204 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.761900 0.000000 0.000000 }, { -6.880951 13.771545 0.000000 }, { 0.000000 -2.815790 17.119983 }] Cu 5.320763 0.400007 12.570861 0.435541 Cu 3.867919 3.453609 10.650684 0.260968 Cu 7.058065 3.731612 12.596027 0.372676 Cu -1.560187 9.147853 13.109113 0.434864 Cu -3.013031 6.094251 15.029291 0.259966 Cu 0.177115 5.816248 13.083947 0.373233 Cu 1.560186 10.555748 4.549122 0.435570 Cu 3.013030 7.502146 6.469299 0.260939 Cu -0.177116 7.224143 4.523956 0.372674 Cu 8.441136 1.807902 4.010870 0.434652 Cu 9.893980 4.861504 2.090692 0.259989 Cu 6.703834 5.139507 4.036036 0.373288 Mo 6.196708 2.099234 10.642809 1.122380 Mo -0.684242 7.448626 15.037166 1.121534 Mo 0.684241 8.856521 6.477174 1.122331 Mo 7.565191 3.507129 2.082817 1.121619 H 1.228937 3.233032 9.196855 0.088305 H 0.352304 2.881065 7.116777 0.127620 H 4.004713 3.439932 5.577690 0.126902 H 4.757488 3.851025 7.683448 0.085608 H -0.293129 3.615641 5.045259 0.114669 H -1.122971 3.195221 2.929229 0.080841 H 2.245942 1.643816 1.828414 0.090265 H 3.162484 1.983420 3.899932 0.129147 H 3.122575 2.334865 13.334755 0.072775 H 2.109699 3.271228 15.127217 0.123957 H 4.107927 3.541313 0.356096 0.131833 H 5.134565 -0.093162 15.587745 0.111873 H 2.398699 5.574721 3.834876 0.079198 H 3.421208 4.595636 2.050974 0.125245 H 1.001866 3.918317 16.786143 0.123966 H 0.110095 7.665719 1.554494 0.087574 H 8.109887 6.314828 16.483120 0.089267 H 7.233254 9.482585 1.443215 0.127666 H -2.876238 8.923718 2.982301 0.128622 H -2.123462 8.512625 0.876543 0.084799 H 6.587821 8.748009 3.514733 0.114531 H 5.757978 9.168429 5.630762 0.082208 H -4.635009 10.719834 6.731577 0.090974 H -3.718466 10.380230 4.660059 0.127917 H -3.758376 7.212995 12.345220 0.075650 H 8.990649 6.276632 10.552758 0.124604 H -2.773024 8.822337 8.203896 0.129419 H -1.746386 9.641022 10.092230 0.112612 H 9.279649 6.788929 4.725115 0.080588 H -3.459742 7.768014 6.509018 0.123527 H 7.882816 5.629543 8.893831 0.125193 H 6.991045 4.697931 7.005497 0.086641 H 5.652012 7.722723 7.923128 0.088305 H 6.528645 8.074690 10.003206 0.127619 H 2.876236 7.515823 11.542293 0.126902 H 2.123461 7.104730 9.436535 0.085608 H 7.174078 7.340114 12.074724 0.114669 H 8.003920 7.760534 14.190754 0.080842 H 4.635007 9.311939 15.291569 0.090265 H 3.718465 8.972335 13.220051 0.129147 H 3.758374 8.620890 3.785228 0.072776 H 4.771250 7.684527 1.992766 0.123958 H 2.773022 7.414442 16.763887 0.131832 H 1.746384 11.048917 1.532238 0.111872 H 4.482250 5.381034 13.285107 0.079198 H 3.459741 6.360119 15.069009 0.125245 H 5.879083 7.037438 0.333840 0.123967 H 6.770854 3.290036 15.565489 0.087575 H -1.228938 4.640927 0.636863 0.089267 H -0.352305 1.473170 15.676768 0.127666 H 9.757187 2.032037 14.137682 0.128621 H 9.004411 2.443130 16.243440 0.084800 H 0.293128 2.207746 13.605250 0.114531 H 1.122971 1.787326 11.489221 0.082208 H 11.515958 0.235921 10.388406 0.090974 H 10.599415 0.575525 12.459924 0.127917 H 10.639325 3.742760 4.774763 0.075650 H -2.109700 4.679123 6.567225 0.124603 H 9.653973 2.133418 8.916087 0.129419 H 8.627335 1.314733 7.027753 0.112611 H -2.398700 4.166826 12.394868 0.080588 H 10.340691 3.187741 10.610965 0.123527 H -1.001867 5.326212 8.226152 0.125193 H -0.110096 6.257824 10.114486 0.086641 C 1.795928 3.282499 8.460696 0.085220 C 1.259214 3.064451 7.207513 -0.175691 C 2.076670 3.113704 6.070746 0.121633 C 3.410198 3.402389 6.291594 -0.170094 C 3.860213 3.634930 7.573880 0.089185 C 1.534452 2.852176 4.730251 0.102828 C 0.247714 3.205051 4.410108 -0.188404 C -0.250467 2.944967 3.127821 0.086742 C 1.717485 2.034219 2.485822 0.084619 C 2.285851 2.244849 3.733868 -0.193280 C 3.348270 2.019489 14.180482 0.092095 C 2.716599 2.578058 15.255617 -0.189754 C 2.975322 2.113759 16.537904 0.100986 C 3.900122 1.085470 16.644047 -0.175957 C 4.513903 0.594095 15.495297 0.112397 C 2.112451 5.806121 2.980589 0.093072 C 2.738618 5.213093 1.914014 -0.178934 C 1.314261 6.480453 0.505039 -0.184751 C 0.773418 7.021686 1.652078 0.097286 C 2.338146 5.548221 0.630015 0.104327 C 5.353379 -1.599111 12.720147 -0.307044 C 2.500537 4.279959 11.723764 -0.069893 C 8.676877 9.081151 0.099296 0.085301 C 8.140163 9.299199 1.352479 -0.178007 C -4.804280 9.249946 2.489246 0.123093 C -3.470752 8.961261 2.268398 -0.171584 C -3.020738 8.728720 0.986111 0.090748 C 8.415401 9.511474 3.829740 0.100553 C 7.128663 9.158599 4.149884 -0.188583 C 6.630483 9.418683 5.432171 0.086050 C -5.163466 10.329431 6.074170 0.079349 C -4.595099 10.118801 4.826123 -0.187797 C -3.532680 7.528371 11.499493 0.087424 C -4.164352 6.969802 10.424358 -0.188480 C -3.905628 7.434101 9.142071 0.099327 C -2.980828 8.462390 9.035927 -0.171765 C -2.367048 8.953765 10.184678 0.109863 C 8.993401 6.557529 5.579402 0.090655 C -4.142332 7.150557 6.645977 -0.177107 C 8.195211 5.883197 8.054952 -0.185613 C 7.654368 5.341964 6.907913 0.098967 C 9.219096 6.815429 7.929976 0.103296 C -1.527572 11.146971 12.959827 -0.305257 C 9.381487 5.267901 13.956210 -0.068595 C 5.085021 7.673256 8.659287 0.085224 C 5.621735 7.891304 9.912470 -0.175690 C 4.804279 7.842051 11.049237 0.121633 C 3.470751 7.553366 10.828389 -0.170096 C 3.020736 7.320825 9.546103 0.089182 C 5.346497 8.103579 12.389732 0.102829 C 6.633235 7.750704 12.709875 -0.188404 C 7.131416 8.010788 13.992162 0.086742 C 5.163464 8.921536 14.634161 0.084619 C 4.595098 8.710906 13.386115 -0.193281 C 3.532679 8.936266 2.939501 0.092096 C 4.164350 8.377697 1.864366 -0.189751 C 3.905627 8.841996 0.582079 0.100986 C 2.980827 9.870285 0.475936 -0.175958 C 2.367046 10.361660 1.624686 0.112398 C 4.768498 5.149634 14.139394 0.093071 C 4.142331 5.742662 15.205969 -0.178938 C 5.566688 4.475302 16.614944 -0.184748 C 6.107531 3.934069 15.467905 0.097288 C 4.542803 5.407534 16.489968 0.104326 C 1.527570 12.554866 4.399836 -0.307087 C 4.380412 6.675796 5.396219 -0.069900 C -1.795928 1.874604 17.020687 0.085299 C -1.259214 1.656556 15.767504 -0.178009 C -2.076671 1.705809 14.630737 0.123090 C 10.351701 1.994494 14.851585 -0.171585 C 9.901687 2.227035 16.133872 0.090749 C -1.534452 1.444281 13.290243 0.100553 C -0.247714 1.797156 12.970099 -0.188585 C 0.250466 1.537072 11.687812 0.086049 C 12.044415 0.626324 11.045813 0.079350 C 11.476048 0.836954 12.293860 -0.187797 C 10.413629 3.427384 5.620490 0.087423 C 11.045301 3.985953 6.695625 -0.188483 C 10.786577 3.521654 7.977912 0.099323 C 9.861777 2.493365 8.084056 -0.171769 C 9.247997 2.001990 6.935305 0.109862 C -2.112452 4.398226 11.540581 0.090654 C -2.738619 3.805198 10.474006 -0.177105 C -1.314262 5.072558 9.065031 -0.185613 C -0.773419 5.613791 10.212070 0.098965 C -2.338147 4.140326 9.190007 0.103300 C 8.408521 -0.191216 4.160156 -0.305178 C -2.500538 5.687854 3.163773 -0.068584 S 5.968673 4.357273 10.696052 -0.550036 S 4.145359 1.155562 10.755287 -0.472730 S 7.352295 1.463647 12.484234 -0.536523 S -0.912277 5.190587 14.983923 -0.549799 S -2.735591 8.392298 14.924688 -0.473115 S 0.471344 8.084213 13.195740 -0.536066 S 0.912276 6.598482 6.423931 -0.550036 S 2.735590 9.800193 6.364696 -0.472730 S -0.471346 9.492108 4.635749 -0.536526 S 7.793226 5.765168 2.136060 -0.549795 S 9.616540 2.563457 2.195295 -0.473084 S 6.409605 2.871542 3.924243 -0.536032 N 1.125723 6.690623 2.877869 -0.201129 N 4.259308 1.059618 14.255810 -0.175894 N 3.097803 3.567083 8.672983 -0.182852 N 0.483042 2.349317 2.177662 -0.275656 N 1.684456 4.826919 12.350356 -0.319764 N 8.006673 5.673027 5.682122 -0.200467 N -2.621643 8.488242 11.424165 -0.174209 N -3.783147 5.980777 17.006991 -0.184009 N 7.363992 10.014333 6.382330 -0.273498 N 8.565406 4.720941 13.329619 -0.320027 N 5.755226 4.265132 14.242114 -0.201124 N 2.621641 9.896137 2.864173 -0.175902 N 3.783146 7.388672 8.447000 -0.182851 N 6.397907 8.606438 14.942321 -0.275655 N 5.196493 6.128836 4.769627 -0.319758 N -1.125724 5.282728 11.437861 -0.200478 N 9.502592 2.467513 5.695818 -0.174174 N 10.664096 4.974978 0.112992 -0.184000 N -0.483043 0.941422 10.737653 -0.273497 N -1.684457 6.234814 3.790364 -0.320038 O 7.011688 1.618664 9.215687 -0.514260 O 0.130737 7.929196 16.464288 -0.513550 O -0.130739 9.337091 7.904296 -0.514246 O 6.750212 3.026559 0.655695 -0.513584 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Cu 5.320763 0.400007 12.570861 0.435541 100.476674 0.18319178E+04 0.58052239E+05 18.744800 14.829839 0.859575 2.071756 0.997189 52.593465 143.812768 0.429334 0.450192 -1.109334 0.006535 0.007917 0.016133 0.019123 0.005351 0.067459 0.000536 0.146858 0.005813 -0.074673 -0.038770 0.113443 23.635618 15.815839 1.876030 -3.013178 36.820942 -2.540728 18.270074 0.100330 2 Cu 3.867919 3.453609 10.650684 0.260968 101.999841 0.21009998E+04 0.69102121E+05 19.061813 16.099647 0.918170 2.052498 0.997635 57.055446 160.470461 0.402534 0.462634 -1.098576 0.020140 -0.002736 -0.051427 0.055298 0.103063 -0.004328 -0.001225 -0.085741 -0.191364 -0.080250 -0.063325 0.143575 21.900328 26.417015 -4.318316 1.017914 16.524573 -0.119259 22.759396 0.006864 3 Cu 7.058065 3.731612 12.596027 0.372676 95.650408 0.19775414E+04 0.64087389E+05 18.199865 15.516606 0.749496 2.019415 0.998467 54.548258 152.469037 0.413962 0.456561 -1.101813 0.037287 0.041381 0.043030 0.070387 -0.053045 0.066231 -0.067452 -0.104094 -0.047316 -0.097715 -0.037656 0.135370 20.610683 22.326861 4.673574 3.772324 18.060329 4.755063 21.444857 0.006468 4 Cu -1.560187 9.147853 13.109113 0.434864 100.626358 0.18352490E+04 0.58187888E+05 18.767063 14.846402 0.853992 2.069806 0.997133 52.633632 143.989423 0.428933 0.450380 -1.109149 0.006595 -0.008560 -0.016162 0.019442 -0.005981 -0.066552 -0.000067 0.147704 0.007194 -0.075451 -0.037466 0.112917 23.665108 15.834302 -1.877115 3.016200 36.869439 -2.546364 18.291583 0.100759 5 Cu -3.013031 6.094251 15.029291 0.259966 102.130146 0.21048458E+04 0.69263821E+05 19.082140 16.118324 0.922529 2.052922 0.997675 57.113012 160.700080 0.402132 0.462861 -1.098385 0.019676 0.003326 0.052133 0.055821 -0.104083 0.004183 -0.001641 -0.086110 -0.189767 -0.081374 -0.062957 0.144330 21.922786 26.443477 4.322496 -1.024753 16.542838 -0.122895 22.782043 0.006910 6 Cu 0.177115 5.816248 13.083947 0.373233 95.603305 0.19762920E+04 0.64034194E+05 18.191792 15.510019 0.750241 2.019706 0.998476 54.530827 152.385107 0.414134 0.456462 -1.101917 0.037716 -0.042010 -0.041929 0.070324 0.052984 -0.067304 -0.067244 -0.102786 -0.041245 -0.098176 -0.037011 0.135187 20.601965 22.316589 -4.668223 -3.767861 18.050848 4.752828 21.438460 0.006532 7 Cu 1.560186 10.555748 4.549122 0.435570 100.475807 0.18318954E+04 0.58051270E+05 18.744574 14.829653 0.859642 2.071779 0.997189 52.593330 143.811428 0.429341 0.450187 -1.109339 -0.006534 -0.007912 -0.016132 0.019119 0.005352 0.067454 0.000534 0.146856 0.005813 -0.074672 -0.038766 0.113438 23.635343 15.815642 1.875970 -3.013144 36.820539 -2.540671 18.269848 0.100547 8 Cu 3.013030 7.502146 6.469299 0.260939 102.000871 0.21010252E+04 0.69103216E+05 19.062013 16.099805 0.918135 2.052484 0.997635 57.055873 160.472350 0.402530 0.462638 -1.098573 -0.020137 0.002734 0.051428 0.055297 0.103065 -0.004329 -0.001226 -0.085746 -0.191375 -0.080251 -0.063328 0.143579 21.900567 26.417333 -4.318386 1.017934 16.524758 -0.119269 22.759609 0.006879 9 Cu -0.177116 7.224143 4.523956 0.372674 95.650558 0.19775440E+04 0.64087470E+05 18.199844 15.516583 0.749513 2.019420 0.998467 54.548358 152.469131 0.413963 0.456559 -1.101815 -0.037290 -0.041382 -0.043031 0.070389 -0.053047 0.066232 -0.067451 -0.104097 -0.047315 -0.097716 -0.037656 0.135372 20.610662 22.326844 4.673577 3.772319 18.060313 4.755065 21.444828 0.006499 10 Cu 8.441136 1.807902 4.010870 0.434652 100.638158 0.18355101E+04 0.58198758E+05 18.769174 14.847980 0.853546 2.069644 0.997134 52.636319 144.004204 0.428884 0.450411 -1.109119 -0.006596 0.008558 0.016167 0.019445 -0.005977 -0.066573 -0.000062 0.147741 0.007193 -0.075468 -0.037481 0.112949 23.667899 15.836032 -1.877525 3.016533 36.874040 -2.546992 18.293624 0.100537 11 Cu 9.893980 4.861504 2.090692 0.259989 102.129339 0.21048263E+04 0.69263008E+05 19.082025 16.118236 0.922548 2.052930 0.997675 57.112589 160.698595 0.402134 0.462860 -1.098385 -0.019679 -0.003324 -0.052127 0.055817 -0.104083 0.004178 -0.001642 -0.086102 -0.189738 -0.081375 -0.062949 0.144323 21.922655 26.443291 4.322488 -1.024739 16.542765 -0.122910 22.781909 0.006887 12 Cu 6.703834 5.139507 4.036036 0.373288 95.600983 0.19762322E+04 0.64031701E+05 18.191430 15.509724 0.750305 2.019731 0.998476 54.529958 152.381456 0.414140 0.456459 -1.101921 -0.037710 0.042014 0.041930 0.070323 0.052979 -0.067307 -0.067241 -0.102778 -0.041248 -0.098176 -0.037005 0.135182 20.601555 22.316150 -4.668157 -3.767758 18.050538 4.752718 21.437979 0.006506 13 Mo 6.196708 2.099234 10.642809 1.122380 181.580760 0.47808603E+04 0.18964228E+06 25.690402 22.628752 1.482062 2.036580 0.999782 94.561285 275.212197 0.384442 0.401649 -1.159002 0.059586 -0.054465 -0.112871 0.138769 -0.041700 -0.014692 0.025376 -0.046199 0.024565 -0.051765 -0.008364 0.060129 27.828583 28.844411 1.000087 -2.118713 25.706824 -1.800205 28.934515 0.001259 14 Mo -0.684242 7.448626 15.037166 1.121534 181.596498 0.47813693E+04 0.18966820E+06 25.692478 22.630374 1.484640 2.037105 0.999788 94.570786 275.247226 0.384416 0.401664 -1.158987 0.058589 0.054765 0.113553 0.139019 0.041307 0.011409 0.025491 -0.044396 0.025087 -0.051285 -0.006897 0.058181 27.831272 28.846874 -0.998342 2.119104 25.708307 -1.803537 28.938636 0.001254 15 Mo 0.684241 8.856521 6.477174 1.122331 181.583231 0.47809487E+04 0.18964667E+06 25.690597 22.628929 1.482067 2.036577 0.999782 94.562220 275.215566 0.384441 0.401648 -1.159002 -0.059589 0.054466 0.112874 0.138773 -0.041702 -0.014690 0.025378 -0.046197 0.024551 -0.051764 -0.008367 0.060131 27.828792 28.844653 1.000081 -2.118673 25.707061 -1.800233 28.934662 0.001257 16 Mo 7.565191 3.507129 2.082817 1.121619 181.592279 0.47812087E+04 0.18966020E+06 25.692120 22.630020 1.484646 2.037115 0.999788 94.569031 275.240761 0.384418 0.401664 -1.158986 -0.058584 -0.054768 -0.113545 0.139011 0.041306 0.011425 0.025480 -0.044415 0.025111 -0.051289 -0.006893 0.058182 27.830932 28.846375 -0.998377 2.119310 25.708004 -1.803699 28.938417 0.001256 17 H 1.228937 3.233032 9.196855 0.088305 1.060676 0.74797058E+01 0.73228401E+02 1.799970 1.657480 -1.207133 2.296972 0.994295 3.856705 11.288983 0.454222 1.377346 -0.686299 -0.028107 -0.005249 0.034405 0.044735 0.002798 -0.006086 0.000211 0.024044 0.026055 -0.016720 0.002331 0.014388 1.886848 1.911468 0.053771 -0.562956 1.378271 -0.091055 2.370805 0.000005 18 H 0.352304 2.881065 7.116777 0.127620 1.089349 0.81150835E+01 0.80265942E+02 1.780362 1.693133 -0.991675 2.419840 0.997611 3.484990 9.918825 0.467463 1.324709 -0.700089 -0.033168 -0.009697 -0.003401 0.034723 0.007517 -0.000646 0.003357 0.018977 0.003477 -0.013468 0.001917 0.011550 1.804940 2.379904 0.138429 0.073613 1.383845 0.014581 1.651070 0.000003 19 H 4.004713 3.439932 5.577690 0.126902 0.919295 0.65263306E+01 0.61960820E+02 1.660766 1.569358 -1.249329 2.298666 0.994190 3.656390 10.655563 0.455881 1.415163 -0.679385 0.024225 0.000148 -0.027840 0.036905 0.000292 -0.002137 0.000256 0.019261 0.018431 -0.012711 0.004213 0.008498 1.701163 1.798798 0.099392 -0.339792 1.340474 -0.027588 1.964218 -0.000001 20 H 4.757488 3.851025 7.683448 0.085608 1.063527 0.74185042E+01 0.72110186E+02 1.774237 1.629573 -0.996841 2.396853 0.996810 3.703492 10.622628 0.469422 1.342339 -0.694275 0.043061 0.011186 0.001299 0.044509 0.006810 -0.004673 0.004950 0.024597 0.009299 -0.017375 0.003712 0.013664 1.864879 2.597511 0.329263 0.180455 1.443780 0.021815 1.553347 0.000009 21 H -0.293129 3.615641 5.045259 0.114669 0.955522 0.69356848E+01 0.66847464E+02 1.696996 1.612725 -1.285889 2.269668 0.993509 3.795230 11.139038 0.451906 1.406250 -0.680549 -0.019455 0.016050 0.021216 0.032958 -0.007255 0.001320 0.007690 0.012062 0.007793 -0.014151 0.004895 0.009257 1.728228 1.837881 -0.244412 -0.346911 1.430466 0.208289 1.916337 -0.000002 22 H -1.122971 3.195221 2.929229 0.080841 1.084245 0.76002656E+01 0.74746199E+02 1.827312 1.671627 -1.202837 2.292502 0.994421 3.920788 11.522408 0.451715 1.378736 -0.685764 -0.041521 0.007264 -0.009059 0.043114 0.000318 0.004508 0.005233 0.015363 0.013123 -0.011660 0.001449 0.010211 1.899826 2.561260 -0.330336 0.256521 1.505675 -0.087720 1.632543 0.000014 23 H 2.245942 1.643816 1.828414 0.090265 1.207914 0.85929238E+01 0.84536837E+02 1.781854 1.646784 -0.713590 2.534878 0.999802 3.274298 8.715602 0.526062 1.183488 -0.734408 0.023765 -0.020619 -0.032481 0.045221 -0.009284 -0.001598 0.009654 0.018560 0.021201 -0.019365 0.004758 0.014608 1.826003 1.724602 -0.258174 -0.435865 1.706914 0.358897 2.046495 0.000002 24 H 3.162484 1.983420 3.899932 0.129147 1.029221 0.74600124E+01 0.71445425E+02 1.637606 1.563438 -0.980570 2.422539 0.998284 3.279294 8.854126 0.520497 1.228721 -0.721415 0.034350 -0.013924 0.006328 0.037601 -0.011101 0.002280 0.004729 0.014870 0.008561 -0.016230 0.004290 0.011940 1.650095 2.040710 -0.217390 0.162386 1.445659 0.002659 1.463917 0.000029 25 H 3.122575 2.334865 13.334755 0.072775 1.125337 0.81162121E+01 0.81590873E+02 1.899276 1.744861 -1.467919 2.155362 0.991977 4.275064 12.933175 0.433130 1.406694 -0.678576 -0.016898 0.012558 -0.035795 0.041527 -0.008664 0.006861 0.002395 -0.001142 0.004286 -0.012634 0.003152 0.009483 1.989515 1.670207 -0.124039 0.303706 1.634549 -0.358725 2.663790 0.000133 26 H 2.109699 3.271228 15.127217 0.123957 0.884022 0.64715711E+01 0.61367004E+02 1.622099 1.567137 -1.234950 2.303593 0.994151 3.684599 10.762990 0.453884 1.423101 -0.677823 -0.022155 0.027361 -0.005722 0.035668 -0.012512 -0.000250 -0.000425 -0.002485 0.011032 -0.014424 0.003686 0.010738 1.640022 1.746540 -0.315065 0.049849 1.639832 -0.037647 1.533694 0.000074 27 H 4.107927 3.541313 0.356096 0.131833 1.030819 0.74990912E+01 0.72904310E+02 1.721981 1.630098 -1.125264 2.357900 0.996308 3.530093 10.041928 0.474146 1.328770 -0.697820 0.009445 -0.016690 0.030641 0.036147 -0.009778 -0.000758 -0.005669 -0.013153 0.022308 -0.015995 0.003398 0.012597 1.750243 1.511415 -0.135306 0.079175 1.533403 -0.242439 2.205912 0.000041 28 H 5.134565 -0.093162 15.587745 0.111873 1.125417 0.79674099E+01 0.77800714E+02 1.766404 1.634751 -0.983822 2.425595 0.997975 3.366964 9.268811 0.498680 1.257817 -0.715084 0.032349 -0.039885 0.007265 0.051866 -0.014261 -0.000620 -0.006638 -0.005804 -0.001330 -0.015827 -0.000365 0.016191 1.830863 1.897895 -0.579711 0.036517 2.086985 0.019773 1.507708 0.000163 29 H 2.398699 5.574721 3.834876 0.079198 1.035490 0.74441063E+01 0.73167379E+02 1.798026 1.673828 -1.405583 2.198164 0.992168 4.064140 12.121024 0.441531 1.411368 -0.678635 0.017047 -0.013046 0.040024 0.045417 -0.014020 0.002324 -0.005663 0.006956 0.025207 -0.018993 0.004156 0.014837 1.886125 1.575273 -0.043509 0.318758 1.531318 -0.293122 2.551783 0.000015 30 H 3.421208 4.595636 2.050974 0.125245 0.922804 0.68410883E+01 0.65678200E+02 1.659968 1.604696 -1.244467 2.298754 0.994293 3.689279 10.789971 0.451979 1.411535 -0.680238 0.026136 -0.021968 0.005699 0.034615 -0.013633 0.001921 0.000325 0.000720 0.018534 -0.016835 0.005997 0.010838 1.670028 1.766106 -0.344620 0.037587 1.678441 -0.075975 1.565536 0.000002 31 H 1.001866 3.918317 16.786143 0.123966 0.904732 0.65009783E+01 0.61886713E+02 1.662163 1.581421 -1.286372 2.274745 0.994122 3.774840 11.148383 0.446005 1.442606 -0.673655 -0.010735 0.009139 -0.031287 0.034316 -0.007857 0.000708 -0.001012 -0.000346 0.026721 -0.012315 0.003148 0.009167 1.702823 1.572129 -0.104715 0.219824 1.388447 -0.130360 2.147893 0.000027 32 H 0.110095 7.665719 1.554494 0.087574 1.006289 0.71518435E+01 0.68765519E+02 1.700619 1.594085 -0.909445 2.440460 0.997772 3.608410 10.235596 0.478098 1.332404 -0.696773 -0.030717 0.032721 -0.005222 0.045183 -0.015796 0.001683 -0.001237 -0.001056 0.006433 -0.016884 0.001822 0.015061 1.755397 2.078685 -0.511774 0.049830 1.761507 -0.058172 1.425997 0.000018 33 H 8.109887 6.314828 16.483120 0.089267 1.059354 0.74698068E+01 0.73130811E+02 1.800839 1.658174 -1.217629 2.293465 0.994146 3.857654 11.303586 0.453245 1.380328 -0.685708 -0.027962 0.005079 -0.033799 0.044160 -0.003221 0.006558 0.000058 0.023600 0.025427 -0.016506 0.001761 0.014746 1.887819 1.912511 -0.053827 0.563520 1.378801 -0.091122 2.372146 0.000005 34 H 7.233254 9.482585 1.443215 0.127666 1.087132 0.80953774E+01 0.80025304E+02 1.778443 1.691508 -1.001369 2.416659 0.997554 3.481199 9.906390 0.467491 1.325386 -0.699974 -0.033593 0.009667 0.003390 0.035120 -0.007473 0.000940 0.003640 0.018055 0.003739 -0.013306 0.002197 0.011109 1.802924 2.376539 -0.138131 -0.073577 1.382653 0.014568 1.649580 0.000004 35 H -2.876238 8.923718 2.982301 0.128622 0.913009 0.64712066E+01 0.61303479E+02 1.653108 1.562713 -1.234748 2.305992 0.994433 3.640112 10.594377 0.456879 1.415157 -0.679428 0.023924 -0.000219 0.027396 0.036372 -0.000487 0.002399 0.000439 0.019062 0.018323 -0.012611 0.003913 0.008698 1.693046 1.789764 -0.098669 0.336872 1.335217 -0.027263 1.954156 -0.000000 36 H -2.123462 8.512625 0.876543 0.084799 1.068537 0.74602622E+01 0.72623966E+02 1.780111 1.634310 -0.999681 2.394651 0.996718 3.714704 10.665610 0.468634 1.342598 -0.694184 0.043162 -0.011103 -0.000915 0.044577 -0.006967 0.004495 0.005320 0.024406 0.009199 -0.017536 0.004038 0.013498 1.871452 2.608575 -0.331241 -0.181441 1.447874 0.021927 1.557908 0.000009 37 H 6.587821 8.748009 3.514733 0.114531 0.959898 0.69769500E+01 0.67373150E+02 1.704769 1.619457 -1.303198 2.261743 0.993229 3.810444 11.209627 0.449967 1.409628 -0.679857 -0.019583 -0.016486 -0.021187 0.033230 0.007308 -0.001349 0.007454 0.012187 0.008267 -0.014105 0.004957 0.009148 1.736399 1.847017 0.246477 0.350056 1.436291 0.210194 1.925889 -0.000003 38 H 5.757978 9.168429 5.630762 0.082208 1.080791 0.75734161E+01 0.74448284E+02 1.826834 1.671275 -1.215765 2.288361 0.994261 3.918243 11.528494 0.450514 1.383041 -0.684935 -0.040548 -0.007017 0.009412 0.042214 -0.000142 -0.004306 0.005016 0.015810 0.013127 -0.011742 0.001728 0.010014 1.899302 2.560432 0.330139 -0.256342 1.505283 -0.087657 1.632191 0.000014 39 H -4.635009 10.719834 6.731577 0.090974 1.206881 0.85862633E+01 0.84444821E+02 1.779483 1.645085 -0.712777 2.535072 0.999822 3.274337 8.710930 0.526906 1.181963 -0.734733 0.023973 0.020539 0.032644 0.045411 0.009517 0.001151 0.009626 0.018871 0.021252 -0.019685 0.005304 0.014381 1.823379 1.722199 0.257216 0.434312 1.704780 0.357642 2.043157 0.000001 40 H -3.718466 10.380230 4.660059 0.127917 1.037725 0.75346883E+01 0.72336398E+02 1.645983 1.570677 -0.988955 2.418220 0.998266 3.292184 8.898095 0.519607 1.227835 -0.721586 0.034573 0.013513 -0.005815 0.037573 0.011340 -0.002258 0.004976 0.014543 0.008061 -0.016373 0.004226 0.012148 1.658725 2.053774 0.219727 -0.163950 1.452112 0.002473 1.470289 0.000029 41 H -3.758376 7.212995 12.345220 0.075650 1.115116 0.80307912E+01 0.80533336E+02 1.889622 1.737188 -1.465500 2.157999 0.992040 4.254255 12.861901 0.433433 1.409181 -0.678155 -0.016780 -0.012003 0.034472 0.040174 0.008585 -0.007051 0.001924 0.000037 0.004803 -0.012400 0.002494 0.009906 1.978786 1.662711 0.122793 -0.300607 1.627204 -0.354965 2.646442 0.000133 42 H 8.990649 6.276632 10.552758 0.124604 0.884094 0.64747927E+01 0.61431906E+02 1.624935 1.569683 -1.246939 2.298610 0.993961 3.691097 10.800321 0.452385 1.427018 -0.677063 -0.022085 -0.026617 0.005612 0.035039 0.012736 0.000077 -0.000428 -0.002571 0.010820 -0.014610 0.003604 0.011007 1.642951 1.749787 0.316181 -0.050107 1.642908 -0.037940 1.536158 0.000075 43 H -2.773024 8.822337 8.203896 0.129419 1.035072 0.75371674E+01 0.73371551E+02 1.727260 1.634667 -1.127053 2.356668 0.996260 3.539664 10.077723 0.473265 1.329480 -0.697686 0.009382 0.017298 -0.031982 0.037551 0.009763 0.000911 -0.005024 -0.013941 0.021638 -0.016031 0.003984 0.012047 1.755731 1.515471 0.136030 -0.079720 1.537664 -0.243857 2.214058 0.000041 44 H -1.746386 9.641022 10.092230 0.112612 1.123901 0.79562940E+01 0.77679110E+02 1.766202 1.634676 -0.986747 2.424712 0.997980 3.365674 9.269958 0.498114 1.259459 -0.714721 0.032651 0.039362 -0.007816 0.051735 0.014203 0.000763 -0.006199 -0.006352 -0.001328 -0.015699 -0.000282 0.015981 1.830597 1.897556 0.579401 -0.036416 2.086582 0.019884 1.507652 0.000164 45 H 9.279649 6.788929 4.725115 0.080588 1.031658 0.74123806E+01 0.72789462E+02 1.794910 1.671304 -1.402744 2.199553 0.992114 4.057338 12.101580 0.441378 1.413138 -0.678314 0.017063 0.012773 -0.039602 0.044973 0.014503 -0.002433 -0.005912 0.007532 0.024833 -0.019502 0.004137 0.015366 1.882608 1.572777 0.043289 -0.317575 1.528959 -0.292106 2.546088 0.000015 46 H -3.459742 7.768014 6.509018 0.123527 0.929056 0.68985236E+01 0.66358694E+02 1.665982 1.610189 -1.247006 2.296663 0.994183 3.704027 10.838591 0.451789 1.409383 -0.680594 0.026205 0.022525 -0.005841 0.035046 0.013646 -0.001804 0.000456 0.000949 0.017145 -0.016624 0.005641 0.010982 1.676145 1.772861 0.346831 -0.037848 1.684609 -0.076445 1.570964 0.000002 47 H 7.882816 5.629543 8.893831 0.125193 0.901273 0.64684520E+01 0.61484127E+02 1.656380 1.576263 -1.280076 2.278109 0.994236 3.761516 11.091343 0.447358 1.440417 -0.674083 -0.011217 -0.009444 0.031038 0.034327 0.007453 -0.000335 -0.000634 -0.000388 0.026832 -0.011929 0.002905 0.009024 1.696711 1.566763 0.104061 -0.218441 1.384180 -0.129591 2.139190 0.000027 48 H 6.991045 4.697931 7.005497 0.086641 1.008262 0.71654088E+01 0.68883629E+02 1.698077 1.591916 -0.893004 2.446275 0.997962 3.605498 10.204645 0.480397 1.326266 -0.698033 -0.031803 -0.032964 0.005288 0.046108 0.015447 -0.001424 -0.001203 -0.001433 0.006833 -0.016605 0.002001 0.014603 1.752643 2.075039 0.510365 -0.049679 1.758785 -0.058053 1.424106 0.000018 49 H 5.652012 7.722723 7.923128 0.088305 1.060674 0.74796811E+01 0.73228086E+02 1.799966 1.657476 -1.207130 2.296974 0.994295 3.856696 11.288945 0.454223 1.377345 -0.686300 0.028107 0.005248 -0.034405 0.044735 0.002798 -0.006086 0.000211 0.024043 0.026055 -0.016720 0.002331 0.014388 1.886844 1.911464 0.053770 -0.562955 1.378268 -0.091055 2.370799 0.000004 50 H 6.528645 8.074690 10.003206 0.127619 1.089350 0.81150946E+01 0.80266081E+02 1.780364 1.693134 -0.991676 2.419840 0.997611 3.484992 9.918833 0.467463 1.324709 -0.700089 0.033168 0.009697 0.003401 0.034723 0.007517 -0.000646 0.003357 0.018977 0.003477 -0.013468 0.001917 0.011550 1.804942 2.379907 0.138429 0.073613 1.383846 0.014581 1.651071 0.000004 51 H 2.876236 7.515823 11.542293 0.126902 0.919283 0.65262194E+01 0.61959473E+02 1.660750 1.569344 -1.249303 2.298679 0.994190 3.656357 10.655427 0.455884 1.415160 -0.679385 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0.057897 22.539119 25.438751 3.752912 3.002282 24.233879 -1.055258 17.944728 0.008030 172 S -0.912277 5.190587 14.983923 -0.549799 202.597899 0.67682735E+04 0.29742972E+06 23.322865 22.137606 0.792142 1.854094 0.998591 86.919007 280.095034 0.513316 0.271528 -1.258513 -0.031526 -0.332732 0.074948 0.342523 -0.009670 -0.019956 0.029172 0.035328 0.052324 -0.040959 -0.004514 0.045473 24.833532 26.450252 -2.238293 -3.465068 23.936009 -3.554967 24.114335 -0.000051 173 S -2.735591 8.392298 14.924688 -0.473115 165.781518 0.51783768E+04 0.21425710E+06 20.731295 19.583542 0.802276 1.866238 0.999063 84.380320 269.676013 0.533021 0.277728 -1.243083 -0.334567 0.244771 0.105585 0.427780 -0.007730 0.008290 -0.005864 -0.054755 -0.142685 -0.049268 -0.003447 0.052715 21.646569 21.860848 0.388768 -2.562729 24.125705 -4.297461 18.953154 0.008077 174 S 0.471344 8.084213 13.195740 -0.536066 175.935284 0.54946330E+04 0.23014687E+06 21.353484 19.992924 0.947253 1.894613 0.999636 85.896094 273.909058 0.536037 0.272801 -1.251859 0.262644 0.199469 -0.238035 0.406731 0.009417 -0.034925 0.014437 -0.132164 0.081398 -0.091267 0.031902 0.059365 22.537766 25.441054 -3.751587 -3.005191 24.228017 -1.053693 17.944228 0.008071 175 S 0.912276 6.598482 6.423931 -0.550036 202.663463 0.67711846E+04 0.29759237E+06 23.328852 22.143172 0.792222 1.854046 0.998587 86.934730 280.170447 0.513219 0.271548 -1.258478 0.030171 -0.333239 0.074151 0.342720 0.009068 0.021643 0.028335 0.038726 0.054318 -0.041839 -0.004798 0.046637 24.839976 26.460303 2.236857 3.467673 23.941473 -3.554467 24.118151 -0.000068 176 S 2.735590 9.800193 6.364696 -0.472730 165.729386 0.51762570E+04 0.21414681E+06 20.728480 19.580947 0.801405 1.866299 0.999020 84.358588 269.589614 0.533000 0.277768 -1.243042 0.333850 0.243901 0.106390 0.426922 0.008595 -0.009910 -0.006280 -0.055242 -0.143077 -0.050014 -0.003354 0.053368 21.643761 21.859059 -0.388140 2.562380 24.122774 -4.295875 18.949450 0.008070 177 S -0.471346 9.492108 4.635749 -0.536526 175.967197 0.54961890E+04 0.23022735E+06 21.355208 19.995200 0.949491 1.895143 0.999652 85.910258 273.959482 0.536031 0.272785 -1.251881 -0.263144 0.200265 -0.238237 0.407563 -0.008196 0.033778 0.014086 -0.129398 0.084718 -0.089583 0.031686 0.057897 22.539166 25.438789 3.752914 3.002280 24.233959 -1.055262 17.944751 0.008047 178 S 7.793226 5.765168 2.136060 -0.549795 202.599621 0.67683497E+04 0.29743392E+06 23.323015 22.137747 0.792145 1.854092 0.998591 86.919368 280.096645 0.513314 0.271528 -1.258512 0.031528 0.332735 -0.074949 0.342526 -0.009673 -0.019941 0.029172 0.035333 0.052385 -0.040964 -0.004506 0.045470 24.833699 26.450403 -2.238315 -3.465069 23.936242 -3.554996 24.114452 -0.000061 179 S 9.616540 2.563457 2.195295 -0.473084 165.777550 0.51782169E+04 0.21424882E+06 20.730949 19.583221 0.802281 1.866246 0.999063 84.379170 269.671239 0.533026 0.277728 -1.243084 0.334545 -0.244762 -0.105546 0.427749 -0.007715 0.008283 -0.005894 -0.054772 -0.142676 -0.049265 -0.003456 0.052720 21.646202 21.860486 0.388864 -2.562733 24.125198 -4.297459 18.952922 0.008060 180 S 6.409605 2.871542 3.924243 -0.536032 175.931240 0.54944654E+04 0.23013804E+06 21.353142 19.992597 0.947276 1.894625 0.999636 85.894887 273.903959 0.536042 0.272800 -1.251860 -0.262604 -0.199474 0.238041 0.406711 0.009394 -0.034920 0.014430 -0.132168 0.081352 -0.091256 0.031890 0.059366 22.537421 25.440755 -3.751698 -3.005108 24.227589 -1.053645 17.943919 0.008055 181 N 1.125723 6.690623 2.877869 -0.201129 33.717399 0.53646508E+03 0.13146762E+05 8.872408 7.648656 -0.287641 1.933981 0.997530 28.356865 80.279825 0.611179 0.408940 -1.080914 0.040726 -0.064977 -0.107966 0.132429 -0.003339 0.035351 -0.056767 0.029948 -0.098075 -0.081357 0.017333 0.064023 9.628149 9.687081 -2.657525 -0.228203 7.179533 -0.729135 12.017832 0.000289 182 N 4.259308 1.059618 14.255810 -0.175894 33.598225 0.49521455E+03 0.11833795E+05 8.735883 7.243751 -0.111567 1.996628 0.998793 27.306668 75.051997 0.645076 0.397342 -1.094397 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0.16083727E+05 10.693484 8.292837 0.171871 2.037311 0.997805 30.779417 87.612276 0.590563 0.407798 -1.086027 -0.006500 0.001348 -0.006470 0.009270 0.045986 0.066169 -0.045872 -0.046535 -0.020861 -0.110530 0.051764 0.058766 12.160450 17.511646 -4.960520 -3.940472 9.323301 2.007154 9.646402 0.000556 186 N 8.006673 5.673027 5.682122 -0.200467 33.747426 0.53708111E+03 0.13166716E+05 8.878996 7.654126 -0.290486 1.932607 0.997513 28.379121 80.379175 0.610782 0.409056 -1.080749 0.042246 0.066345 0.107116 0.132891 0.004020 -0.035557 -0.055709 0.028805 -0.097533 -0.080116 0.016181 0.063935 9.635440 9.694609 2.659197 0.231854 7.184370 -0.727311 12.027342 0.000291 187 N -2.621643 8.488242 11.424165 -0.174209 33.485796 0.49311945E+03 0.11770586E+05 8.714852 7.226902 -0.090636 2.004342 0.998653 27.251591 74.845125 0.646066 0.397176 -1.094572 -0.057307 -0.031551 -0.091854 0.112768 0.006178 -0.035796 -0.033780 -0.000800 -0.068305 -0.055805 0.005234 0.050572 9.564922 8.273790 3.615387 0.858866 9.039141 0.154196 11.381835 0.008987 188 N -3.783147 5.980777 17.006991 -0.184009 36.472122 0.52260783E+03 0.12666900E+05 9.283147 7.466673 -0.078173 2.004496 0.998926 27.668320 76.771071 0.631687 0.400046 -1.091743 -0.042868 0.036351 0.101825 0.116307 -0.003624 0.029023 -0.031377 0.027952 -0.102112 -0.058355 0.010462 0.047893 10.601642 12.125509 -1.231486 -0.351781 5.268821 -0.599026 14.410596 0.000688 189 N 7.363992 10.014333 6.382330 -0.273498 31.359123 0.49216081E+03 0.11705257E+05 8.129500 7.089756 0.396241 2.113557 0.999763 28.773307 78.078343 0.672427 0.382989 -1.108037 0.100855 -0.038139 -0.259477 0.280989 0.059674 0.143904 -0.054227 0.017321 -0.586093 -0.267852 0.088082 0.179770 8.328822 10.652788 2.205542 0.472477 6.335008 1.198909 7.998668 0.000032 190 N 8.565406 4.720941 13.329619 -0.320027 45.854482 0.63390452E+03 0.16133264E+05 10.712783 8.306983 0.120580 2.020609 0.997586 30.809177 87.758096 0.589541 0.408220 -1.085631 -0.006755 -0.002804 0.005952 0.009430 -0.045314 -0.065745 -0.045493 -0.044091 -0.020212 -0.109278 0.051599 0.057678 12.182948 17.545590 4.972266 3.949416 9.339543 2.012113 9.663711 0.000553 191 N 5.755226 4.265132 14.242114 -0.201124 33.717246 0.53646193E+03 0.13146664E+05 8.872377 7.648630 -0.287635 1.933985 0.997530 28.356768 80.279433 0.611181 0.408940 -1.080915 -0.040727 0.064975 0.107966 0.132428 -0.003339 0.035351 -0.056767 0.029947 -0.098074 -0.081356 0.017332 0.064023 9.628115 9.687049 -2.657517 -0.228197 7.179510 -0.729136 12.017785 0.000290 192 N 2.621641 9.896137 2.864173 -0.175902 33.598605 0.49522152E+03 0.11834006E+05 8.735952 7.243805 -0.111568 1.996623 0.998793 27.306877 75.052784 0.645073 0.397343 -1.094396 0.057584 -0.031540 -0.092244 0.113223 -0.006248 0.035791 -0.031851 -0.001684 -0.067838 -0.054535 0.005173 0.049362 9.588968 8.293162 -3.624984 -0.862550 9.060685 0.155550 11.413057 0.008947 193 N 3.783146 7.388672 8.447000 -0.182851 36.434999 0.52188798E+03 0.12645474E+05 9.278641 7.462842 -0.080814 2.003853 0.998944 27.649092 76.713174 0.631664 0.400187 -1.091614 0.042545 0.036554 0.101386 0.115868 0.003612 -0.030309 -0.031824 0.028379 -0.100999 -0.059078 0.010091 0.048987 10.596751 12.117436 1.230645 0.351329 5.266571 -0.598044 14.406245 0.000686 194 N 6.397907 8.606438 14.942321 -0.275655 31.375878 0.49257512E+03 0.11717367E+05 8.132070 7.092692 0.395516 2.113553 0.999760 28.782616 78.106572 0.672307 0.382984 -1.108061 -0.098464 -0.037039 -0.260074 0.280545 -0.058806 -0.144834 -0.055391 0.018823 -0.580370 -0.267328 0.088249 0.179079 8.331133 10.654595 -2.206051 -0.472366 6.336960 1.199566 8.001845 0.000031 195 N 5.196493 6.128836 4.769627 -0.319758 45.765742 0.63240502E+03 0.16083868E+05 10.693527 8.292868 0.171875 2.037310 0.997805 30.779525 87.612689 0.590562 0.407798 -1.086027 0.006500 -0.001347 0.006471 0.009270 0.045987 0.066169 -0.045874 -0.046533 -0.020859 -0.110531 0.051764 0.058767 12.160503 17.511733 -4.960552 -3.940489 9.323345 2.007164 9.646433 0.000555 196 N -1.125724 5.282728 11.437861 -0.200478 33.747588 0.53708467E+03 0.13166830E+05 8.879037 7.654162 -0.290506 1.932601 0.997513 28.379236 80.379705 0.610779 0.409057 -1.080748 -0.042246 -0.066346 -0.107117 0.132893 0.004020 -0.035557 -0.055710 0.028804 -0.097536 -0.080117 0.016182 0.063936 9.635485 9.694648 2.659206 0.231868 7.184398 -0.727310 12.027409 0.000292 197 N 9.502592 2.467513 5.695818 -0.174174 33.484043 0.49308772E+03 0.11769630E+05 8.714544 7.226667 -0.090630 2.004364 0.998652 27.250626 74.841649 0.646077 0.397176 -1.094573 0.057302 0.031552 0.091849 0.112762 0.006183 -0.035796 -0.033780 -0.000798 -0.068294 -0.055803 0.005227 0.050575 9.564564 8.273503 3.615233 0.858782 9.038795 0.154137 11.381394 0.008963 198 N 10.664096 4.974978 0.112992 -0.184000 36.472064 0.52260678E+03 0.12666869E+05 9.283137 7.466665 -0.078172 2.004496 0.998926 27.668296 76.770994 0.631688 0.400046 -1.091743 0.042867 -0.036351 -0.101823 0.116306 -0.003625 0.029023 -0.031377 0.027956 -0.102109 -0.058354 0.010460 0.047894 10.601630 12.125500 -1.231484 -0.351776 5.268816 -0.599026 14.410575 0.000687 199 N -0.483043 0.941422 10.737653 -0.273497 31.359102 0.49216034E+03 0.11705243E+05 8.129497 7.089752 0.396243 2.113558 0.999763 28.773292 78.078292 0.672428 0.382989 -1.108037 -0.100854 0.038139 0.259477 0.280988 0.059674 0.143904 -0.054227 0.017321 -0.586091 -0.267851 0.088081 0.179770 8.328819 10.652785 2.205542 0.472476 6.335006 1.198908 7.998665 0.000034 200 N -1.684457 6.234814 3.790364 -0.320038 45.854933 0.63391200E+03 0.16133505E+05 10.712861 8.307039 0.120563 2.020602 0.997586 30.809353 87.758804 0.589538 0.408221 -1.085631 0.006756 0.002804 -0.005951 0.009429 -0.045313 -0.065746 -0.045492 -0.044091 -0.020215 -0.109278 0.051600 0.057678 12.183043 17.545736 4.972315 3.949448 9.339613 2.012132 9.663780 0.000554 201 O 7.011688 1.618664 9.215687 -0.514260 31.050688 0.55843790E+03 0.13507298E+05 7.805929 7.349454 0.401654 2.162346 0.998156 27.862931 72.665928 0.698146 0.362716 -1.139874 0.038827 -0.046999 -0.079526 0.100204 -0.008251 -0.007858 0.007888 0.003565 -0.001708 -0.009061 -0.007042 0.016102 8.061899 8.586381 -0.057294 -2.894257 6.269108 0.387352 9.330207 -0.000766 202 O 0.130737 7.929196 16.464288 -0.513550 31.042285 0.55824542E+03 0.13501609E+05 7.805145 7.348724 0.403482 2.163297 0.998154 27.856101 72.647614 0.698097 0.362769 -1.139821 0.038591 0.047192 0.078481 0.099376 0.008050 0.008440 0.008048 0.003949 -0.000416 -0.009164 -0.007323 0.016487 8.061150 8.585165 0.057514 2.893866 6.268587 0.387050 9.329698 -0.000768 203 O -0.130739 9.337091 7.904296 -0.514246 31.050186 0.55842672E+03 0.13506957E+05 7.805837 7.349375 0.401673 2.162355 0.998156 27.862724 72.665148 0.698150 0.362715 -1.139874 -0.038827 0.046999 0.079522 0.100201 -0.008251 -0.007859 0.007888 0.003565 -0.001710 -0.009060 -0.007042 0.016102 8.061799 8.586275 -0.057292 -2.894201 6.269045 0.387343 9.330076 -0.000767 204 O 6.750212 3.026559 0.655695 -0.513584 31.043443 0.55827112E+03 0.13502393E+05 7.805360 7.348909 0.403429 2.163273 0.998154 27.856565 72.649388 0.698086 0.362770 -1.139819 -0.038593 -0.047193 -0.078485 0.099381 0.008052 0.008441 0.008048 0.003944 -0.000413 -0.009163 -0.007326 0.016489 8.061384 8.585416 0.057517 2.894002 6.268733 0.387064 9.330004 -0.000767 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.732466 The total net atomic charge of the unit cell is -0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 105140 The rms potential error without charges in kcal/mol is= 5.24500 The rms potential error with partial charges in kcal/mol is= 2.19366 The RRMSE value at monopole order= 0.41824 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.18067 The RRMSE value at monopole order with cloud penetration is= 0.41576 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.71545 The RRMSE value at dipole order= 0.13641 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.70176 The RRMSE value at dipole order with cloud penetration= 0.13380 ****************************************************** 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.