132 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.975800 0.000000 0.000000 }, { 1.326391 13.042227 0.000000 }, { 4.600383 0.676652 13.126558 }] Zn 5.971693 4.608073 8.705927 0.854004 Zn 6.182879 4.846628 11.636037 0.851318 Zn 12.930881 9.110806 4.420631 0.854004 Zn 12.719695 8.872251 1.490521 0.851318 H 14.787988 5.187696 12.741950 0.117628 H 12.487919 5.219944 12.760327 0.116797 H 14.795313 4.431390 8.772479 0.118127 H 10.313685 4.891902 11.557934 0.122128 H 10.315433 4.126737 7.593714 0.119683 H 12.599749 4.144947 7.567461 0.108300 H 6.913335 13.333911 8.542764 0.120740 H 6.954669 11.399720 12.818084 0.123300 H 5.921494 0.633345 12.564741 0.112327 H 6.620516 9.157084 11.792900 0.122301 H 5.837663 8.880203 7.889061 0.099462 H 6.114345 11.082618 7.526768 0.120929 H 2.052094 2.320534 0.765278 0.102861 H 2.977982 2.327832 2.855026 0.126167 H 2.899887 6.244905 2.839274 0.126603 H 1.955185 6.122460 0.792844 0.095969 H 4.344777 2.422915 4.497159 0.134809 H 5.257278 2.566104 6.617098 0.100469 H 4.205884 6.204509 6.938699 0.090230 H 3.159566 6.124069 4.897519 0.131933 H 4.114586 8.531183 0.384608 0.117627 H 6.414655 8.498935 0.366231 0.116797 H 4.107261 9.287489 4.354079 0.118127 H 8.588889 8.826977 1.568624 0.122128 H 8.587141 9.592142 5.532844 0.119683 H 6.302825 9.573932 5.559097 0.108299 H 11.989239 0.384968 4.583794 0.120740 H 11.947905 2.319159 0.308474 0.123300 H 11.654689 0.043307 0.561817 0.112327 H 12.282058 4.561795 1.333658 0.122301 H 13.064911 4.838676 5.237497 0.099462 H 12.788229 2.636261 5.599790 0.120929 H 16.850480 11.398345 12.361280 0.102861 H 15.924592 11.391047 10.271532 0.126167 H 16.002687 7.473974 10.287284 0.126603 H 16.947389 7.596419 12.333714 0.095969 H 14.557797 11.295964 8.629399 0.134809 H 13.645296 11.152775 6.509460 0.100469 H 14.696690 7.514370 6.187859 0.090230 H 15.743008 7.594810 8.229039 0.131933 C 16.492154 4.833678 10.701689 0.583919 C 15.001159 4.816911 10.725579 -0.030076 C 14.305282 5.039491 11.936504 -0.117405 C 12.944729 5.040828 11.947268 -0.143086 C 12.197619 4.782480 10.781236 0.084770 C 12.902438 4.548162 9.560203 0.079177 C 14.315561 4.579498 9.578581 -0.174488 C 10.794704 4.750508 10.750520 -0.165774 C 10.096824 4.522855 9.595514 -0.008594 C 10.794773 4.291521 8.396928 -0.100028 C 12.143908 4.303954 8.385114 -0.157526 C 8.590533 4.563430 9.623605 0.600193 C 5.916493 2.173634 10.378776 0.603022 C 5.775150 0.688263 10.515554 -0.020213 C 6.920539 12.938163 9.407148 -0.172560 C 6.745151 11.545087 9.538020 0.071920 C 6.765248 10.958331 10.818515 0.079403 C 6.948479 11.782821 11.948712 -0.138172 C 7.117502 13.131397 11.797100 -0.113207 C 6.591174 9.559549 10.932323 -0.161039 C 6.383449 8.777376 9.841243 -0.022035 C 6.136810 9.420224 8.611547 -0.110342 C 6.286540 10.705261 8.381045 -0.159793 C 6.229667 7.286264 9.980516 0.592740 C 2.386431 3.135133 1.121664 0.093010 C 2.932026 3.136991 2.359499 -0.190641 C 3.444246 4.353698 2.933786 0.111606 C 4.052408 4.402758 4.277683 0.136656 C 2.901674 5.416404 2.375119 -0.174712 C 2.347391 5.333342 1.145817 0.121833 C 4.449720 3.270282 4.912352 -0.192742 C 5.010143 3.370219 6.175520 0.105759 C 4.386724 5.466771 6.368087 0.097703 C 3.771181 5.440390 5.145348 -0.190923 C 2.410420 8.885201 2.424869 0.583919 C 3.901415 8.901968 2.400979 -0.030076 C 4.597292 8.679388 1.190054 -0.117405 C 5.957845 8.678051 1.179290 -0.143085 C 6.704955 8.936399 2.345322 0.084770 C 6.000136 9.170717 3.566355 0.079177 C 4.587013 9.139381 3.547977 -0.174488 C 8.107870 8.968371 2.376038 -0.165774 C 8.805750 9.196024 3.531044 -0.008594 C 8.107801 9.427358 4.729630 -0.100028 C 6.758666 9.414925 4.741444 -0.157526 C 10.312041 9.155449 3.502953 0.600193 C 12.986081 11.545245 2.747782 0.603022 C 13.127424 13.030616 2.611004 -0.020213 C 11.982035 0.780716 3.719410 -0.172560 C 12.157423 2.173792 3.588538 0.071920 C 12.137326 2.760548 2.308043 0.079403 C 11.954095 1.936058 1.177846 -0.138172 C 11.785072 0.587482 1.329458 -0.113206 C 12.311400 4.159330 2.194235 -0.161039 C 12.519125 4.941503 3.285315 -0.022035 C 12.765764 4.298655 4.515011 -0.110342 C 12.616034 3.013618 4.745513 -0.159793 C 12.672907 6.432615 3.146042 0.592740 C 16.516143 10.583746 12.004894 0.093011 C 15.970548 10.581888 10.767059 -0.190641 C 15.458328 9.365181 10.192772 0.111606 C 14.850166 9.316121 8.848875 0.136655 C 16.000900 8.302475 10.751439 -0.174712 C 16.555183 8.385537 11.980741 0.121833 C 14.452854 10.448597 8.214206 -0.192742 C 13.892431 10.348660 6.951038 0.105759 C 14.515850 8.252108 6.758471 0.097703 C 15.131393 8.278489 7.981210 -0.190923 N 2.304442 4.242868 0.389071 -0.184724 N 5.226699 4.525874 6.815309 -0.176110 N 16.598132 9.476011 12.737487 -0.184724 N 13.675875 9.193005 6.311249 -0.176110 O 17.112264 4.974979 11.790668 -0.538456 O 4.078722 4.748809 9.566373 -0.597200 O 8.030369 4.655794 10.732274 -0.577295 O 7.995940 4.507399 8.513886 -0.545490 O 5.936514 2.643489 9.201192 -0.561028 O 5.969959 2.842576 11.439008 -0.551068 O 6.097511 6.625534 8.907551 -0.555683 O 6.242118 6.809150 11.143791 -0.547388 O 1.790310 8.743900 1.335890 -0.538456 O 14.823852 8.970070 3.560185 -0.597200 O 10.872205 9.063085 2.394284 -0.577295 O 10.906634 9.211480 4.612672 -0.545490 O 12.966060 11.075390 3.925366 -0.561028 O 12.932615 10.876303 1.687550 -0.551068 O 12.805063 7.093345 4.219007 -0.555683 O 12.660456 6.909729 1.982767 -0.547388 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 5.971693 4.608073 8.705927 0.854004 107.011215 0.20216510E+04 0.65611237E+05 18.471213 14.760966 0.272003 1.941006 0.996695 47.180924 130.226020 0.466960 0.404161 -1.140549 0.001719 -0.001142 -0.009763 0.009979 -0.003448 -0.031887 -0.006659 -0.028121 -0.259194 -0.094965 0.037217 0.057748 23.121180 25.894887 -0.149155 3.848698 22.043798 -0.924566 21.424855 0.000002 2 Zn 6.182879 4.846628 11.636037 0.851318 101.470738 0.18787123E+04 0.59964068E+05 18.398915 14.733733 0.299762 1.951140 0.996727 47.011451 129.379959 0.442872 0.433308 -1.119009 0.003418 -0.000411 0.001462 0.003740 -0.003917 -0.033489 -0.008922 -0.024619 -0.278519 -0.101707 0.042242 0.059465 23.137466 23.235873 0.211771 1.012988 23.097818 -0.538844 23.078707 0.000000 3 Zn 12.930881 9.110806 4.420631 0.854004 107.011211 0.20216509E+04 0.65611234E+05 18.471213 14.760966 0.272003 1.941006 0.996695 47.180923 130.226017 0.466960 0.404161 -1.140549 -0.001719 0.001142 0.009763 0.009979 -0.003448 -0.031887 -0.006659 -0.028121 -0.259194 -0.094965 0.037217 0.057748 23.121180 25.894887 -0.149155 3.848698 22.043797 -0.924565 21.424855 0.000002 4 Zn 12.719695 8.872251 1.490521 0.851318 101.470735 0.18787122E+04 0.59964065E+05 18.398914 14.733733 0.299762 1.951140 0.996727 47.011450 129.379956 0.442872 0.433308 -1.119009 -0.003418 0.000411 -0.001462 0.003740 -0.003917 -0.033489 -0.008922 -0.024619 -0.278519 -0.101707 0.042242 0.059465 23.137466 23.235874 0.211771 1.012987 23.097816 -0.538844 23.078706 -0.000000 5 H 14.787988 5.187696 12.741950 0.117628 1.124528 0.80691144E+01 0.79443503E+02 1.791574 1.663180 -1.004058 2.402741 0.997568 3.532288 9.926010 0.483938 1.285534 -0.707622 0.017728 0.005519 0.037798 0.042112 0.000086 0.001192 0.007601 0.014168 0.052421 -0.017476 -0.001718 0.019194 1.863692 1.985015 0.051240 0.524666 1.435997 0.066802 2.170063 0.000004 6 H 12.487919 5.219944 12.760327 0.116797 1.156652 0.84895092E+01 0.82897719E+02 1.693867 1.609115 -0.832755 2.481374 0.999087 3.218286 8.411541 0.548432 1.143728 -0.744009 -0.015182 0.007421 0.032761 0.036863 0.000462 0.001213 0.006926 0.027630 0.034163 -0.020992 0.007798 0.013194 1.706376 1.761875 -0.084137 -0.355358 1.344524 0.162173 2.012729 0.000007 7 H 14.795313 4.431390 8.772479 0.118127 1.182449 0.90253281E+01 0.91172547E+02 1.834288 1.746577 -1.153455 2.326031 0.996789 3.609362 10.197582 0.478367 1.267488 -0.711749 0.018493 -0.008065 -0.030408 0.036492 -0.002442 -0.002195 0.005875 0.006116 0.040178 -0.011611 -0.003578 0.015189 1.870139 2.004406 -0.023625 -0.324456 1.456065 0.104444 2.149948 0.000000 8 H 10.313685 4.891902 11.557934 0.122128 1.162494 0.86866486E+01 0.86438014E+02 1.777475 1.684831 -1.141190 2.336818 0.996891 3.474569 9.569018 0.502299 1.225438 -0.721749 -0.019270 0.004886 0.032117 0.037771 -0.001593 -0.003802 0.003950 0.007068 0.039226 -0.010853 -0.003792 0.014645 1.818480 2.089192 -0.060519 -0.404310 1.363176 0.122555 2.003072 0.000004 9 H 10.315433 4.126737 7.593714 0.119683 1.261888 0.94453575E+01 0.95490315E+02 1.846910 1.735339 -1.064293 2.374041 0.997145 3.451012 9.422380 0.506738 1.195588 -0.729905 -0.019228 -0.005270 -0.035807 0.040984 0.002899 0.003876 0.004502 0.009826 0.043696 -0.013413 -0.002886 0.016299 1.881346 1.990360 0.071183 0.327951 1.424462 0.172673 2.229216 0.000006 10 H 12.599749 4.144947 7.567461 0.108300 1.082851 0.75404771E+01 0.72989060E+02 1.739796 1.599184 -1.000652 2.397925 0.996636 3.567783 9.939748 0.497528 1.271832 -0.709548 0.014841 -0.004674 -0.032518 0.036049 -0.001366 -0.002695 0.005523 0.029512 0.027971 -0.020467 0.007333 0.013134 1.824794 1.716849 -0.053014 -0.413923 1.349362 0.195513 2.408169 0.000002 11 H 6.913335 13.333911 8.542764 0.120740 1.206454 0.89917883E+01 0.89899797E+02 1.792777 1.691791 -1.161584 2.325868 0.996643 3.474024 9.469224 0.513233 1.193654 -0.729336 0.003137 0.014164 -0.034368 0.037304 0.001091 0.000362 -0.000678 -0.004921 0.048126 -0.010721 -0.005346 0.016067 1.830956 1.367143 0.054219 -0.008650 1.990607 -0.356109 2.135117 0.000003 12 H 6.954669 11.399720 12.818084 0.123300 1.076748 0.77261761E+01 0.75929027E+02 1.795654 1.669277 -1.180746 2.322556 0.995150 3.669799 10.611836 0.460829 1.352457 -0.692413 -0.000419 -0.011580 0.036668 0.038456 0.003566 0.004095 0.005477 -0.020438 0.037751 -0.017459 0.001376 0.016082 1.868418 1.423704 -0.005054 0.032467 1.848138 -0.444688 2.333411 0.000002 13 H 5.921494 0.633345 12.564741 0.112327 1.192562 0.87361192E+01 0.87218091E+02 1.819224 1.696913 -1.109233 2.347097 0.996782 3.547105 9.845397 0.496348 1.236037 -0.718840 0.006547 0.018742 0.033471 0.038915 0.003720 0.006485 0.001348 -0.010899 0.048662 -0.015783 -0.002003 0.017786 1.888392 1.420219 0.120832 0.066243 2.178602 0.504941 2.066356 0.000001 14 H 6.620516 9.157084 11.792900 0.122301 1.062381 0.78121303E+01 0.77644663E+02 1.828984 1.714499 -1.485660 2.176576 0.991965 3.941165 11.784215 0.436745 1.411030 -0.679304 0.000731 -0.015584 0.033124 0.036615 -0.000618 -0.000328 -0.004180 -0.007311 0.018230 -0.006789 -0.001550 0.008339 1.910270 1.492276 0.026685 0.107853 1.890763 -0.327095 2.347770 0.000002 15 H 5.837663 8.880203 7.889061 0.099462 1.140815 0.83652869E+01 0.83307134E+02 1.814637 1.695194 -1.183398 2.299990 0.996281 3.750116 10.683023 0.477436 1.288218 -0.705537 -0.008858 -0.018738 -0.028279 0.035061 0.003046 0.008293 0.002027 -0.006569 0.031142 -0.012067 -0.002001 0.014068 1.889633 1.498765 0.222047 0.195714 1.955653 0.412919 2.214480 0.000003 16 H 6.114345 11.082618 7.526768 0.120929 1.193465 0.86858143E+01 0.85803377E+02 1.765083 1.653281 -0.972199 2.416529 0.998187 3.334042 8.934587 0.525410 1.180088 -0.733886 -0.004986 0.011855 -0.033367 0.035760 0.004873 0.007904 -0.003709 -0.022796 0.019819 -0.018577 0.007340 0.011237 1.806073 1.371025 -0.017883 0.095437 1.700107 -0.254630 2.347086 0.000001 17 H 2.052094 2.320534 0.765278 0.102861 1.208281 0.86159237E+01 0.86097981E+02 1.868543 1.708909 -1.079358 2.363445 0.996734 3.605591 10.157042 0.482223 1.271063 -0.710707 -0.019009 -0.042343 -0.013571 0.048357 0.004582 0.004023 -0.005750 -0.033703 -0.003648 -0.018240 -0.001166 0.019406 1.970838 1.640265 0.415974 0.251069 2.385303 0.520533 1.886946 0.000000 18 H 2.977982 2.327832 2.855026 0.126167 1.125145 0.84168314E+01 0.82574348E+02 1.705292 1.636528 -0.869220 2.469711 0.999138 3.275090 8.773925 0.523215 1.193245 -0.731150 -0.004786 -0.033871 0.018839 0.039052 0.006417 0.009258 -0.005461 -0.028299 -0.003886 -0.020422 0.003474 0.016948 1.715094 1.421382 -0.034058 0.163878 1.956687 -0.323329 1.767213 0.000002 19 H 2.899887 6.244905 2.839274 0.126603 0.941037 0.68049072E+01 0.65509936E+02 1.706021 1.616752 -1.325710 2.257104 0.992737 3.819105 11.334414 0.441698 1.440443 -0.674054 -0.005476 0.026479 0.018217 0.032604 -0.007641 0.005713 0.006409 -0.010547 0.003906 -0.014209 0.003983 0.010227 1.756148 1.384135 0.053857 0.114841 2.140346 0.309942 1.743962 0.000001 20 H 1.955185 6.122460 0.792844 0.095969 1.065965 0.76211018E+01 0.74981125E+02 1.807147 1.673667 -1.242056 2.280001 0.994475 3.879429 11.392565 0.451669 1.378326 -0.686010 -0.026382 0.039521 -0.015491 0.049979 -0.009430 0.009693 -0.002931 -0.013430 0.007396 -0.015999 0.000990 0.015009 1.896466 1.627008 -0.334336 0.229262 2.265585 -0.358348 1.796804 0.000002 21 H 4.344777 2.422915 4.497159 0.134809 1.094419 0.78868619E+01 0.75708441E+02 1.637980 1.554762 -0.885139 2.467077 0.999077 3.148120 8.193498 0.555151 1.149356 -0.742114 -0.007102 -0.033746 -0.013960 0.037204 0.000583 0.005415 0.001101 -0.032805 0.002060 -0.018293 0.002125 0.016168 1.654355 1.350380 0.028271 0.163957 1.947141 0.310309 1.665543 0.000005 22 H 5.257278 2.566104 6.617098 0.100469 1.225768 0.85639987E+01 0.84189210E+02 1.789497 1.631424 -0.935124 2.428897 0.998626 3.349935 8.916339 0.534611 1.165436 -0.737166 0.007584 -0.042745 0.024099 0.049652 0.000735 0.009961 -0.000030 -0.028745 -0.021132 -0.019098 0.001182 0.017916 1.878771 1.491142 -0.314195 0.268889 2.216043 -0.526790 1.929126 0.000005 23 H 4.205884 6.204509 6.938699 0.090230 1.110905 0.78534073E+01 0.77445625E+02 1.826603 1.675208 -1.157079 2.321744 0.994766 3.784321 10.938969 0.463508 1.340018 -0.694459 -0.011631 0.034708 0.029362 0.046926 -0.012569 0.004481 0.008403 -0.007143 -0.004312 -0.017234 0.002276 0.014958 1.914485 1.500612 -0.150521 -0.036440 2.123527 0.595113 2.119315 0.000002 24 H 3.159566 6.124069 4.897519 0.131933 0.920109 0.65680257E+01 0.62331044E+02 1.650146 1.565996 -1.082363 2.374493 0.996176 3.610082 10.449848 0.460956 1.400160 -0.682563 -0.027538 0.023052 -0.009672 0.037192 -0.012427 0.005846 0.003032 -0.002895 0.004017 -0.015599 0.003471 0.012128 1.684671 1.638381 -0.353750 0.220657 1.753075 -0.128076 1.662557 0.000002 25 H 4.114586 8.531183 0.384608 0.117627 1.124528 0.80691185E+01 0.79443550E+02 1.791575 1.663180 -1.004058 2.402741 0.997568 3.532289 9.926012 0.483938 1.285534 -0.707622 -0.017728 -0.005519 -0.037798 0.042112 0.000086 0.001192 0.007601 0.014168 0.052421 -0.017476 -0.001718 0.019194 1.863692 1.985016 0.051240 0.524666 1.435997 0.066802 2.170063 0.000004 26 H 6.414655 8.498935 0.366231 0.116797 1.156652 0.84895147E+01 0.82897794E+02 1.693869 1.609116 -0.832755 2.481374 0.999087 3.218286 8.411545 0.548432 1.143730 -0.744009 0.015182 -0.007421 -0.032761 0.036863 0.000462 0.001213 0.006926 0.027630 0.034163 -0.020992 0.007798 0.013194 1.706377 1.761876 -0.084137 -0.355358 1.344525 0.162174 2.012731 0.000007 27 H 4.107261 9.287489 4.354079 0.118127 1.182450 0.90253330E+01 0.91172603E+02 1.834288 1.746577 -1.153455 2.326031 0.996789 3.609363 10.197583 0.478367 1.267487 -0.711749 -0.018493 0.008065 0.030408 0.036492 -0.002442 -0.002195 0.005875 0.006116 0.040178 -0.011611 -0.003578 0.015189 1.870139 2.004406 -0.023625 -0.324456 1.456065 0.104444 2.149948 0.000000 28 H 8.588889 8.826977 1.568624 0.122128 1.162494 0.86866541E+01 0.86438085E+02 1.777476 1.684831 -1.141191 2.336818 0.996891 3.474570 9.569023 0.502299 1.225439 -0.721749 0.019270 -0.004886 -0.032117 0.037771 -0.001593 -0.003802 0.003950 0.007068 0.039226 -0.010853 -0.003792 0.014645 1.818481 2.089193 -0.060519 -0.404311 1.363176 0.122556 2.003074 0.000004 29 H 8.587141 9.592142 5.532844 0.119683 1.261888 0.94453555E+01 0.95490284E+02 1.846909 1.735339 -1.064293 2.374041 0.997145 3.451012 9.422378 0.506738 1.195588 -0.729905 0.019228 0.005270 0.035807 0.040984 0.002899 0.003876 0.004502 0.009826 0.043696 -0.013413 -0.002886 0.016299 1.881345 1.990359 0.071183 0.327951 1.424461 0.172673 2.229215 0.000005 30 H 6.302825 9.573932 5.559097 0.108299 1.082851 0.75404768E+01 0.72989059E+02 1.739796 1.599185 -1.000652 2.397925 0.996636 3.567783 9.939749 0.497528 1.271832 -0.709548 -0.014841 0.004674 0.032518 0.036049 -0.001366 -0.002695 0.005523 0.029512 0.027971 -0.020467 0.007333 0.013134 1.824794 1.716850 -0.053014 -0.413923 1.349362 0.195513 2.408170 0.000002 31 H 11.989239 0.384968 4.583794 0.120740 1.206454 0.89917898E+01 0.89899817E+02 1.792778 1.691791 -1.161584 2.325868 0.996643 3.474024 9.469225 0.513233 1.193654 -0.729336 -0.003137 -0.014164 0.034368 0.037304 0.001091 0.000362 -0.000678 -0.004921 0.048126 -0.010721 -0.005346 0.016067 1.830956 1.367143 0.054219 -0.008650 1.990608 -0.356109 2.135118 0.000003 32 H 11.947905 2.319159 0.308474 0.123300 1.076748 0.77261760E+01 0.75929027E+02 1.795654 1.669277 -1.180746 2.322556 0.995150 3.669799 10.611836 0.460829 1.352457 -0.692413 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1.695194 -1.183398 2.299990 0.996281 3.750116 10.683024 0.477436 1.288218 -0.705537 0.008858 0.018738 0.028279 0.035061 0.003046 0.008293 0.002027 -0.006569 0.031142 -0.012067 -0.002001 0.014068 1.889633 1.498765 0.222047 0.195714 1.955653 0.412919 2.214481 0.000003 36 H 12.788229 2.636261 5.599790 0.120929 1.193465 0.86858197E+01 0.85803443E+02 1.765084 1.653282 -0.972200 2.416528 0.998187 3.334043 8.934590 0.525410 1.180088 -0.733886 0.004986 -0.011855 0.033367 0.035760 0.004873 0.007904 -0.003709 -0.022796 0.019819 -0.018577 0.007340 0.011237 1.806073 1.371025 -0.017883 0.095438 1.700108 -0.254630 2.347086 0.000001 37 H 16.850480 11.398345 12.361280 0.102861 1.208281 0.86159229E+01 0.86097976E+02 1.868543 1.708909 -1.079358 2.363445 0.996734 3.605591 10.157044 0.482223 1.271064 -0.710707 0.019009 0.042343 0.013571 0.048357 0.004582 0.004023 -0.005750 -0.033703 -0.003648 -0.018240 -0.001166 0.019406 1.970839 1.640265 0.415975 0.251069 2.385304 0.520533 1.886947 0.000000 38 H 15.924592 11.391047 10.271532 0.126167 1.125145 0.84168358E+01 0.82574404E+02 1.705293 1.636529 -0.869220 2.469711 0.999138 3.275091 8.773929 0.523215 1.193245 -0.731150 0.004786 0.033871 -0.018839 0.039052 0.006417 0.009258 -0.005461 -0.028299 -0.003886 -0.020422 0.003474 0.016948 1.715094 1.421382 -0.034058 0.163878 1.956688 -0.323329 1.767213 0.000002 39 H 16.002687 7.473974 10.287284 0.126603 0.941037 0.68049081E+01 0.65509946E+02 1.706021 1.616752 -1.325710 2.257104 0.992737 3.819105 11.334413 0.441698 1.440442 -0.674054 0.005476 -0.026479 -0.018217 0.032604 -0.007641 0.005713 0.006409 -0.010547 0.003906 -0.014209 0.003983 0.010227 1.756148 1.384135 0.053857 0.114841 2.140346 0.309942 1.743962 0.000001 40 H 16.947389 7.596419 12.333714 0.095969 1.065965 0.76211022E+01 0.74981131E+02 1.807147 1.673668 -1.242056 2.280001 0.994475 3.879429 11.392566 0.451669 1.378326 -0.686010 0.026382 -0.039521 0.015491 0.049979 -0.009430 0.009693 -0.002931 -0.013430 0.007396 -0.015999 0.000990 0.015009 1.896466 1.627008 -0.334336 0.229262 2.265586 -0.358348 1.796805 0.000002 41 H 14.557797 11.295964 8.629399 0.134809 1.094419 0.78868654E+01 0.75708492E+02 1.637981 1.554763 -0.885139 2.467077 0.999077 3.148120 8.193502 0.555151 1.149357 -0.742114 0.007102 0.033746 0.013960 0.037204 0.000583 0.005415 0.001101 -0.032805 0.002060 -0.018293 0.002125 0.016168 1.654356 1.350381 0.028271 0.163957 1.947143 0.310309 1.665545 0.000005 42 H 13.645296 11.152775 6.509460 0.100469 1.225768 0.85639987E+01 0.84189210E+02 1.789497 1.631424 -0.935124 2.428897 0.998626 3.349935 8.916339 0.534611 1.165436 -0.737166 -0.007584 0.042745 -0.024099 0.049652 0.000735 0.009961 -0.000030 -0.028745 -0.021132 -0.019098 0.001182 0.017916 1.878771 1.491142 -0.314195 0.268889 2.216043 -0.526790 1.929126 0.000005 43 H 14.696690 7.514370 6.187859 0.090230 1.110905 0.78534073E+01 0.77445624E+02 1.826603 1.675208 -1.157079 2.321744 0.994766 3.784321 10.938969 0.463508 1.340018 -0.694459 0.011631 -0.034708 -0.029362 0.046926 -0.012569 0.004481 0.008403 -0.007143 -0.004312 -0.017234 0.002276 0.014958 1.914485 1.500612 -0.150521 -0.036440 2.123527 0.595113 2.119315 0.000002 44 H 15.743008 7.594810 8.229039 0.131933 0.920109 0.65680257E+01 0.62331044E+02 1.650146 1.565996 -1.082363 2.374493 0.996176 3.610082 10.449848 0.460956 1.400160 -0.682563 0.027538 -0.023052 0.009672 0.037192 -0.012427 0.005846 0.003032 -0.002895 0.004017 -0.015599 0.003471 0.012128 1.684671 1.638381 -0.353750 0.220657 1.753075 -0.128076 1.662557 0.000002 45 C 16.492154 4.833678 10.701689 0.583919 24.042517 0.25661468E+03 0.53639530E+04 7.764767 5.718649 -0.047990 2.038649 0.999530 22.768811 64.662682 0.613149 0.477900 -1.013634 0.065647 -0.010673 -0.001892 0.066536 0.000819 0.000919 -0.004530 -0.178245 -0.091949 -0.073822 -0.030781 0.104603 9.528803 14.910538 -0.065906 0.636448 4.772398 0.188071 8.903472 0.000002 46 C 15.001159 4.816911 10.725579 -0.030076 38.832447 0.44472282E+03 0.10456923E+05 9.961742 7.007628 -0.024124 1.991089 0.999364 27.625250 78.003290 0.629083 0.414080 -1.071606 -0.049745 -0.008770 0.012324 0.051994 -0.006348 -0.003821 0.000195 -0.009916 0.014102 -0.011123 0.003745 0.007378 12.698311 21.809229 0.690863 1.481965 5.474515 0.864977 10.811190 0.000002 47 C 14.305282 5.039491 11.936504 -0.117405 35.541873 0.45279316E+03 0.10779985E+05 9.461165 7.155115 0.029620 1.975201 0.999738 29.881938 87.134610 0.606769 0.423999 -1.056851 -0.002520 -0.012302 -0.025053 0.028024 -0.000691 0.011714 0.012245 -0.014974 0.097285 -0.026656 -0.011157 0.037813 11.077894 17.837159 0.180399 0.482974 5.155491 0.609986 10.241030 0.000011 48 C 12.944729 5.040828 11.947268 -0.143086 35.107103 0.42501535E+03 0.99211399E+04 9.230587 6.821033 0.149713 2.012278 0.999748 29.426638 83.893747 0.639178 0.410513 -1.069574 0.006036 -0.005104 -0.014902 0.016869 -0.005135 -0.017812 0.007661 0.017814 0.072326 -0.022605 -0.011814 0.034419 10.849178 17.602691 0.544077 2.127302 4.921955 1.114812 10.022889 0.000013 49 C 12.197619 4.782480 10.781236 0.084770 36.857147 0.40168943E+03 0.92196823E+04 9.710421 6.723279 -0.127500 1.973232 0.999317 26.309940 73.707895 0.632379 0.421991 -1.065171 -0.006424 -0.000275 0.010592 0.012391 0.001086 0.012068 0.000798 0.035057 -0.003989 -0.016913 -0.007084 0.023997 12.421324 21.837904 0.965116 2.780200 4.974451 1.150653 10.451617 0.000007 50 C 12.902438 4.548162 9.560203 0.079177 37.018861 0.41164410E+03 0.95065925E+04 9.740240 6.805764 -0.120774 1.972294 0.999279 26.520956 74.539412 0.628550 0.421952 -1.065148 0.004881 -0.002952 -0.009351 0.010954 -0.000252 0.014521 0.001628 0.044073 -0.011323 -0.020398 -0.009747 0.030144 12.338003 20.856849 1.178480 3.064117 5.075496 1.253634 11.081665 0.000003 51 C 14.315561 4.579498 9.578581 -0.174488 39.243058 0.46704317E+03 0.11217145E+05 10.107504 7.249901 -0.005761 1.953344 0.999652 30.810581 90.538090 0.604286 0.422025 -1.057006 -0.009911 -0.008006 0.011518 0.017175 -0.013584 -0.025666 0.004192 -0.050520 0.040534 -0.045376 0.013119 0.032257 12.630978 21.547040 1.275074 3.376933 5.540702 1.019445 10.805191 0.000002 52 C 10.794704 4.750508 10.750520 -0.165774 39.220679 0.45489562E+03 0.10836565E+05 10.097941 7.146827 -0.006810 1.957628 0.999624 30.328793 88.303795 0.610633 0.421062 -1.059278 0.008130 -0.001601 -0.008609 0.011948 -0.008245 -0.024371 -0.004170 -0.046770 0.032120 -0.041794 0.019443 0.022351 12.813691 23.423107 0.713226 2.050124 5.195035 0.931651 9.822931 0.000013 53 C 10.096824 4.522855 9.595514 -0.008594 40.756237 0.42664420E+03 0.98954268E+04 10.269476 6.818406 -0.010550 2.002083 0.999244 26.919519 74.678862 0.646259 0.408631 -1.078731 0.042225 -0.000424 -0.015338 0.044926 0.001797 -0.002710 -0.007216 -0.020768 0.015351 -0.013369 -0.000802 0.014171 14.082602 26.169830 -0.252903 -1.311888 5.299714 1.065895 10.778261 0.000008 54 C 10.794773 4.291521 8.396928 -0.100028 34.996942 0.42089223E+03 0.98483581E+04 9.378387 6.898301 -0.044532 1.957623 0.999656 29.425811 85.325068 0.617403 0.423979 -1.055874 -0.001377 0.015255 0.023486 0.028039 0.003815 0.013210 -0.005726 -0.029497 0.045942 -0.027414 0.006524 0.020890 11.285164 18.206346 -0.142962 -2.043814 4.924100 1.144487 10.725047 0.000012 55 C 12.143908 4.303954 8.385114 -0.157526 38.089452 0.45287619E+03 0.10763787E+05 9.831116 7.095677 0.143914 2.007923 0.999799 30.075472 87.130388 0.618132 0.416907 -1.063158 -0.007558 0.013263 0.016921 0.022789 -0.008631 -0.019757 0.000448 0.018843 0.074099 -0.026320 -0.009017 0.035336 11.858653 17.974759 0.668266 1.278789 5.212476 1.440665 12.388724 0.000007 56 C 8.590533 4.563430 9.623605 0.600193 24.850246 0.24920876E+03 0.51516821E+04 7.935822 5.606542 -0.017863 2.055940 0.999474 22.142387 61.770043 0.626415 0.472997 -1.020091 -0.062220 0.004061 0.001819 0.062379 0.008472 0.001816 -0.008223 -0.195977 -0.113661 -0.079524 -0.038199 0.117723 10.358873 18.329178 -0.309095 -1.010606 4.404363 0.297593 8.343078 0.000005 57 C 5.916493 2.173634 10.378776 0.603022 25.182049 0.25041150E+03 0.51838757E+04 7.974763 5.609905 -0.028474 2.049003 0.999537 22.216280 62.062890 0.627795 0.471290 -1.020797 0.009792 0.064937 -0.003841 0.065783 -0.014696 -0.003405 0.003417 0.188908 -0.109582 -0.077568 -0.036375 0.113943 10.374351 4.565685 1.285162 -0.014067 17.612544 -0.489926 8.944824 0.000001 58 C 5.775150 0.688263 10.515554 -0.020213 41.312995 0.43509980E+03 0.10138589E+05 10.333167 6.870736 -0.006829 1.997627 0.999257 27.192854 75.549773 0.646054 0.406864 -1.080176 0.000333 -0.045103 0.011912 0.046650 -0.003231 -0.004138 -0.000574 0.023319 0.012655 -0.014280 0.002214 0.012065 14.260138 5.473880 2.437532 0.223583 26.489096 -0.272710 10.817437 0.000002 59 C 6.920539 12.938163 9.407148 -0.172560 40.103072 0.46415621E+03 0.11107103E+05 10.213479 7.201239 -0.023027 1.946282 0.999579 30.674781 89.356938 0.610925 0.418969 -1.061164 0.011828 -0.003951 0.009708 0.015804 -0.005392 -0.003958 -0.016842 0.053095 0.061834 -0.042094 0.016267 0.025827 13.066963 5.541821 2.665358 0.402938 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-0.032586 0.002707 -0.001089 -0.040335 -0.038155 0.007615 0.030540 8.901449 5.770654 1.134893 2.931073 9.207383 0.512002 11.726312 0.000000 104 C 15.970548 10.581888 10.767059 -0.190641 33.258881 0.45788174E+03 0.10901889E+05 8.998970 7.157177 0.156646 2.019700 0.999374 29.956741 86.581780 0.613192 0.419529 -1.062546 0.019173 -0.019383 -0.007729 0.028338 0.001064 -0.006242 -0.017988 -0.044905 -0.058516 -0.027337 -0.010675 0.038012 10.274019 6.928288 1.217665 4.273867 9.623106 1.241084 14.270663 0.000008 105 C 15.458328 9.365181 10.192772 0.111606 33.818252 0.37783905E+03 0.85551467E+04 9.264709 6.569226 -0.012720 2.020771 0.999452 25.705399 71.926079 0.631586 0.428305 -1.059415 -0.008972 0.007372 0.008735 0.014531 0.003203 -0.015273 0.004319 0.037551 0.021005 -0.023790 -0.003172 0.026961 11.898445 8.417892 -0.046439 6.791220 9.072932 0.084885 18.204510 0.000002 106 C 14.850166 9.316121 8.848875 0.136655 33.209647 0.36542597E+03 0.82003991E+04 9.155628 6.459113 -0.063760 2.007376 0.999241 25.330509 70.423898 0.637519 0.428132 -1.060152 -0.018683 -0.014396 -0.000612 0.023594 0.022866 -0.001238 -0.007348 0.037688 -0.029602 -0.026928 -0.008045 0.034973 11.787728 7.513784 -1.236892 5.705912 8.537056 0.099585 19.312344 0.000003 107 C 16.000900 8.302475 10.751439 -0.174712 32.997539 0.43438446E+03 0.10293935E+05 9.175044 7.120985 -0.178171 1.930440 0.997541 29.776578 88.267693 0.590421 0.437761 -1.042438 0.015852 0.003157 0.006828 0.017546 0.007443 -0.023463 0.013350 0.031250 -0.012593 -0.031849 -0.000830 0.032679 10.763835 7.291091 -0.802819 4.569805 10.345557 -0.376275 14.654858 0.000005 108 C 16.555183 8.385537 11.980741 0.121833 27.092159 0.33030204E+03 0.73086858E+04 8.104157 6.240520 -0.031094 2.020443 0.999015 25.814940 73.923624 0.626061 0.442142 -1.039939 -0.007859 0.055740 0.002018 0.056328 0.000197 -0.033698 -0.011128 0.036612 -0.064647 -0.041292 -0.005124 0.046416 9.534450 6.114786 -0.449079 3.227716 9.791096 1.186717 12.697468 0.000003 109 C 14.452854 10.448597 8.214206 -0.192742 33.844317 0.42122398E+03 0.97944666E+04 9.001637 6.791111 0.241558 2.050203 0.999799 29.161948 82.531707 0.641562 0.410582 -1.071295 0.006012 -0.001879 -0.008140 0.010293 0.011039 -0.007603 0.016571 -0.025187 -0.025027 -0.025200 -0.001140 0.026340 10.565195 7.112163 -1.319495 4.883214 9.358591 -0.681776 15.224831 0.000014 110 C 13.892431 10.348660 6.951038 0.105759 27.064570 0.31475601E+03 0.68103137E+04 7.834269 5.906597 0.347371 2.133826 0.999849 25.171478 68.905220 0.681053 0.415654 -1.067126 0.005406 -0.056628 -0.009678 0.057703 0.002467 -0.017344 -0.015106 0.017438 -0.080784 -0.036982 0.007125 0.029857 9.162508 5.813698 -0.793921 3.647893 8.818798 0.033984 12.855026 0.000009 111 C 14.515850 8.252108 6.758471 0.097703 28.496504 0.33402253E+03 0.73662895E+04 8.206499 6.144552 0.249893 2.099703 0.999775 25.783221 72.243136 0.655235 0.423873 -1.057451 -0.033299 0.049289 0.000690 0.059487 0.015164 -0.025710 0.008224 0.014767 -0.077967 -0.041524 0.005712 0.035811 9.784100 6.987138 -1.636725 3.773629 8.366424 0.961482 13.998739 0.000003 112 C 15.131393 8.278489 7.981210 -0.190923 35.402912 0.45613027E+03 0.10848748E+05 9.389571 7.134278 0.253244 2.058447 0.999561 29.545519 85.321559 0.615422 0.418449 -1.063333 0.001159 0.013558 0.001841 0.013731 -0.001626 -0.004007 -0.017870 0.005645 -0.041145 -0.025312 0.010095 0.015217 11.239194 7.760310 -1.195787 4.542146 8.960999 1.985606 16.996273 0.000006 113 N 2.304442 4.242868 0.389071 -0.184724 34.081974 0.45281618E+03 0.10561556E+05 8.823362 6.894976 0.091792 2.093725 0.996719 26.128665 70.520125 0.666999 0.393709 -1.098953 0.059550 -0.008935 0.121889 0.135952 -0.001193 -0.031525 0.000261 -0.037767 -0.197262 -0.076711 0.024895 0.051815 10.478674 5.598068 0.272781 1.933182 10.686930 0.921853 15.151025 0.000003 114 N 5.226699 4.525874 6.815309 -0.176110 32.827208 0.43010274E+03 0.98794943E+04 8.562804 6.683020 0.177077 2.120943 0.997414 25.809528 68.581132 0.684761 0.389408 -1.104658 -0.058781 -0.002483 -0.120215 0.133839 -0.008969 -0.045897 -0.007656 -0.051525 -0.144552 -0.077371 0.025999 0.051372 10.118956 7.819518 -1.177480 4.309324 9.450602 0.830615 13.086747 0.000006 115 N 16.598132 9.476011 12.737487 -0.184724 34.081975 0.45281619E+03 0.10561556E+05 8.823362 6.894977 0.091792 2.093725 0.996719 26.128665 70.520127 0.666999 0.393709 -1.098953 -0.059550 0.008935 -0.121889 0.135952 -0.001193 -0.031525 0.000261 -0.037767 -0.197262 -0.076711 0.024895 0.051815 10.478675 5.598068 0.272781 1.933182 10.686931 0.921853 15.151026 0.000003 116 N 13.675875 9.193005 6.311249 -0.176110 32.827202 0.43010265E+03 0.98794915E+04 8.562802 6.683018 0.177078 2.120944 0.997414 25.809526 68.581121 0.684761 0.389408 -1.104658 0.058781 0.002483 0.120215 0.133839 -0.008969 -0.045897 -0.007656 -0.051525 -0.144552 -0.077371 0.025999 0.051372 10.118954 7.819517 -1.177480 4.309323 9.450600 0.830615 13.086744 0.000006 117 O 17.112264 4.974979 11.790668 -0.538456 38.544912 0.58732090E+03 0.14404749E+05 9.069387 7.506896 0.252391 2.148094 0.993966 27.211348 71.763982 0.694064 0.359813 -1.140690 0.000256 -0.004600 -0.023889 0.024329 0.007299 0.057563 0.000737 -0.058928 -0.015673 -0.074856 0.030126 0.044730 10.640389 13.390036 -0.163120 4.062946 6.822060 -0.336806 11.709071 0.000006 118 O 4.078722 4.748809 9.566373 -0.597200 41.975828 0.65252789E+03 0.16492257E+05 9.660272 7.971969 0.091175 2.056861 0.996744 29.103566 78.871355 0.663532 0.365227 -1.132208 -0.007199 -0.009646 0.030002 0.032327 0.002568 -0.063527 -0.006834 -0.099536 0.009810 -0.093244 0.039340 0.053904 11.060365 14.070318 -0.785732 -4.697538 6.690421 0.373561 12.420355 0.000002 119 O 8.030369 4.655794 10.732274 -0.577295 40.275864 0.57473135E+03 0.14060252E+05 9.404328 7.430796 0.219972 2.106833 0.998084 28.216008 75.021564 0.694930 0.360277 -1.137043 0.012611 -0.002603 -0.025994 0.029009 0.004798 -0.059339 -0.002129 -0.119613 -0.023015 -0.095935 0.031628 0.064307 11.495406 16.796313 -0.577343 -6.273008 6.042599 0.533067 11.647306 0.000006 120 O 7.995940 4.507399 8.513886 -0.545490 31.451549 0.47309387E+03 0.11011211E+05 7.861411 6.657708 0.407956 2.181964 0.998498 27.098878 70.008746 0.749005 0.351345 -1.145550 -0.000762 0.003461 0.024820 0.025071 0.005755 0.062006 -0.006367 -0.046885 -0.046774 -0.078295 0.031896 0.046400 8.958129 13.424208 -0.089288 2.723951 5.040106 0.102279 8.410073 0.000014 121 O 5.936514 2.643489 9.201192 -0.561028 37.521204 0.54575901E+03 0.13174005E+05 8.941330 7.224511 0.203643 2.112647 0.996989 27.774567 73.247742 0.707525 0.358631 -1.138858 0.007415 0.003393 0.026977 0.028182 -0.007948 -0.005189 -0.062457 0.078697 0.030625 -0.086047 0.034994 0.051053 10.602975 5.855725 0.378566 -0.043471 14.351713 -5.226945 11.601485 0.000005 122 O 5.969959 2.842576 11.439008 -0.551068 39.448978 0.56726974E+03 0.13835463E+05 9.305227 7.419293 0.166327 2.108835 0.996183 27.643731 73.440298 0.690137 0.363887 -1.133966 0.002293 -0.001618 -0.025152 0.025308 -0.002428 0.005242 0.065319 0.072474 -0.055095 -0.088387 0.041592 0.046796 11.221238 6.134053 1.262028 0.437039 16.622792 4.801262 10.906870 0.000003 123 O 6.097511 6.625534 8.907551 -0.555683 37.310544 0.55880486E+03 0.13581929E+05 8.914787 7.348921 0.244105 2.127675 0.997000 27.823745 73.862694 0.695323 0.362425 -1.134769 0.018178 -0.000563 0.024303 0.030354 0.002977 0.002916 0.071731 0.062014 -0.036579 -0.090564 0.036106 0.054458 10.314948 6.235318 0.888852 0.864483 14.224788 4.345593 10.484737 0.000008 124 O 6.242118 6.809150 11.143791 -0.547388 37.828420 0.57209129E+03 0.13987989E+05 9.029319 7.466231 0.140390 2.103671 0.995409 27.620604 73.562963 0.685563 0.365400 -1.132355 0.008386 -0.002522 -0.018010 0.020026 -0.006834 -0.013360 -0.053382 0.085519 0.038971 -0.081277 0.031960 0.049317 10.542433 6.292187 -0.347557 0.153459 13.535090 -4.539163 11.800021 0.000008 125 O 1.790310 8.743900 1.335890 -0.538456 38.544910 0.58732086E+03 0.14404748E+05 9.069387 7.506896 0.252391 2.148094 0.993966 27.211347 71.763980 0.694064 0.359813 -1.140690 -0.000256 0.004600 0.023889 0.024329 0.007299 0.057563 0.000737 -0.058928 -0.015673 -0.074856 0.030126 0.044730 10.640389 13.390036 -0.163120 4.062946 6.822059 -0.336806 11.709071 0.000006 126 O 14.823852 8.970070 3.560185 -0.597200 41.975823 0.65252779E+03 0.16492254E+05 9.660271 7.971969 0.091175 2.056861 0.996744 29.103564 78.871348 0.663532 0.365227 -1.132208 0.007199 0.009646 -0.030002 0.032327 0.002568 -0.063527 -0.006834 -0.099536 0.009810 -0.093244 0.039340 0.053904 11.060364 14.070317 -0.785732 -4.697538 6.690421 0.373561 12.420354 0.000002 127 O 10.872205 9.063085 2.394284 -0.577295 40.275869 0.57473142E+03 0.14060254E+05 9.404329 7.430797 0.219972 2.106833 0.998084 28.216008 75.021569 0.694930 0.360277 -1.137043 -0.012611 0.002603 0.025994 0.029009 0.004798 -0.059339 -0.002129 -0.119613 -0.023014 -0.095935 0.031628 0.064307 11.495408 16.796317 -0.577343 -6.273009 6.042599 0.533067 11.647308 0.000006 128 O 10.906634 9.211480 4.612672 -0.545490 31.451550 0.47309388E+03 0.11011211E+05 7.861411 6.657709 0.407956 2.181964 0.998498 27.098878 70.008747 0.749005 0.351345 -1.145550 0.000762 -0.003461 -0.024820 0.025071 0.005755 0.062006 -0.006367 -0.046884 -0.046774 -0.078295 0.031896 0.046400 8.958129 13.424209 -0.089288 2.723951 5.040106 0.102279 8.410073 0.000014 129 O 12.966060 11.075390 3.925366 -0.561028 37.521202 0.54575898E+03 0.13174004E+05 8.941330 7.224511 0.203643 2.112647 0.996989 27.774566 73.247739 0.707525 0.358631 -1.138858 -0.007415 -0.003393 -0.026977 0.028182 -0.007948 -0.005189 -0.062457 0.078697 0.030625 -0.086047 0.034994 0.051053 10.602974 5.855725 0.378566 -0.043471 14.351712 -5.226944 11.601485 0.000005 130 O 12.932615 10.876303 1.687550 -0.551068 39.448977 0.56726971E+03 0.13835462E+05 9.305227 7.419293 0.166327 2.108835 0.996183 27.643730 73.440296 0.690137 0.363887 -1.133966 -0.002293 0.001618 0.025152 0.025308 -0.002428 0.005242 0.065319 0.072474 -0.055094 -0.088387 0.041592 0.046796 11.221238 6.134053 1.262028 0.437039 16.622791 4.801262 10.906870 0.000003 131 O 12.805063 7.093345 4.219007 -0.555683 37.310542 0.55880483E+03 0.13581928E+05 8.914787 7.348921 0.244105 2.127674 0.997000 27.823744 73.862692 0.695323 0.362425 -1.134769 -0.018178 0.000563 -0.024303 0.030354 0.002977 0.002916 0.071730 0.062014 -0.036579 -0.090564 0.036106 0.054458 10.314947 6.235318 0.888852 0.864483 14.224787 4.345592 10.484737 0.000008 132 O 12.660456 6.909729 1.982767 -0.547388 37.828419 0.57209127E+03 0.13987989E+05 9.029319 7.466231 0.140390 2.103671 0.995409 27.620603 73.562962 0.685563 0.365400 -1.132355 -0.008386 0.002522 0.018010 0.020026 -0.006834 -0.013360 -0.053382 0.085519 0.038971 -0.081277 0.031960 0.049317 10.542433 6.292187 -0.347557 0.153459 13.535090 -4.539163 11.800021 0.000008 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000621 The total net atomic charge of the unit cell is -0.000004 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= 125774 The rms potential error without charges in kcal/mol is= 6.02024 The rms potential error with partial charges in kcal/mol is= 0.68959 The RRMSE value at monopole order= 0.11455 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.67467 The RRMSE value at monopole order with cloud penetration is= 0.11207 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.54174 The RRMSE value at dipole order= 0.08999 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.51962 The RRMSE value at dipole order with cloud penetration= 0.08631 ****************************************************** 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.