284 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 17.306000 0.000000 0.000000 }, { 0.000000 19.517000 0.000000 }, { 0.000000 0.000000 18.722000 }] Cd 13.507333 10.905124 12.301852 0.986675 Cd 16.080389 11.270092 14.722981 0.998991 Cd 4.854333 18.370376 2.940852 0.986675 Cd 7.427389 18.005408 5.361981 0.998984 Cd 3.798667 8.611876 2.940852 0.986667 Cd 1.225611 8.247104 5.361981 0.999068 Cd 12.451667 1.146624 12.301852 0.986666 Cd 9.878611 1.511396 14.722981 0.999072 H 7.533302 9.813148 2.059420 0.099871 H 7.244292 9.699949 3.635812 0.094338 H 7.443311 7.303261 3.437359 0.099598 H 7.766933 7.453542 1.872200 0.100221 H 8.798370 8.628466 5.156039 0.090593 H 9.957872 7.656519 4.628078 0.091409 H 10.617231 9.658963 2.325272 0.093019 H 10.762601 8.062473 2.226046 0.094838 H 5.903077 3.189078 2.506876 0.112486 H 4.928749 13.439406 3.014242 0.118064 H 6.070945 11.409638 2.828894 0.135493 H 10.946045 8.685065 9.048343 0.117398 H 6.650696 5.367175 2.203579 0.137727 H 10.056517 8.175671 6.942118 0.128575 H 10.265919 9.781920 15.340807 0.099888 H 8.962777 9.153473 17.154969 0.129016 H 10.293609 4.264464 3.605857 0.134030 H 9.431770 2.144918 4.087013 0.112228 H 12.273415 9.309609 0.765730 0.127592 H 13.448493 10.014173 17.707268 0.099372 H 11.967099 11.411590 5.382575 0.131649 H 12.936235 11.858529 7.462589 0.121067 H 9.582332 13.294980 3.637685 0.135449 H 8.438406 15.348169 3.617090 0.095914 H 16.186302 19.462352 11.420420 0.099871 H 15.897292 0.058551 12.996812 0.094337 H 16.096311 2.455239 12.798359 0.099598 H 16.419933 2.304958 11.233200 0.100221 H 0.145370 1.130034 14.517039 0.090593 H 1.304872 2.101981 13.989078 0.091409 H 1.964231 0.099537 11.686272 0.093019 H 2.109601 1.696027 11.587046 0.094838 H 14.556077 6.569422 11.867876 0.112486 H 13.581749 15.836094 12.375242 0.118064 H 14.723945 17.865862 12.189894 0.135493 H 2.293045 1.073435 18.409343 0.117398 H 15.303696 4.391325 11.564579 0.137727 H 1.403517 1.582829 16.303118 0.128575 H 1.612919 -0.023420 5.979807 0.099888 H 0.309777 0.605027 7.793969 0.129016 H 1.640609 5.494035 12.966857 0.134030 H 0.778770 7.613582 13.448013 0.112228 H 3.620415 0.448891 10.126730 0.127592 H 4.795493 19.261327 8.346268 0.099372 H 3.314099 17.863910 14.743575 0.131649 H 4.283235 17.416971 16.823589 0.121067 H 0.929332 15.980520 12.998685 0.135449 H 17.091406 13.927331 12.978090 0.095914 H 9.772698 9.703852 11.420420 0.099871 H 10.061708 9.817051 12.996812 0.094338 H 9.862689 12.213739 12.798359 0.099598 H 9.539067 12.063458 11.233200 0.100221 H 8.507630 10.888534 14.517039 0.090594 H 7.348128 11.860481 13.989078 0.091408 H 6.688769 9.858037 11.686272 0.093020 H 6.543399 11.454527 11.587046 0.094838 H 11.402923 16.327922 11.867876 0.112487 H 12.377251 6.077594 12.375242 0.118064 H 11.235055 8.107362 12.189894 0.135494 H 6.359955 10.831935 18.409343 0.117398 H 10.655304 14.149825 11.564579 0.137728 H 7.249483 11.341329 16.303118 0.128574 H 7.040081 9.735080 5.979807 0.099888 H 8.343223 10.363527 7.793969 0.129017 H 7.012391 15.252535 12.966857 0.134032 H 7.874230 17.372082 13.448013 0.112228 H 5.032585 10.207391 10.126730 0.127592 H 3.857507 9.502827 8.346268 0.099372 H 5.338901 8.105410 14.743575 0.131650 H 4.369765 7.658471 16.823589 0.121068 H 7.723668 6.222020 12.998685 0.135449 H 8.867594 4.168831 12.978090 0.095914 H 1.119698 0.054648 2.059420 0.099871 H 1.408708 19.458449 3.635812 0.094338 H 1.209689 17.061761 3.437359 0.099598 H 0.886067 17.212042 1.872200 0.100221 H 17.160630 18.386966 5.156039 0.090594 H 16.001128 17.415019 4.628078 0.091408 H 15.341769 19.417463 2.325272 0.093020 H 15.196399 17.820973 2.226046 0.094838 H 2.749923 12.947578 2.506876 0.112487 H 3.724251 3.680906 3.014242 0.118064 H 2.582055 1.651138 2.828894 0.135494 H 15.012955 18.443565 9.048343 0.117398 H 2.002304 15.125675 2.203579 0.137728 H 15.902483 17.934171 6.942118 0.128574 H 15.693081 0.023420 15.340807 0.099889 H 16.996223 18.911973 17.154969 0.129017 H 15.665391 14.022964 3.605857 0.134031 H 16.527230 11.903418 4.087013 0.112228 H 13.685585 19.068109 0.765730 0.127592 H 12.510507 0.255673 17.707268 0.099372 H 13.991901 1.653090 5.382575 0.131650 H 13.022765 2.100029 7.462589 0.121068 H 16.376668 3.536480 3.637685 0.135449 H 0.214594 5.589669 3.617090 0.095914 C 5.882309 15.914942 3.275414 0.595745 C 12.548581 10.613345 9.808456 0.567241 C 8.972815 8.655789 3.059175 0.077608 C 7.954184 9.807488 2.956204 -0.074557 C 8.171547 7.398700 2.772728 -0.062258 C 11.994789 10.332300 8.485747 -0.046816 C 9.535606 8.541810 4.501705 -0.068473 C 10.132663 8.819537 2.125321 -0.071183 C 8.494477 5.040851 2.980542 0.280101 C 6.792605 3.416451 2.754006 -0.068327 C 7.616371 2.435722 3.273354 -0.063151 C 5.873656 13.415205 3.104108 -0.054159 C 6.552052 12.205151 3.021731 -0.228668 C 10.909702 9.752645 5.973816 0.276683 C 11.157178 9.237982 8.303956 -0.073816 C 6.588394 14.590129 3.319411 -0.080459 C 7.223524 4.711989 2.585508 -0.230975 C 10.464938 9.203827 18.513062 0.288618 C 12.006903 9.985678 16.317534 -0.071897 C 10.617231 8.934102 7.053139 -0.252975 C 7.898458 12.142697 3.212695 0.282091 C 12.818554 10.394754 15.156770 0.637110 C 7.109305 1.033230 3.474803 0.619489 C 10.670880 9.707756 16.196964 -0.083985 C 9.888648 9.327174 17.272730 -0.228074 C 9.379852 4.061878 3.444848 -0.231386 C 8.881439 2.790736 3.660151 -0.089316 C 11.842496 9.434518 18.650108 -0.236534 C 12.526083 9.826809 17.587447 -0.064399 C 11.769811 10.855355 6.127711 -0.226506 C 12.330525 11.134448 7.365235 -0.087113 C 8.646078 13.328159 3.476675 -0.219446 C 7.955568 14.540165 3.489781 -0.110556 C 14.535309 13.360558 12.636414 0.595745 C 3.895581 18.662155 0.447456 0.567240 C 0.319815 1.102710 12.420175 0.077608 C 16.607184 19.468012 12.317204 -0.074557 C 16.824547 2.359800 12.133728 -0.062258 C 3.341789 18.943200 17.846747 -0.046816 C 0.882606 1.216690 13.862705 -0.068473 C 1.479663 0.938963 11.486321 -0.071183 C 17.147477 4.717649 12.341542 0.280101 C 15.445605 6.342049 12.115006 -0.068327 C 16.269371 7.322778 12.634354 -0.063151 C 14.526656 15.860295 12.465108 -0.054159 C 15.205052 17.070349 12.382731 -0.228668 C 2.256702 0.005855 15.334816 0.276683 C 2.504178 0.520518 17.664956 -0.073816 C 15.241394 14.685371 12.680411 -0.080459 C 15.876524 5.046511 11.946508 -0.230975 C 1.811938 0.554673 9.152062 0.288618 C 3.353903 19.289822 6.956534 -0.071898 C 1.964231 0.824398 16.414139 -0.252975 C 16.551458 17.132803 12.573695 0.282090 C 4.165554 18.880746 5.795770 0.637110 C 15.762305 8.725270 12.835803 0.619489 C 2.017880 0.050744 6.835964 -0.083985 C 1.235648 0.431326 7.911730 -0.228074 C 0.726852 5.696622 12.805848 -0.231386 C 0.228439 6.967764 13.021151 -0.089316 C 3.189496 0.323982 9.289108 -0.236533 C 3.873083 19.448691 8.226447 -0.064399 C 3.116811 18.420145 15.488711 -0.226507 C 3.677525 18.141051 16.726235 -0.087113 C -0.006922 15.947341 12.837675 -0.219446 C 16.608568 14.735335 12.850781 -0.110556 C 11.423691 3.602058 12.636414 0.595743 C 4.757419 8.903655 0.447456 0.567239 C 8.333185 10.861210 12.420175 0.077608 C 9.351816 9.709512 12.317204 -0.074557 C 9.134453 12.118300 12.133728 -0.062258 C 5.311211 9.184700 17.846747 -0.046815 C 7.770394 10.975190 13.862705 -0.068473 C 7.173337 10.697463 11.486321 -0.071183 C 8.811523 14.476149 12.341542 0.280103 C 10.513395 16.100549 12.115006 -0.068325 C 9.689629 17.081278 12.634354 -0.063157 C 11.432344 6.101795 12.465108 -0.054159 C 10.753948 7.311849 12.382731 -0.228668 C 6.396298 9.764355 15.334816 0.276683 C 6.148822 10.279018 17.664956 -0.073817 C 10.717606 4.926871 12.680411 -0.080455 C 10.082476 14.805011 11.946508 -0.230973 C 6.841062 10.313173 9.152062 0.288619 C 5.299097 9.531322 6.956534 -0.071900 C 6.688769 10.582898 16.414139 -0.252976 C 9.407542 7.374303 12.573695 0.282090 C 4.487446 9.122246 5.795770 0.637121 C 10.196695 18.483770 12.835803 0.619502 C 6.635120 9.809244 6.835964 -0.083984 C 7.417352 10.189826 7.911730 -0.228073 C 7.926148 15.455122 12.805848 -0.231384 C 8.424561 16.726264 13.021151 -0.089315 C 5.463504 10.082482 9.289108 -0.236533 C 4.779917 9.690190 8.226447 -0.064399 C 5.536189 8.661645 15.488711 -0.226505 C 4.975475 8.382551 16.726235 -0.087111 C 8.659922 6.188841 12.837675 -0.219447 C 9.350432 4.976835 12.850781 -0.110556 C 2.770691 6.156442 3.275414 0.595743 C 13.410419 0.854845 9.808456 0.567240 C 16.986185 18.414289 3.059175 0.077608 C 0.698816 0.048988 2.956204 -0.074557 C 0.481453 17.157200 2.772728 -0.062258 C 13.964211 0.573800 8.485747 -0.046816 C 16.423394 18.300310 4.501705 -0.068473 C 15.826337 18.578037 2.125321 -0.071183 C 0.158523 14.799351 2.980542 0.280103 C 1.860395 13.174951 2.754006 -0.068325 C 1.036629 12.194222 3.273354 -0.063157 C 2.779344 3.656705 3.104108 -0.054159 C 2.100948 2.446651 3.021731 -0.228668 C 15.049298 -0.005855 5.973816 0.276683 C 14.801822 18.996482 8.303956 -0.073817 C 2.064606 4.831629 3.319411 -0.080455 C 1.429476 14.470489 2.585508 -0.230973 C 15.494062 18.962327 18.513062 0.288619 C 13.952097 0.227178 16.317534 -0.071900 C 15.341769 18.692602 7.053139 -0.252976 C 0.754542 2.384197 3.212695 0.282090 C 13.140446 0.636254 15.156770 0.637121 C 1.543695 10.791730 3.474803 0.619502 C 15.288120 19.466256 16.196964 -0.083983 C 16.070352 19.085674 17.272730 -0.228073 C 16.579148 13.820378 3.444848 -0.231384 C 17.077561 12.549236 3.660151 -0.089315 C 14.116504 19.193018 18.650108 -0.236533 C 13.432917 0.068309 17.587447 -0.064399 C 14.189189 1.096855 6.127711 -0.226505 C 13.628475 1.375948 7.365235 -0.087111 C 0.006922 3.569659 3.476675 -0.219447 C 0.697432 4.781665 3.489781 -0.110556 O 4.689407 15.973298 3.084824 -0.494542 O 6.583722 16.967885 3.468999 -0.610820 O 13.583826 11.343671 9.883157 -0.568036 O 12.015210 10.132836 10.811955 -0.542300 O 9.041693 6.281156 2.846118 -0.211628 O 5.981300 0.756869 3.011995 -0.538502 O 8.667710 11.022616 3.173379 -0.183043 O 9.609849 8.855644 0.784077 -0.188686 O 12.246937 10.525128 14.059473 -0.552680 O 10.485186 9.557670 4.716072 -0.173204 O 7.858655 0.268164 4.141494 -0.586793 O 14.035166 10.558697 15.330510 -0.634958 O 13.342407 13.302202 12.445824 -0.494542 O 15.236722 12.307615 12.829999 -0.610821 O 4.930826 17.931829 0.522157 -0.568036 O 3.362210 19.142664 1.450955 -0.542299 O 0.388693 3.477344 12.207118 -0.211628 O 14.634300 9.001631 12.372995 -0.538502 O 0.014710 18.252884 12.534379 -0.183043 O 0.956849 0.902856 10.145077 -0.188686 O 3.593937 18.750372 4.698473 -0.552679 O 1.832186 0.200830 14.077072 -0.173204 O 16.511655 9.490336 13.502494 -0.586794 O 5.382166 18.716803 5.969510 -0.634957 O 12.616593 3.543702 12.445824 -0.494544 O 10.722278 2.549115 12.829999 -0.610825 O 3.722174 8.173329 0.522157 -0.568033 O 5.290790 9.384164 1.450955 -0.542301 O 8.264307 13.235844 12.207118 -0.211627 O 11.324700 18.760131 12.372995 -0.538493 O 8.638290 8.494384 12.534379 -0.183042 O 7.696151 10.661356 10.145077 -0.188686 O 5.059063 8.991872 4.698473 -0.552673 O 6.820814 9.959330 14.077072 -0.173203 O 9.447345 19.248836 13.502494 -0.586819 O 3.270834 8.958303 5.969510 -0.634984 O 3.963593 6.214798 3.084824 -0.494544 O 2.069278 7.209385 3.468999 -0.610823 O 12.375174 1.585171 9.883157 -0.568033 O 13.943790 0.374336 10.811955 -0.542301 O 16.917307 16.039656 2.846118 -0.211627 O 2.671700 10.515369 3.011995 -0.538493 O -0.014710 1.264116 3.173379 -0.183042 O 16.349151 18.614144 0.784077 -0.188686 O 13.712063 0.766628 14.059473 -0.552673 O 15.473814 19.316170 4.716072 -0.173203 O 0.794345 10.026664 4.141494 -0.586818 O 11.923834 0.800197 15.330510 -0.634985 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 Cd 13.507333 10.905124 12.301852 0.986675 170.859590 0.42981652E+04 0.16262199E+06 23.275995 20.187692 0.750474 1.965050 0.998577 75.996398 201.909622 0.455290 0.355567 -1.219811 -0.012459 -0.029509 -0.022799 0.039317 0.025949 -0.036520 0.002566 0.000057 -0.152522 -0.067163 0.009725 0.057438 27.987319 21.657433 2.472941 4.335921 30.603479 1.254916 31.701044 -0.002445 2 Cd 16.080389 11.270092 14.722981 0.998991 144.466977 0.37783079E+04 0.14000875E+06 21.540867 19.613507 0.438901 1.864586 0.999573 77.851281 212.474152 0.432916 0.381807 -1.184687 -0.039144 -0.077072 0.006272 0.086670 -0.063713 -0.052528 -0.049539 -0.022312 0.124705 -0.118043 0.043452 0.074591 23.161507 23.690593 1.392947 1.277848 25.804997 0.323858 19.988930 0.129512 3 Cd 4.854333 18.370376 2.940852 0.986675 170.859560 0.42981643E+04 0.16262194E+06 23.275991 20.187688 0.750475 1.965050 0.998577 75.996396 201.909600 0.455290 0.355567 -1.219811 -0.012459 0.029510 -0.022798 0.039317 -0.025949 -0.036520 -0.002566 0.000058 -0.152521 -0.067162 0.009725 0.057437 27.987314 21.657441 -2.472953 4.335947 30.603454 -1.254926 31.701047 -0.002445 4 Cd 7.427389 18.005408 5.361981 0.998984 144.471174 0.37784489E+04 0.14001534E+06 21.541325 19.613913 0.438877 1.864574 0.999573 77.852152 212.477888 0.432910 0.381809 -1.184685 -0.039156 0.077080 0.006259 0.086682 0.063720 -0.052541 0.049548 -0.022319 0.124694 -0.118060 0.043461 0.074599 23.162009 23.691114 -1.392989 1.277893 25.805564 -0.323865 19.989348 0.129526 5 Cd 3.798667 8.611876 2.940852 0.986667 170.860018 0.42981925E+04 0.16262327E+06 23.276011 20.187740 0.750491 1.965053 0.998577 75.996623 201.910341 0.455290 0.355566 -1.219811 0.012467 0.029508 -0.022803 0.039321 0.025941 0.036527 -0.002566 0.000050 -0.152513 -0.067165 0.009734 0.057431 27.987310 21.657389 2.472934 -4.335843 30.603626 -1.254678 31.700916 -0.002444 6 Cd 1.225611 8.247104 5.361981 0.999068 144.441670 0.37773582E+04 0.13996428E+06 21.537832 19.610573 0.439405 1.864733 0.999574 77.846920 212.452847 0.432966 0.381789 -1.184705 0.039144 0.077106 0.006300 0.086702 -0.063725 0.052547 0.049498 -0.022411 0.124494 -0.118032 0.043509 0.074524 23.158372 23.687703 1.391854 -1.276785 25.801318 -0.325039 19.986096 0.129446 7 Cd 12.451667 1.146624 12.301852 0.986666 170.860062 0.42981939E+04 0.16262334E+06 23.276017 20.187745 0.750490 1.965053 0.998577 75.996630 201.910379 0.455290 0.355567 -1.219811 0.012468 -0.029508 -0.022803 0.039321 -0.025941 0.036528 0.002566 0.000049 -0.152514 -0.067166 0.009734 0.057432 27.987316 21.657385 -2.472924 -4.335822 30.603648 1.254671 31.700914 -0.002444 8 Cd 9.878611 1.511396 14.722981 0.999072 144.438193 0.37772414E+04 0.13995882E+06 21.537455 19.610239 0.439422 1.864742 0.999573 77.846187 212.449731 0.432970 0.381788 -1.184707 0.039134 -0.077099 0.006311 0.086692 0.063719 0.052537 -0.049491 -0.022406 0.124502 -0.118019 0.043501 0.074517 23.157959 23.687274 -1.391820 -1.276748 25.800849 0.325034 19.985753 0.129439 9 H 7.533302 9.813148 2.059420 0.099871 1.198687 0.93920452E+01 0.97306888E+02 1.950526 1.850500 -1.451461 2.171824 0.991666 4.161757 12.519382 0.432388 1.367254 -0.687769 -0.015018 0.001797 -0.033040 0.036337 0.004487 0.003205 -0.007663 -0.017673 0.015974 -0.013971 0.000498 0.013472 2.049188 1.856868 -0.093659 0.358630 1.766251 0.078837 2.524444 -0.000048 10 H 7.244292 9.699949 3.635812 0.094338 1.047153 0.79373915E+01 0.79218901E+02 1.815793 1.726502 -1.385196 2.202250 0.991598 4.117253 12.343981 0.435780 1.408275 -0.679508 -0.027555 -0.003268 0.022443 0.035688 0.003603 -0.001781 0.005714 -0.005150 0.003152 -0.007491 -0.000019 0.007510 1.904301 1.939941 -0.048005 -0.432565 1.674240 -0.071268 2.098722 -0.000010 11 H 7.443311 7.303261 3.437359 0.099598 1.236454 0.10005855E+02 0.10388486E+03 1.916713 1.857046 -0.970278 2.408315 0.995835 3.730961 10.742859 0.456442 1.292476 -0.707144 -0.027487 -0.002333 0.027740 0.039122 -0.004472 -0.004687 -0.005637 0.002353 0.010644 -0.010280 0.002839 0.007442 1.972655 2.051148 0.116168 -0.398124 1.924858 0.021898 1.941958 0.000003 12 H 7.766933 7.453542 1.872200 0.100221 1.320650 0.10801649E+02 0.11426985E+03 2.001820 1.928803 -1.127536 2.334286 0.994787 3.791904 11.007478 0.448278 1.291567 -0.707538 -0.013441 0.000623 -0.037320 0.039671 -0.005761 0.008218 0.009154 -0.004751 0.020661 -0.016016 0.002232 0.013783 2.069846 1.781687 0.036066 0.282504 1.958786 -0.150768 2.469066 -0.000004 13 H 8.798370 8.628466 5.156039 0.090593 1.215811 0.96435879E+01 0.99466474E+02 1.907090 1.828269 -1.145405 2.325464 0.994451 3.837020 11.107075 0.456873 1.299789 -0.704290 -0.028015 0.006097 0.022726 0.036586 0.005341 -0.005575 0.005443 -0.005154 -0.016134 -0.012075 0.003171 0.008904 1.975933 2.128423 -0.149560 -0.348811 1.550421 0.190540 2.248956 -0.000025 14 H 9.957872 7.656519 4.628078 0.091409 1.382160 0.11329250E+02 0.11990380E+03 1.970629 1.901192 -1.080354 2.346245 0.997200 3.728824 10.428109 0.483718 1.196415 -0.729535 0.018677 -0.030743 0.003743 0.036166 -0.002207 0.000107 -0.007430 0.012197 -0.038485 -0.016198 0.003210 0.012988 2.024703 1.741627 -0.277434 0.151741 2.476643 0.114940 1.855837 -0.000049 15 H 10.617231 9.658963 2.325272 0.093019 1.506193 0.12678115E+02 0.13839251E+03 2.092964 2.013094 -1.473935 2.153137 0.992517 4.008486 11.489168 0.468105 1.198684 -0.727156 0.015704 0.034154 0.007417 0.038316 0.011466 0.005519 -0.005101 -0.007694 -0.021325 -0.015330 -0.000360 0.015690 2.165905 1.943131 0.289017 -0.088454 2.294973 0.219136 2.259612 -0.000014 16 H 10.762601 8.062473 2.226046 0.094838 1.501710 0.12539912E+02 0.13568364E+03 2.069589 1.992230 -1.120964 2.330990 0.994626 3.716462 10.397256 0.476933 1.186904 -0.733390 0.021620 -0.029559 0.004750 0.036928 -0.013641 0.005062 0.003985 0.005332 0.015696 -0.018209 0.006550 0.011659 2.126910 2.055295 -0.388692 -0.097928 2.350998 -0.153364 1.974438 -0.000020 17 H 5.903077 3.189078 2.506876 0.112486 1.176070 0.84097419E+01 0.83102978E+02 1.800266 1.663754 -1.001501 2.401198 0.997473 3.475190 9.573373 0.502164 1.234318 -0.719620 -0.038945 -0.007514 -0.010904 0.041135 0.001871 0.010140 -0.004786 0.014158 -0.024369 -0.014729 -0.000767 0.015496 1.875951 2.498305 0.338882 0.201029 1.725601 0.035695 1.403948 0.000009 18 H 4.928749 13.439406 3.014242 0.118064 1.037682 0.72648047E+01 0.69605062E+02 1.687249 1.569204 -0.999451 2.407675 0.997530 3.452066 9.539680 0.502948 1.271060 -0.710307 -0.040911 -0.000807 -0.002823 0.041016 0.002662 0.002904 0.002218 0.009409 -0.033125 -0.011711 0.000275 0.011436 1.741072 2.416213 -0.135762 0.095654 1.530102 0.008171 1.276900 -0.000001 19 H 6.070945 11.409638 2.828894 0.135493 1.009418 0.71212476E+01 0.68858159E+02 1.739981 1.614839 -1.351814 2.245225 0.993587 3.737401 10.866820 0.461289 1.373199 -0.686918 -0.023695 -0.026737 -0.007579 0.036521 0.001799 0.002333 0.001223 0.006182 -0.051010 -0.017244 0.004940 0.012304 1.821631 1.672859 0.201993 0.097596 2.348518 0.216782 1.443515 0.000005 20 H 10.946045 8.685065 9.048343 0.117398 1.114571 0.80560793E+01 0.78735964E+02 1.739053 1.630889 -0.900565 2.452120 0.998733 3.386222 9.268690 0.506175 1.238101 -0.719268 -0.011644 -0.025671 0.031105 0.041977 0.012459 0.000846 -0.007214 -0.006767 0.002951 -0.015095 0.000528 0.014567 1.804461 1.440800 0.084446 -0.057610 1.650889 -0.391299 2.321692 -0.000003 21 H 6.650696 5.367175 2.203579 0.137727 1.135620 0.82801586E+01 0.81760355E+02 1.785053 1.672774 -1.087164 2.375469 0.996859 3.413379 9.495897 0.489480 1.267265 -0.712668 -0.027314 0.021169 -0.017843 0.038892 -0.000899 0.011897 -0.008583 0.000333 -0.032143 -0.019175 0.004450 0.014725 1.836882 1.809332 -0.256248 0.194081 2.218290 -0.260202 1.483026 0.000006 22 H 10.056517 8.175671 6.942118 0.128575 1.167418 0.88097456E+01 0.87227998E+02 1.733061 1.660232 -1.013649 2.396436 0.998329 3.313401 8.853489 0.527239 1.173291 -0.735860 -0.020982 -0.031180 0.004733 0.037879 0.018017 0.001636 -0.007627 -0.017880 0.012313 -0.023266 0.003144 0.020122 1.757644 1.694229 0.340699 0.222508 1.830772 0.157089 1.747931 -0.000003 23 H 10.265919 9.781920 15.340807 0.099888 1.059929 0.73677878E+01 0.71619734E+02 1.779162 1.627940 -1.136437 2.328418 0.995435 3.776366 10.893947 0.467132 1.348873 -0.692220 -0.015687 -0.001281 -0.033774 0.037261 0.006225 0.008357 -0.000045 0.016085 0.016506 -0.013395 -0.001139 0.014534 1.887578 1.713453 -0.045679 0.382045 1.342725 -0.140651 2.606555 0.000001 24 H 8.962777 9.153473 17.154969 0.129016 1.195129 0.89566036E+01 0.90543034E+02 1.861631 1.749959 -1.272335 2.276743 0.995111 3.655717 10.421257 0.472553 1.282164 -0.707842 -0.031627 -0.009589 -0.005237 0.033461 0.010355 0.000070 -0.001018 0.016585 0.020125 -0.016659 0.006703 0.009957 1.895760 2.547003 0.106516 0.107034 1.405200 -0.050377 1.735077 0.000002 25 H 10.293609 4.264464 3.605857 0.134030 1.194844 0.86263275E+01 0.84490288E+02 1.727948 1.618388 -0.947328 2.436949 0.998451 3.193291 8.332864 0.549230 1.138599 -0.745558 0.036419 0.002874 0.003174 0.036670 -0.000340 0.006842 -0.008872 0.010881 -0.050508 -0.021353 0.005591 0.015762 1.774866 2.320013 0.160457 0.169957 1.622898 -0.003698 1.381688 -0.000007 26 H 9.431770 2.144918 4.087013 0.112228 1.259662 0.92087503E+01 0.92291075E+02 1.829026 1.700261 -1.014911 2.391258 0.997772 3.413782 9.208793 0.519141 1.177231 -0.734470 0.022918 -0.024552 0.021183 0.039708 -0.002431 0.011304 -0.006050 0.012603 -0.025837 -0.015413 -0.001645 0.017058 1.894805 1.939069 -0.344254 0.285914 2.148882 -0.347576 1.596464 0.000049 27 H 12.273415 9.309609 0.765730 0.127592 1.169185 0.84110957E+01 0.82002950E+02 1.709200 1.600241 -1.023675 2.392982 0.998239 3.239726 8.481591 0.550275 1.141694 -0.743785 0.023178 -0.004346 0.027987 0.036597 0.004903 0.008952 -0.006343 0.031845 0.024295 -0.022702 0.003566 0.019136 1.766993 1.622401 -0.006629 0.157441 1.320024 -0.177043 2.358556 -0.000002 28 H 13.448493 10.014173 17.707268 0.099372 1.349388 0.10177315E+02 0.10430843E+03 1.898731 1.775581 -1.037234 2.371941 0.997417 3.490830 9.442021 0.514448 1.161659 -0.738841 0.035911 0.006164 0.008541 0.037424 0.002975 0.010196 -0.002778 0.022095 0.017497 -0.015331 -0.001916 0.017247 1.940885 2.606556 0.258182 -0.004453 1.488301 -0.043965 1.727797 0.000143 29 H 11.967099 11.411590 5.382575 0.131649 1.156152 0.83429925E+01 0.81198799E+02 1.700917 1.599005 -0.918514 2.448785 0.998598 3.202174 8.384469 0.547608 1.149235 -0.742333 0.008860 0.024476 -0.026626 0.037236 0.015576 0.003145 -0.007065 -0.009955 0.018223 -0.021072 0.005864 0.015208 1.746704 1.506235 0.172204 -0.079034 1.662216 -0.379178 2.071662 0.000002 30 H 12.936235 11.858529 7.462589 0.121067 1.286383 0.95184651E+01 0.95988637E+02 1.848191 1.726267 -1.015412 2.400277 0.997712 3.347818 8.997949 0.517336 1.174033 -0.736490 0.028970 0.032436 0.002596 0.043567 0.015680 -0.002715 -0.006259 -0.011856 0.003050 -0.017375 -0.001408 0.018783 1.903697 1.965798 0.570486 0.126400 2.040397 0.086338 1.704897 -0.000004 31 H 9.582332 13.294980 3.637685 0.135449 1.185158 0.86696579E+01 0.85485034E+02 1.758484 1.654413 -0.915614 2.455106 0.998795 3.225300 8.596054 0.524687 1.183906 -0.734313 0.036851 0.001711 0.006427 0.037446 0.002844 0.005871 0.001999 0.004689 -0.061795 -0.021681 0.006628 0.015053 1.797738 2.364333 -0.106494 0.186622 1.597514 -0.019825 1.431366 -0.000028 32 H 8.438406 15.348169 3.617090 0.095914 1.526385 0.11758256E+02 0.12588826E+03 2.112626 1.946866 -1.259052 2.258406 0.995517 3.810482 10.797024 0.473264 1.208816 -0.726025 0.025277 0.029828 -0.007030 0.039724 0.007827 0.003569 -0.006104 0.016062 -0.060009 -0.022344 0.001103 0.021242 2.194301 2.050516 0.358239 0.085808 2.935058 0.159637 1.597328 0.001002 33 H 16.186302 19.462352 11.420420 0.099871 1.198687 0.93920454E+01 0.97306890E+02 1.950526 1.850500 -1.451461 2.171824 0.991666 4.161757 12.519382 0.432388 1.367254 -0.687769 -0.015018 -0.001797 -0.033040 0.036337 -0.004487 0.003205 0.007663 -0.017673 0.015974 -0.013971 0.000498 0.013472 2.049188 1.856868 0.093659 0.358630 1.766251 -0.078837 2.524444 -0.000048 34 H 15.897292 0.058551 12.996812 0.094337 1.047153 0.79373901E+01 0.79218884E+02 1.815793 1.726502 -1.385196 2.202250 0.991598 4.117253 12.343981 0.435780 1.408276 -0.679508 -0.027555 0.003268 0.022443 0.035688 -0.003603 -0.001781 -0.005714 -0.005150 0.003152 -0.007491 -0.000019 0.007510 1.904301 1.939941 0.048005 -0.432565 1.674240 0.071268 2.098722 -0.000010 35 H 16.096311 2.455239 12.798359 0.099598 1.236454 0.10005855E+02 0.10388486E+03 1.916712 1.857046 -0.970278 2.408315 0.995835 3.730961 10.742858 0.456442 1.292476 -0.707144 -0.027487 0.002333 0.027740 0.039122 0.004472 -0.004687 0.005637 0.002353 0.010644 -0.010280 0.002839 0.007442 1.972654 2.051147 -0.116168 -0.398124 1.924858 -0.021898 1.941957 0.000003 36 H 16.419933 2.304958 11.233200 0.100221 1.320650 0.10801649E+02 0.11426985E+03 2.001820 1.928803 -1.127536 2.334286 0.994787 3.791904 11.007479 0.448278 1.291568 -0.707538 -0.013441 -0.000623 -0.037319 0.039671 0.005761 0.008218 -0.009154 -0.004751 0.020661 -0.016016 0.002232 0.013783 2.069846 1.781687 -0.036066 0.282504 1.958786 0.150768 2.469066 -0.000004 37 H 0.145370 1.130034 14.517039 0.090593 1.215811 0.96435899E+01 0.99466497E+02 1.907090 1.828269 -1.145405 2.325464 0.994451 3.837020 11.107074 0.456873 1.299788 -0.704290 -0.028015 -0.006097 0.022726 0.036586 -0.005341 -0.005575 -0.005443 -0.005154 -0.016134 -0.012075 0.003171 0.008904 1.975933 2.128423 0.149560 -0.348811 1.550421 -0.190540 2.248956 -0.000025 38 H 1.304872 2.101981 13.989078 0.091409 1.382160 0.11329251E+02 0.11990380E+03 1.970628 1.901191 -1.080354 2.346245 0.997200 3.728824 10.428106 0.483719 1.196414 -0.729536 0.018677 0.030743 0.003743 0.036166 0.002207 0.000107 0.007429 0.012197 -0.038485 -0.016198 0.003210 0.012989 2.024702 1.741627 0.277433 0.151741 2.476643 -0.114940 1.855836 -0.000049 39 H 1.964231 0.099537 11.686272 0.093019 1.506192 0.12678110E+02 0.13839244E+03 2.092964 2.013094 -1.473935 2.153137 0.992517 4.008485 11.489166 0.468105 1.198685 -0.727156 0.015704 -0.034154 0.007417 0.038316 -0.011466 0.005519 0.005101 -0.007694 -0.021325 -0.015330 -0.000360 0.015690 2.165905 1.943130 -0.289017 -0.088454 2.294973 -0.219136 2.259612 -0.000014 40 H 2.109601 1.696027 11.587046 0.094838 1.501710 0.12539919E+02 0.13568373E+03 2.069589 1.992230 -1.120965 2.330990 0.994626 3.716463 10.397259 0.476933 1.186904 -0.733390 0.021620 0.029559 0.004750 0.036928 0.013641 0.005062 -0.003985 0.005332 0.015696 -0.018209 0.006550 0.011659 2.126911 2.055295 0.388692 -0.097928 2.350999 0.153364 1.974438 -0.000020 41 H 14.556077 6.569422 11.867876 0.112486 1.176070 0.84097425E+01 0.83102995E+02 1.800267 1.663755 -1.001501 2.401198 0.997473 3.475190 9.573377 0.502163 1.234319 -0.719620 -0.038945 0.007514 -0.010904 0.041135 -0.001871 0.010140 0.004786 0.014158 -0.024369 -0.014729 -0.000767 0.015496 1.875952 2.498307 -0.338882 0.201029 1.725602 -0.035695 1.403949 0.000010 42 H 13.581749 15.836094 12.375242 0.118064 1.037682 0.72648084E+01 0.69605108E+02 1.687249 1.569204 -0.999452 2.407675 0.997530 3.452067 9.539684 0.502948 1.271060 -0.710307 -0.040911 0.000807 -0.002823 0.041016 -0.002662 0.002904 -0.002218 0.009409 -0.033125 -0.011711 0.000275 0.011436 1.741072 2.416214 0.135763 0.095654 1.530103 -0.008171 1.276900 -0.000001 43 H 14.723945 17.865862 12.189894 0.135493 1.009418 0.71212476E+01 0.68858159E+02 1.739981 1.614839 -1.351814 2.245225 0.993587 3.737401 10.866820 0.461289 1.373199 -0.686918 -0.023695 0.026737 -0.007579 0.036521 -0.001799 0.002333 -0.001223 0.006182 -0.051010 -0.017244 0.004940 0.012304 1.821631 1.672859 -0.201993 0.097596 2.348518 -0.216782 1.443515 0.000005 44 H 2.293045 1.073435 18.409343 0.117398 1.114571 0.80560795E+01 0.78735963E+02 1.739053 1.630889 -0.900566 2.452119 0.998733 3.386222 9.268689 0.506175 1.238101 -0.719268 -0.011644 0.025671 0.031105 0.041977 -0.012459 0.000846 0.007214 -0.006767 0.002951 -0.015095 0.000528 0.014567 1.804460 1.440800 -0.084446 -0.057610 1.650889 0.391299 2.321692 -0.000004 45 H 15.303696 4.391325 11.564579 0.137727 1.135620 0.82801573E+01 0.81760339E+02 1.785053 1.672774 -1.087164 2.375469 0.996859 3.413379 9.495897 0.489480 1.267265 -0.712668 -0.027314 -0.021169 -0.017843 0.038892 0.000899 0.011897 0.008583 0.000333 -0.032143 -0.019175 0.004450 0.014725 1.836882 1.809332 0.256248 0.194081 2.218290 0.260202 1.483026 0.000007 46 H 1.403517 1.582829 16.303118 0.128575 1.167417 0.88097356E+01 0.87227866E+02 1.733059 1.660231 -1.013649 2.396436 0.998329 3.313400 8.853482 0.527240 1.173290 -0.735860 -0.020982 0.031180 0.004733 0.037879 -0.018017 0.001636 0.007627 -0.017880 0.012313 -0.023266 0.003144 0.020122 1.757642 1.694228 -0.340699 0.222508 1.830770 -0.157089 1.747929 -0.000003 47 H 1.612919 -0.023420 5.979807 0.099888 1.059929 0.73677878E+01 0.71619734E+02 1.779162 1.627940 -1.136437 2.328418 0.995435 3.776366 10.893947 0.467132 1.348873 -0.692220 -0.015687 0.001281 -0.033774 0.037261 -0.006225 0.008357 0.000045 0.016085 0.016506 -0.013395 -0.001139 0.014534 1.887578 1.713453 0.045679 0.382045 1.342725 0.140651 2.606555 0.000001 48 H 0.309777 0.605027 7.793969 0.129016 1.195129 0.89566022E+01 0.90543017E+02 1.861631 1.749958 -1.272335 2.276743 0.995111 3.655717 10.421257 0.472553 1.282164 -0.707842 -0.031627 0.009589 -0.005237 0.033461 -0.010355 0.000070 0.001018 0.016585 0.020125 -0.016659 0.006703 0.009957 1.895760 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0.93920482E+01 0.97306925E+02 1.950526 1.850500 -1.451461 2.171824 0.991666 4.161757 12.519382 0.432388 1.367254 -0.687769 0.015018 -0.001797 -0.033039 0.036337 0.004487 -0.003204 0.007663 -0.017673 0.015974 -0.013971 0.000498 0.013472 2.049188 1.856869 -0.093659 -0.358630 1.766252 -0.078837 2.524444 -0.000048 58 H 10.061708 9.817051 12.996812 0.094338 1.047150 0.79373665E+01 0.79218596E+02 1.815790 1.726500 -1.385198 2.202250 0.991598 4.117248 12.343965 0.435780 1.408277 -0.679508 0.027555 0.003268 0.022443 0.035688 0.003603 0.001781 -0.005714 -0.005150 0.003152 -0.007491 -0.000020 0.007510 1.904298 1.939938 -0.048005 0.432564 1.674238 0.071268 2.098719 -0.000010 59 H 9.862689 12.213739 12.798359 0.099598 1.236453 0.10005846E+02 0.10388476E+03 1.916712 1.857046 -0.970279 2.408315 0.995835 3.730958 10.742851 0.456442 1.292477 -0.707144 0.027487 0.002332 0.027740 0.039122 -0.004472 0.004687 0.005637 0.002353 0.010644 -0.010280 0.002839 0.007442 1.972654 2.051147 0.116168 0.398124 1.924858 -0.021898 1.941958 0.000003 60 H 9.539067 12.063458 11.233200 0.100221 1.320649 0.10801641E+02 0.11426974E+03 2.001819 1.928802 -1.127535 2.334287 0.994787 3.791903 11.007473 0.448278 1.291567 -0.707538 0.013441 -0.000623 -0.037319 0.039671 -0.005761 -0.008218 -0.009154 -0.004751 0.020661 -0.016016 0.002232 0.013783 2.069845 1.781687 0.036066 -0.282504 1.958785 0.150768 2.469065 -0.000004 61 H 8.507630 10.888534 14.517039 0.090594 1.215811 0.96435890E+01 0.99466496E+02 1.907090 1.828269 -1.145408 2.325463 0.994451 3.837021 11.107081 0.456873 1.299789 -0.704290 0.028015 -0.006097 0.022726 0.036586 0.005341 0.005575 -0.005443 -0.005154 -0.016134 -0.012075 0.003171 0.008904 1.975934 2.128423 -0.149560 0.348811 1.550421 -0.190540 2.248957 -0.000025 62 H 7.348128 11.860481 13.989078 0.091408 1.382163 0.11329288E+02 0.11990429E+03 1.970632 1.901194 -1.080355 2.346244 0.997200 3.728830 10.428128 0.483718 1.196415 -0.729535 -0.018677 0.030743 0.003743 0.036166 -0.002207 -0.000107 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0.80561009E+01 0.78736229E+02 1.739055 1.630891 -0.900567 2.452119 0.998733 3.386227 9.268708 0.506174 1.238101 -0.719268 0.011644 0.025671 0.031105 0.041977 0.012459 -0.000846 0.007214 -0.006767 0.002952 -0.015095 0.000528 0.014567 1.804463 1.440802 0.084446 0.057610 1.650891 0.391300 2.321696 -0.000004 69 H 10.655304 14.149825 11.564579 0.137728 1.135614 0.82800940E+01 0.81759546E+02 1.785046 1.672767 -1.087159 2.375472 0.996859 3.413365 9.495844 0.489481 1.267264 -0.712668 0.027314 -0.021169 -0.017843 0.038892 -0.000900 -0.011897 0.008583 0.000333 -0.032142 -0.019175 0.004450 0.014725 1.836875 1.809324 -0.256247 -0.194080 2.218280 0.260201 1.483020 0.000007 70 H 7.249483 11.341329 16.303118 0.128574 1.167423 0.88097933E+01 0.87228602E+02 1.733067 1.660238 -1.013653 2.396434 0.998329 3.313409 8.853522 0.527238 1.173292 -0.735860 0.020982 0.031180 0.004733 0.037879 0.018017 -0.001637 0.007627 -0.017880 0.012314 -0.023266 0.003144 0.020121 1.757650 1.694235 0.340701 -0.222509 1.830778 -0.157090 1.747938 -0.000003 71 H 7.040081 9.735080 5.979807 0.099888 1.059927 0.73677702E+01 0.71619519E+02 1.779160 1.627938 -1.136435 2.328419 0.995435 3.776361 10.893929 0.467132 1.348873 -0.692220 0.015687 0.001281 -0.033774 0.037262 0.006225 -0.008357 0.000045 0.016084 0.016506 -0.013395 -0.001139 0.014534 1.887575 1.713452 -0.045680 -0.382045 1.342723 0.140651 2.606550 0.000001 72 H 8.343223 10.363527 7.793969 0.129017 1.195127 0.89565870E+01 0.90542836E+02 1.861630 1.749958 -1.272336 2.276743 0.995111 3.655714 10.421251 0.472553 1.282165 -0.707842 0.031627 0.009589 -0.005237 0.033461 0.010355 -0.000070 0.001018 0.016585 0.020126 -0.016659 0.006703 0.009957 1.895759 2.547003 0.106516 -0.107034 1.405199 0.050377 1.735076 0.000002 73 H 7.012391 15.252535 12.966857 0.134032 1.194836 0.86262488E+01 0.84489322E+02 1.727940 1.618381 -0.947321 2.436953 0.998451 3.193276 8.332815 0.549231 1.138599 -0.745558 -0.036419 -0.002874 0.003174 0.036670 -0.000340 -0.006842 0.008871 0.010881 -0.050508 -0.021352 0.005590 0.015762 1.774858 2.320001 0.160458 -0.169955 1.622891 0.003698 1.381682 -0.000008 74 H 7.874230 17.372082 13.448013 0.112228 1.259647 0.92086076E+01 0.92289252E+02 1.829008 1.700245 -1.014888 2.391269 0.997772 3.413762 9.208708 0.519145 1.177228 -0.734471 -0.022918 0.024552 0.021183 0.039708 -0.002431 -0.011304 0.006049 0.012602 -0.025839 -0.015413 -0.001644 0.017058 1.894786 1.939048 -0.344247 -0.285908 2.148860 0.347572 1.596449 0.000049 75 H 5.032585 10.207391 10.126730 0.127592 1.169180 0.84110593E+01 0.82002512E+02 1.709197 1.600239 -1.023671 2.392985 0.998239 3.239718 8.481568 0.550275 1.141695 -0.743784 -0.023178 0.004345 0.027987 0.036597 0.004903 -0.008952 0.006343 0.031845 0.024295 -0.022702 0.003566 0.019136 1.766990 1.622398 -0.006629 -0.157441 1.320021 0.177042 2.358551 -0.000002 76 H 3.857507 9.502827 8.346268 0.099372 1.349399 0.10177420E+02 0.10430985E+03 1.898750 1.775597 -1.037222 2.371947 0.997417 3.490834 9.442073 0.514442 1.161669 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2.125321 -0.071183 28.554052 0.37941280E+03 0.87090006E+04 8.373997 6.540718 -0.502353 1.839890 0.996721 28.897558 84.840994 0.631073 0.422834 -1.049488 -0.068132 -0.006296 -0.062680 0.092792 -0.009221 0.019606 -0.007587 0.014623 0.158347 -0.038200 -0.020593 0.058793 10.837405 8.424004 0.288117 -3.606786 7.411359 -0.841769 16.676854 -0.000007 113 C 8.494477 5.040851 2.980542 0.280101 33.590007 0.34569801E+03 0.76600099E+04 9.226165 6.312710 -0.000248 2.020095 0.999529 24.752123 68.650512 0.639451 0.432281 -1.056327 0.018609 0.044320 -0.008160 0.048756 0.009998 -0.009770 -0.012477 -0.072232 -0.063603 -0.033363 -0.017344 0.050707 12.286933 9.647169 2.398539 1.182331 21.896594 -1.715625 5.317035 -0.000015 114 C 6.792605 3.416451 2.754006 -0.068327 35.444070 0.42175298E+03 0.98779429E+04 9.485700 6.929510 -0.049350 1.957076 0.999637 29.214023 84.874988 0.612519 0.426951 -1.053562 0.024599 0.026878 0.007293 0.037158 0.003503 0.009137 0.004987 0.050092 0.021199 -0.029366 0.002910 0.026456 11.548227 10.730652 2.591442 1.119962 18.331954 -2.107105 5.582075 0.000144 115 C 7.616371 2.435722 3.273354 -0.063151 40.402948 0.44417743E+03 0.10423415E+05 10.174188 6.963717 -0.042868 1.984292 0.999254 27.744521 77.835263 0.637523 0.409409 -1.076452 0.017431 0.040079 -0.001631 0.043736 -0.000338 0.011162 -0.006359 -0.004687 -0.022879 -0.016314 0.004330 0.011984 13.399689 12.487535 4.912725 1.154307 21.687688 -2.441005 6.023843 0.000566 116 C 5.873656 13.415205 3.104108 -0.054159 35.009834 0.41500869E+03 0.96554171E+04 9.366822 6.829815 0.053002 1.995526 0.999682 28.629500 82.189659 0.624598 0.421495 -1.059743 0.029626 -0.020228 -0.003141 0.036010 0.008741 0.002507 -0.006295 0.037836 0.015921 -0.024971 0.006684 0.018287 11.545618 11.063651 -2.994644 0.340726 18.603720 1.090604 4.969484 -0.000141 117 C 6.552052 12.205151 3.021731 -0.228668 38.358312 0.47853205E+03 0.11546510E+05 9.940014 7.334425 0.019442 1.974958 0.998925 30.636007 89.811566 0.602163 0.421553 -1.058823 -0.031839 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-0.029721 0.096520 -0.057925 0.016166 0.041759 9.434502 7.653439 -0.834533 -1.201946 13.400602 3.865571 7.249464 0.002355 272 O 3.270834 8.958303 5.969510 -0.634984 39.718403 0.59067436E+03 0.14555654E+05 9.239907 7.514349 0.360103 2.134458 0.997952 29.129322 77.839780 0.693356 0.358481 -1.137982 0.053635 0.027986 -0.011914 0.061659 -0.013454 0.005792 -0.020848 -0.017019 -0.261737 -0.090413 0.027896 0.062517 10.518725 17.065762 2.655328 2.439283 6.361872 0.834995 8.128542 0.000185 273 O 3.963593 6.214798 3.084824 -0.494544 29.174782 0.42980485E+03 0.97648969E+04 7.465539 6.368673 0.788272 2.325465 0.998570 26.099876 66.582054 0.761819 0.353882 -1.143682 -0.013612 -0.014386 -0.001827 0.019889 -0.000484 0.012008 -0.019739 0.080201 0.156149 -0.069361 0.010894 0.058467 8.336993 11.804258 2.100482 -1.097848 8.418829 -0.277264 4.787892 0.001369 274 O 2.069278 7.209385 3.468999 -0.610823 40.590836 0.61224444E+03 0.15254642E+05 9.479987 7.676419 0.087249 2.045263 0.997431 29.443398 79.651458 0.681091 0.360931 -1.133695 0.007936 -0.042454 -0.066409 0.079218 -0.046662 0.013835 0.006125 -0.055179 0.079740 -0.069848 0.028741 0.041107 11.393868 8.249840 -1.111148 -1.057571 19.308420 2.065400 6.623345 -0.002158 275 O 12.375174 1.585171 9.883157 -0.568033 29.978010 0.45691847E+03 0.10541281E+05 7.555263 6.507700 0.696611 2.255846 0.998877 27.714865 71.254859 0.763843 0.347574 -1.148792 0.019209 -0.003839 -0.011724 0.022830 -0.024470 -0.026733 0.018872 0.012302 -0.195396 -0.073311 0.007361 0.065950 8.401763 9.712562 -3.354114 -1.936928 7.296448 1.052314 8.196280 -0.004547 276 O 13.943790 0.374336 10.811955 -0.542301 37.190857 0.53068337E+03 0.12687587E+05 8.852311 7.108323 0.559599 2.248821 0.995202 26.875506 69.938965 0.717517 0.357051 -1.143092 -0.016563 0.004028 -0.022605 0.028312 0.027764 0.031116 -0.019039 -0.014130 0.072194 -0.056948 0.016086 0.040862 10.498751 8.457598 -1.529438 1.283424 6.857247 -2.113836 16.181409 -0.003679 277 O 16.917307 16.039656 2.846118 -0.211627 31.249448 0.33093017E+03 0.70321803E+04 8.043876 5.561483 0.359457 2.235745 0.999311 22.599328 55.480499 0.822387 0.350490 -1.148179 0.179808 0.020251 -0.009288 0.181183 0.048362 -0.001512 -0.026524 -0.221702 -0.321876 -0.110079 -0.066937 0.177016 11.072333 5.930615 -1.435689 0.108082 22.487188 -0.977011 4.799195 -0.000036 278 O 2.671700 10.515369 3.011995 -0.538493 34.836862 0.49106165E+03 0.11520285E+05 8.430307 6.809245 0.577048 2.249052 0.997690 26.791783 69.173088 0.737370 0.354073 -1.144938 -0.010242 0.005166 0.009138 0.014665 -0.010247 0.006629 0.049106 0.081340 0.018741 -0.075206 0.036305 0.038901 9.982283 13.024246 -5.288634 -2.214616 10.798003 0.961571 6.124601 -0.000701 279 O -0.014710 1.264116 3.173379 -0.183042 29.642503 0.34725858E+03 0.74775311E+04 7.768821 5.755141 0.371297 2.250120 0.999164 22.421543 55.627910 0.795263 0.357676 -1.140995 0.164489 -0.049364 -0.024265 0.173442 -0.009044 -0.006377 0.033161 -0.219449 -0.313367 -0.109055 -0.057388 0.166443 9.971491 7.089435 3.721696 -0.042272 17.744977 1.099868 5.080061 -0.000474 280 O 16.349151 18.614144 0.784077 -0.188686 32.113984 0.33632578E+03 0.71757352E+04 8.252835 5.645158 0.465959 2.286212 0.999153 22.268384 54.777092 0.807935 0.355323 -1.144264 -0.151457 0.032957 0.070133 0.170129 -0.009866 0.015000 -0.040155 0.036249 0.493755 -0.107710 -0.063951 0.171662 11.792997 7.866348 -1.158308 5.562482 5.316936 -2.834352 22.195705 -0.000398 281 O 13.712063 0.766628 14.059473 -0.552673 35.874025 0.52645351E+03 0.12580226E+05 8.639897 7.093234 0.457405 2.209311 0.995987 27.167950 71.030901 0.715184 0.358393 -1.140302 -0.015947 -0.008753 0.013627 0.022729 0.017970 -0.024257 0.009467 -0.063551 0.110182 -0.061676 0.017825 0.043851 10.042160 8.165406 -0.387764 -0.985615 5.855471 -1.804677 16.105603 -0.000770 282 O 15.473814 19.316170 4.716072 -0.173203 30.865896 0.33099721E+03 0.70432549E+04 7.994405 5.599726 0.250968 2.208072 0.999173 22.273007 54.953402 0.810245 0.355255 -1.142800 0.085051 -0.113753 0.099421 0.173372 -0.098271 -0.076539 0.072890 0.007450 0.047658 -0.106290 -0.058919 0.165209 10.908888 9.118675 -2.910943 -6.469399 6.866361 3.779597 16.741629 -0.000876 283 O 0.794345 10.026664 4.141494 -0.586818 34.580802 0.51659338E+03 0.12299622E+05 8.381059 6.985132 0.410744 2.168950 0.997906 28.015839 73.371566 0.726326 0.354186 -1.142443 0.030767 0.022285 -0.041673 0.056391 0.031073 0.017730 -0.020080 -0.029722 0.096519 -0.057925 0.016166 0.041759 9.434536 7.653463 0.834532 -1.201948 13.400658 -3.865587 7.249487 0.002355 284 O 11.923834 0.800197 15.330510 -0.634985 39.718256 0.59067192E+03 0.14555576E+05 9.239876 7.514327 0.360112 2.134460 0.997952 29.129303 77.839622 0.693359 0.358480 -1.137982 0.053636 -0.027986 -0.011914 0.061660 0.013454 0.005791 0.020849 -0.017019 -0.261737 -0.090413 0.027896 0.062516 10.518687 17.065698 -2.655315 2.439268 6.361852 -0.834989 8.128512 0.000186 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.476160 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= 548985 The rms potential error without charges in kcal/mol is= 6.38886 The rms potential error with partial charges in kcal/mol is= 1.35487 The RRMSE value at monopole order= 0.21207 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.35774 The RRMSE value at monopole order with cloud penetration is= 0.21252 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.51040 The RRMSE value at dipole order= 0.07989 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.50525 The RRMSE value at dipole order with cloud penetration= 0.07908 ****************************************************** 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.