629366 -0.571420 O 3.197243 18.855898 6.069575 -0.511480 O 0.601855 10.048433 4.003963 -0.553740 O 1.761779 9.050797 2.417708 -0.571220 O 0.868081 11.411651 7.626409 -0.533867 O 4.056477 17.139877 10.704180 -0.554759 O 2.896551 18.014796 9.047074 -0.569172 O 1.461083 6.892758 0.200542 -0.533994 O 1.727308 16.283347 6.795225 -0.549288 O 0.567384 14.410792 6.866076 -0.571392 O 3.790257 4.518893 7.425867 -0.511478 O 6.385645 13.326358 9.491479 -0.553801 O 5.225721 14.323994 11.077734 -0.571296 O 6.119419 11.963140 5.869033 -0.533890 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 2.988528 7.500893 1.326467 0.823094 59.041377 0.10392699E+04 0.28349190E+05 12.913482 11.041289 1.227728 2.312529 0.996658 41.131624 101.595558 0.510448 0.439888 -1.124948 -0.130935 0.021504 -0.012370 0.133265 0.026324 0.017497 -0.086860 -0.003677 0.058859 -0.094082 0.000165 0.093916 14.606157 16.301805 1.451907 2.834110 10.087664 -1.219846 17.429002 0.631801 2 Cu 5.317700 5.189905 6.336245 0.791015 61.030354 0.10829130E+04 0.29876494E+05 13.245890 11.308323 1.151351 2.281257 0.996739 41.773783 104.125924 0.501344 0.442827 -1.121895 -0.129878 -0.020758 -0.013994 0.132268 0.003778 -0.028134 0.029447 -0.104594 -0.216440 -0.088507 -0.005108 0.093616 15.001174 16.745434 1.793092 -2.756061 17.114009 -2.668428 11.144080 0.010979 3 Cu 0.659364 10.683994 5.832730 0.825359 58.920028 0.10366821E+04 0.28259543E+05 12.894391 11.026369 1.231047 2.314088 0.996694 41.089396 101.440167 0.510900 0.439795 -1.125065 -0.130812 0.000574 0.025309 0.133239 -0.028357 0.013926 0.055486 0.049867 0.223306 -0.093924 -0.000341 0.094265 14.583158 16.273943 -3.171172 -0.157726 14.516580 3.780280 12.958952 -0.638387 4 Cu 3.998972 15.873898 12.168975 0.823061 59.043053 0.10393066E+04 0.28350442E+05 12.913696 11.041462 1.227642 2.312500 0.996657 41.132314 101.597706 0.510445 0.439887 -1.124949 0.130957 -0.021524 0.012355 0.133288 0.026315 0.017486 -0.086842 -0.003695 0.058861 -0.094054 0.000151 0.093903 14.606407 16.302081 1.451917 2.834110 10.087847 -1.219863 17.429293 -0.631583 5 Cu 1.669800 18.184886 7.159197 0.791064 61.026095 0.10828212E+04 0.29873373E+05 13.245446 11.307975 1.151435 2.281296 0.996739 41.771974 104.120862 0.501342 0.442837 -1.121886 0.129888 0.020773 0.013977 0.132279 0.003789 -0.028212 0.029466 -0.104629 -0.216811 -0.088662 -0.005033 0.093695 15.000646 16.744829 1.793017 -2.755938 17.113393 -2.668320 11.143715 -0.010623 6 Cu 6.328136 12.690797 7.662712 0.825285 58.924964 0.10367867E+04 0.28263355E+05 12.895638 11.027351 1.230705 2.313956 0.996695 41.090044 101.446425 0.510843 0.439829 -1.125033 0.130825 -0.000537 -0.025324 0.133255 -0.028469 0.013960 0.055570 0.050015 0.223478 -0.094116 -0.000241 0.094357 14.584649 16.275588 -3.171575 -0.157713 14.518066 3.780800 12.960293 0.638737 7 H 5.440933 7.530579 3.836754 0.143510 0.822221 0.61537850E+01 0.57573543E+02 1.553129 1.531352 -1.044425 2.402921 0.995189 3.528664 10.209324 0.458127 1.429023 -0.677709 0.009955 0.021766 0.020672 0.031626 0.000649 0.003291 0.003554 -0.014696 0.010020 -0.009843 0.001238 0.008605 1.562120 1.388187 0.060458 0.163301 1.452073 0.247523 1.846102 0.000605 8 H 5.912589 6.424951 2.825946 0.143787 0.863323 0.65857879E+01 0.62808147E+02 1.612006 1.589386 -1.227208 2.308993 0.993911 3.689552 10.855854 0.446494 1.438408 -0.675105 0.022476 -0.012471 -0.009362 0.027356 -0.001921 -0.000184 -0.005214 0.001453 -0.001597 -0.006031 0.000924 0.005106 1.618418 1.776104 -0.349405 -0.199182 1.578609 0.125476 1.500540 0.000404 9 H -0.528490 8.696981 1.875866 0.107826 0.869517 0.62967408E+01 0.59440608E+02 1.616669 1.552929 -1.244888 2.292046 0.994323 3.776981 11.092423 0.451772 1.436213 -0.674691 0.034791 -0.003876 0.018923 0.039794 -0.001993 0.002619 -0.008431 -0.005426 0.002802 -0.006969 -0.003831 0.010800 1.651117 2.035583 0.091911 0.308904 1.367409 -0.034007 1.550357 0.003364 10 H 0.169559 10.494502 0.630237 0.118425 1.022494 0.74678904E+01 0.72728183E+02 1.733339 1.642457 -1.084656 2.369941 0.996748 3.594034 10.326548 0.464280 1.354632 -0.692528 0.036607 0.004570 0.019207 0.041592 0.012438 0.005836 -0.007264 0.015050 -0.018872 -0.018405 0.000615 0.017791 1.769639 2.093754 -0.007732 0.402863 1.425111 -0.056317 1.790054 0.000086 11 H 2.215038 19.919997 12.539965 0.114637 1.017295 0.71671494E+01 0.66987909E+02 1.542709 1.469238 -0.721179 2.534168 0.999887 3.061506 7.791772 0.580212 1.129455 -0.747425 0.027818 0.022280 -0.008242 0.036581 0.007942 0.007905 -0.014979 0.010747 -0.013184 -0.022896 0.011109 0.011788 1.553522 1.695578 0.377886 -0.124147 1.603925 -0.143725 1.361063 0.000027 12 H 0.214516 20.046221 11.379357 0.100763 1.139836 0.80581037E+01 0.79418301E+02 1.807256 1.660203 -1.181295 2.312821 0.994804 3.661202 10.340491 0.484504 1.282688 -0.707031 -0.001682 0.027449 -0.024935 0.037122 0.008468 0.002865 -0.011638 0.003612 -0.020655 -0.017414 0.003535 0.013878 1.885457 1.448938 -0.103411 0.158137 2.033660 -0.701663 2.173775 0.000161 13 H 5.534101 18.529197 11.742384 0.134866 1.007006 0.72830164E+01 0.70645066E+02 1.724964 1.627707 -1.284774 2.278397 0.995136 3.629767 10.486002 0.462875 1.364182 -0.689743 -0.028889 0.004837 -0.018233 0.034503 -0.002657 0.003198 -0.010859 0.002909 -0.011513 -0.012796 0.001344 0.011453 1.759373 2.115804 0.037726 0.449737 1.411277 -0.069696 1.751040 -0.000065 14 H 0.782601 7.349034 5.055393 0.143688 0.822898 0.61579373E+01 0.57600820E+02 1.551516 1.529855 -1.035450 2.406394 0.995386 3.525005 10.185413 0.459427 1.425267 -0.678406 0.009753 0.006858 -0.029172 0.031514 0.002601 -0.002262 -0.000889 -0.009724 0.024937 -0.009887 0.001095 0.008792 1.560456 1.386960 0.111002 -0.133832 1.531502 -0.293777 1.762906 0.000068 15 H 1.254258 7.026462 6.518298 0.144512 0.860556 0.65612141E+01 0.62534547E+02 1.610750 1.588229 -1.233126 2.307168 0.993769 3.686744 10.855080 0.445756 1.441695 -0.674513 0.022080 -0.001909 0.015470 0.027028 0.000789 0.001751 0.002703 -0.002659 -0.015091 -0.006093 0.001071 0.005021 1.617126 1.774645 0.002236 0.401557 1.410407 -0.028858 1.666326 0.000015 16 H 1.800680 5.067655 5.025703 0.107634 0.872863 0.63254688E+01 0.59763876E+02 1.618699 1.554720 -1.237440 2.293905 0.994395 3.781906 11.102071 0.452394 1.432990 -0.675250 0.034871 0.018382 -0.006246 0.039911 0.003300 0.000456 0.004884 -0.011753 -0.015898 -0.006953 -0.003891 0.010844 1.653271 2.038652 0.221935 -0.234624 1.535827 -0.062336 1.385333 0.000099 17 H 2.498732 3.090147 4.091818 0.118346 1.020308 0.74468619E+01 0.72452367E+02 1.729051 1.638767 -1.074904 2.374334 0.996914 3.586651 10.291044 0.465516 1.352361 -0.693009 0.036970 0.014605 -0.013425 0.041956 -0.001272 -0.013688 0.004393 0.010107 -0.033548 -0.018396 0.000609 0.017788 1.765089 2.087718 0.351023 -0.193815 1.743143 -0.129257 1.464405 -0.000010 18 H -0.114134 16.483123 3.469678 0.113949 1.020042 0.71869542E+01 0.67194282E+02 1.542650 1.468928 -0.719192 2.533739 0.999880 3.065382 7.793362 0.581877 1.125868 -0.748299 0.028186 -0.018233 -0.015512 0.036980 0.002766 -0.010822 0.008210 -0.001266 -0.049519 -0.022999 0.011070 0.011930 1.553548 1.695871 -0.297066 -0.265658 1.546111 0.177347 1.418660 -0.000001 19 H 4.872846 15.414896 3.940669 0.101761 1.132268 0.79947656E+01 0.78636193E+02 1.799390 1.653850 -1.171837 2.318019 0.995020 3.647526 10.290440 0.485369 1.282973 -0.707015 -0.002006 -0.035554 -0.011369 0.037381 -0.001900 -0.008777 0.009410 -0.000219 -0.031477 -0.017272 0.003343 0.013929 1.876747 1.443677 0.187198 0.010378 2.730923 0.287901 1.455641 -0.000021 20 H 3.204930 16.487798 5.072937 0.135388 1.004868 0.72632493E+01 0.70401525E+02 1.722199 1.625274 -1.278307 2.281498 0.995228 3.624408 10.464754 0.463342 1.363809 -0.689829 -0.029098 -0.018545 0.004712 0.034825 0.003945 0.000915 0.007379 -0.003287 -0.029828 -0.012773 0.001355 0.011418 1.756486 2.111963 0.369636 -0.256845 1.723646 -0.111985 1.433848 -0.000010 21 H 3.111766 8.495178 4.603295 0.143830 0.820627 0.61385551E+01 0.57396357E+02 1.551387 1.529696 -1.045692 2.402913 0.995239 3.524141 10.193661 0.458260 1.429472 -0.677646 0.009962 -0.028717 0.008567 0.031580 -0.003106 -0.001083 -0.002808 -0.016098 0.005711 -0.009799 0.001133 0.008666 1.560336 1.386791 -0.171411 -0.029250 1.959392 0.046708 1.334826 -0.000650 22 H 3.583422 9.923378 4.151198 0.144417 0.861334 0.65669423E+01 0.62588656E+02 1.610178 1.587651 -1.227063 2.309533 0.993844 3.685316 10.842828 0.446473 1.439389 -0.674935 0.022343 0.014547 -0.006185 0.027369 0.001075 -0.001538 0.002637 0.006311 0.012710 -0.006241 0.000956 0.005285 1.616554 1.773980 0.346511 -0.202634 1.626816 -0.096329 1.448865 -0.000401 23 H 4.129846 9.610156 6.593873 0.106930 0.872625 0.63219549E+01 0.59718975E+02 1.618186 1.554145 -1.236505 2.294442 0.994468 3.780068 11.093523 0.452566 1.432726 -0.675320 0.035190 -0.014470 -0.012825 0.040152 -0.001270 -0.002930 0.003609 0.002860 0.028045 -0.007019 -0.003829 0.010848 1.652745 2.038317 -0.314336 -0.075205 1.476399 0.096421 1.443519 -0.003449 24 H 4.827899 9.790142 8.773387 0.118611 1.021176 0.74553932E+01 0.72568928E+02 1.731281 1.640642 -1.088547 2.368572 0.996667 3.589809 10.308422 0.464769 1.353906 -0.692690 0.036640 -0.018983 -0.005724 0.041660 -0.011202 0.007838 0.002807 0.022847 0.004440 -0.018391 0.000637 0.017754 1.767459 2.090967 -0.344369 -0.207720 1.648108 0.185818 1.563303 -0.000053 25 H 4.544208 10.346462 10.981241 0.114535 1.020130 0.71892163E+01 0.67226428E+02 1.543075 1.469434 -0.720735 2.533083 0.999885 3.066719 7.799562 0.581565 1.126288 -0.748166 0.027886 -0.004153 0.023446 0.036669 -0.010908 0.003114 0.006891 0.024993 0.028911 -0.023144 0.011050 0.012094 1.553936 1.696155 -0.081495 0.389848 1.297429 -0.033390 1.668223 0.000022 26 H 2.543687 11.288466 11.670858 0.101834 1.132097 0.79938882E+01 0.78632660E+02 1.799877 1.654265 -1.172421 2.317657 0.995052 3.648611 10.296937 0.485041 1.283758 -0.706842 -0.001708 0.008116 0.036281 0.037217 -0.006657 0.005862 0.002088 0.019939 0.028759 -0.017310 0.003495 0.013816 1.877292 1.444118 -0.084677 -0.167383 1.525552 0.408434 2.662205 -0.000125 27 H 0.875769 11.732587 10.175563 0.134935 1.006030 0.72724822E+01 0.70502534E+02 1.722307 1.625337 -1.273577 2.283062 0.995297 3.625925 10.464716 0.463819 1.362183 -0.690141 -0.028944 0.013228 0.013789 0.034682 -0.001412 -0.003692 0.003570 0.015509 0.026358 -0.012780 0.001500 0.011279 1.756607 2.112120 -0.407324 -0.191775 1.603352 0.181551 1.554350 0.000084 28 H 1.546567 15.844212 9.658688 0.143537 0.822158 0.61531939E+01 0.57566770E+02 1.553070 1.531295 -1.044486 2.402915 0.995190 3.528501 10.208823 0.458127 1.429054 -0.677704 -0.009956 -0.021773 -0.020674 0.031632 0.000649 0.003290 0.003555 -0.014694 0.010014 -0.009841 0.001235 0.008606 1.562060 1.388137 0.060454 0.163289 1.452021 0.247510 1.846021 -0.000600 29 H 1.074911 16.949840 10.669496 0.143809 0.863336 0.65859262E+01 0.62809835E+02 1.612021 1.589400 -1.227254 2.308971 0.993910 3.689590 10.856020 0.446493 1.438403 -0.675105 -0.022477 0.012467 0.009362 0.027355 -0.001920 -0.000184 -0.005214 0.001456 -0.001598 -0.006031 0.000925 0.005105 1.618433 1.776124 -0.349411 -0.199185 1.578623 0.125476 1.500552 -0.000401 30 H 7.515990 14.677810 11.619576 0.107834 0.869475 0.62963607E+01 0.59436217E+02 1.616631 1.552895 -1.244922 2.292042 0.994323 3.776881 11.092112 0.451771 1.436236 -0.674688 -0.034796 0.003872 -0.018925 0.039799 -0.001993 0.002619 -0.008430 -0.005426 0.002806 -0.006968 -0.003831 0.010799 1.651077 2.035528 0.091908 0.308892 1.367381 -0.034005 1.550321 -0.003359 31 H 6.817941 12.880289 12.865205 0.118431 1.022490 0.74678707E+01 0.72728129E+02 1.733353 1.642469 -1.084743 2.369907 0.996747 3.594049 10.326687 0.464271 1.354655 -0.692524 -0.036610 -0.004567 -0.019208 0.041595 0.012438 0.005836 -0.007264 0.015051 -0.018866 -0.018406 0.000615 0.017791 1.769654 2.093772 -0.007732 0.402868 1.425121 -0.056317 1.790069 -0.000074 32 H 4.772462 3.454794 0.955477 0.114673 1.017266 0.71669032E+01 0.66985011E+02 1.542671 1.469204 -0.721168 2.534176 0.999887 3.061466 7.791627 0.580224 1.129442 -0.747427 -0.027820 -0.022276 0.008247 0.036581 0.007942 0.007904 -0.014979 0.010746 -0.013183 -0.022896 0.011108 0.011787 1.553482 1.695531 0.377868 -0.124141 1.603883 -0.143718 1.361032 0.000007 33 H 6.772984 3.328570 2.116085 0.100781 1.139837 0.80581094E+01 0.79418347E+02 1.807249 1.660198 -1.181302 2.312819 0.994804 3.661198 10.340469 0.484507 1.282679 -0.707033 0.001680 -0.027446 0.024938 0.037122 0.008468 0.002864 -0.011637 0.003613 -0.020656 -0.017412 0.003534 0.013878 1.885450 1.448934 -0.103411 0.158136 2.033651 -0.701657 2.173765 -0.000148 34 H 1.453399 4.845594 1.753058 0.134877 1.006971 0.72827173E+01 0.70641568E+02 1.724940 1.627685 -1.284818 2.278386 0.995136 3.629703 10.485835 0.462871 1.364202 -0.689739 0.028891 -0.004834 0.018238 0.034507 -0.002658 0.003197 -0.010859 0.002913 -0.011512 -0.012797 0.001344 0.011453 1.759348 2.115770 0.037725 0.449726 1.411259 -0.069694 1.751014 0.000074 35 H 6.204899 16.025757 8.440049 0.143690 0.822870 0.61576660E+01 0.57597705E+02 1.551490 1.529830 -1.035458 2.406399 0.995386 3.524933 10.185187 0.459426 1.425284 -0.678403 -0.009756 -0.006870 0.029167 0.031513 0.002602 -0.002262 -0.000890 -0.009730 0.024931 -0.009889 0.001098 0.008791 1.560429 1.386938 0.111000 -0.133829 1.531477 -0.293770 1.762873 -0.000061 36 H 5.733242 16.348329 6.977144 0.144511 0.860510 0.65607679E+01 0.62529277E+02 1.610704 1.588186 -1.233111 2.307187 0.993768 3.686616 10.854640 0.445757 1.441715 -0.674510 -0.022081 0.001899 -0.015470 0.027028 0.000791 0.001752 0.002704 -0.002663 -0.015093 -0.006094 0.001069 0.005025 1.617079 1.774590 0.002237 0.401538 1.410370 -0.028856 1.666277 -0.000009 37 H 5.186820 18.307136 8.469739 0.107645 0.872858 0.63254254E+01 0.59763391E+02 1.618694 1.554716 -1.237448 2.293903 0.994395 3.781894 11.102046 0.452394 1.432992 -0.675250 -0.034869 -0.018381 0.006242 0.039908 0.003301 0.000456 0.004884 -0.011753 -0.015902 -0.006955 -0.003891 0.010846 1.653266 2.038645 0.221935 -0.234622 1.535823 -0.062336 1.385329 -0.000093 38 H 4.488768 20.284644 9.403624 0.118360 1.020306 0.74468333E+01 0.72451908E+02 1.729034 1.638752 -1.074835 2.374362 0.996915 3.586634 10.290931 0.465524 1.352340 -0.693013 -0.036967 -0.014603 0.013425 0.041953 -0.001272 -0.013687 0.004394 0.010107 -0.033544 -0.018395 0.000608 0.017787 1.765071 2.087695 0.351018 -0.193811 1.743126 -0.129256 1.464392 0.000025 39 H 7.101634 6.891668 10.025764 0.113956 1.020051 0.71870388E+01 0.67195251E+02 1.542654 1.468931 -0.719189 2.533736 0.999880 3.065408 7.793431 0.581880 1.125860 -0.748301 -0.028184 0.018229 0.015515 0.036977 0.002767 -0.010822 0.008210 -0.001264 -0.049516 -0.022999 0.011070 0.011929 1.553551 1.695876 -0.297065 -0.265658 1.546113 0.177346 1.418664 0.000037 40 H 2.114654 7.959895 9.554773 0.101767 1.132339 0.79953891E+01 0.78643764E+02 1.799446 1.653898 -1.171905 2.317974 0.995019 3.647670 10.290900 0.485369 1.282948 -0.707019 0.002007 0.035549 0.011372 0.037377 -0.001900 -0.008777 0.009409 -0.000217 -0.031475 -0.017272 0.003343 0.013929 1.876806 1.443717 0.187206 0.010378 2.731020 0.287913 1.455681 0.000033 41 H 3.782570 6.886993 8.422505 0.135386 1.004921 0.72637227E+01 0.70407229E+02 1.722249 1.625318 -1.278322 2.281480 0.995227 3.624532 10.465179 0.463339 1.363794 -0.689831 0.029098 0.018539 -0.004711 0.034823 0.003943 0.000914 0.007381 -0.003285 -0.029825 -0.012774 0.001357 0.011417 1.756538 2.112032 0.369651 -0.256858 1.723696 -0.111990 1.433886 0.000020 42 H 3.875734 14.879613 8.892147 0.143787 0.820668 0.61389228E+01 0.57400502E+02 1.551425 1.529732 -1.045617 2.402932 0.995239 3.524227 10.193884 0.458261 1.429452 -0.677650 -0.009958 0.028712 -0.008571 0.031575 -0.003106 -0.001083 -0.002807 -0.016099 0.005716 -0.009800 0.001135 0.008666 1.560376 1.386821 -0.171420 -0.029251 1.959452 0.046711 1.334854 0.000655 43 H 3.404078 13.451413 9.344244 0.144367 0.861359 0.65671391E+01 0.62590690E+02 1.610184 1.587656 -1.226888 2.309599 0.993845 3.685321 10.842680 0.446483 1.439355 -0.674943 -0.022342 -0.014547 0.006182 0.027367 0.001079 -0.001538 0.002637 0.006310 0.012709 -0.006242 0.000958 0.005284 1.616560 1.773987 0.346517 -0.202636 1.626824 -0.096331 1.448868 0.000404 44 H 2.857654 13.764635 6.901569 0.106915 0.872606 0.63217941E+01 0.59717224E+02 1.618186 1.554144 -1.236549 2.294428 0.994467 3.780049 11.093535 0.452557 1.432760 -0.675314 -0.035185 0.014476 0.012825 0.040150 -0.001270 -0.002930 0.003608 0.002860 0.028047 -0.007020 -0.003829 0.010848 1.652745 2.038320 -0.314338 -0.075206 1.476398 0.096421 1.443516 0.003453 45 H 2.159601 13.584649 4.722055 0.118588 1.021154 0.74551774E+01 0.72566231E+02 1.731258 1.640621 -1.088554 2.368572 0.996668 3.589740 10.308148 0.464772 1.353910 -0.692690 -0.036638 0.018988 0.005725 0.041661 -0.011199 0.007838 0.002807 0.022846 0.004442 -0.018389 0.000637 0.017753 1.767435 2.090937 -0.344363 -0.207717 1.648086 0.185815 1.563283 0.000066 46 H 2.443292 13.028329 2.514201 0.114487 1.020173 0.71895959E+01 0.67230918E+02 1.543134 1.469486 -0.720759 2.533069 0.999885 3.066784 7.799802 0.581546 1.126309 -0.748162 -0.027884 0.004159 -0.023448 0.036669 -0.010910 0.003113 0.006893 0.024995 0.028915 -0.023146 0.011053 0.012094 1.553996 1.696225 -0.081501 0.389873 1.297472 -0.033392 1.668290 0.000011 47 H 4.443813 12.086325 1.824584 0.101798 1.132091 0.79938585E+01 0.78632495E+02 1.799901 1.654286 -1.172446 2.317649 0.995051 3.648622 10.297062 0.485025 1.283796 -0.706835 0.001710 -0.008112 -0.036284 0.037219 -0.006659 0.005863 0.002090 0.019943 0.028764 -0.017313 0.003496 0.013817 1.877318 1.444136 -0.084679 -0.167386 1.525571 0.408442 2.662247 0.000135 48 H -0.875769 11.642204 3.319879 0.134907 1.006066 0.72727945E+01 0.70506184E+02 1.722335 1.625363 -1.273485 2.283093 0.995297 3.625999 10.464910 0.463820 1.362167 -0.690145 0.028943 -0.013220 -0.013792 0.034680 -0.001415 -0.003690 0.003570 0.015508 0.026359 -0.012780 0.001501 0.011279 1.756636 2.112157 -0.407334 -0.191779 1.603377 0.181555 1.554375 -0.000075 49 C 3.986835 6.118975 3.482769 0.638853 21.560452 0.23965610E+03 0.49314343E+04 7.218231 5.572586 -0.106712 2.029685 0.999566 22.038824 62.383121 0.612583 0.485911 -1.008026 -0.044556 -0.034574 0.003866 0.056529 -0.017248 -0.036398 0.061417 -0.044224 -0.039977 -0.066343 -0.018939 0.085282 8.258137 8.317394 0.743502 0.892270 7.119364 -3.834179 9.337652 0.000853 50 C 5.164926 6.984777 3.084923 -0.259581 28.416280 0.45984788E+03 0.11044456E+05 8.236966 7.202429 -0.402167 1.862788 0.995948 30.585512 91.027315 0.602838 0.423034 -1.052272 -0.006912 0.065374 -0.074335 0.099233 -0.010847 0.014782 -0.035411 -0.037213 0.048600 -0.031308 -0.021736 0.053044 8.959691 8.402356 0.771027 -0.753663 8.369787 -2.559379 10.106930 0.004072 51 C 5.610727 8.679216 1.494755 0.103036 27.571495 0.34875492E+03 0.78552140E+04 8.316915 6.526055 -0.269088 1.943823 0.996391 26.681706 78.141947 0.593822 0.457944 -1.026568 -0.014711 0.004825 -0.005991 0.016601 -0.039818 -0.012954 0.048110 -0.050237 0.063034 -0.060071 -0.018167 0.078238 9.314350 8.320689 1.792166 -0.411283 9.130285 -4.492489 10.492075 -0.001770 52 C 5.344502 9.601585 0.417819 -0.070726 36.825428 0.49366185E+03 0.11978667E+05 9.718612 7.519325 -0.181180 1.940567 0.998718 28.798581 84.065714 0.587716 0.429496 -1.056178 0.027573 0.004915 0.019090 0.033895 0.015410 0.002685 -0.042068 -0.036443 0.006562 -0.040269 -0.013539 0.053807 10.964031 10.851862 1.951824 1.694243 9.894985 -4.024790 12.145245 0.001814 53 C -0.627715 10.539148 0.155063 -0.119430 32.107132 0.46340319E+03 0.11145593E+05 8.938165 7.332586 -0.106576 1.934632 0.999105 30.379173 90.326100 0.585296 0.435097 -1.045435 -0.022709 0.008014 -0.005712 0.024749 0.015998 0.017710 0.013237 0.042505 0.040641 -0.034577 -0.003626 0.038204 9.618657 9.535992 1.707234 0.732594 9.179213 -3.365593 10.140764 -0.001404 54 C 1.535854 19.308279 12.707173 -0.131518 28.913731 0.41141949E+03 0.95372417E+04 8.129027 6.759618 0.306944 2.073259 0.999802 28.909961 82.450976 0.634421 0.416477 -1.064471 -0.013911 -0.019539 -0.003919 0.024303 0.022712 0.004954 -0.021964 0.027619 -0.013483 -0.038340 0.007937 0.030403 8.556631 8.679060 0.971754 1.463049 7.813961 -2.923270 9.176870 -0.000014 55 C 0.340292 19.370923 12.007300 -0.045683 28.877584 0.40299993E+03 0.93373831E+04 8.267806 6.777904 0.089828 2.012959 0.999643 28.559619 82.682539 0.618399 0.427481 -1.052628 0.003819 -0.025619 0.014511 0.029690 0.001872 -0.008419 -0.008542 -0.002617 0.003772 -0.010833 -0.002472 0.013306 8.824272 8.981894 1.278678 1.564157 8.362112 -3.211227 9.128810 -0.000921 56 C 6.327183 18.457436 12.222417 -0.233681 33.891620 0.48483915E+03 0.11757765E+05 9.142004 7.408317 -0.015220 1.961077 0.998799 30.979158 91.572411 0.594985 0.424495 -1.055121 0.007414 0.011486 -0.012887 0.018788 0.003351 0.002729 0.014950 0.035331 -0.030140 -0.026359 0.002746 0.023613 9.822926 10.143856 2.355845 0.920497 9.644641 -3.605219 9.680282 0.004219 57 C 6.477415 17.415856 13.155222 0.321443 28.405307 0.34548071E+03 0.77404957E+04 8.440229 6.503478 -0.075682 2.006944 0.999669 25.275702 73.128009 0.595473 0.459091 -1.028927 -0.077594 -0.057332 0.000375 0.096478 0.017274 -0.021384 0.006575 0.014069 -0.021477 -0.030507 0.001512 0.028994 9.435493 10.581372 2.576983 1.554130 8.790188 -2.576818 8.934921 -0.000387 58 C 6.316003 7.748276 6.454870 0.638496 21.557080 0.23960176E+03 0.49300417E+04 7.218310 5.572501 -0.111405 2.028466 0.999571 22.033829 62.367463 0.612497 0.486006 -1.007975 -0.043855 0.021468 0.027607 0.056092 -0.023098 0.033512 -0.011494 0.038648 0.214686 -0.066018 -0.019280 0.085298 8.258558 8.316311 0.404676 -1.089778 12.105927 0.956078 4.353435 0.000327 59 C 0.506595 6.970830 5.903986 -0.260821 28.431125 0.46024741E+03 0.11055823E+05 8.239792 7.205916 -0.399748 1.863435 0.995980 30.585455 91.017544 0.602682 0.423076 -1.052305 -0.007761 -0.096544 -0.019972 0.098893 0.018447 0.000361 0.014610 -0.071314 -0.057105 -0.031588 -0.020930 0.052518 8.962258 8.408373 -1.032810 -0.292442 11.890103 0.527221 6.588298 0.000061 60 C 0.952398 4.746485 5.231643 0.099457 27.620229 0.34949805E+03 0.78746836E+04 8.320573 6.528768 -0.260927 1.946020 0.996435 26.701677 78.166708 0.594386 0.457350 -1.027091 -0.013376 -0.007692 -0.002087 0.015570 0.008597 0.040342 -0.027146 -0.014054 0.175060 -0.060020 -0.018361 0.078381 9.317924 8.330841 -1.257512 -1.350358 14.039791 1.659062 5.583139 0.000191 61 C 7.673675 3.352646 4.971316 -0.067021 36.712423 0.49214377E+03 0.11933157E+05 9.701685 7.510340 -0.184905 1.939904 0.998770 28.748325 83.900415 0.587739 0.429792 -1.055950 0.027191 0.014149 -0.013959 0.033681 -0.004152 -0.014500 0.027796 -0.059897 -0.069834 -0.040494 -0.012519 0.053013 10.941383 10.827730 0.491051 -2.528015 15.037564 1.035112 6.958856 0.000089 62 C 1.701458 2.656311 4.290741 -0.119367 32.102963 0.46354235E+03 0.11149829E+05 8.940752 7.337304 -0.110066 1.933882 0.999098 30.366990 90.294830 0.584672 0.435527 -1.045173 -0.021102 -0.008001 -0.004192 0.022954 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-0.069140 -0.087761 0.109622 -0.067897 -0.032625 0.100522 11.056407 10.330402 2.727787 -1.414410 10.710563 -5.433796 12.128256 0.063239 104 N 7.103495 5.572083 5.721797 -0.224825 39.436936 0.55979959E+03 0.13813765E+05 9.698867 7.684657 0.019633 2.012677 0.999740 28.711646 80.577462 0.627450 0.395592 -1.093994 0.128263 0.103415 -0.024588 0.166585 0.000514 0.010728 0.029521 -0.154891 -0.093746 -0.065723 -0.034052 0.099775 11.002505 10.292868 -2.575384 -1.652215 16.380929 2.094202 6.333718 0.000845 105 N 2.445159 9.960778 5.808978 -0.233887 39.738069 0.56523063E+03 0.13981907E+05 9.749053 7.724010 0.009186 2.007753 0.999703 28.846464 81.062683 0.625567 0.395814 -1.093808 0.129308 -0.074504 -0.077774 0.168286 0.010971 -0.008234 0.039610 -0.035549 0.263435 -0.067567 -0.032791 0.100359 11.059984 10.335117 -0.138313 3.072127 7.070464 3.331164 15.774371 -0.064084 106 N 2.213176 15.532860 11.530776 -0.232788 39.712431 0.56470059E+03 0.13965833E+05 9.745128 7.720169 0.011260 2.008490 0.999723 28.837075 81.033648 0.625736 0.395792 -1.093799 -0.129701 0.029348 -0.102918 0.168154 -0.012111 -0.005988 -0.069136 -0.087764 0.109642 -0.067909 -0.032611 0.100521 11.056240 10.330267 2.727739 -1.414384 10.710428 -5.433695 12.128026 -0.063346 107 N -0.115995 17.802708 7.773645 -0.224812 39.436560 0.55979372E+03 0.13813611E+05 9.698903 7.684693 0.019670 2.012680 0.999740 28.711484 80.577482 0.627438 0.395600 -1.093987 -0.128218 -0.103395 0.024547 0.166532 0.000523 0.010710 0.029512 -0.154857 -0.093755 -0.065694 -0.034062 0.099756 11.002541 10.292892 -2.575384 -1.652213 16.380996 2.094191 6.333737 -0.000964 108 N 4.542341 13.414013 7.686464 -0.233890 39.736856 0.56520882E+03 0.13981267E+05 9.748989 7.723962 0.009298 2.007787 0.999703 28.845895 81.061438 0.625556 0.395824 -1.093798 -0.129240 0.074495 0.077767 0.168227 0.010961 -0.008235 0.039603 -0.035516 0.263404 -0.067544 -0.032800 0.100344 11.059915 10.335068 -0.138337 3.072106 7.070434 3.331140 15.774244 0.063977 109 O 2.931023 6.234914 2.791262 -0.554781 38.134725 0.59745998E+03 0.14720903E+05 8.915474 7.551110 0.350154 2.161458 0.996720 27.730293 73.376379 0.694603 0.357885 -1.141863 0.005532 -0.013116 0.015723 0.021210 -0.028573 0.051725 -0.004612 0.006951 0.031626 -0.055623 -0.008080 0.063703 9.786261 11.692130 -0.190153 3.599831 6.781489 -2.240138 10.885162 0.052525 110 O 4.090949 5.359995 4.448368 -0.569180 40.128212 0.57851362E+03 0.14131650E+05 9.261722 7.449022 0.525473 2.221205 0.996440 27.647378 72.706632 0.697125 0.359680 -1.141086 -0.017367 -0.009546 -0.013696 0.024090 -0.045944 -0.006250 0.003995 -0.072549 0.113466 -0.077580 0.032418 0.045162 10.749959 7.768214 -0.773670 1.806250 10.006691 -6.559055 14.474971 0.011034 111 O 5.526417 16.482033 13.294900 -0.533993 51.261373 0.72561549E+03 0.18896659E+05 11.126783 8.475604 -0.378821 1.903407 0.997206 29.552389 82.199302 0.633522 0.371250 -1.123776 0.058593 0.068200 -0.011828 0.090688 0.073445 -0.001736 -0.013893 -0.015178 0.015316 -0.077178 0.003948 0.073229 12.932059 16.303306 6.603591 0.796498 11.323846 -0.830264 11.169024 0.020567 112 O 5.260192 7.091444 6.700217 -0.549297 37.990477 0.59460067E+03 0.14633622E+05 8.893045 7.532457 0.350745 2.162615 0.996577 27.669239 73.184692 0.695505 0.357832 -1.141848 0.006653 0.017021 0.002095 0.018395 0.060123 -0.000554 -0.006425 -0.014221 -0.024871 -0.056705 -0.008347 0.065052 9.761420 11.655885 3.203902 -1.628755 11.774698 -0.654055 5.853676 0.000316 113 O 6.420116 8.963999 6.629366 -0.571420 40.195445 0.57971016E+03 0.14167323E+05 9.270187 7.455318 0.527289 2.220999 0.996559 27.679850 72.793957 0.697070 0.359545 -1.141264 -0.018466 -0.008244 0.016116 0.025859 0.016797 0.043262 -0.010193 -0.082879 0.078444 -0.076929 0.031463 0.045467 10.760497 7.773920 1.948109 -0.233274 19.058164 1.349458 5.449407 -0.000680 114 O 3.197243 18.855898 6.069575 -0.511480 50.159315 0.70727465E+03 0.18296121E+05 10.960737 8.359847 -0.341563 1.920081 0.996994 29.192736 80.849747 0.638992 0.370544 -1.124642 0.060295 -0.047312 -0.055602 0.094687 -0.034193 -0.063722 0.004922 -0.034619 -0.033515 -0.079624 0.009944 0.069680 12.730873 16.032186 -2.566301 -6.008423 11.750263 0.476407 10.410171 0.000407 115 O 0.601855 10.048433 4.003963 -0.553740 38.134774 0.59756676E+03 0.14725248E+05 8.918668 7.554748 0.343862 2.159694 0.996553 27.724052 73.381334 0.693977 0.358166 -1.141557 0.005852 -0.007800 -0.020291 0.022512 -0.031024 -0.050851 0.011118 -0.003953 0.000400 -0.055994 -0.008395 0.064388 9.788873 11.695578 -3.022183 -1.963125 7.920834 2.896321 9.750207 -0.052754 116 O 1.761779 9.050797 2.417708 -0.571220 40.106942 0.57822144E+03 0.14120655E+05 9.253120 7.443215 0.532843 2.223260 0.996571 27.652531 72.675386 0.698051 0.359301 -1.141554 -0.018393 0.018042 -0.001718 0.025822 0.029061 -0.036861 0.006157 -0.091691 0.056288 -0.077931 0.031754 0.046178 10.738551 7.759633 -1.172972 -1.565940 7.668089 5.204779 16.787932 -0.010287 117 O 0.868081 11.411651 7.626409 -0.533867 51.234037 0.72518771E+03 0.18881360E+05 11.120525 8.471292 -0.376328 1.904287 0.997212 29.544377 82.148435 0.633933 0.371091 -1.123979 0.059659 -0.023616 0.066644 0.092511 -0.035012 0.065106 0.006240 -0.003692 0.052476 -0.077340 0.003310 0.074030 12.924374 16.292632 -3.988297 5.318097 10.483887 0.347323 11.996603 -0.021006 118 O 4.056477 17.139877 10.704180 -0.554759 38.134250 0.59745056E+03 0.14720618E+05 8.915427 7.551071 0.349966 2.161411 0.996719 27.729987 73.375516 0.694601 0.357887 -1.141861 -0.005517 0.013098 -0.015730 0.021200 -0.028582 0.051730 -0.004587 0.006956 0.031616 -0.055642 -0.008060 0.063701 9.786210 11.692054 -0.190169 3.599815 6.781475 -2.240138 10.885100 -0.052503 119 O 2.896551 18.014796 9.047074 -0.569172 40.128515 0.57851870E+03 0.14131806E+05 9.261772 7.449058 0.525407 2.221186 0.996439 27.647462 72.706958 0.697123 0.359680 -1.141086 0.017371 0.009534 0.013680 0.024079 -0.045950 -0.006265 0.003996 -0.072576 0.113462 -0.077593 0.032416 0.045177 10.750024 7.768256 -0.773683 1.806263 10.006769 -6.559110 14.475048 -0.011009 120 O 1.461083 6.892758 0.200542 -0.533994 51.261443 0.72561651E+03 0.18896703E+05 11.126821 8.475632 -0.378898 1.903384 0.997206 29.552379 82.199454 0.633518 0.371252 -1.123774 -0.058574 -0.068213 0.011842 0.090687 0.073445 -0.001742 -0.013887 -0.015158 0.015308 -0.077175 0.003945 0.073230 12.932105 16.303373 6.603609 0.796466 11.323867 -0.830286 11.169074 -0.020575 121 O 1.727308 16.283347 6.795225 -0.549288 37.989126 0.59457723E+03 0.14632917E+05 8.892917 7.532376 0.350783 2.162632 0.996577 27.668604 73.182951 0.695499 0.357838 -1.141842 -0.006658 -0.017050 -0.002103 0.018424 0.060095 -0.000564 -0.006400 -0.014300 -0.024997 -0.056657 -0.008391 0.065048 9.761260 11.655691 3.203811 -1.628717 11.774487 -0.654040 5.853602 -0.000306 122 O 0.567384 14.410792 6.866076 -0.571392 40.191741 0.57964658E+03 0.14165371E+05 9.269640 7.454918 0.527368 2.221046 0.996559 27.678435 72.789037 0.697088 0.359545 -1.141264 0.018453 0.008237 -0.016106 0.025841 0.016809 0.043249 -0.010195 -0.082828 0.078398 -0.076901 0.031453 0.045448 10.759825 7.773456 1.947987 -0.233256 19.056894 1.349348 5.449126 0.000703 123 O 3.790257 4.518893 7.425867 -0.511478 50.159287 0.70727324E+03 0.18296087E+05 10.960767 8.359863 -0.341536 1.920088 0.996995 29.192672 80.849734 0.638988 0.370546 -1.124640 -0.060317 0.047282 0.055589 0.094678 -0.034194 -0.063713 0.004940 -0.034665 -0.033565 -0.079624 0.009942 0.069682 12.730916 16.032263 -2.566288 -6.008460 11.750278 0.476397 10.410207 -0.000443 124 O 6.385645 13.326358 9.491479 -0.553801 38.136096 0.59759019E+03 0.14725989E+05 8.918898 7.554910 0.344089 2.159741 0.996555 27.724608 73.383528 0.693967 0.358168 -1.141554 -0.005882 0.007817 0.020255 0.022494 -0.031026 -0.050845 0.011131 -0.003941 0.000533 -0.055979 -0.008416 0.064395 9.789152 11.695832 -3.022276 -1.963207 7.921067 2.896485 9.750558 0.052769 125 O 5.225721 14.323994 11.077734 -0.571296 40.109198 0.57826004E+03 0.14121831E+05 9.253429 7.443431 0.532997 2.223286 0.996572 27.653501 72.678494 0.698046 0.359298 -1.141557 0.018402 -0.018055 0.001698 0.025836 0.029039 -0.036865 0.006168 -0.091666 0.056262 -0.077915 0.031760 0.046155 10.738943 7.759888 -1.173047 -1.566048 7.668366 5.205027 16.788575 0.010297 126 O 6.119419 11.963140 5.869033 -0.533890 51.234569 0.72519696E+03 0.18881657E+05 11.120567 8.471326 -0.376198 1.904320 0.997212 29.544640 82.149228 0.633934 0.371089 -1.123980 -0.059682 0.023699 -0.066610 0.092523 -0.035022 0.065094 0.006255 -0.003688 0.052520 -0.077344 0.003322 0.074022 12.924411 16.292571 -3.988231 5.318168 10.483890 0.347340 11.996771 0.020930 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000693 The total net atomic charge of the unit cell is -0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 18740 The rms potential error without charges in kcal/mol is= 1.66499 The rms potential error with partial charges in kcal/mol is= 0.73268 The RRMSE value at monopole order= 0.44005 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.73662 The RRMSE value at monopole order with cloud penetration is= 0.44242 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.21711 The RRMSE value at dipole order= 0.13040 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.21369 The RRMSE value at dipole order with cloud penetration= 0.12834 ****************************************************** 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.