134 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.766900 0.000000 0.000000 }, { -4.883564 16.659465 0.000000 }, { 0.000000 -1.170444 18.188379 }] Zn -1.942618 10.964173 9.388477 0.929791 Zn 2.940876 3.939626 17.894091 0.929449 Zn 6.825954 4.524848 8.799902 0.929789 Zn 1.942460 11.549395 0.294288 0.929448 Zn -2.441782 7.744510 9.094190 1.035905 Zn 2.441668 8.329733 0.000000 1.034932 H 2.424079 8.929815 11.074904 0.119013 H 5.911847 7.510102 13.099271 0.124800 H 0.623071 7.813067 7.666402 0.116262 H 4.198706 11.408402 14.859906 0.123992 H 4.862882 7.479203 15.132731 0.115762 H 5.297483 11.448477 12.839177 0.123540 H -1.497374 15.152425 10.578361 0.121452 H 1.019560 14.725762 7.526351 0.122061 H 7.307547 5.973984 16.207665 0.118653 H 1.028398 7.393697 14.183298 0.124680 H 5.506521 8.261176 1.427788 0.117457 H -0.684689 3.495397 12.422663 0.122079 H -0.020567 7.424596 12.149837 0.115915 H 0.414087 3.455322 14.443392 0.125005 H 3.386179 -0.248626 16.704207 0.121799 H 5.903104 1.348481 1.567838 0.121258 H 2.459257 6.559206 7.113475 0.119012 H -1.028511 7.978919 5.089108 0.124799 H 4.260265 7.675954 10.521977 0.116262 H 0.684630 4.080619 3.328473 0.123995 H 0.020454 8.009818 3.055648 0.115762 H -0.414147 4.040544 5.349202 0.123539 H 6.380710 0.336596 7.610018 0.121454 H 3.863776 0.763259 10.662028 0.122056 H -2.424211 9.515037 1.980714 0.118652 H 3.854938 8.095324 4.005081 0.124679 H -0.623185 7.227845 16.760591 0.117457 H 5.568025 11.993624 5.765716 0.122082 H 4.903903 8.064425 6.038542 0.115915 H 4.469249 12.033699 3.744987 0.125004 H 1.497157 15.737647 1.484172 0.121801 H -1.019768 14.140540 16.620541 0.121254 C -0.673034 13.270030 8.919581 0.562507 C 2.433849 8.454542 10.274615 -0.096035 C 1.340933 8.520963 9.428856 -0.003763 C 4.413591 9.451550 15.207304 -0.013544 C 5.571954 8.297811 13.455763 -0.103155 C 5.711613 9.494411 12.744597 -0.013791 C 3.689863 9.406495 16.513229 0.613038 C 1.356565 7.787644 8.237517 -0.082356 C 4.549343 10.620892 14.510689 -0.094025 C 6.417760 9.506651 11.420483 0.607043 C 4.941012 8.278284 14.665290 -0.091791 C 5.201772 10.643002 13.292067 -0.087787 C 0.161085 9.376858 9.787167 0.568771 C -0.302879 14.707319 9.014161 -0.017170 C -0.895735 15.520709 9.970869 -0.089262 C 0.597626 15.260899 8.157488 -0.097410 C 4.210491 2.804213 0.174608 0.567317 C 7.317310 6.449257 17.007953 -0.097963 C 6.224394 6.382836 17.853713 -0.003473 C -0.469831 5.452249 12.075265 -0.013260 C 0.688515 6.605988 13.826806 -0.101740 C 0.828190 5.409388 14.537971 -0.013657 C -1.193558 5.497304 10.769339 0.612810 C 6.240015 8.286599 0.856673 -0.081521 C -0.334063 4.282907 12.771880 -0.089271 C 1.534336 5.397148 15.862085 0.606019 C 0.057574 6.625515 12.617279 -0.092634 C 0.318366 4.260797 13.990501 -0.092827 C 5.044558 5.526941 17.495402 0.567746 C 4.580667 1.366924 0.080029 -0.020890 C 3.987822 -0.616910 17.311699 -0.088141 C 5.481178 0.813344 0.936702 -0.095465 C 5.556370 2.218991 9.268798 0.562504 C 2.449487 7.034479 7.913764 -0.096027 C 3.542403 6.968058 8.759523 -0.003764 C 0.469745 6.037471 2.981075 -0.013543 C -0.688618 7.191210 4.732616 -0.103155 C -0.828277 5.994610 5.443782 -0.013791 C 1.193473 6.082526 1.675150 0.613038 C 3.526771 7.701377 9.950862 -0.082348 C 0.333993 4.868129 3.677690 -0.094026 C -1.534424 5.982370 6.767896 0.607044 C -0.057676 7.210737 3.523089 -0.091791 C -0.318436 4.846019 4.896312 -0.087786 C 4.722251 6.112163 8.401212 0.568769 C 5.186215 0.781702 9.174218 -0.017172 C 5.779071 -0.031688 8.217510 -0.089262 C 4.285710 0.228122 10.030891 -0.097410 C 0.672845 12.684808 18.013771 0.567316 C -2.433974 9.039764 1.180426 -0.097957 C -1.341058 9.106185 0.334666 -0.003475 C 5.353167 10.036772 6.113114 -0.013260 C 4.194821 8.883033 4.361573 -0.101740 C 4.055146 10.079633 3.650408 -0.013658 C 6.076894 9.991717 7.419040 0.612812 C -1.356679 7.202422 17.331706 -0.081515 C 5.217399 11.206114 5.416499 -0.089273 C 3.349000 10.091873 2.326294 0.606019 C 4.825762 8.863506 5.571100 -0.092633 C 4.564970 11.228224 4.197878 -0.092826 C -0.161222 9.962080 0.692977 0.567749 C 0.302669 14.122097 18.108350 -0.020889 C 0.895514 16.105931 0.876680 -0.088141 C -0.597842 14.675677 17.251677 -0.095467 O -3.111812 10.641969 10.921212 -0.521818 O 6.741052 8.408098 10.929033 -0.535088 O 3.746518 8.357039 17.184926 -0.542110 O 0.206008 10.129320 10.763883 -0.427685 O 3.055007 10.440211 16.842075 -0.515075 O -0.861508 9.346089 8.991607 -0.571518 O -1.472941 12.820324 9.767160 -0.471965 O -0.185661 12.567125 8.037445 -0.389974 O 1.771679 4.261830 16.361356 -0.521009 O 1.857613 6.495701 16.353535 -0.533954 O -1.136916 6.546760 10.097642 -0.542342 O 5.089492 4.774479 16.518686 -0.427063 O 7.938501 4.463588 10.440493 -0.515980 O 4.021963 6.728154 0.102582 -0.571234 O 3.410580 2.083475 17.515409 -0.473826 O 4.697854 3.507118 1.056745 -0.392074 O 7.995148 4.847052 7.267167 -0.521818 O -1.857716 7.080923 7.259346 -0.535088 O 1.136818 7.131982 1.003453 -0.542109 O 4.677328 5.359701 7.424496 -0.427683 O 1.828329 5.048810 1.346304 -0.515075 O 5.744844 6.142932 9.196772 -0.571517 O 6.356277 2.668697 8.421219 -0.471966 O 5.068997 2.921896 10.150934 -0.389969 O 3.111657 11.227191 1.827023 -0.521009 O 3.025723 8.993320 1.834844 -0.533954 O 6.020252 8.942261 8.090737 -0.542342 O -0.206156 10.714542 1.669693 -0.427068 O -3.055165 11.025433 7.747886 -0.515982 O 0.861373 8.760867 18.085797 -0.571234 O 1.472756 13.405546 0.672970 -0.473828 O 0.185482 11.981903 17.131634 -0.392073 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 Zn -1.942618 10.964173 9.388477 0.929791 92.358158 0.18668635E+04 0.59502283E+05 17.100050 14.392931 0.029583 1.880130 0.998471 45.896205 126.295336 0.461815 0.416119 -1.130189 -0.008632 0.034962 0.002547 0.036101 -0.049522 -0.018036 0.019882 0.030810 0.051267 -0.060804 0.001136 0.059668 20.900305 19.734850 3.738365 0.359104 26.301980 -2.436369 16.664086 0.044203 2 Zn 2.940876 3.939626 17.894091 0.929449 92.333234 0.18661858E+04 0.59472544E+05 17.093963 14.387870 0.033071 1.881146 0.998473 45.891174 126.253861 0.462035 0.415977 -1.130337 -0.008379 -0.035093 -0.002716 0.036182 0.049663 0.018226 0.020101 0.029514 0.049130 -0.060386 0.000415 0.059971 20.892476 19.727617 -3.736675 -0.357475 26.293308 -2.433553 16.656503 0.044210 3 Zn 6.825954 4.524848 8.799902 0.929789 92.357718 0.18668524E+04 0.59501839E+05 17.100000 14.392890 0.029586 1.880133 0.998471 45.896080 126.294891 0.461815 0.416119 -1.130189 0.008631 -0.034961 -0.002546 0.036100 -0.049521 -0.018038 0.019881 0.030812 0.051270 -0.060804 0.001135 0.059669 20.900241 19.734794 3.738362 0.359102 26.301880 -2.436368 16.664050 0.044207 4 Zn 1.942460 11.549395 0.294288 0.929448 92.333395 0.18661894E+04 0.59472690E+05 17.093984 14.387884 0.033074 1.881146 0.998473 45.891223 126.254057 0.462035 0.415977 -1.130337 0.008379 0.035093 0.002715 0.036181 0.049663 0.018229 0.020101 0.029515 0.049124 -0.060385 0.000412 0.059973 20.892506 19.727655 -3.736682 -0.357473 26.293327 -2.433564 16.656536 0.044214 5 Zn -2.441782 7.744510 9.094190 1.035905 83.308744 0.14783527E+04 0.44776333E+05 17.227306 13.900433 0.144535 1.924162 0.998736 44.435266 122.084456 0.412597 0.490128 -1.076948 0.000000 0.000000 0.000000 0.000000 0.028365 -0.010081 -0.057101 0.130369 0.094573 -0.108055 0.033924 0.074131 21.797031 22.015946 -2.862310 1.647759 18.628136 1.132089 24.747010 0.049573 6 Zn 2.441668 8.329733 0.000000 1.034932 83.357797 0.14796798E+04 0.44832210E+05 17.241131 13.912264 0.140500 1.922445 0.998797 44.484910 122.292357 0.412121 0.490523 -1.076597 0.000000 -0.000000 0.000000 0.000000 -0.028547 0.010399 -0.056633 0.130437 0.095801 -0.107908 0.033567 0.074341 21.813975 22.037700 2.862892 -1.658056 18.644271 1.126349 24.759954 0.049859 7 H 2.424079 8.929815 11.074904 0.119013 1.083172 0.80909915E+01 0.79427285E+02 1.725431 1.651752 -0.978837 2.419952 0.998259 3.427568 9.505645 0.493422 1.264502 -0.713101 0.001535 0.017872 0.033685 0.038164 -0.001761 0.003302 0.008387 0.006039 0.030978 -0.012231 -0.001710 0.013941 1.745348 1.594992 -0.043614 0.017272 1.529992 0.346946 2.111060 0.000684 8 H 5.911847 7.510102 13.099271 0.124800 1.010212 0.73357175E+01 0.69751135E+02 1.605772 1.541268 -0.832393 2.492246 0.999607 3.185204 8.485681 0.530460 1.214352 -0.725712 0.012571 -0.036766 -0.013352 0.041086 -0.003840 -0.005703 0.000873 -0.027673 -0.013884 -0.015016 -0.001788 0.016805 1.625437 1.500061 -0.255800 -0.200106 1.692734 0.226537 1.683515 0.000128 9 H 0.623071 7.813067 7.666402 0.116262 1.080202 0.76835230E+01 0.75167417E+02 1.773881 1.645013 -1.202066 2.310964 0.995157 3.645714 10.410202 0.474054 1.320716 -0.698742 -0.029966 0.001586 -0.023869 0.038343 -0.005821 0.007210 0.002095 0.002014 0.010414 -0.010654 0.001432 0.009222 1.873577 2.366354 -0.037321 0.513945 1.375287 0.058553 1.879092 0.000063 10 H 4.198706 11.408402 14.859906 0.123992 1.099432 0.78182958E+01 0.74530200E+02 1.612478 1.523400 -0.881279 2.467036 0.999200 3.114258 7.952343 0.577217 1.113133 -0.751656 -0.015119 0.035310 0.012247 0.040316 -0.006091 -0.004460 -0.000345 -0.027810 -0.013283 -0.014856 -0.002554 0.017410 1.639467 1.447720 -0.247020 -0.225796 1.890835 0.258220 1.579847 0.000188 11 H 4.862882 7.479203 15.132731 0.115762 1.046782 0.75991118E+01 0.74042502E+02 1.730544 1.631650 -1.103872 2.359361 0.996077 3.592674 10.195702 0.478482 1.313779 -0.700552 -0.002941 -0.036143 0.015982 0.039628 -0.001969 -0.007066 -0.001614 -0.022738 -0.010984 -0.014484 0.001048 0.013437 1.782683 1.486859 0.062303 -0.119873 1.902701 -0.499108 1.958491 0.000160 12 H 5.297483 11.448477 12.839177 0.123540 1.087760 0.77108078E+01 0.73224677E+02 1.597865 1.510298 -0.890501 2.462715 0.999142 3.103094 7.899198 0.581423 1.109319 -0.752578 0.003504 0.036256 -0.016834 0.040127 -0.003683 -0.004360 -0.004030 -0.028776 -0.012930 -0.014965 -0.002607 0.017572 1.627476 1.341751 0.095183 -0.153358 1.888003 -0.339953 1.652672 0.000155 13 H -1.497374 15.152425 10.578361 0.121452 1.110735 0.78908044E+01 0.75413588E+02 1.623796 1.530580 -0.871514 2.468887 0.999301 3.136764 8.026425 0.575646 1.113325 -0.751441 -0.026540 -0.014033 0.029830 0.042322 0.001624 -0.016751 0.000983 0.000487 0.014211 -0.016056 -0.002352 0.018408 1.653331 1.613645 0.280843 -0.338275 1.734397 -0.196201 1.611953 0.000434 14 H 1.019560 14.725762 7.526351 0.122061 1.124590 0.80311134E+01 0.77332586E+02 1.660381 1.562554 -0.884057 2.467331 0.999157 3.163074 8.206760 0.557948 1.140054 -0.744688 0.020383 -0.021486 -0.027842 0.040649 -0.000743 -0.016097 0.003345 -0.000455 0.009497 -0.015795 -0.001659 0.017454 1.694956 1.497762 -0.177131 -0.278529 1.891050 0.360567 1.696055 0.001318 15 H 7.307547 5.973984 16.207665 0.118653 1.079945 0.80611760E+01 0.79051110E+02 1.721116 1.648066 -0.972696 2.422905 0.998360 3.422680 9.482974 0.494327 1.263519 -0.713334 0.001550 -0.018084 -0.033846 0.038405 0.001736 -0.003371 0.008354 0.005674 0.031630 -0.012146 -0.001985 0.014131 1.740856 1.591577 0.043450 -0.017262 1.526459 0.345026 2.104532 0.000683 16 H 1.028398 7.393697 14.183298 0.124680 1.013883 0.73681577E+01 0.70133670E+02 1.609114 1.544186 -0.829659 2.492590 0.999608 3.190896 8.504052 0.530233 1.213589 -0.725859 0.012240 0.036763 0.013435 0.041010 0.003791 0.005726 0.000793 -0.027661 -0.014265 -0.015010 -0.001825 0.016835 1.628888 1.502989 0.256894 0.200892 1.696618 0.227592 1.687058 0.000129 17 H 5.506521 8.261176 1.427788 0.117457 1.082168 0.77004122E+01 0.75394275E+02 1.777910 1.648180 -1.220966 2.303495 0.994837 3.649494 10.434417 0.472884 1.322899 -0.698266 -0.029766 -0.001782 0.023115 0.037729 0.005559 -0.007153 0.002264 0.001990 0.010827 -0.010530 0.001418 0.009112 1.878222 2.373277 0.037435 -0.516559 1.377651 0.058708 1.883739 0.000061 18 H -0.684689 3.495397 12.422663 0.122079 1.105179 0.78655433E+01 0.75082838E+02 1.617106 1.527172 -0.877762 2.467607 0.999243 3.122455 7.974965 0.577053 1.111932 -0.751967 -0.015489 -0.035990 -0.012329 0.041075 0.005993 0.004558 -0.000380 -0.028407 -0.012797 -0.015176 -0.002386 0.017562 1.644400 1.451501 0.248697 0.227073 1.897469 0.260021 1.584231 0.000191 19 H -0.020567 7.424596 12.149837 0.115915 1.047381 0.76049716E+01 0.74108767E+02 1.730579 1.631794 -1.099362 2.361056 0.996203 3.593264 10.195710 0.478707 1.312999 -0.700704 -0.002677 0.035894 -0.016045 0.039408 0.001752 0.007269 -0.001635 -0.022679 -0.011176 -0.014620 0.001205 0.013415 1.782657 1.486987 -0.062250 0.119853 1.902535 -0.498879 1.958449 0.000160 20 H 0.414087 3.455322 14.443392 0.125005 1.078430 0.76305475E+01 0.72264532E+02 1.587564 1.501517 -0.878850 2.468580 0.999277 3.092046 7.857239 0.583715 1.107990 -0.752894 0.003515 -0.035965 0.016901 0.039894 0.003490 0.004198 -0.004011 -0.028363 -0.013457 -0.014588 -0.002831 0.017418 1.616632 1.334464 -0.093936 0.151633 1.873773 -0.335514 1.641658 0.000150 21 H 3.386179 -0.248626 16.704207 0.121799 1.111619 0.78997323E+01 0.75535383E+02 1.626391 1.532842 -0.876911 2.467108 0.999249 3.136300 8.032428 0.574320 1.115357 -0.750948 -0.026592 0.014173 -0.029747 0.042343 -0.001599 0.016720 0.001017 0.000513 0.014068 -0.016023 -0.002340 0.018362 1.656023 1.616272 -0.281629 0.339241 1.737247 -0.196763 1.614550 0.000437 22 H 5.903104 1.348481 1.567838 0.121258 1.128313 0.80621551E+01 0.77692353E+02 1.662394 1.564239 -0.880893 2.467720 0.999155 3.169234 8.221110 0.558461 1.138115 -0.745139 0.020587 0.021724 0.028057 0.041024 0.000770 0.016117 0.003306 -0.000216 0.009915 -0.015718 -0.001846 0.017564 1.697070 1.499417 0.177669 0.279218 1.893544 0.361546 1.698250 0.001325 23 H 2.459257 6.559206 7.113475 0.119012 1.083170 0.80909700E+01 0.79427039E+02 1.725431 1.651752 -0.978828 2.419956 0.998259 3.427563 9.505636 0.493421 1.264505 -0.713100 -0.001535 -0.017873 -0.033685 0.038164 -0.001761 0.003302 0.008387 0.006040 0.030978 -0.012232 -0.001709 0.013941 1.745348 1.594991 -0.043614 0.017272 1.529992 0.346947 2.111061 0.000684 24 H -1.028511 7.978919 5.089108 0.124799 1.010214 0.73357337E+01 0.69751331E+02 1.605775 1.541270 -0.832395 2.492244 0.999607 3.185206 8.485690 0.530459 1.214353 -0.725711 -0.012571 0.036766 0.013352 0.041086 -0.003840 -0.005703 0.000873 -0.027673 -0.013884 -0.015016 -0.001788 0.016805 1.625439 1.500063 -0.255800 -0.200106 1.692736 0.226538 1.683517 0.000129 25 H 4.260265 7.675954 10.521977 0.116262 1.080206 0.76835470E+01 0.75167706E+02 1.773884 1.645015 -1.202067 2.310963 0.995157 3.645717 10.410212 0.474053 1.320715 -0.698742 0.029966 -0.001586 0.023869 0.038343 -0.005821 0.007210 0.002095 0.002015 0.010414 -0.010654 0.001432 0.009222 1.873581 2.366360 -0.037321 0.513948 1.375288 0.058553 1.879095 0.000062 26 H 0.684630 4.080619 3.328473 0.123995 1.099417 0.78181593E+01 0.74528502E+02 1.612455 1.523380 -0.881274 2.467039 0.999200 3.114240 7.952251 0.577225 1.113123 -0.751659 0.015120 -0.035310 -0.012247 0.040316 -0.006090 -0.004460 -0.000344 -0.027811 -0.013283 -0.014856 -0.002554 0.017410 1.639444 1.447701 -0.247015 -0.225790 1.890806 0.258214 1.579825 0.000188 27 H 0.020454 8.009818 3.055648 0.115762 1.046782 0.75991118E+01 0.74042513E+02 1.730544 1.631650 -1.103871 2.359361 0.996077 3.592675 10.195710 0.478481 1.313780 -0.700551 0.002941 0.036143 -0.015982 0.039628 -0.001969 -0.007066 -0.001614 -0.022738 -0.010984 -0.014484 0.001048 0.013437 1.782684 1.486859 0.062303 -0.119874 1.902702 -0.499109 1.958492 0.000160 28 H -0.414147 4.040544 5.349202 0.123539 1.087771 0.77109059E+01 0.73225897E+02 1.597882 1.510313 -0.890504 2.462714 0.999142 3.103105 7.899261 0.581416 1.109327 -0.752576 -0.003504 -0.036256 0.016834 0.040127 -0.003682 -0.004360 -0.004030 -0.028776 -0.012930 -0.014965 -0.002607 0.017572 1.627493 1.341763 0.095185 -0.153360 1.888026 -0.339960 1.652690 0.000153 29 H 6.380710 0.336596 7.610018 0.121454 1.110720 0.78906599E+01 0.75411782E+02 1.623773 1.530559 -0.871498 2.468895 0.999301 3.136741 8.026316 0.575654 1.113316 -0.751443 0.026540 0.014034 -0.029830 0.042322 0.001624 -0.016751 0.000983 0.000485 0.014210 -0.016056 -0.002351 0.018407 1.653308 1.613622 0.280837 -0.338268 1.734370 -0.196197 1.611931 0.000432 30 H 3.863776 0.763259 10.662028 0.122056 1.124590 0.80311307E+01 0.77333005E+02 1.660404 1.562575 -0.884023 2.467350 0.999158 3.163071 8.206839 0.557932 1.140082 -0.744681 -0.020383 0.021487 0.027842 0.040649 -0.000742 -0.016097 0.003345 -0.000459 0.009494 -0.015796 -0.001657 0.017453 1.694980 1.497782 -0.177134 -0.278535 1.891081 0.360575 1.696079 0.001318 31 H -2.424211 9.515037 1.980714 0.118652 1.079957 0.80612854E+01 0.79052464E+02 1.721128 1.648077 -0.972714 2.422896 0.998360 3.422702 9.483057 0.494325 1.263520 -0.713334 -0.001551 0.018084 0.033846 0.038405 0.001735 -0.003372 0.008353 0.005674 0.031631 -0.012146 -0.001985 0.014131 1.740869 1.591589 0.043451 -0.017263 1.526469 0.345031 2.104550 0.000684 32 H 3.854938 8.095324 4.005081 0.124679 1.013883 0.73681586E+01 0.70133674E+02 1.609114 1.544186 -0.829657 2.492591 0.999608 3.190896 8.504049 0.530233 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0.74108921E+02 1.730580 1.631795 -1.099364 2.361055 0.996203 3.593267 10.195719 0.478707 1.312999 -0.700704 0.002677 -0.035894 0.016045 0.039408 0.001752 0.007269 -0.001635 -0.022679 -0.011176 -0.014620 0.001205 0.013415 1.782658 1.486988 -0.062250 0.119853 1.902536 -0.498879 1.958451 0.000159 36 H 4.469249 12.033699 3.744987 0.125004 1.078443 0.76306641E+01 0.72265949E+02 1.587581 1.501531 -0.878855 2.468577 0.999277 3.092063 7.857312 0.583710 1.107995 -0.752893 -0.003515 0.035965 -0.016901 0.039894 0.003490 0.004198 -0.004011 -0.028363 -0.013457 -0.014588 -0.002831 0.017418 1.616649 1.334477 -0.093937 0.151635 1.873795 -0.335520 1.641675 0.000151 37 H 1.497157 15.737647 1.484172 0.121801 1.111605 0.78996033E+01 0.75533746E+02 1.626368 1.532822 -0.876905 2.467111 0.999249 3.136281 8.032325 0.574329 1.115345 -0.750951 0.026592 -0.014173 0.029747 0.042342 -0.001599 0.016719 0.001016 0.000512 0.014069 -0.016023 -0.002340 0.018362 1.655999 1.616250 -0.281622 0.339235 1.737220 -0.196759 1.614528 0.000437 38 H -1.019768 14.140540 16.620541 0.121254 1.128324 0.80622694E+01 0.77693905E+02 1.662424 1.564265 -0.880883 2.467725 0.999155 3.169250 8.221236 0.558447 1.138137 -0.745134 -0.020587 -0.021725 -0.028057 0.041024 0.000769 0.016117 0.003306 -0.000217 0.009915 -0.015719 -0.001845 0.017563 1.697101 1.499442 0.177673 0.279225 1.893582 0.361555 1.698279 0.001324 39 C -0.673034 13.270030 8.919581 0.562507 25.530251 0.25457146E+03 0.52733066E+04 8.046707 5.648746 -0.022994 2.051783 0.999599 22.119413 61.110972 0.629082 0.470030 -1.025052 -0.024624 -0.046794 0.011139 0.054037 -0.031437 0.065677 -0.023480 0.114236 0.056651 -0.075351 -0.033911 0.109262 10.768147 6.888042 3.824082 -1.635613 18.871378 0.448100 6.545019 -0.005785 40 C 2.433849 8.454542 10.274615 -0.096035 31.733563 0.40460303E+03 0.93701817E+04 8.785764 6.755916 0.108520 2.018331 0.999714 28.688923 82.643626 0.625197 0.423030 -1.056925 0.009636 -0.010989 -0.021275 0.025811 0.022309 -0.005936 0.000336 -0.029462 0.034883 -0.033196 0.011605 0.021592 10.408860 16.055300 -3.396331 0.929970 6.370465 1.400918 8.800814 0.003680 41 C 1.340933 8.520963 9.428856 -0.003763 35.912651 0.43453086E+03 0.10146621E+05 9.495074 6.953063 0.004671 2.014760 0.999134 26.898290 75.405476 0.628698 0.417218 -1.070809 0.033660 -0.023670 -0.013359 0.043263 0.007660 0.005181 -0.006967 -0.018241 -0.014224 -0.015055 -0.000480 0.015534 11.929255 18.404189 -5.010364 0.328932 7.954858 2.006186 9.428718 0.017277 42 C 4.413591 9.451550 15.207304 -0.013544 36.097388 0.41826882E+03 0.96477358E+04 9.453360 6.758374 0.090615 2.040914 0.999345 26.572652 73.377304 0.648449 0.409506 -1.078766 0.022762 -0.001382 -0.037532 0.043917 -0.005714 0.008452 0.000969 0.009229 -0.014204 -0.010785 -0.002084 0.012868 12.357371 9.381580 -0.019575 -7.394946 9.188377 -1.704841 18.502156 0.010141 43 C 5.571954 8.297811 13.455763 -0.103155 32.408198 0.40581681E+03 0.93682529E+04 8.837956 6.708792 0.196213 2.041600 0.999675 28.479686 80.859574 0.637951 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0.41875211E+03 0.98027804E+04 8.920816 6.961517 -0.053562 1.971693 0.999158 28.852407 84.156755 0.602881 0.433992 -1.047912 0.015185 -0.006864 0.015149 0.022521 0.016677 0.009138 -0.023762 -0.017400 -0.016692 -0.033364 0.002885 0.030478 10.423728 15.005138 -3.226407 -0.172191 6.735111 2.289809 9.530935 0.005841 47 C 4.549343 10.620892 14.510689 -0.094025 31.890527 0.38806852E+03 0.88524323E+04 8.702199 6.553356 0.070237 2.003285 0.999679 28.211238 79.430868 0.646996 0.415002 -1.066986 0.009999 -0.011715 -0.018374 0.023975 -0.009315 0.010115 0.009870 -0.012593 -0.063059 -0.028066 0.005865 0.022201 10.401449 7.532214 0.016732 -5.198731 8.921900 -1.406334 14.750232 0.003202 48 C 6.417760 9.506651 11.420483 0.607043 24.297097 0.25013802E+03 0.51804356E+04 7.821812 5.640238 -0.036063 2.049053 0.999500 22.161046 62.064036 0.620116 0.476921 -1.017056 0.033848 -0.000594 -0.051995 0.062044 -0.004749 0.079748 -0.001903 0.087549 -0.111158 -0.081338 -0.025436 0.106774 9.985125 7.632026 0.288537 -5.253493 8.369733 -0.181943 13.953617 0.000847 49 C 4.941012 8.278284 14.665290 -0.091791 32.867294 0.41854438E+03 0.97704565E+04 9.019776 6.890983 0.050462 1.998139 0.999679 28.803812 83.165231 0.616710 0.425454 -1.055960 0.004762 0.016824 -0.016417 0.023984 0.007566 0.011084 -0.004934 -0.024157 -0.059548 -0.026436 0.002186 0.024250 11.002528 8.254823 -0.607543 -5.558644 8.175748 -0.959342 16.577012 0.004079 50 C 5.201772 10.643002 13.292067 -0.087787 31.495485 0.38647819E+03 0.88066272E+04 8.640417 6.547446 0.107700 2.016569 0.999660 28.086110 79.021713 0.646207 0.415959 -1.066430 -0.004357 -0.013411 0.022816 0.026822 0.005307 0.011848 -0.013881 -0.016090 -0.053033 -0.028317 0.006482 0.021835 10.301798 7.710168 -0.668647 -5.328777 8.590796 0.182045 14.604431 0.003889 51 C 0.161085 9.376858 9.787167 0.568771 24.237743 0.27408069E+03 0.58128531E+04 7.833818 5.933076 -0.189636 1.990337 0.999184 22.967401 65.287379 0.599629 0.481629 -1.013628 -0.059833 0.024875 -0.015095 0.066533 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0.999712 28.634455 81.634958 0.630660 0.421492 -1.060433 -0.002787 0.022656 0.010702 0.025211 -0.016363 -0.009268 0.011251 0.015757 0.042647 -0.025874 -0.000911 0.026785 11.296287 7.630497 3.360678 -2.229990 18.956711 0.292056 7.301652 0.005478 55 C 4.210491 2.804213 0.174608 0.567317 25.434199 0.25349243E+03 0.52455455E+04 8.028565 5.637967 -0.021714 2.053104 0.999649 22.069582 60.948095 0.629461 0.470231 -1.024911 -0.024672 0.047522 -0.011581 0.054783 0.031659 -0.064318 -0.023165 0.114468 0.055668 -0.075372 -0.032663 0.108035 10.739850 6.872733 -3.810326 1.633058 18.814005 0.447838 6.532811 -0.005792 56 C 7.317310 6.449257 17.007953 -0.097963 31.842021 0.40630646E+03 0.94203855E+04 8.810227 6.774159 0.100284 2.015109 0.999711 28.745382 82.878456 0.623739 0.423534 -1.056513 0.008931 0.010713 0.019476 0.023955 -0.023093 0.006051 0.000742 -0.033373 0.036765 -0.035309 0.012506 0.022803 10.439743 16.113273 3.408662 -0.934369 6.386279 1.400877 8.819677 0.003677 57 C 6.224394 6.382836 17.853713 -0.003473 35.897784 0.43430846E+03 0.10139457E+05 9.489765 6.949255 0.011738 2.016929 0.999168 26.892702 75.366145 0.629188 0.416975 -1.071036 0.034634 0.023219 0.012475 0.043523 -0.007789 -0.005407 -0.007492 -0.019729 -0.014103 -0.015825 -0.000579 0.016404 11.922169 18.391523 5.006798 -0.329184 7.950748 2.005186 9.424236 0.017282 58 C -0.469831 5.452249 12.075265 -0.013260 36.101786 0.41838342E+03 0.96510125E+04 9.454788 6.759984 0.088563 2.040028 0.999298 26.572319 73.378110 0.648275 0.409589 -1.078714 0.022435 0.000423 0.035861 0.042303 0.006132 -0.007745 0.000454 0.009888 -0.012806 -0.009937 -0.002896 0.012833 12.358534 9.382821 0.020192 7.395641 9.190056 -1.704491 18.502725 0.010068 59 C 0.688515 6.605988 13.826806 -0.101740 32.324452 0.40456404E+03 0.93315081E+04 8.819964 6.696155 0.203391 2.044190 0.999647 28.439634 80.694829 0.638920 0.415619 -1.065876 -0.008657 -0.018007 -0.013447 0.024084 0.004057 -0.010911 0.013157 -0.024937 -0.065596 -0.030116 0.003124 0.026992 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30.555711 0.40475683E+03 0.90548095E+04 7.767734 6.132397 0.454815 2.226867 0.997537 25.621859 64.765962 0.785821 0.348416 -1.148649 0.012550 -0.020075 0.003891 0.023993 -0.032093 0.015767 -0.028442 0.042480 0.022779 -0.048805 -0.003801 0.052606 9.562535 7.870657 -4.690523 2.121145 14.205823 -2.229906 6.611126 0.094331 118 O 4.697854 3.507118 1.056745 -0.392074 22.749666 0.33590644E+03 0.71678111E+04 6.239992 5.567260 0.883627 2.365048 0.999132 24.776306 61.041152 0.829549 0.346016 -1.151359 -0.004407 -0.025870 -0.012541 0.029085 0.000680 0.008192 0.005804 -0.002257 0.001210 -0.009897 -0.000455 0.010352 6.761333 5.067261 0.451545 1.107800 9.024924 2.144850 6.191812 0.277461 119 O 7.995148 4.847052 7.267167 -0.521818 32.181892 0.45955327E+03 0.10616984E+05 7.991396 6.558512 0.358731 2.180199 0.997297 26.584675 68.390169 0.755327 0.350999 -1.146015 0.007710 0.009060 -0.013231 0.017793 0.031172 0.022548 -0.049311 -0.013213 -0.059392 -0.072023 0.017067 0.054955 9.403986 7.782162 2.664388 -3.835502 9.684003 -3.844727 10.745793 0.031053 120 O -1.857716 7.080923 7.259346 -0.535088 39.448764 0.58382137E+03 0.14333765E+05 9.283108 7.532635 0.152444 2.105979 0.996327 27.554995 73.311391 0.684511 0.364456 -1.134166 -0.000527 -0.014029 -0.024883 0.028570 -0.014961 0.037382 0.035502 0.012695 -0.091252 -0.068929 0.027226 0.041703 10.963439 8.834766 -2.475991 -3.460351 10.371016 4.476243 13.684534 0.039717 121 O 1.136818 7.131982 1.003453 -0.542109 40.654099 0.60421379E+03 0.14987490E+05 9.526725 7.718164 -0.006157 2.053006 0.994427 27.908206 75.044271 0.667881 0.369716 -1.128211 -0.014399 -0.027749 0.021751 0.038085 0.025636 0.051308 -0.024804 -0.005771 -0.050571 -0.073053 0.025401 0.047653 11.284909 8.969028 1.222495 -2.522387 11.724035 -5.480966 13.161665 0.050293 122 O 4.677328 5.359701 7.424496 -0.427683 23.056080 0.36125403E+03 0.78592839E+04 6.283808 5.797116 0.924506 2.374144 0.999025 25.321090 63.228681 0.807037 0.348853 -1.147679 -0.007654 0.010197 0.002292 0.012955 0.029732 -0.022217 -0.001946 -0.054408 0.066239 -0.056300 0.017670 0.038629 6.480953 5.683988 -0.632987 0.133286 6.642779 1.876373 7.116092 0.155257 123 O 1.828329 5.048810 1.346304 -0.515075 30.972911 0.44028097E+03 0.10053880E+05 7.746885 6.396967 0.445050 2.211391 0.997698 26.283027 67.014318 0.769578 0.348538 -1.149118 -0.012263 0.015785 0.009712 0.022223 -0.009981 0.009867 0.049124 0.019631 -0.079544 -0.065077 0.024952 0.040125 8.943269 8.920062 -3.119379 -4.081104 8.762300 2.144343 9.147446 0.028202 124 O 5.744844 6.142932 9.196772 -0.571517 40.702029 0.62750036E+03 0.15747891E+05 9.569159 7.837471 -0.238320 1.964848 0.994781 28.820833 78.519439 0.664857 0.367087 -1.127719 -0.052199 0.005808 0.014402 0.054460 0.003707 0.044399 -0.019291 0.031247 0.057415 -0.045129 -0.014157 0.059286 11.586881 17.660833 -1.961013 3.776094 8.888512 -0.005735 8.211299 0.040765 125 O 6.356277 2.668697 8.421219 -0.471966 30.492804 0.40378787E+03 0.90274752E+04 7.756175 6.124320 0.452911 2.226823 0.997569 25.598093 64.679848 0.786501 0.348332 -1.148749 -0.013226 -0.020414 0.005094 0.024852 0.032390 -0.015841 -0.028664 0.042424 0.022743 -0.049077 -0.003893 0.052970 9.546790 7.858988 4.681456 -2.117443 14.179403 -2.226181 6.601979 0.094104 126 O 5.068997 2.921896 10.150934 -0.389969 22.706914 0.33511333E+03 0.71466221E+04 6.231877 5.560511 0.890719 2.367356 0.999107 24.753463 60.965560 0.830096 0.345994 -1.151383 0.005406 -0.027318 -0.014677 0.031479 -0.001493 -0.008696 0.007118 -0.003913 0.004687 -0.010625 -0.001724 0.012348 6.752098 5.061015 -0.450968 -1.105548 9.011801 2.141381 6.183478 0.277580 127 O 3.111657 11.227191 1.827023 -0.521009 32.157110 0.45907465E+03 0.10603245E+05 7.988271 6.555709 0.348669 2.177591 0.997332 26.570880 68.347763 0.755376 0.351065 -1.145953 0.007445 -0.009199 0.013072 0.017633 -0.031577 -0.021740 -0.049745 -0.012885 -0.059589 -0.072091 0.016455 0.055636 9.400895 7.780355 -2.663869 3.834576 9.679635 -3.843600 10.742694 0.031115 128 O 3.025723 8.993320 1.834844 -0.533954 39.347094 0.58203171E+03 0.14277219E+05 9.262640 7.517435 0.154781 2.106886 0.996376 27.524550 73.170563 0.685781 0.364103 -1.134572 -0.000003 0.014592 0.025723 0.029573 0.015248 -0.036940 0.036314 0.012866 -0.090594 -0.069231 0.027804 0.041428 10.936817 8.814508 2.469637 3.448189 10.349347 4.464289 13.646597 0.040001 129 O 6.020252 8.942261 8.090737 -0.542342 40.684155 0.60482540E+03 0.15006605E+05 9.531921 7.722727 -0.003739 2.053564 0.994452 27.919141 75.085984 0.667592 0.369779 -1.128152 -0.014284 0.027801 -0.022071 0.038263 -0.025220 -0.051243 -0.024792 -0.004983 -0.049385 -0.072624 0.024901 0.047724 11.290683 8.974436 -1.222460 2.523521 11.730696 -5.482841 13.166916 0.049861 130 O -0.206156 10.714542 1.669693 -0.427068 23.034584 0.36081908E+03 0.78474091E+04 6.279675 5.793436 0.925944 2.374794 0.998965 25.309993 63.189991 0.807337 0.348830 -1.147705 -0.008102 -0.011020 -0.002909 0.013983 -0.029201 0.022615 -0.001883 -0.055114 0.066702 -0.056450 0.017838 0.038612 6.476613 5.679970 0.632410 -0.133016 6.638461 1.874765 7.111407 0.155316 131 O -3.055165 11.025433 7.747886 -0.515982 31.050583 0.44161131E+03 0.10092663E+05 7.762345 6.408750 0.439700 2.209300 0.997813 26.310987 67.130859 0.768427 0.348769 -1.148837 -0.011959 -0.015458 -0.009968 0.021939 0.009724 -0.010523 0.048990 0.019594 -0.079473 -0.065051 0.025183 0.039868 8.962230 8.938794 3.126494 4.092009 8.780111 2.148932 9.167785 0.028219 132 O 0.861373 8.760867 18.085797 -0.571234 40.684670 0.62713784E+03 0.15736442E+05 9.566089 7.834948 -0.236994 1.965236 0.994680 28.814731 78.495673 0.665001 0.367063 -1.127744 -0.053052 -0.006190 -0.013675 0.055135 -0.003803 -0.045151 -0.019879 0.032483 0.057555 -0.046142 -0.014230 0.060372 11.583053 17.654250 1.959847 -3.775629 8.885529 -0.005947 8.209381 0.040907 133 O 1.472756 13.405546 0.672970 -0.473828 30.555713 0.40475674E+03 0.90548084E+04 7.767742 6.132402 0.454808 2.226865 0.997537 25.621832 64.765927 0.785819 0.348416 -1.148648 -0.012549 0.020077 -0.003891 0.023994 -0.032091 0.015770 -0.028440 0.042480 0.022785 -0.048802 -0.003804 0.052606 9.562546 7.870671 -4.690532 2.121153 14.205830 -2.229915 6.611137 0.094321 134 O 0.185482 11.981903 17.131634 -0.392073 22.749648 0.33590609E+03 0.71678055E+04 6.240017 5.567282 0.883617 2.365048 0.999132 24.776126 61.040815 0.829541 0.346019 -1.151356 0.004406 0.025874 0.012542 0.029089 0.000667 0.008202 0.005795 -0.002266 0.001194 -0.009909 -0.000435 0.010344 6.761360 5.067281 0.451541 1.107804 9.024969 2.144854 6.191831 0.277446 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.460677 The total net atomic charge of the unit cell is -0.000003 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 222860 The rms potential error without charges in kcal/mol is= 3.93005 The rms potential error with partial charges in kcal/mol is= 0.54271 The RRMSE value at monopole order= 0.13809 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.55492 The RRMSE value at monopole order with cloud penetration is= 0.14120 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.31832 The RRMSE value at dipole order= 0.08100 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.30259 The RRMSE value at dipole order with cloud penetration= 0.07699 ****************************************************** 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.