134 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.719000 0.000000 0.000000 }, { -4.859576 16.618453 0.000000 }, { 0.000000 -0.172996 18.422188 }] Zn 2.855390 11.422045 9.324575 0.932023 Zn 7.714919 4.936914 18.308707 0.932854 Zn 2.004034 5.023412 9.097613 0.932023 Zn -2.855495 11.508543 0.113481 0.932854 Zn 2.429712 8.222728 9.211094 1.035335 Zn -2.429788 8.309226 0.000000 1.034937 H -2.420075 9.407429 11.178584 0.114127 H 5.484393 8.329026 7.801797 0.114559 H 0.052427 12.016742 12.571301 0.121625 H -1.030270 12.106996 14.640113 0.125313 H 0.024259 8.324831 15.327260 0.116633 H 1.020457 8.211466 13.241869 0.123034 H 2.786365 15.755012 9.833764 0.123092 H -3.312305 15.084603 8.313933 0.124110 H 2.439437 6.951530 16.454698 0.115568 H 0.624894 8.202929 1.409297 0.114849 H 4.911962 4.342217 15.061981 0.121653 H 3.829266 4.251963 12.993169 0.126525 H 4.883760 8.034128 12.306022 0.116165 H 5.879957 8.147492 14.391413 0.122608 H 7.645934 0.603947 17.799518 0.123414 H 1.547258 1.447352 0.897161 0.124617 H 7.279499 7.038028 7.243604 0.114127 H -0.624969 8.116431 10.620391 0.114559 H 4.806997 4.428715 5.850887 0.121626 H 5.889694 4.338461 3.782075 0.125313 H 4.835165 8.120626 3.094928 0.116633 H 3.838967 8.233990 5.180319 0.123034 H 2.073059 0.690445 8.588424 0.123091 H 8.171729 1.360854 10.108255 0.124109 H 2.419987 9.493927 1.967490 0.115567 H 4.234530 8.242528 17.012891 0.114848 H -0.052538 12.103240 3.360207 0.121654 H 1.030158 12.193494 5.429019 0.126525 H -0.024336 8.411329 6.116166 0.116165 H -1.020533 8.297964 4.030775 0.122608 H -2.786510 15.841510 0.622670 0.123413 H 3.312166 14.998105 17.525027 0.124616 C 1.384911 10.090749 11.394123 0.603857 C -1.316000 10.252766 16.509965 0.620631 C 4.203404 13.724654 8.975290 0.556102 C 0.671536 10.132345 12.698414 -0.017145 C -2.422016 8.927334 10.380903 -0.081424 C -0.622063 10.211499 15.170672 -0.017791 C 6.214290 8.290042 8.378411 -0.090521 C 6.186102 8.996305 9.513218 -0.003176 C 0.046599 11.264771 13.118440 -0.090161 C -0.610406 11.324851 14.365622 -0.088741 C 5.013015 9.890298 9.911137 0.587589 C 0.009677 9.066952 14.767226 -0.092633 C 0.630721 9.006820 13.525570 -0.092829 C 4.566888 15.184779 9.078454 0.006077 C 3.629001 16.065751 9.588749 -0.094884 C -3.938211 15.665081 8.686062 -0.098130 C 6.244428 6.268210 16.239159 0.601308 C 3.543519 6.106193 11.123317 0.620022 C -0.656045 2.807301 0.235804 0.557531 C 5.531054 6.226614 14.934868 -0.016793 C 2.437490 7.431625 17.252379 -0.084082 C 4.237455 6.147460 12.462610 -0.018842 C 1.354791 8.241913 0.832683 -0.091972 C 1.326609 7.362654 18.120064 -0.000307 C 4.906127 5.094188 14.514842 -0.089086 C 4.249123 5.034108 13.267660 -0.091136 C 0.153530 6.468661 17.722145 0.587657 C 4.869185 7.292007 12.866056 -0.091381 C 5.490229 7.352139 14.107712 -0.092860 C -0.292548 1.347176 0.132640 0.006231 C 8.488572 0.293208 18.044533 -0.096422 C 0.921357 0.866874 0.525032 -0.098316 C 3.474513 6.354708 7.028065 0.603857 C 6.175424 6.192691 1.912223 0.620631 C 0.656020 2.720803 9.446898 0.556101 C 4.187888 6.313112 5.723774 -0.017145 C 7.281440 7.518123 8.041285 -0.081415 C 5.481487 6.233958 3.251516 -0.017791 C -1.354866 8.155415 10.043777 -0.090511 C -1.326678 7.449152 8.908970 -0.003178 C 4.812825 5.180686 5.303748 -0.090161 C 5.469830 5.120606 4.056566 -0.088741 C -0.153591 6.555159 8.511051 0.587589 C 4.849747 7.378505 3.654962 -0.092633 C 4.228703 7.438637 4.896618 -0.092829 C 0.292536 1.260678 9.343734 0.006075 C 1.230423 0.379706 8.833439 -0.094875 C 8.797635 0.780376 9.736126 -0.098121 C -1.385004 10.177247 2.183029 0.601308 C 1.315905 10.339264 7.298871 0.620022 C 5.515469 13.638156 18.186384 0.557532 C -0.671630 10.218843 3.487320 -0.016793 C 2.421934 9.013832 1.169809 -0.084072 C 0.621969 10.297997 5.959578 -0.018842 C 3.504633 8.203544 17.589505 -0.091962 C 3.532815 9.082803 0.302124 -0.000309 C -0.046703 11.351269 3.907346 -0.089086 C 0.610301 11.411349 5.154528 -0.091136 C 4.705894 9.976796 0.700043 0.587657 C -0.009761 9.153450 5.556132 -0.091382 C -0.630805 9.093318 4.314476 -0.092860 C 5.151972 15.098281 18.289548 0.006230 C -3.629148 16.152249 0.377655 -0.096418 C 3.938067 15.578583 17.897156 -0.098312 O 1.627881 11.198858 10.828931 -0.524605 O 3.976970 9.818164 9.133537 -0.594220 O 1.767845 8.958892 10.984414 -0.533961 O 3.299539 13.297037 9.667964 -0.461773 O 5.070353 10.637649 10.846984 -0.437483 O 4.839030 13.001839 8.151818 -0.392452 O -1.906920 11.306720 16.791824 -0.529002 O -1.181874 9.283773 17.267854 -0.546006 O 6.487408 5.160101 16.804351 -0.523819 O -0.882516 6.713791 0.077557 -0.594916 O 6.627352 7.400067 16.648868 -0.532124 O 8.159086 3.061922 17.965318 -0.461914 O 0.210875 5.721310 16.786298 -0.437795 O -0.020426 3.530116 1.059276 -0.393194 O 2.952609 5.052239 10.841458 -0.527907 O 3.677637 7.075186 10.365428 -0.545135 O 3.231543 5.246599 7.593257 -0.524605 O 0.882454 6.627293 9.288651 -0.594220 O 3.091579 7.486565 7.437774 -0.533961 O 1.559885 3.148420 8.754224 -0.461773 O -0.210929 5.807808 7.575204 -0.437484 O 0.020394 3.443618 10.270370 -0.392450 O 6.766344 5.138737 1.630364 -0.529003 O 6.041298 7.161684 1.154334 -0.546006 O -1.627984 11.285356 1.617837 -0.523819 O 5.741940 9.731666 18.344631 -0.594916 O -1.767928 9.045390 1.773320 -0.532124 O -3.299662 13.383535 0.456870 -0.461915 O 4.648549 10.724147 1.635890 -0.437795 O 4.879850 12.915341 17.362912 -0.393196 O 1.906815 11.393218 7.580730 -0.527907 O 1.181787 9.370271 8.056760 -0.545135 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 2.855390 11.422045 9.324575 0.932023 90.291338 0.18316579E+04 0.58104270E+05 16.848419 14.259673 0.010346 1.878574 0.998379 45.621634 125.251892 0.463806 0.416300 -1.130041 -0.007111 0.036791 0.001624 0.037507 -0.048514 -0.013319 0.018883 0.031245 0.017926 -0.054933 -0.002452 0.057385 20.450133 18.864818 3.659696 0.399381 25.454829 -1.694221 17.030753 0.025788 2 Zn 7.714919 4.936914 18.308707 0.932854 90.172350 0.18285894E+04 0.57978902E+05 16.830124 14.244682 0.013804 1.879681 0.998380 45.590436 125.109798 0.464228 0.416122 -1.130234 -0.007191 -0.036103 -0.001418 0.036839 0.048938 0.013159 0.019068 0.031711 0.019141 -0.055660 -0.002004 0.057664 20.426910 18.842242 -3.652710 -0.400354 25.425229 -1.690748 17.013259 0.025345 3 Zn 2.004034 5.023412 9.097613 0.932023 90.291270 0.18316563E+04 0.58104203E+05 16.848410 14.259667 0.010347 1.878575 0.998379 45.621615 125.251819 0.463806 0.416300 -1.130041 0.007111 -0.036791 -0.001624 0.037507 -0.048513 -0.013319 0.018882 0.031245 0.017926 -0.054933 -0.002452 0.057385 20.450122 18.864807 3.659693 0.399380 25.454815 -1.694222 17.030744 0.025788 4 Zn -2.855495 11.508543 0.113481 0.932854 90.172374 0.18285899E+04 0.57978923E+05 16.830127 14.244684 0.013804 1.879681 0.998380 45.590443 125.109826 0.464228 0.416122 -1.130234 0.007191 0.036102 0.001418 0.036839 0.048938 0.013159 0.019068 0.031711 0.019141 -0.055660 -0.002004 0.057664 20.426914 18.842247 -3.652712 -0.400354 25.425235 -1.690751 17.013262 0.025344 5 Zn 2.429712 8.222728 9.211094 1.035335 81.268158 0.14416813E+04 0.43440486E+05 17.028265 13.776013 0.140316 1.921693 0.998655 44.523304 122.453822 0.411786 0.493639 -1.073836 -0.000000 0.000000 -0.000000 0.000000 0.029905 -0.008767 -0.046069 0.132939 0.108855 -0.104489 0.034616 0.069872 21.526014 21.152112 -2.186596 1.021980 18.480163 1.597517 24.945769 0.054559 6 Zn -2.429788 8.309226 0.000000 1.034937 81.235148 0.14409082E+04 0.43414967E+05 17.029465 13.776428 0.131645 1.919405 0.998673 44.532961 122.510393 0.411561 0.493933 -1.073587 -0.000000 -0.000000 0.000000 0.000000 -0.029903 0.008422 -0.046462 0.132087 0.108119 -0.104290 0.034753 0.069537 21.528342 21.155838 2.188642 -1.024010 18.480222 1.594335 24.948967 0.054372 7 H -2.420075 9.407429 11.178584 0.114127 1.080124 0.80038984E+01 0.78563718E+02 1.733158 1.650523 -1.021141 2.395415 0.997696 3.512320 9.823107 0.488892 1.276359 -0.709594 0.001746 0.018333 0.034478 0.039088 -0.002173 0.002565 0.007823 0.005859 0.033888 -0.012183 -0.002000 0.014183 1.762967 1.599736 -0.032002 0.025580 1.545331 0.377950 2.143835 0.000547 8 H 5.484393 8.329026 7.801797 0.114559 1.120740 0.80302977E+01 0.79367482E+02 1.814119 1.678583 -1.224778 2.298317 0.995065 3.669743 10.504763 0.470988 1.315786 -0.699961 -0.027843 0.003583 -0.022078 0.035715 -0.006406 0.007496 0.000441 0.001835 0.013750 -0.010806 0.000260 0.010545 1.917982 2.410083 -0.036778 0.543890 1.408503 0.079226 1.935359 0.000169 9 H 0.052427 12.016742 12.571301 0.121625 1.097744 0.78477928E+01 0.74948053E+02 1.616104 1.530554 -0.897948 2.458103 0.999100 3.129826 8.022517 0.572944 1.119389 -0.749941 -0.000559 0.034279 -0.022076 0.040776 -0.007593 -0.002379 -0.006637 -0.024961 -0.007013 -0.014892 -0.002599 0.017491 1.645031 1.353709 0.009860 -0.109611 1.834559 -0.373685 1.746824 0.000191 10 H -1.030270 12.106996 14.640113 0.125313 1.104240 0.78556953E+01 0.75021792E+02 1.621079 1.530416 -0.900981 2.459128 0.999155 3.119295 7.988260 0.573638 1.118062 -0.750370 -0.018670 0.035789 0.009893 0.041561 -0.009324 -0.003348 -0.002736 -0.025150 -0.014975 -0.014828 -0.003428 0.018256 1.648819 1.494756 -0.308352 -0.212012 1.893892 0.206060 1.557810 0.000163 11 H 0.024259 8.324831 15.327260 0.116633 1.032039 0.74325446E+01 0.72103232E+02 1.720135 1.617711 -1.204042 2.313719 0.994986 3.607960 10.255598 0.478182 1.320370 -0.698862 0.000865 -0.032761 0.021034 0.038942 -0.004678 -0.005706 -0.003755 -0.020312 -0.006159 -0.013714 0.001043 0.012670 1.777064 1.465368 -0.028695 -0.053941 1.800698 -0.508104 2.065127 0.000202 12 H 1.020457 8.211466 13.241869 0.123034 1.030777 0.75329297E+01 0.72242820E+02 1.639135 1.570930 -0.856683 2.479799 0.999443 3.239993 8.723769 0.519870 1.228516 -0.722210 0.013676 -0.037137 -0.010798 0.041022 -0.005548 -0.005155 -0.000906 -0.026479 -0.012332 -0.014850 -0.001562 0.016411 1.660333 1.566686 -0.313786 -0.191438 1.741159 0.203013 1.673155 0.000147 13 H 2.786365 15.755012 9.833764 0.123092 1.096691 0.77358359E+01 0.73530370E+02 1.608318 1.513989 -0.878530 2.468535 0.999223 3.103779 7.907576 0.579932 1.111142 -0.752182 -0.037727 -0.010346 0.011973 0.040911 0.000861 -0.010207 0.005413 0.017100 -0.035586 -0.017338 -0.000679 0.018017 1.640131 1.946670 0.319919 -0.187820 1.675813 -0.059346 1.297909 -0.000138 14 H -3.312305 15.084603 8.313933 0.124110 1.128623 0.80307222E+01 0.77226129E+02 1.656586 1.556565 -0.858161 2.478623 0.999282 3.142388 8.112707 0.562970 1.131387 -0.747093 0.028926 -0.022363 -0.017324 0.040459 -0.003653 -0.012671 0.003024 0.009400 -0.032097 -0.016783 -0.000539 0.017322 1.692123 1.725840 -0.330005 -0.229380 1.937966 0.243735 1.412564 0.001159 15 H 2.439437 6.951530 16.454698 0.115568 1.077393 0.79789641E+01 0.78260298E+02 1.730504 1.648154 -1.018939 2.396930 0.997786 3.506395 9.803842 0.489137 1.276675 -0.709529 0.002004 -0.018017 -0.034041 0.038567 0.002264 -0.002437 0.007774 0.005910 0.033404 -0.012141 -0.001846 0.013987 1.760202 1.597387 0.031953 -0.025500 1.543133 0.376993 2.140086 0.000536 16 H 0.624894 8.202929 1.409297 0.114849 1.119091 0.80162991E+01 0.79189642E+02 1.811901 1.676798 -1.226549 2.298176 0.995013 3.666506 10.490746 0.471404 1.315282 -0.700072 -0.027793 -0.003473 0.022162 0.035716 0.006378 -0.007562 0.000405 0.001572 0.013627 -0.010804 0.000247 0.010557 1.915462 2.406373 0.036756 -0.542483 1.407196 0.079107 1.932816 0.000147 17 H 4.911962 4.342217 15.061981 0.121653 1.100422 0.78710200E+01 0.75224422E+02 1.618488 1.532599 -0.895552 2.458650 0.999141 3.133566 8.034663 0.572692 1.119070 -0.750005 -0.000386 -0.034069 0.021887 0.040496 0.007639 0.002309 -0.006718 -0.025042 -0.007069 -0.014915 -0.002687 0.017602 1.647530 1.355364 -0.009903 0.109878 1.837627 -0.374808 1.749598 0.000193 18 H 3.829266 4.251963 12.993169 0.126525 1.102724 0.78439099E+01 0.74890752E+02 1.620489 1.529975 -0.904602 2.458004 0.999105 3.116656 7.983867 0.573249 1.119096 -0.750100 -0.018223 -0.035390 -0.009716 0.040975 0.009452 0.003475 -0.002783 -0.025026 -0.014991 -0.014951 -0.003333 0.018284 1.648178 1.494236 0.308008 0.211826 1.892988 0.205794 1.557311 0.000162 19 H 4.883760 8.034128 12.306022 0.116165 1.035975 0.74679344E+01 0.72549682E+02 1.726093 1.622732 -1.207069 2.311816 0.994956 3.617418 10.297701 0.476811 1.322283 -0.698445 0.000561 0.032714 -0.020897 0.038823 0.004739 0.005600 -0.003745 -0.020401 -0.006277 -0.013672 0.000921 0.012751 1.783515 1.469696 0.028840 0.054230 1.807453 -0.511482 2.073398 0.000202 20 H 5.879957 8.147492 14.391413 0.122608 1.028019 0.75063930E+01 0.71905687E+02 1.634298 1.566672 -0.853702 2.481094 0.999420 3.235545 8.699219 0.521457 1.226185 -0.722745 0.014028 0.037584 0.010822 0.041551 0.005479 0.005034 -0.000905 -0.026106 -0.012292 -0.014598 -0.001607 0.016205 1.655296 1.562141 0.312066 0.190363 1.735601 0.201850 1.668145 0.000151 21 H 7.645934 0.603947 17.799518 0.123414 1.090040 0.76776459E+01 0.72826061E+02 1.600330 1.507131 -0.871928 2.471831 0.999296 3.096034 7.874871 0.582026 1.109443 -0.752611 -0.037838 0.010387 -0.011740 0.040956 -0.000839 0.010150 0.005242 0.016797 -0.035093 -0.017081 -0.000707 0.017789 1.631726 1.935401 -0.316973 0.186123 1.667267 -0.058764 1.292510 -0.000133 22 H 1.547258 1.447352 0.897161 0.124617 1.127922 0.80251855E+01 0.77174774E+02 1.657693 1.557454 -0.868236 2.475407 0.999260 3.139748 8.111205 0.561926 1.133461 -0.746604 0.028583 0.022382 0.017298 0.040214 0.003568 0.012448 0.002996 0.009585 -0.032068 -0.016593 -0.000582 0.017175 1.693333 1.727073 0.330486 0.229680 1.939486 0.244066 1.413439 0.001159 23 H 7.279499 7.038028 7.243604 0.114127 1.080129 0.80039407E+01 0.78564230E+02 1.733163 1.650527 -1.021144 2.395413 0.997696 3.512327 9.823130 0.488892 1.276358 -0.709594 -0.001746 -0.018333 -0.034478 0.039088 -0.002173 0.002565 0.007824 0.005859 0.033888 -0.012183 -0.002000 0.014183 1.762972 1.599739 -0.032002 0.025580 1.545335 0.377952 2.143843 0.000547 24 H -0.624969 8.116431 10.620391 0.114559 1.120745 0.80303401E+01 0.79367998E+02 1.814123 1.678587 -1.224781 2.298314 0.995064 3.669749 10.504783 0.470988 1.315785 -0.699961 0.027843 -0.003583 0.022078 0.035715 -0.006406 0.007496 0.000441 0.001835 0.013750 -0.010806 0.000261 0.010545 1.917987 2.410092 -0.036778 0.543894 1.408505 0.079226 1.935365 0.000169 25 H 4.806997 4.428715 5.850887 0.121626 1.097743 0.78477829E+01 0.74947928E+02 1.616102 1.530552 -0.897947 2.458103 0.999100 3.129825 8.022510 0.572945 1.119387 -0.749941 0.000559 -0.034279 0.022076 0.040776 -0.007593 -0.002379 -0.006637 -0.024962 -0.007013 -0.014892 -0.002599 0.017491 1.645028 1.353707 0.009860 -0.109611 1.834557 -0.373684 1.746821 0.000191 26 H 5.889694 4.338461 3.782075 0.125313 1.104239 0.78556866E+01 0.75021682E+02 1.621078 1.530415 -0.900981 2.459128 0.999155 3.119294 7.988254 0.573638 1.118061 -0.750370 0.018670 -0.035789 -0.009893 0.041561 -0.009324 -0.003348 -0.002736 -0.025151 -0.014975 -0.014828 -0.003428 0.018256 1.648818 1.494755 -0.308352 -0.212012 1.893890 0.206059 1.557808 0.000163 27 H 4.835165 8.120626 3.094928 0.116633 1.032039 0.74325475E+01 0.72103274E+02 1.720136 1.617712 -1.204043 2.313719 0.994986 3.607961 10.255605 0.478182 1.320371 -0.698862 -0.000865 0.032761 -0.021034 0.038942 -0.004678 -0.005706 -0.003755 -0.020312 -0.006159 -0.013714 0.001044 0.012670 1.777066 1.465369 -0.028695 -0.053941 1.800699 -0.508104 2.065129 0.000202 28 H 3.838967 8.233990 5.180319 0.123034 1.030776 0.75329230E+01 0.72242739E+02 1.639135 1.570929 -0.856683 2.479799 0.999443 3.239993 8.723768 0.519870 1.228516 -0.722210 -0.013676 0.037137 0.010798 0.041022 -0.005548 -0.005155 -0.000906 -0.026479 -0.012332 -0.014850 -0.001562 0.016411 1.660332 1.566685 -0.313786 -0.191438 1.741157 0.203013 1.673155 0.000147 29 H 2.073059 0.690445 8.588424 0.123091 1.096696 0.77358798E+01 0.73530879E+02 1.608323 1.513992 -0.878533 2.468532 0.999223 3.103785 7.907592 0.579932 1.111140 -0.752183 0.037727 0.010346 -0.011973 0.040911 0.000861 -0.010207 0.005413 0.017100 -0.035586 -0.017339 -0.000679 0.018018 1.640135 1.946677 0.319921 -0.187821 1.675817 -0.059347 1.297912 -0.000138 30 H 8.171729 1.360854 10.108255 0.124109 1.128628 0.80307602E+01 0.77226590E+02 1.656592 1.556569 -0.858160 2.478623 0.999282 3.142392 8.112724 0.562969 1.131388 -0.747093 -0.028925 0.022363 0.017324 0.040459 -0.003653 -0.012671 0.003025 0.009399 -0.032097 -0.016783 -0.000539 0.017322 1.692129 1.725846 -0.330008 -0.229382 1.937973 0.243737 1.412568 0.001159 31 H 2.419987 9.493927 1.967490 0.115567 1.077398 0.79790116E+01 0.78260870E+02 1.730509 1.648158 -1.018943 2.396928 0.997786 3.506403 9.803867 0.489137 1.276673 -0.709529 -0.002004 0.018017 0.034041 0.038567 0.002264 -0.002437 0.007774 0.005910 0.033404 -0.012141 -0.001846 0.013987 1.760208 1.597390 0.031953 -0.025500 1.543137 0.376996 2.140095 0.000536 32 H 4.234530 8.242528 17.012891 0.114848 1.119097 0.80163449E+01 0.79190195E+02 1.811906 1.676801 -1.226553 2.298173 0.995013 3.666513 10.490767 0.471404 1.315280 -0.700072 0.027793 0.003473 -0.022162 0.035716 0.006378 -0.007562 0.000405 0.001573 0.013627 -0.010804 0.000247 0.010557 1.915468 2.406382 0.036756 -0.542487 1.407199 0.079107 1.932822 0.000147 33 H -0.052538 12.103240 3.360207 0.121654 1.100421 0.78710093E+01 0.75224283E+02 1.618486 1.532596 -0.895551 2.458650 0.999141 3.133565 8.034655 0.572693 1.119068 -0.750005 0.000386 0.034069 -0.021887 0.040496 0.007639 0.002309 -0.006718 -0.025042 -0.007069 -0.014915 -0.002687 0.017602 1.647527 1.355362 -0.009903 0.109878 1.837624 -0.374807 1.749595 0.000193 34 H 1.030158 12.193494 5.429019 0.126525 1.102723 0.78438994E+01 0.74890618E+02 1.620487 1.529973 -0.904602 2.458004 0.999105 3.116655 7.983859 0.573250 1.119095 -0.750100 0.018223 0.035390 0.009716 0.040975 0.009452 0.003475 -0.002783 -0.025026 -0.014991 -0.014951 -0.003333 0.018284 1.648176 1.494234 0.308007 0.211826 1.892985 0.205794 1.557309 0.000161 35 H -0.024336 8.411329 6.116166 0.116165 1.035976 0.74679368E+01 0.72549716E+02 1.726093 1.622733 -1.207070 2.311816 0.994956 3.617419 10.297707 0.476811 1.322284 -0.698445 -0.000561 -0.032714 0.020897 0.038823 0.004739 0.005600 -0.003745 -0.020401 -0.006277 -0.013672 0.000921 0.012751 1.783516 1.469696 0.028840 0.054231 1.807454 -0.511483 2.073399 0.000202 36 H -1.020533 8.297964 4.030775 0.122608 1.028019 0.75063984E+01 0.71905750E+02 1.634298 1.566672 -0.853702 2.481094 0.999420 3.235545 8.699219 0.521457 1.226185 -0.722745 -0.014028 -0.037584 -0.010822 0.041551 0.005479 0.005034 -0.000905 -0.026106 -0.012292 -0.014598 -0.001607 0.016205 1.655296 1.562141 0.312066 0.190363 1.735602 0.201850 1.668146 0.000151 37 H -2.786510 15.841510 0.622670 0.123413 1.090043 0.76776661E+01 0.72826291E+02 1.600332 1.507132 -0.871931 2.471830 0.999296 3.096037 7.874877 0.582026 1.109442 -0.752611 0.037838 -0.010387 0.011740 0.040956 -0.000839 0.010150 0.005242 0.016797 -0.035093 -0.017082 -0.000707 0.017789 1.631728 1.935404 -0.316974 0.186124 1.667268 -0.058764 1.292511 -0.000133 38 H 3.312166 14.998105 17.525027 0.124616 1.127927 0.80252288E+01 0.77175307E+02 1.657699 1.557460 -0.868239 2.475405 0.999260 3.139754 8.111231 0.561924 1.133463 -0.746603 -0.028583 -0.022382 -0.017298 0.040214 0.003568 0.012448 0.002996 0.009585 -0.032068 -0.016593 -0.000582 0.017175 1.693339 1.727080 0.330488 0.229682 1.939495 0.244068 1.413443 0.001159 39 C 1.384911 10.090749 11.394123 0.603857 24.734840 0.25546909E+03 0.53171520E+04 7.913139 5.698360 -0.033832 2.048187 0.999641 22.262237 62.438575 0.617409 0.476642 -1.017522 0.035979 0.000092 -0.049801 0.061438 -0.001122 0.082438 0.001332 0.082696 -0.098415 -0.081633 -0.024894 0.106527 10.130491 8.000980 -0.045580 -5.530672 8.393692 0.011024 13.996799 0.000592 40 C -1.316000 10.252766 16.509965 0.620631 23.129160 0.23508182E+03 0.47929315E+04 7.548076 5.464007 0.006986 2.073074 0.999618 21.639112 60.100380 0.630796 0.476250 -1.017565 -0.027356 0.002482 0.057170 0.063427 0.048999 0.068383 0.020741 0.078524 -0.159888 -0.084441 -0.034143 0.118585 9.516263 7.360036 -1.309759 -4.469348 7.894350 -0.795448 13.294405 0.000365 41 C 4.203404 13.724654 8.975290 0.556102 25.772957 0.25909351E+03 0.53872401E+04 8.084389 5.695234 -0.002773 2.058129 0.999577 22.197324 61.314828 0.627478 0.469459 -1.026014 -0.024757 -0.047871 0.011771 0.055164 -0.033912 0.075696 -0.025190 0.097431 0.081239 -0.072937 -0.043830 0.116766 10.773220 7.559308 3.801945 -1.683865 18.724820 0.518732 6.035533 -0.006679 42 C 0.671536 10.132345 12.698414 -0.017145 36.864996 0.41609384E+03 0.95898334E+04 9.609500 6.743588 0.116044 2.050135 0.999384 26.608143 73.565072 0.648432 0.409847 -1.078005 -0.009915 0.001595 0.038965 0.040238 0.009970 0.006424 0.002117 -0.003817 -0.026815 -0.012164 -0.003805 0.015969 12.875865 9.737369 -1.268846 -7.585021 8.769561 -0.091086 20.120664 0.009048 43 C -2.422016 8.927334 10.380903 -0.081424 31.844167 0.40891432E+03 0.94894514E+04 8.818744 6.800962 0.124814 2.025504 0.999746 28.525407 82.095567 0.622240 0.424170 -1.056848 0.009670 -0.012886 -0.023147 0.028202 0.026769 -0.007710 -0.004992 -0.030519 0.038998 -0.037661 0.008995 0.028667 10.407532 15.586986 -3.305040 0.885426 6.489614 1.685636 9.145997 0.024183 44 C -0.622063 10.211499 15.170672 -0.017791 35.682200 0.41594836E+03 0.95826713E+04 9.377955 6.735598 0.090480 2.039977 0.999331 26.612045 73.486786 0.650002 0.409020 -1.078884 0.023596 -0.000540 -0.035330 0.042488 -0.000550 0.009131 0.002451 0.008251 -0.006436 -0.009210 -0.002218 0.011427 12.243726 9.067107 -0.979078 -6.831174 8.797739 -1.166897 18.866332 0.005949 45 C 6.214290 8.290042 8.378411 -0.090521 30.818805 0.39373109E+03 0.90965171E+04 8.728519 6.752388 -0.082807 1.964411 0.999199 28.711604 83.807445 0.610498 0.434256 -1.045409 0.018292 -0.007681 0.013520 0.024007 0.016997 0.007091 -0.034447 -0.014688 -0.030597 -0.041601 0.001835 0.039767 10.189522 14.177815 -3.167091 -0.173269 6.766199 2.538500 9.624552 -0.000169 46 C 6.186102 8.996305 9.513218 -0.003176 35.151532 0.42577022E+03 0.98913713E+04 9.358470 6.881337 0.045646 2.030158 0.999187 26.735659 74.753631 0.632155 0.417063 -1.070928 0.029434 -0.023709 -0.016801 0.041361 0.011497 0.009138 -0.019029 -0.011531 -0.034394 -0.028786 0.005005 0.023781 11.663227 17.308398 -4.781445 0.122092 7.957865 2.355890 9.723418 0.023662 47 C 0.046599 11.264771 13.118440 -0.090161 31.920810 0.39714434E+03 0.91156938E+04 8.747546 6.656086 0.125496 2.020111 0.999668 28.319566 80.089578 0.637887 0.418332 -1.064422 -0.002290 -0.009873 0.024358 0.026382 0.006462 0.014905 -0.017799 -0.014103 -0.037032 -0.030387 0.007969 0.022418 10.434348 8.031160 -1.457813 -5.196836 8.491074 0.337641 14.780812 0.005405 48 C -0.610406 11.324851 14.365622 -0.088741 32.062665 0.39597795E+03 0.90715814E+04 8.734176 6.617317 0.087034 2.007916 0.999665 28.249118 79.508523 0.644718 0.414691 -1.068004 0.013685 -0.010751 -0.015506 0.023308 -0.010850 0.006462 0.007310 -0.010281 -0.053549 -0.022533 0.001393 0.021140 10.429472 7.459824 -0.776038 -4.830332 8.631711 -1.166337 15.196881 0.005376 49 C 5.013015 9.890298 9.911137 0.587589 23.222117 0.26237074E+03 0.55106971E+04 7.638615 5.832768 -0.218252 1.987437 0.998983 22.669155 64.379059 0.599722 0.486256 -1.009996 -0.065021 0.024759 -0.014089 0.070987 0.056548 -0.021324 -0.066772 -0.039012 0.070855 -0.078473 -0.026271 0.104744 9.157353 12.930495 -3.145410 0.696736 7.451470 1.756784 7.090095 -0.002088 50 C 0.009677 9.066952 14.767226 -0.092633 33.077201 0.41896164E+03 0.97835763E+04 9.066297 6.897448 0.042477 1.995343 0.999722 28.834307 83.293878 0.615955 0.425828 -1.055626 0.004962 0.014450 -0.017605 0.023310 0.013427 0.010527 -0.006663 -0.021882 -0.038556 -0.024305 0.000488 0.023816 11.116279 8.401013 -1.382546 -5.286298 7.948501 -0.601521 16.999321 0.004135 51 C 0.630721 9.006820 13.525570 -0.092829 32.672003 0.40991602E+03 0.94840167E+04 8.896924 6.745303 0.210587 2.047140 0.999648 28.427084 80.725966 0.636018 0.416236 -1.065712 -0.012540 0.018804 0.012094 0.025634 -0.002113 0.008857 0.011036 -0.021581 -0.069079 -0.028416 0.003568 0.024848 11.019957 7.809878 -0.752017 -5.159652 7.652920 -1.186410 17.597072 0.003821 52 C 4.566888 15.184779 9.078454 0.006077 38.218053 0.41172123E+03 0.94644365E+04 9.861989 6.727212 0.021198 2.020749 0.999253 26.455241 73.057672 0.646422 0.412191 -1.076423 0.010318 0.039386 0.002294 0.040779 0.001446 0.003799 0.001916 0.001830 0.065807 -0.012680 -0.009826 0.022506 13.707768 10.343397 4.442530 -1.395077 25.005216 1.146856 5.774692 0.048377 53 C 3.629001 16.065751 9.588749 -0.094884 32.868816 0.39190473E+03 0.89646244E+04 8.912141 6.602347 0.115307 2.018975 0.999679 28.241962 79.704581 0.641959 0.417107 -1.065320 0.020135 0.015891 0.002473 0.025770 0.003619 -0.010122 -0.004066 0.048120 0.006722 -0.025871 -0.001650 0.027522 11.144512 8.722119 1.824993 -1.146670 19.421887 1.595856 5.289529 0.008490 54 C -3.938211 15.665081 8.686062 -0.098130 32.948036 0.39007303E+03 0.89283226E+04 8.953331 6.612991 0.084092 2.009251 0.999720 28.378534 80.587127 0.636504 0.420418 -1.061306 -0.010434 0.023053 0.001753 0.025365 -0.021656 -0.009536 0.001298 0.025671 0.027664 -0.030126 0.004602 0.025524 11.093607 9.569464 3.114179 -1.389655 18.358901 1.009097 5.352456 0.012121 55 C 6.244428 6.268210 16.239159 0.601308 24.786750 0.25607291E+03 0.53328377E+04 7.923324 5.704499 -0.030966 2.048542 0.999621 22.290616 62.535362 0.617176 0.476544 -1.017581 0.035958 -0.000353 0.049317 0.061034 0.001222 -0.082635 0.001661 0.083448 -0.098066 -0.081660 -0.025305 0.106965 10.145421 8.012548 0.046072 5.541399 8.402954 0.011700 14.020762 0.000555 56 C 3.543519 6.106193 11.123317 0.620022 23.166856 0.23551556E+03 0.48041890E+04 7.557165 5.469945 0.001630 2.070838 0.999591 21.659355 60.179934 0.630272 0.476406 -1.017439 -0.026398 -0.002643 -0.056128 0.062082 -0.049061 -0.068534 0.021206 0.079106 -0.158105 -0.084051 -0.034804 0.118855 9.528705 7.369400 1.310777 4.476989 7.902916 -0.797182 13.313798 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0.409938 2.218168 0.997291 25.384115 64.182217 0.787866 0.350449 -1.145408 0.013045 -0.012977 0.008928 0.020452 -0.027695 -0.005155 -0.035304 0.055256 0.025558 -0.060828 0.021324 0.039504 9.488575 8.471268 -4.939206 2.062656 13.970241 -1.945758 6.024215 0.064142 115 O 0.210875 5.721310 16.786298 -0.437795 23.028315 0.35382195E+03 0.76672872E+04 6.284115 5.747159 0.910848 2.370686 0.999028 25.300712 63.311655 0.807414 0.350068 -1.145247 -0.002732 0.010058 0.002420 0.010700 -0.038518 0.029178 -0.017650 -0.063401 0.061424 -0.064711 0.003629 0.061082 6.498217 5.552899 0.441926 -0.294474 6.702639 1.983807 7.239112 0.120800 116 O -0.020426 3.530116 1.059276 -0.393194 23.118404 0.34999469E+03 0.75423809E+04 6.305992 5.684046 0.900660 2.362371 0.999232 25.113275 62.091823 0.821059 0.346166 -1.151716 -0.008339 -0.018078 -0.014445 0.024597 0.003130 0.029075 0.008067 -0.034010 0.003787 -0.038849 0.010556 0.028293 6.756815 5.490597 0.847602 1.270202 8.883504 1.974074 5.896345 0.326037 117 O 2.952609 5.052239 10.841458 -0.527907 30.489359 0.43379030E+03 0.98703756E+04 7.645851 6.337715 0.470652 2.218606 0.997702 26.315280 67.008472 0.775239 0.347230 -1.150033 0.013456 0.015491 0.007769 0.021940 0.000231 -0.008265 0.049177 0.018614 -0.108832 -0.068350 0.026649 0.041700 8.791843 8.163833 3.078552 3.699005 8.950868 2.240585 9.260829 0.008615 118 O 3.677637 7.075186 10.365428 -0.545135 39.700330 0.58905606E+03 0.14523375E+05 9.375367 7.619212 0.023617 2.063407 0.994538 27.833142 74.690027 0.672203 0.369568 -1.127984 0.015595 -0.026296 0.024292 0.039049 -0.030243 -0.047009 -0.028179 0.007803 -0.061275 -0.073789 0.024128 0.049661 11.096628 8.492647 -0.706952 2.224623 10.738675 -5.273794 14.058560 0.046256 119 O 3.231543 5.246599 7.593257 -0.524605 32.178357 0.46125632E+03 0.10662771E+05 7.981619 6.564654 0.383587 2.187919 0.997409 26.610308 68.405171 0.756250 0.350359 -1.146906 0.005355 0.008834 -0.014168 0.017535 0.035558 0.020812 -0.054177 -0.003928 -0.038607 -0.076317 0.018344 0.057972 9.369073 7.948401 2.509170 -4.021623 9.302333 -3.725772 10.856485 0.022342 120 O 0.882454 6.627293 9.288651 -0.594220 42.290351 0.65176519E+03 0.16513317E+05 9.799062 7.976734 -0.237907 1.959001 0.995001 29.198961 79.938473 0.660348 0.366092 -1.128445 -0.053445 0.006275 0.003683 0.053938 0.004743 0.041142 -0.017497 0.031659 0.058774 -0.042775 -0.013073 0.055848 11.865784 18.155558 -1.776897 4.019115 9.065243 -0.016478 8.376550 0.035318 121 O 3.091579 7.486565 7.437774 -0.533961 39.705294 0.59171491E+03 0.14567634E+05 9.320017 7.573918 0.168078 2.110139 0.996447 27.594849 73.373912 0.684336 0.363546 -1.135560 -0.003145 -0.015449 -0.025907 0.030327 -0.013585 0.035541 0.034702 0.004763 -0.094409 -0.067105 0.028751 0.038354 11.049933 9.252722 -2.953420 -3.627836 10.820932 4.526286 13.076145 0.047189 122 O 1.559885 3.148420 8.754224 -0.461773 29.991043 0.38874516E+03 0.86208460E+04 7.685926 6.026419 0.411129 2.218820 0.997259 25.373968 64.139519 0.788381 0.350336 -1.145535 -0.013481 -0.013105 0.008054 0.020453 0.028163 0.005530 -0.035470 0.056173 0.022953 -0.061408 0.021410 0.039998 9.479754 8.464169 4.933975 -2.060947 13.955696 -1.944515 6.019396 0.064175 123 O -0.210929 5.807808 7.575204 -0.437484 23.059764 0.35444612E+03 0.76846240E+04 6.292194 5.754218 0.910233 2.370516 0.998991 25.307150 63.354943 0.806455 0.350311 -1.144986 0.001874 0.010422 0.002644 0.010914 0.037890 -0.029996 -0.017265 -0.064081 0.061625 -0.064999 0.004076 0.060923 6.506888 5.560654 -0.443278 0.294886 6.711792 1.986581 7.248217 0.120241 124 O 0.020394 3.443618 10.270370 -0.392450 23.103926 0.34971635E+03 0.75349694E+04 6.303866 5.682217 0.903550 2.363445 0.999291 25.102409 62.061440 0.821088 0.346219 -1.151659 0.009085 -0.018709 -0.015118 0.025713 -0.003423 -0.029681 0.008414 -0.034389 0.003256 -0.039552 0.010462 0.029090 6.754538 5.488577 -0.847481 -1.269457 8.880806 1.973398 5.894232 0.325544 125 O 6.766344 5.138737 1.630364 -0.529003 30.543302 0.43471404E+03 0.98970606E+04 7.656311 6.345631 0.468891 2.217789 0.997774 26.336853 67.091575 0.774509 0.347358 -1.149879 -0.013592 0.014652 0.007890 0.021487 -0.000041 0.008604 0.049163 0.019441 -0.110309 -0.068757 0.027040 0.041717 8.804694 8.175458 -3.083420 -3.705882 8.963251 2.243840 9.275372 0.008510 126 O 6.041298 7.161684 1.154334 -0.546006 39.765142 0.59021940E+03 0.14559889E+05 9.387242 7.627982 0.017666 2.061404 0.994537 27.856175 74.782889 0.671621 0.369690 -1.127841 -0.015839 -0.025957 0.023790 0.038608 0.030281 0.046990 -0.027973 0.007425 -0.062108 -0.073749 0.024087 0.049662 11.111860 8.504387 0.708193 -2.229211 10.752463 -5.281343 14.078731 0.045983 127 O -1.627984 11.285356 1.617837 -0.523819 32.125033 0.46033702E+03 0.10635774E+05 7.971523 6.557009 0.381511 2.187644 0.997463 26.592567 68.331878 0.756913 0.350241 -1.147050 0.005585 -0.009382 0.014645 0.018267 -0.035785 -0.020750 -0.054106 -0.004500 -0.038600 -0.076294 0.018090 0.058204 9.356499 7.937427 -2.505384 4.014855 9.290223 -3.720728 10.841847 0.022192 128 O 5.741940 9.731666 18.344631 -0.594916 42.314860 0.65224091E+03 0.16528559E+05 9.802947 7.979825 -0.237333 1.958938 0.994872 29.209400 79.977526 0.660190 0.366109 -1.128420 -0.053904 -0.007021 -0.003729 0.054487 -0.005048 -0.041381 -0.018046 0.031884 0.060093 -0.043568 -0.012784 0.056352 11.870440 18.163335 1.778301 -4.019546 9.069175 -0.016758 8.378809 0.035147 129 O -1.767928 9.045390 1.773320 -0.532124 39.647828 0.59062369E+03 0.14534564E+05 9.313370 7.568499 0.167770 2.110528 0.996361 27.568567 73.296677 0.684345 0.363697 -1.135403 -0.002506 0.016737 0.025813 0.030866 0.014257 -0.035359 0.035099 0.003272 -0.094450 -0.067484 0.029740 0.037744 11.042076 9.246305 2.951798 3.625638 10.812571 4.523755 13.067351 0.047597 130 O -3.299662 13.383535 0.456870 -0.461915 30.022217 0.38921382E+03 0.86341035E+04 7.692492 6.031021 0.409937 2.218168 0.997291 25.384131 64.182273 0.787866 0.350449 -1.145408 -0.013045 0.012976 -0.008928 0.020452 -0.027695 -0.005156 -0.035305 0.055256 0.025557 -0.060829 0.021325 0.039504 9.488583 8.471276 -4.939212 2.062659 13.970253 -1.945761 6.024219 0.064142 131 O 4.648549 10.724147 1.635890 -0.437795 23.028341 0.35382247E+03 0.76673015E+04 6.284120 5.747164 0.910847 2.370685 0.999028 25.300726 63.311707 0.807413 0.350068 -1.145247 0.002732 -0.010058 -0.002420 0.010700 -0.038518 0.029178 -0.017650 -0.063402 0.061424 -0.064711 0.003629 0.061082 6.498221 5.552903 0.441926 -0.294475 6.702644 1.983809 7.239117 0.120801 132 O 4.879850 12.915341 17.362912 -0.393196 23.118455 0.34999567E+03 0.75424068E+04 6.305997 5.684050 0.900663 2.362372 0.999232 25.113327 62.091955 0.821059 0.346166 -1.151716 0.008339 0.018078 0.014445 0.024597 0.003133 0.029073 0.008069 -0.034007 0.003792 -0.038846 0.010551 0.028295 6.756820 5.490600 0.847602 1.270203 8.883511 1.974076 5.896348 0.326034 133 O 1.906815 11.393218 7.580730 -0.527907 30.489366 0.43379038E+03 0.98703779E+04 7.645852 6.337715 0.470651 2.218606 0.997702 26.315283 67.008482 0.775239 0.347230 -1.150033 -0.013456 -0.015491 -0.007769 0.021940 0.000231 -0.008265 0.049177 0.018614 -0.108832 -0.068350 0.026649 0.041700 8.791845 8.163834 3.078554 3.699005 8.950870 2.240586 9.260830 0.008615 134 O 1.181787 9.370271 8.056760 -0.545135 39.700346 0.58905638E+03 0.14523385E+05 9.375370 7.619214 0.023616 2.063407 0.994538 27.833149 74.690053 0.672203 0.369568 -1.127984 -0.015595 0.026296 -0.024292 0.039049 -0.030243 -0.047009 -0.028179 0.007802 -0.061275 -0.073789 0.024128 0.049661 11.096630 8.492648 -0.706952 2.224623 10.738680 -5.273795 14.058563 0.046256 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.470326 The total net atomic charge of the unit cell is -0.000006 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= 228370 The rms potential error without charges in kcal/mol is= 4.64702 The rms potential error with partial charges in kcal/mol is= 0.53732 The RRMSE value at monopole order= 0.11563 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.54473 The RRMSE value at monopole order with cloud penetration is= 0.11722 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.37438 The RRMSE value at dipole order= 0.08056 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.35736 The RRMSE value at dipole order with cloud penetration= 0.07690 ****************************************************** 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.