256 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.057600 0.000000 0.000000 }, { 0.000000 22.113800 0.000000 }, { 0.000000 0.000000 22.113800 }] Co 1.952598 16.470358 5.409920 1.009289 Co 1.952598 5.643442 16.704101 1.009446 Co 6.105002 5.409920 5.643442 1.009278 Co 6.105002 16.704101 16.470358 1.009328 Co 2.076202 16.700342 16.466599 1.009323 Co 2.076202 5.413458 5.647201 1.009356 Co 5.981398 5.647201 16.700342 1.009361 Co 5.981398 16.466599 5.413458 1.009386 H 7.994751 18.033804 4.922532 0.407987 H 7.994751 16.934748 3.838956 0.407328 H 2.916851 16.443822 10.933063 0.127513 H 0.003223 18.376568 12.936573 0.118538 H 7.970578 18.204080 8.925130 0.117857 H 5.359916 17.518552 10.778266 0.160316 H 4.536429 18.794519 10.384640 0.157331 H 5.572636 18.188600 9.376251 0.151076 H 5.831285 20.952826 9.975535 0.158182 H 7.350948 21.016956 10.355893 0.148050 H 6.887636 20.174420 9.119731 0.149268 H 5.948926 18.964795 12.856963 0.155546 H 6.728096 20.307103 12.633614 0.151785 H 5.222936 20.194322 12.209029 0.157813 H 7.994751 4.079996 17.191268 0.407996 H 7.994751 5.179052 18.274844 0.407330 H 2.916851 5.669978 11.180737 0.127497 H 0.003223 3.737232 9.177227 0.118541 H 7.970578 3.909720 13.188670 0.117872 H 5.359916 4.595248 11.335534 0.160298 H 4.536429 3.319281 11.729160 0.157333 H 5.572636 3.925200 12.737549 0.151077 H 5.831285 1.160975 12.138265 0.158190 H 7.350948 1.096844 11.757907 0.148056 H 6.887636 1.939380 12.994069 0.149271 H 5.948926 3.149005 9.256837 0.155541 H 6.728096 1.806697 9.480186 0.151788 H 5.222936 1.919478 9.904771 0.157816 H 0.062849 4.922532 4.079996 0.407985 H 0.062849 3.838956 5.179052 0.407329 H 5.140749 10.933063 5.669978 0.127523 H -0.003223 12.936573 3.737232 0.118544 H 0.087022 8.925130 3.909720 0.117865 H 2.697684 10.778266 4.595248 0.160322 H 3.521171 10.384640 3.319281 0.157337 H 2.484964 9.376251 3.925200 0.151081 H 2.226315 9.975535 1.160975 0.158189 H 0.706652 10.355893 1.096844 0.148058 H 1.169964 9.119731 1.939380 0.149270 H 2.108674 12.856963 3.149005 0.155546 H 1.329504 12.633614 1.806697 0.151793 H 2.834664 12.209029 1.919478 0.157819 H 0.062849 17.191268 18.033804 0.407984 H 0.062849 18.274844 16.934748 0.407316 H 5.140749 11.180737 16.443822 0.127502 H -0.003223 9.177227 18.376568 0.118527 H 0.087022 13.188670 18.204080 0.117867 H 2.697684 11.335534 17.518552 0.160312 H 3.521171 11.729160 18.794519 0.157331 H 2.484964 12.737549 18.188600 0.151087 H 2.226315 12.138265 20.952826 0.158185 H 0.706652 11.757907 21.016956 0.148050 H 1.169964 12.994069 20.174420 0.149277 H 2.108674 9.256837 18.964795 0.155539 H 1.329504 9.480186 20.307103 0.151782 H 2.834664 9.904771 20.194322 0.157812 H 4.091649 15.136896 15.979432 0.407981 H 4.091649 16.235952 14.895856 0.407318 H 1.111949 16.726878 21.989963 0.127514 H 4.025577 14.794132 1.879673 0.118529 H 4.115822 14.966620 19.982030 0.117867 H 6.726484 15.652148 21.835166 0.160320 H 7.549971 14.376181 21.441540 0.157333 H 6.513764 14.982100 20.433151 0.151085 H 6.255115 12.217875 21.032435 0.158183 H 4.735452 12.153744 21.412793 0.148050 H 5.198764 12.996280 20.176631 0.149276 H 6.137474 14.205905 1.800063 0.155543 H 5.358304 12.863597 1.576714 0.151781 H 6.863464 12.976378 1.152129 0.157810 H 4.091649 6.976904 6.134368 0.407991 H 4.091649 5.877848 7.217944 0.407333 H 1.111949 5.386922 0.123837 0.127498 H 4.025577 7.319668 20.234127 0.118541 H 4.115822 7.147180 2.131770 0.117868 H 6.726484 6.461652 0.278634 0.160301 H 7.549971 7.737619 0.672260 0.157331 H 6.513764 7.131701 1.680649 0.151077 H 6.255115 9.895926 1.081365 0.158188 H 4.735452 9.960056 0.701007 0.148056 H 5.198764 9.117520 1.937169 0.149268 H 6.137474 7.907895 20.313737 0.155539 H 5.358304 9.250203 20.537086 0.151789 H 6.863464 9.137422 20.961671 0.157817 H 3.965951 6.134368 15.136896 0.407996 H 3.965951 7.217944 16.235952 0.407330 H 6.945651 0.123837 16.726878 0.127501 H 4.032023 20.234127 14.794132 0.118537 H 3.941778 2.131770 14.966620 0.117857 H 1.331116 0.278634 15.652148 0.160318 H 0.507629 0.672260 14.376181 0.157332 H 1.543836 1.680649 14.982100 0.151076 H 1.802485 1.081365 12.217875 0.158182 H 3.322148 0.701007 12.153744 0.148052 H 2.858836 1.937169 12.996280 0.149265 H 1.920126 20.313737 14.205905 0.155548 H 2.699296 20.537086 12.863597 0.151787 H 1.194136 20.961671 12.976378 0.157813 H 3.965951 15.979432 6.976904 0.407990 H 3.965951 14.895856 5.877848 0.407334 H 6.945651 21.989963 5.386922 0.127521 H 4.032023 1.879673 7.319668 0.118535 H 3.941778 19.982030 7.147180 0.117869 H 1.331116 21.835166 6.461652 0.160321 H 0.507629 21.441540 7.737619 0.157337 H 1.543836 20.433151 7.131701 0.151084 H 1.802485 21.032435 9.895926 0.158190 H 3.322148 21.412793 9.960056 0.148057 H 2.858836 20.176631 9.117520 0.149275 H 1.920126 1.800063 7.907895 0.155544 H 2.699296 1.576714 9.250203 0.151788 H 1.194136 1.152129 9.137422 0.157816 C 1.494685 17.251860 9.730293 -0.021891 C 2.124386 16.930768 10.932399 -0.130453 C 1.552861 17.348718 12.136938 -0.021758 C 0.370972 18.100588 12.127650 -0.161385 C 7.786623 18.446890 10.931736 0.069136 C 0.319726 17.997095 9.735822 -0.151090 C 2.105129 16.787028 8.436857 0.600397 C 2.218580 16.990475 13.437451 0.608828 C 6.481775 19.243650 10.896575 0.277671 C 5.384894 18.353348 10.303704 -0.526890 C 6.653966 20.458140 10.005389 -0.532778 C 6.056092 19.721087 12.276255 -0.536132 C 1.494685 4.861940 12.383507 -0.021889 C 2.124386 5.183032 11.181401 -0.130459 C 1.552861 4.765082 9.976862 -0.021762 C 0.370972 4.013212 9.986150 -0.161379 C 7.786623 3.666910 11.182064 0.069144 C 0.319726 4.116705 12.377978 -0.151078 C 2.105129 5.326772 13.676943 0.600454 C 2.218580 5.123325 8.676349 0.608829 C 6.481775 2.870150 11.217225 0.277669 C 5.384894 3.760452 11.810096 -0.526886 C 6.653966 1.655660 12.108411 -0.532776 C 6.056092 2.392713 9.837545 -0.536132 C 6.562915 9.730293 4.861940 -0.021882 C 5.933214 10.932399 5.183032 -0.130450 C 6.504739 12.136938 4.765082 -0.021753 C 7.686628 12.127650 4.013212 -0.161377 C 0.270977 10.931736 3.666910 0.069140 C 7.737874 9.735822 4.116705 -0.151086 C 5.952471 8.436857 5.326772 0.600399 C 5.839020 13.437451 5.123325 0.608845 C 1.575825 10.896575 2.870150 0.277672 C 2.672706 10.303704 3.760452 -0.526895 C 1.403634 10.005389 1.655660 -0.532778 C 2.001508 12.276255 2.392713 -0.536131 C 6.562915 12.383507 17.251860 -0.021876 C 5.933214 11.181401 16.930768 -0.130453 C 6.504739 9.976862 17.348718 -0.021779 C 7.686628 9.986150 18.100588 -0.161399 C 0.270977 11.182064 18.446890 0.069134 C 7.737874 12.377978 17.997095 -0.151072 C 5.952471 13.676943 16.787028 0.600425 C 5.839020 8.676349 16.990475 0.608835 C 1.575825 11.217225 19.243650 0.277671 C 2.672706 11.810096 18.353348 -0.526888 C 1.403634 12.108411 20.458140 -0.532777 C 2.001508 9.837545 19.721087 -0.536134 C 2.534115 15.918840 20.787193 -0.021879 C 1.904414 16.239932 21.989299 -0.130456 C 2.475939 15.821982 1.080038 -0.021762 C 3.657828 15.070112 1.070750 -0.161396 C 4.299777 14.723810 21.988636 0.069132 C 3.709074 15.173605 20.792722 -0.151086 C 1.923671 16.383672 19.493757 0.600430 C 1.810220 16.180225 2.380551 0.608835 C 5.604625 13.927050 21.953475 0.277673 C 6.701506 14.817352 21.360604 -0.526890 C 5.432434 12.712560 21.062289 -0.532779 C 6.030308 13.449613 1.219355 -0.536132 C 2.534115 6.194960 1.326607 -0.021882 C 1.904414 5.873868 0.124501 -0.130457 C 2.475939 6.291818 21.033762 -0.021767 C 3.657828 7.043688 21.043050 -0.161385 C 4.299777 7.389990 0.125164 0.069143 C 3.709074 6.940195 1.321078 -0.151074 C 1.923671 5.730128 2.620043 0.600428 C 1.810220 5.933575 19.733249 0.608853 C 5.604625 8.186750 0.160325 0.277669 C 6.701506 7.296448 0.753196 -0.526886 C 5.432434 9.401240 1.051511 -0.532777 C 6.030308 8.664187 20.894445 -0.536132 C 5.523485 1.326607 15.918840 -0.021899 C 6.153186 0.124501 16.239932 -0.130453 C 5.581661 21.033762 15.821982 -0.021755 C 4.399772 21.043050 15.070112 -0.161380 C 3.757823 0.125164 14.723810 0.069134 C 4.348526 1.321078 15.173605 -0.151091 C 6.133929 2.620043 16.383672 0.600435 C 6.247380 19.733249 16.180225 0.608824 C 2.452975 0.160325 13.927050 0.277672 C 1.356094 0.753196 14.817352 -0.526891 C 2.625166 1.051511 12.712560 -0.532779 C 2.027292 20.894445 13.449613 -0.536131 C 5.523485 20.787193 6.194960 -0.021875 C 6.153186 21.989299 5.873868 -0.130454 C 5.581661 1.080038 6.291818 -0.021756 C 4.399772 1.070750 7.043688 -0.161390 C 3.757823 21.988636 7.389990 0.069137 C 4.348526 20.792722 6.940195 -0.151082 C 6.133929 19.493757 5.730128 0.600446 C 6.247380 2.380551 5.933575 0.608837 C 2.452975 21.953475 8.186750 0.277673 C 1.356094 21.360604 7.296448 -0.526893 C 2.625166 21.062289 9.401240 -0.532776 C 2.027292 1.219355 8.664187 -0.536133 O 1.406051 16.910423 7.376058 -0.594294 O 3.258493 16.306495 8.452337 -0.528534 O 1.521275 17.114312 14.497586 -0.595891 O 3.395311 16.588888 13.416442 -0.531131 O 7.994831 17.071854 4.798252 -0.801694 O 1.406051 5.203377 14.737742 -0.594420 O 3.258493 5.807305 13.661463 -0.528522 O 1.521275 4.999488 7.616214 -0.595881 O 3.395311 5.524912 8.697358 -0.531117 O 7.994831 5.041946 17.315548 -0.801714 O 6.651549 7.376058 5.203377 -0.594291 O 4.799107 8.452337 5.807305 -0.528534 O 6.536325 14.497586 4.999488 -0.595893 O 4.662289 13.416442 5.524912 -0.531119 O 0.062769 4.798252 5.041946 -0.801687 O 6.651549 14.737742 16.910423 -0.594423 O 4.799107 13.661463 16.306495 -0.528553 O 6.536325 7.616214 17.114312 -0.595885 O 4.662289 8.697358 16.588888 -0.531112 O 0.062769 17.315548 17.071854 -0.801696 O 2.622749 16.260277 18.432958 -0.594424 O 0.770307 16.864205 19.509237 -0.528552 O 2.507525 16.056388 3.440686 -0.595929 O 0.633489 16.581812 2.359542 -0.531136 O 4.091569 16.098846 15.855152 -0.801696 O 2.622749 5.853523 3.680842 -0.594419 O 0.770307 5.249595 2.604563 -0.528538 O 2.507525 6.057412 18.673114 -0.595885 O 0.633489 5.531988 19.754258 -0.531098 O 4.091569 6.014954 6.258648 -0.801736 O 5.434851 3.680842 16.260277 -0.594419 O 7.287293 2.604563 16.864205 -0.528536 O 5.550075 18.673114 16.056388 -0.595887 O 7.424111 19.754258 16.581812 -0.531130 O 3.966031 6.258648 16.098846 -0.801715 O 5.434851 18.432958 5.853523 -0.594428 O 7.287293 19.509237 5.249595 -0.528536 O 5.550075 3.440686 6.057412 -0.595924 O 7.424111 2.359542 5.531988 -0.531135 O 3.966031 15.855152 6.014954 -0.801742 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 Co 1.952598 16.470358 5.409920 1.009289 102.502862 0.20220185E+04 0.64614412E+05 16.750517 13.781983 0.808040 2.137310 0.998658 43.941716 114.394163 0.544117 0.352265 -1.198900 0.000357 -0.000277 0.000366 0.000581 -0.046006 -0.082946 0.041245 0.134561 -0.205088 -0.109136 -0.044409 0.153545 20.451718 19.367857 -1.737837 1.661749 12.340546 6.773183 29.646751 2.812074 2 Co 1.952598 5.643442 16.704101 1.009446 102.482968 0.20215245E+04 0.64594336E+05 16.748070 13.780013 0.808645 2.137519 0.998659 43.938141 114.379078 0.544176 0.352250 -1.198919 0.000196 0.000258 -0.000616 0.000696 0.045869 0.082922 0.041466 0.134331 -0.204521 -0.109136 -0.044242 0.153378 20.448693 19.365142 1.737661 -1.661450 12.338666 6.771927 29.642271 2.812087 3 Co 6.105002 5.409920 5.643442 1.009278 102.502381 0.20220056E+04 0.64613918E+05 16.750505 13.781974 0.808029 2.137310 0.998657 43.941464 114.393561 0.544115 0.352267 -1.198898 -0.000355 0.000365 0.000280 0.000582 0.082919 -0.045952 -0.041322 0.169828 -0.099295 -0.109178 -0.044339 0.153517 20.451696 19.367922 -1.661757 -1.737858 29.646654 -6.773136 12.340512 2.812081 4 Co 6.105002 16.704101 16.470358 1.009328 102.487957 0.20216638E+04 0.64600055E+05 16.748800 13.780670 0.808437 2.137449 0.998659 43.938818 114.382868 0.544151 0.352260 -1.198908 -0.000196 -0.000618 -0.000257 0.000697 -0.082981 0.045926 -0.041320 0.169369 -0.099178 -0.109058 -0.044331 0.153389 20.449509 19.365874 1.661557 1.737676 29.643413 -6.772243 12.339239 2.812086 5 Co 2.076202 16.700342 16.466599 1.009323 102.490203 0.20217092E+04 0.64601932E+05 16.749112 13.780880 0.808396 2.137434 0.998659 43.939044 114.384187 0.544143 0.352263 -1.198904 -0.000197 0.000259 0.000616 0.000697 -0.045823 0.082993 -0.041305 0.134444 -0.204494 -0.109083 -0.044316 0.153399 20.449944 19.366174 -1.737740 -1.661523 12.339506 -6.772465 29.644153 2.812097 6 Co 2.076202 5.413458 5.647201 1.009356 102.491256 0.20217306E+04 0.64602714E+05 16.749100 13.780845 0.808489 2.137456 0.998659 43.939622 114.385351 0.544150 0.352257 -1.198910 -0.000177 -0.000269 -0.000616 0.000696 0.045915 -0.083067 -0.041128 0.134488 -0.204245 -0.108944 -0.044504 0.153448 20.449989 19.366160 1.737698 1.661549 12.339433 -6.772476 29.644373 2.812065 7 Co 5.981398 5.647201 16.700342 1.009361 102.491991 0.20217406E+04 0.64603114E+05 16.749165 13.780859 0.808478 2.137452 0.998660 43.939741 114.385761 0.544151 0.352256 -1.198911 0.000196 -0.000617 0.000259 0.000698 0.082987 0.045888 0.041301 0.169445 -0.099520 -0.109046 -0.044388 0.153434 20.450062 19.366417 -1.661570 1.737783 29.644263 6.772484 12.339508 2.812139 8 Co 5.981398 16.466599 5.413458 1.009386 102.485889 0.20216056E+04 0.64597681E+05 16.748524 13.780421 0.808496 2.137471 0.998659 43.938467 114.381214 0.544159 0.352257 -1.198911 0.000178 0.000614 -0.000269 0.000694 -0.083037 -0.045860 0.041205 0.169403 -0.099431 -0.109016 -0.044390 0.153407 20.449212 19.365487 1.661418 -1.737665 29.643112 6.772180 12.339036 2.812130 9 H 7.994751 18.033804 4.922532 0.407987 0.720659 0.47207985E+01 0.42196593E+02 1.523978 1.410098 -1.792787 2.144099 0.996678 3.074834 9.302001 0.433840 1.579481 -0.647458 0.009770 0.009633 0.000940 0.013752 0.009907 0.000750 -0.006325 0.001594 0.035856 -0.016860 0.002660 0.014200 1.631745 1.341316 -0.237956 -0.087911 2.119728 0.470141 1.434191 -0.000047 10 H 7.994751 16.934748 3.838956 0.407328 0.722630 0.47350950E+01 0.42347463E+02 1.526071 1.411857 -1.831514 2.126320 0.995988 3.070781 9.285877 0.433834 1.578644 -0.647680 -0.009831 -0.000838 -0.009549 0.013731 0.001692 0.009354 -0.006907 -0.016379 -0.022072 -0.016823 0.002625 0.014198 1.634809 1.345995 -0.086764 -0.242197 1.438100 0.469630 2.120332 -0.000010 11 H 2.916851 16.443822 10.933063 0.127513 1.272534 0.97970840E+01 0.10049125E+03 1.887082 1.790759 -1.350988 2.245050 0.994250 3.592428 10.053763 0.486481 1.227464 -0.721255 0.033429 -0.022505 -0.000440 0.040301 -0.011809 -0.000007 -0.001201 0.000702 -0.026820 -0.009343 -0.006969 0.016311 1.912067 2.231625 -0.343211 -0.012404 1.717203 0.007326 1.787374 0.000076 12 H 0.003223 18.376568 12.936573 0.118538 1.025280 0.77330562E+01 0.76235151E+02 1.750631 1.681082 -1.288972 2.270897 0.994591 3.766464 11.012655 0.453361 1.370434 -0.688125 -0.012815 0.011003 0.031615 0.035844 -0.005881 -0.003083 0.005827 0.006155 0.025590 -0.011548 -0.000711 0.012260 1.777011 1.764655 -0.204973 -0.199493 1.514609 0.109144 2.051770 0.000077 13 H 7.970578 18.204080 8.925130 0.117857 0.991749 0.74326309E+01 0.72456661E+02 1.707907 1.645638 -1.131611 2.345559 0.996485 3.664112 10.608240 0.459847 1.366336 -0.689539 -0.014956 0.007590 -0.031058 0.035297 -0.006359 0.004639 -0.004277 0.007507 0.020912 -0.010999 -0.000829 0.011828 1.730546 1.720367 -0.165666 0.212217 1.472924 -0.032489 1.998349 0.000082 14 H 5.359916 17.518552 10.778266 0.160316 1.136386 0.90633942E+01 0.91444554E+02 1.798163 1.761121 -0.907605 2.464256 0.998828 3.347420 9.381507 0.473065 1.283272 -0.711172 0.001805 -0.011280 0.009957 0.015154 -0.000658 0.003106 -0.002651 -0.011198 -0.002404 -0.006839 -0.000303 0.007142 1.792495 1.647662 0.151321 -0.029762 2.074956 -0.345603 1.654866 0.000010 15 H 4.536429 18.794519 10.384640 0.157331 0.854294 0.61775765E+01 0.57657915E+02 1.574545 1.518963 -0.995031 2.423557 0.997384 3.440745 9.834543 0.468552 1.400578 -0.683416 -0.008123 0.007641 0.005613 0.012485 -0.001341 -0.001474 0.002590 0.000919 -0.005416 -0.003563 -0.000172 0.003735 1.617502 2.135655 -0.274048 -0.006951 1.435866 0.021193 1.280984 0.000006 16 H 5.572636 18.188600 9.376251 0.151076 0.990510 0.76076923E+01 0.74369914E+02 1.698534 1.656303 -1.057812 2.384320 0.997392 3.533071 10.141980 0.463344 1.352254 -0.693430 0.006068 0.001860 -0.010784 0.012513 0.001252 -0.003704 -0.000190 -0.000802 0.008195 -0.004169 -0.000753 0.004922 1.710778 1.565498 0.026824 -0.100146 1.413833 0.184595 2.153003 -0.000051 17 H 5.831285 20.952826 9.975535 0.158182 0.835584 0.60391627E+01 0.55990466E+02 1.545432 1.497755 -0.943802 2.448566 0.997819 3.394632 9.638185 0.474278 1.392952 -0.685048 -0.011844 0.001222 0.003136 0.012313 0.000018 -0.001427 -0.001792 -0.000677 -0.007295 -0.003523 0.001062 0.002461 1.583017 1.965225 -0.360863 0.067453 1.513602 -0.040613 1.270225 0.000003 18 H 7.350948 21.016956 10.355893 0.148050 0.879106 0.64875344E+01 0.61074883E+02 1.579235 1.536175 -0.974279 2.421045 0.998060 3.473504 9.853753 0.476969 1.364058 -0.690442 0.006484 0.001666 0.007731 0.010227 0.003157 0.002494 -0.001472 0.002871 0.005215 -0.005317 0.001440 0.003877 1.610330 1.835930 0.360676 0.157468 1.615061 0.150504 1.379998 -0.000000 19 H 6.887636 20.174420 9.119731 0.149268 0.875610 0.66055082E+01 0.62842251E+02 1.607653 1.577103 -1.119443 2.354981 0.996645 3.613413 10.508598 0.455948 1.412034 -0.680406 0.002062 -0.011113 -0.009887 0.015017 -0.000442 -0.003786 0.004961 -0.007162 0.004215 -0.006626 -0.001216 0.007842 1.616605 1.482948 -0.054239 -0.177465 1.425575 0.151641 1.941293 -0.000004 20 H 5.948926 18.964795 12.856963 0.155546 0.935160 0.71042444E+01 0.68365843E+02 1.645968 1.609832 -0.990825 2.422687 0.997588 3.460726 9.901954 0.465276 1.367964 -0.690459 -0.001351 -0.015182 0.002023 0.015376 -0.000242 0.001285 -0.000275 -0.008665 -0.000190 -0.004663 0.000270 0.004394 1.663608 1.495603 0.060088 -0.124429 1.764835 -0.371691 1.730387 -0.000062 21 H 6.728096 20.307103 12.633614 0.151785 0.877463 0.65445851E+01 0.61836475E+02 1.587229 1.551600 -0.978393 2.424106 0.997693 3.478138 9.931737 0.469932 1.379459 -0.687510 0.010747 0.006559 -0.000410 0.012597 0.004266 0.001925 0.000724 0.000399 0.001255 -0.004620 -0.000257 0.004877 1.606423 1.787666 0.302529 0.178916 1.603542 0.174595 1.428060 0.000004 22 H 5.222936 20.194322 12.209029 0.157813 0.852605 0.61401810E+01 0.57126342E+02 1.562945 1.506996 -0.959825 2.439307 0.997964 3.400179 9.650241 0.474654 1.386992 -0.686230 -0.009764 0.003200 -0.006105 0.011952 -0.002712 0.000727 -0.000529 0.003782 -0.001126 -0.003126 -0.000563 0.003689 1.606267 2.016939 -0.377395 -0.045420 1.460523 0.029306 1.341337 0.000006 23 H 7.994751 4.079996 17.191268 0.407996 0.720649 0.47207343E+01 0.42196011E+02 1.523980 1.410101 -1.792819 2.144087 0.996676 3.074863 9.302185 0.433833 1.579509 -0.647453 0.009768 -0.009632 -0.000940 0.013750 -0.009910 -0.000753 -0.006326 0.001595 0.035863 -0.016865 0.002663 0.014202 1.631747 1.341325 0.237963 0.087917 2.119718 0.470143 1.434198 -0.000046 24 H 7.994751 5.179052 18.274844 0.407330 0.722638 0.47351936E+01 0.42348583E+02 1.526080 1.411870 -1.831566 2.126295 0.995986 3.070837 9.286086 0.433832 1.578640 -0.647680 -0.009836 0.000837 0.009551 0.013736 -0.001691 -0.009355 -0.006907 -0.016385 -0.022066 -0.016823 0.002623 0.014200 1.634816 1.346016 0.086767 0.242197 1.438112 0.469626 2.120321 -0.000007 25 H 2.916851 5.669978 11.180737 0.127497 1.272622 0.97980349E+01 0.10050447E+03 1.887262 1.790920 -1.350998 2.245046 0.994249 3.592576 10.054684 0.486424 1.227566 -0.721233 0.033429 0.022506 0.000440 0.040302 0.011809 0.000007 -0.001200 0.000705 -0.026817 -0.009341 -0.006969 0.016311 1.912252 2.231854 0.343260 0.012407 1.717354 0.007328 1.787549 0.000081 26 H 0.003223 3.737232 9.177227 0.118541 1.025272 0.77329894E+01 0.76234418E+02 1.750631 1.681082 -1.288969 2.270900 0.994591 3.766460 11.012681 0.453357 1.370446 -0.688123 -0.012816 -0.011004 -0.031614 0.035844 0.005881 0.003083 0.005827 0.006155 0.025592 -0.011549 -0.000711 0.012260 1.777011 1.764657 0.204974 0.199493 1.514610 0.109143 2.051767 0.000078 27 H 7.970578 3.909720 13.188670 0.117872 0.991717 0.74323160E+01 0.72452770E+02 1.707864 1.645599 -1.131554 2.345590 0.996486 3.664026 10.607905 0.459854 1.366329 -0.689540 -0.014955 -0.007590 0.031058 0.035297 0.006359 -0.004638 -0.004276 0.007506 0.020915 -0.010999 -0.000828 0.011827 1.730503 1.720325 0.165659 -0.212212 1.472890 -0.032490 1.998296 0.000085 28 H 5.359916 4.595248 11.335534 0.160298 1.136439 0.90639864E+01 0.91452454E+02 1.798260 1.761212 -0.907633 2.464240 0.998827 3.347522 9.382036 0.473036 1.283321 -0.711161 0.001806 0.011279 -0.009958 0.015154 0.000657 -0.003106 -0.002651 -0.011196 -0.002400 -0.006838 -0.000303 0.007141 1.792593 1.647752 -0.151338 0.029766 2.075075 -0.345632 1.654951 0.000017 29 H 4.536429 3.319281 11.729160 0.157333 0.854289 0.61775317E+01 0.57657414E+02 1.574542 1.518959 -0.995037 2.423556 0.997384 3.440736 9.834522 0.468551 1.400582 -0.683415 -0.008124 -0.007643 -0.005613 0.012487 0.001341 0.001474 0.002590 0.000919 -0.005416 -0.003562 -0.000173 0.003735 1.617499 2.135650 0.274050 0.006950 1.435865 0.021192 1.280981 0.000007 30 H 5.572636 3.925200 12.737549 0.151077 0.990512 0.76077093E+01 0.74370128E+02 1.698537 1.656305 -1.057809 2.384320 0.997392 3.533082 10.142018 0.463344 1.352253 -0.693430 0.006068 -0.001861 0.010785 0.012514 -0.001251 0.003704 -0.000190 -0.000802 0.008198 -0.004169 -0.000753 0.004922 1.710781 1.565499 -0.026824 0.100147 1.413832 0.184591 2.153013 -0.000047 31 H 5.831285 1.160975 12.138265 0.158190 0.835562 0.60389565E+01 0.55988101E+02 1.545408 1.497733 -0.943796 2.448576 0.997819 3.394573 9.637993 0.474279 1.392958 -0.685047 -0.011845 -0.001224 -0.003135 0.012313 -0.000018 0.001427 -0.001792 -0.000677 -0.007295 -0.003523 0.001062 0.002461 1.582993 1.965192 0.360854 -0.067450 1.513578 -0.040612 1.270208 0.000003 32 H 7.350948 1.096844 11.757907 0.148056 0.879089 0.64873803E+01 0.61073087E+02 1.579218 1.536159 -0.974270 2.421054 0.998060 3.473462 9.853616 0.476970 1.364063 -0.690441 0.006484 -0.001668 -0.007731 0.010227 -0.003158 -0.002494 -0.001473 0.002870 0.005214 -0.005317 0.001441 0.003876 1.610312 1.835909 -0.360670 -0.157465 1.615044 0.150502 1.379985 0.000000 33 H 6.887636 1.939380 12.994069 0.149271 0.875610 0.66055093E+01 0.62842251E+02 1.607652 1.577101 -1.119441 2.354982 0.996645 3.613408 10.508576 0.455949 1.412031 -0.680406 0.002061 0.011110 0.009888 0.015015 0.000442 0.003786 0.004960 -0.007163 0.004215 -0.006626 -0.001216 0.007842 1.616604 1.482947 0.054238 0.177465 1.425573 0.151640 1.941294 -0.000002 34 H 5.948926 3.149005 9.256837 0.155541 0.935177 0.71044145E+01 0.68367911E+02 1.645989 1.609852 -0.990846 2.422673 0.997588 3.460776 9.902139 0.465272 1.367964 -0.690459 -0.001351 0.015181 -0.002022 0.015374 0.000242 -0.001286 -0.000275 -0.008665 -0.000193 -0.004663 0.000269 0.004394 1.663629 1.495622 -0.060089 0.124433 1.764857 -0.371697 1.730409 -0.000061 35 H 6.728096 1.806697 9.480186 0.151788 0.877455 0.65445084E+01 0.61835584E+02 1.587221 1.551593 -0.978388 2.424110 0.997693 3.478120 9.931680 0.469932 1.379462 -0.687509 0.010746 -0.006560 0.000410 0.012597 -0.004265 -0.001925 0.000724 0.000399 0.001255 -0.004619 -0.000257 0.004877 1.606415 1.787657 -0.302527 -0.178914 1.603536 0.174594 1.428052 0.000004 36 H 5.222936 1.919478 9.904771 0.157816 0.852594 0.61400829E+01 0.57125218E+02 1.562934 1.506986 -0.959822 2.439312 0.997964 3.400154 9.650162 0.474654 1.386997 -0.686229 -0.009764 -0.003202 0.006105 0.011953 0.002713 -0.000727 -0.000528 0.003782 -0.001126 -0.003126 -0.000563 0.003689 1.606255 2.016923 0.377392 0.045419 1.460515 0.029305 1.341328 0.000006 37 H 0.062849 4.922532 4.079996 0.407985 0.720662 0.47208274E+01 0.42197050E+02 1.524004 1.410118 -1.792789 2.144097 0.996678 3.074870 9.302228 0.433828 1.579516 -0.647452 -0.009770 0.000939 -0.009633 0.013752 -0.000750 0.009908 0.006325 -0.017131 -0.020318 -0.016860 0.002661 0.014200 1.631775 1.341337 0.087914 -0.237965 1.434214 -0.470155 2.119773 -0.000047 38 H 0.062849 3.838956 5.179052 0.407329 0.722617 0.47349963E+01 0.42346516E+02 1.526077 1.411862 -1.831497 2.126331 0.995988 3.070782 9.285985 0.433822 1.578688 -0.647673 0.009831 -0.009548 0.000838 0.013730 -0.009354 0.001692 0.006907 0.002846 0.035605 -0.016822 0.002624 0.014198 1.634817 1.346000 0.242199 -0.086765 2.120344 -0.469635 1.438107 -0.000009 39 H 5.140749 10.933063 5.669978 0.127523 1.272518 0.97969152E+01 0.10048892E+03 1.887049 1.790730 -1.350986 2.245049 0.994250 3.592404 10.053612 0.486492 1.227445 -0.721259 -0.033428 -0.000441 0.022505 0.040300 0.000007 -0.011809 0.001201 0.013761 0.012361 -0.009343 -0.006968 0.016311 1.912033 2.231583 0.012403 -0.343201 1.787343 -0.007325 1.717175 0.000077 40 H -0.003223 12.936573 3.737232 0.118544 1.025280 0.77330677E+01 0.76235398E+02 1.750640 1.681091 -1.288986 2.270893 0.994591 3.766481 11.012765 0.453356 1.370445 -0.688123 0.012815 0.031615 -0.011006 0.035845 0.003082 -0.005882 -0.005828 -0.009719 -0.022028 -0.011549 -0.000711 0.012260 1.777021 1.764664 0.199494 -0.204974 2.051782 -0.109143 1.514617 0.000077 41 H 0.087022 8.925130 3.909720 0.117865 0.991751 0.74326548E+01 0.72456991E+02 1.707910 1.645642 -1.131619 2.345556 0.996485 3.664124 10.608300 0.459845 1.366337 -0.689538 0.014956 -0.031058 -0.007591 0.035297 -0.004639 -0.006359 0.004278 -0.006702 -0.021715 -0.010999 -0.000829 0.011828 1.730551 1.720370 -0.212218 -0.165667 1.998354 0.032489 1.472927 0.000084 42 H 2.697684 10.778266 4.595248 0.160322 1.136399 0.90635328E+01 0.91446326E+02 1.798176 1.761133 -0.907615 2.464249 0.998827 3.347445 9.381604 0.473063 1.283270 -0.711172 -0.001806 0.009957 0.011278 0.015153 -0.003106 -0.000658 0.002651 -0.004397 0.017999 -0.006839 -0.000303 0.007142 1.792508 1.647675 0.029763 0.151323 1.654879 0.345607 2.074970 0.000012 43 H 3.521171 10.384640 3.319281 0.157337 0.854285 0.61774981E+01 0.57657037E+02 1.574538 1.518956 -0.995037 2.423557 0.997384 3.440728 9.834502 0.468551 1.400584 -0.683415 0.008124 0.005613 -0.007642 0.012486 0.001475 -0.001341 -0.002590 0.003168 0.001330 -0.003563 -0.000173 0.003735 1.617494 2.135642 0.006951 -0.274046 1.280980 -0.021192 1.435860 0.000007 44 H 2.484964 9.376251 3.925200 0.151081 0.990513 0.76077298E+01 0.74370424E+02 1.698541 1.656310 -1.057821 2.384316 0.997392 3.533089 10.142065 0.463342 1.352257 -0.693429 -0.006068 -0.010784 -0.001861 0.012513 0.003704 0.001252 0.000191 -0.004498 -0.002895 -0.004168 -0.000753 0.004921 1.710785 1.565504 0.100145 0.026824 2.153012 -0.184594 1.413838 -0.000049 45 H 2.226315 9.975535 1.160975 0.158189 0.835571 0.60390354E+01 0.55988998E+02 1.545416 1.497740 -0.943795 2.448573 0.997819 3.394594 9.638057 0.474279 1.392954 -0.685048 0.011844 0.003137 -0.001224 0.012314 0.001427 0.000018 0.001792 0.003309 0.004664 -0.003523 0.001062 0.002461 1.583001 1.965202 -0.067451 -0.360857 1.270213 0.040613 1.513586 0.000004 46 H 0.706652 10.355893 1.096844 0.148058 0.879087 0.64873602E+01 0.61072856E+02 1.579216 1.536157 -0.974272 2.421054 0.998060 3.473457 9.853601 0.476970 1.364063 -0.690441 -0.006485 0.007732 -0.001668 0.010228 -0.002494 0.003158 0.001472 -0.001172 -0.006912 -0.005317 0.001440 0.003877 1.610310 1.835905 -0.157465 0.360669 1.379983 -0.150501 1.615041 0.000001 47 H 1.169964 9.119731 1.939380 0.149270 0.875614 0.66055408E+01 0.62842622E+02 1.607655 1.577105 -1.119441 2.354981 0.996645 3.613418 10.508609 0.455949 1.412030 -0.680407 -0.002062 -0.009887 0.011112 0.015016 0.003786 -0.000442 -0.004961 -0.005688 0.008636 -0.006627 -0.001216 0.007842 1.616607 1.482950 0.177466 -0.054239 1.941296 -0.151640 1.425576 -0.000002 48 H 2.108674 12.856963 3.149005 0.155546 0.935172 0.71043710E+01 0.68367414E+02 1.645985 1.609849 -0.990851 2.422673 0.997588 3.460767 9.902120 0.465272 1.367967 -0.690458 0.001351 0.002023 0.015180 0.015373 -0.001285 -0.000242 0.000274 -0.004237 0.013091 -0.004663 0.000270 0.004393 1.663626 1.495619 0.124432 0.060089 1.730407 0.371697 1.764854 -0.000062 49 H 1.329504 12.633614 1.806697 0.151793 0.877441 0.65443702E+01 0.61833965E+02 1.587205 1.551579 -0.978376 2.424120 0.997693 3.478082 9.931553 0.469933 1.379466 -0.687509 -0.010746 -0.000409 -0.006560 0.012597 -0.001925 0.004265 -0.000724 -0.000428 -0.001227 -0.004619 -0.000257 0.004877 1.606399 1.787638 -0.178911 0.302523 1.428039 -0.174591 1.603520 0.000004 50 H 2.834664 12.209029 1.919478 0.157819 0.852591 0.61400525E+01 0.57124870E+02 1.562930 1.506983 -0.959822 2.439313 0.997964 3.400145 9.650134 0.474654 1.386997 -0.686229 0.009764 -0.006104 -0.003202 0.011952 -0.000727 -0.002713 0.000528 0.002454 -0.005111 -0.003126 -0.000563 0.003689 1.606252 2.016917 0.045419 -0.377391 1.341326 -0.029305 1.460512 0.000007 51 H 0.062849 17.191268 18.033804 0.407984 0.720614 0.47204428E+01 0.42192737E+02 1.523938 1.410064 -1.792770 2.144119 0.996677 3.074763 9.301796 0.433836 1.579523 -0.647452 -0.009769 -0.000941 0.009633 0.013752 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0.42197189E+02 1.524011 1.410127 -1.792867 2.144065 0.996676 3.074883 9.302334 0.433822 1.579535 -0.647449 -0.009769 0.009632 -0.000941 0.013751 -0.009907 0.000752 0.006326 0.001594 0.035862 -0.016862 0.002660 0.014202 1.631782 1.341352 0.237968 -0.087921 2.119772 -0.470159 1.434221 -0.000047 80 H 4.091649 5.877848 7.217944 0.407333 0.722642 0.47352059E+01 0.42348739E+02 1.526091 1.411876 -1.831631 2.126276 0.995985 3.070820 9.286052 0.433830 1.578648 -0.647679 0.009835 -0.000839 0.009549 0.013734 -0.001693 0.009356 0.006906 -0.016382 -0.022069 -0.016824 0.002626 0.014198 1.634833 1.346020 0.086774 -0.242208 1.438118 -0.469643 2.120360 -0.000009 81 H 1.111949 5.386922 0.123837 0.127498 1.272612 0.97979281E+01 0.10050306E+03 1.887249 1.790908 -1.350992 2.245050 0.994249 3.592556 10.054600 0.486427 1.227563 -0.721233 -0.033429 -0.022507 0.000441 0.040302 0.011809 -0.000006 0.001201 0.000705 -0.026818 -0.009342 -0.006969 0.016311 1.912239 2.231838 0.343257 -0.012408 1.717343 -0.007328 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3.965951 6.134368 15.136896 0.407996 0.720645 0.47207094E+01 0.42195807E+02 1.523987 1.410106 -1.792840 2.144082 0.996676 3.074872 9.302267 0.433827 1.579529 -0.647450 0.009769 -0.000940 -0.009633 0.013752 -0.000752 -0.009909 -0.006326 -0.017136 -0.020321 -0.016864 0.002661 0.014203 1.631755 1.341331 0.087918 0.237966 1.434203 0.470146 2.119732 -0.000045 94 H 3.965951 7.217944 16.235952 0.407330 0.722645 0.47352458E+01 0.42349094E+02 1.526078 1.411869 -1.831545 2.126300 0.995987 3.070838 9.286042 0.433837 1.578620 -0.647684 -0.009835 0.009550 0.000838 0.013734 -0.009355 -0.001693 -0.006907 0.002842 0.035609 -0.016824 0.002625 0.014199 1.634813 1.346014 0.242196 0.086766 2.120315 0.469625 1.438111 -0.000008 95 H 6.945651 0.123837 16.726878 0.127501 1.272552 0.97972844E+01 0.10049418E+03 1.887135 1.790806 -1.350982 2.245055 0.994250 3.592455 10.053997 0.486461 1.227503 -0.721247 0.033429 0.000440 0.022506 0.040302 0.000007 0.011809 -0.001201 0.013761 0.012356 -0.009343 -0.006968 0.016311 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0.158190 0.835569 0.60390232E+01 0.55988859E+02 1.545414 1.497739 -0.943796 2.448574 0.997819 3.394590 9.638045 0.474279 1.392954 -0.685048 -0.011844 0.003135 0.001223 0.012313 -0.001427 0.000018 -0.001792 0.003309 0.004663 -0.003523 0.001062 0.002461 1.582999 1.965200 0.067452 -0.360856 1.270213 -0.040612 1.513584 0.000002 116 H 3.322148 21.412793 9.960056 0.148057 0.879094 0.64874214E+01 0.61073556E+02 1.579221 1.536162 -0.974269 2.421053 0.998060 3.473471 9.853640 0.476971 1.364059 -0.690442 0.006484 0.007730 0.001668 0.010227 0.002494 0.003158 -0.001473 -0.001172 -0.006912 -0.005317 0.001441 0.003876 1.610315 1.835912 0.157465 0.360671 1.379987 0.150502 1.615045 -0.000000 117 H 2.858836 20.176631 9.117520 0.149275 0.875601 0.66054189E+01 0.62841201E+02 1.607643 1.577093 -1.119442 2.354985 0.996645 3.613385 10.508507 0.455949 1.412036 -0.680406 0.002062 -0.009888 -0.011111 0.015016 -0.003786 -0.000442 0.004961 -0.005689 0.008635 -0.006626 -0.001216 0.007842 1.616596 1.482939 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0.319726 17.997095 9.735822 -0.151090 35.007248 0.47067188E+03 0.11342203E+05 9.455690 7.370671 -0.076410 1.947084 0.998958 30.364537 89.790264 0.587219 0.432840 -1.048858 0.010052 -0.010519 0.011112 0.018308 0.022218 0.017408 -0.017620 -0.016631 -0.017036 -0.038898 0.011346 0.027552 10.885962 12.777317 -4.613910 -2.438047 7.937011 2.098829 11.943557 0.001666 127 C 2.105129 16.787028 8.436857 0.600397 24.806314 0.26052243E+03 0.54358757E+04 7.846839 5.718386 -0.063330 2.031858 0.999472 22.347134 62.264549 0.623661 0.470688 -1.023180 0.006301 -0.019334 -0.059480 0.062860 0.047681 0.013165 -0.037549 -0.093391 -0.188886 -0.082765 -0.020850 0.103615 9.645318 8.955793 -1.945388 -1.383351 5.825846 3.126792 14.154316 -0.001219 128 C 2.218580 16.990475 13.437451 0.608828 24.447509 0.25693595E+03 0.53438016E+04 7.776162 5.686087 -0.104760 2.020752 0.999458 22.219497 61.858643 0.624090 0.471882 -1.022282 0.008149 -0.010979 0.060016 0.061553 0.038468 -0.015662 0.029663 -0.114639 -0.192912 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0.10903169E+05 9.529210 7.260941 -0.223062 1.892848 0.999265 30.539611 90.424300 0.589589 0.434021 -1.046649 -0.021070 -0.008345 0.000992 0.022684 -0.009598 0.001209 -0.002073 -0.027304 -0.141711 -0.047305 0.006935 0.040369 11.151019 9.333010 2.067665 -0.135579 6.254748 0.449760 17.865298 0.001361 135 C 1.552861 4.765082 9.976862 -0.021762 39.114663 0.44045303E+03 0.10305786E+05 9.951403 6.940725 0.081362 2.030803 0.999273 27.203014 75.999644 0.638239 0.410149 -1.076853 -0.026687 -0.013559 0.038526 0.048788 0.001766 0.013634 0.002536 0.011910 -0.006604 -0.012124 -0.005086 0.017211 12.644488 11.335480 3.725253 -2.468774 7.491467 -1.780357 19.106515 0.003296 136 C 0.370972 4.013212 9.986150 -0.161379 35.472391 0.47480107E+03 0.11466225E+05 9.513293 7.383148 -0.054034 1.949835 0.999123 30.609056 90.597463 0.589108 0.430529 -1.050308 0.017337 0.014999 0.007913 0.024252 -0.019110 0.018862 0.013036 -0.008173 -0.011143 -0.034625 0.012979 0.021646 10.951188 12.751184 4.453002 -2.706019 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-0.021882 38.793972 0.43647996E+03 0.10190999E+05 9.886430 6.902531 0.069698 2.026442 0.999318 27.185933 75.901950 0.640870 0.409340 -1.077249 0.022111 0.039945 -0.011360 0.047049 -0.012575 -0.003362 0.001835 0.004626 -0.021178 -0.009540 -0.007365 0.016905 12.570816 11.365415 2.009211 -3.831358 18.574669 -2.788595 7.772364 0.003025 146 C 5.933214 10.932399 5.183032 -0.130450 35.254456 0.45551330E+03 0.10902950E+05 9.528990 7.260813 -0.223033 1.892853 0.999265 30.539357 90.421822 0.589607 0.434011 -1.046660 0.021069 -0.000995 -0.008347 0.022684 0.001211 0.009602 0.002073 0.057203 0.111841 -0.047310 0.006929 0.040380 11.150738 9.332698 -0.135591 -2.067551 17.864912 -0.449751 6.254603 0.001352 147 C 6.504739 12.136938 4.765082 -0.021753 39.114156 0.44044874E+03 0.10305636E+05 9.951222 6.940630 0.081346 2.030796 0.999273 27.202897 75.998519 0.638253 0.410142 -1.076860 0.026685 -0.038527 -0.013564 0.048789 0.013634 -0.001765 -0.002538 0.009253 -0.014557 -0.012125 -0.005084 0.017209 12.644225 11.335240 -2.468765 -3.725158 19.106097 1.780339 7.491339 0.003290 148 C 7.686628 12.127650 4.013212 -0.161377 35.472453 0.47480247E+03 0.11466261E+05 9.513273 7.383140 -0.054053 1.949827 0.999123 30.609138 90.597554 0.589110 0.430527 -1.050310 -0.017342 -0.007913 0.014994 0.024252 0.018860 0.019109 -0.013038 0.001482 0.017830 -0.034624 0.012981 0.021643 10.951158 12.751086 -2.706018 -4.452954 12.420329 1.408344 7.682059 0.001355 149 C 0.270977 10.931736 3.666910 0.069140 34.464308 0.42633562E+03 0.99199817E+04 9.274756 6.938180 -0.137938 1.982072 0.998223 26.267775 73.798551 0.621693 0.423419 -1.065576 -0.006008 -0.003840 0.011288 0.013352 -0.000105 0.012611 0.002542 -0.001818 0.023916 -0.012828 -0.003104 0.015932 11.215830 14.500675 -0.501070 -5.269817 11.350633 -0.103054 7.796182 -0.000357 150 C 7.737874 9.735822 4.116705 -0.151086 35.007353 0.47067356E+03 0.11342255E+05 9.455710 7.370686 -0.076411 1.947084 0.998958 30.364596 89.790520 0.587218 0.432840 -1.048858 -0.010055 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1.051557 -1.403430 6.958017 -0.519150 6.880391 0.000046 167 C 1.403634 12.108411 20.458140 -0.532777 27.336723 0.49219045E+03 0.11952553E+05 7.685596 7.175177 0.086253 1.982406 0.997040 32.972048 96.775467 0.643006 0.392250 -1.078731 0.020942 -0.036756 -0.049536 0.065141 -0.009896 -0.017146 0.006376 -0.027217 0.025330 -0.027357 0.003194 0.024163 7.980123 7.905394 -0.013145 0.073751 7.356572 1.182226 8.678403 0.000008 168 C 2.001508 9.837545 19.721087 -0.536134 28.193567 0.49305571E+03 0.11987932E+05 7.884130 7.202536 0.044140 1.968779 0.997272 33.106252 97.469352 0.638486 0.394554 -1.076335 -0.008625 0.062874 -0.021459 0.066993 0.001951 -0.014517 0.001230 -0.029348 -0.002179 -0.023684 0.008509 0.015175 8.328585 8.570352 -1.435932 0.852827 9.269689 -0.967937 7.145713 -0.000008 169 C 2.534115 15.918840 20.787193 -0.021879 38.793164 0.43647296E+03 0.10190788E+05 9.886284 6.902468 0.069735 2.026457 0.999318 27.185666 75.900872 0.640874 0.409339 -1.077250 0.022118 -0.011356 0.039945 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11.943417 0.001669 175 C 1.923671 16.383672 19.493757 0.600430 24.805472 0.26051359E+03 0.54356549E+04 7.846715 5.718328 -0.063517 2.031803 0.999471 22.346811 62.263805 0.623657 0.470694 -1.023174 -0.006290 0.019338 -0.059491 0.062870 0.047679 -0.013161 0.037551 -0.093385 -0.188894 -0.082765 -0.020848 0.103613 9.645097 8.955787 -1.945393 1.383309 5.825761 -3.126643 14.153743 -0.001213 176 C 1.810220 16.180225 2.380551 0.608835 24.447563 0.25693791E+03 0.53438507E+04 7.776141 5.686088 -0.104774 2.020743 0.999457 22.219643 61.859029 0.624093 0.471879 -1.022284 -0.008155 0.010980 0.060016 0.061554 0.038464 0.015659 -0.029658 -0.114636 -0.192889 -0.080274 -0.024339 0.104613 9.515099 9.149457 -1.721343 -1.606547 5.336784 2.537912 14.059055 -0.001080 177 C 5.604625 13.927050 21.953475 0.277673 23.909370 0.34665130E+03 0.77325289E+04 7.850884 6.719858 -0.515035 1.887017 0.996345 24.321158 69.015659 0.562107 0.488493 -1.018423 0.051311 -0.028703 -0.004278 0.058949 0.012082 0.004539 -0.000035 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-0.011975 0.101483 -0.051246 -0.007692 0.058938 11.345043 8.166812 -0.024325 -2.746715 6.618617 -3.396877 19.249698 0.051263 238 O 0.770307 16.864205 19.509237 -0.528552 27.513718 0.40022127E+03 0.89110055E+04 7.143581 6.078168 0.986176 2.393518 0.999046 25.942743 65.012219 0.794700 0.346160 -1.152730 0.019404 -0.006139 0.008700 0.022133 -0.000020 0.022281 0.009001 0.007650 -0.190242 -0.069000 0.028391 0.040609 7.909214 9.826553 -2.162351 1.902828 5.833809 -1.920002 8.067282 0.013108 239 O 2.507525 16.056388 3.440686 -0.595929 40.844631 0.57963935E+03 0.14204911E+05 9.453594 7.451313 0.377331 2.149135 0.997849 28.703030 76.284561 0.695803 0.359202 -1.138341 -0.000304 -0.011634 -0.065119 0.066151 0.000898 0.044337 -0.012996 -0.017421 0.094922 -0.050117 -0.007781 0.057898 11.442703 8.162138 -0.059093 2.629873 6.561661 3.213087 19.604312 0.051395 240 O 0.633489 16.581812 2.359542 -0.531136 27.018062 0.39072036E+03 0.86381044E+04 7.010526 5.971215 1.128064 2.437097 0.999663 25.836294 64.291172 0.809586 0.342208 -1.157283 0.022246 -0.003237 -0.004776 0.022982 0.001286 -0.023888 -0.008048 -0.005504 -0.194098 -0.070940 0.032353 0.038587 7.742959 9.957380 -1.866216 -1.894604 5.367063 1.638684 7.904435 0.012643 241 O 4.091569 16.098846 15.855152 -0.801696 41.173041 0.72980905E+03 0.19104487E+05 9.604903 8.337195 -0.394606 1.879459 0.996053 31.840115 89.881869 0.655116 0.357159 -1.130470 -0.000108 0.038622 0.038380 0.054449 0.029604 -0.025759 -0.014216 -0.093579 0.094802 -0.075355 0.017149 0.058206 10.816629 10.958336 -1.003772 1.055424 10.747945 -3.572728 10.743606 0.050385 242 O 2.622749 5.853523 3.680842 -0.594419 40.515106 0.57500973E+03 0.14058982E+05 9.390410 7.410297 0.410755 2.159212 0.998171 28.651086 75.983637 0.699520 0.358119 -1.139545 -0.001593 0.008578 -0.065803 0.066379 -0.007168 0.043513 0.015521 -0.011996 0.101471 -0.051250 -0.007687 0.058937 11.345241 8.166954 0.024326 2.746815 6.618667 -3.396898 19.250101 0.051265 243 O 0.770307 5.249595 2.604563 -0.528538 27.514538 0.40023531E+03 0.89114085E+04 7.143790 6.078328 0.986164 2.393518 0.999046 25.942751 65.012861 0.794678 0.346166 -1.152724 0.019401 0.006134 -0.008706 0.022132 0.000019 -0.022278 0.008999 0.007651 -0.190250 -0.069001 0.028392 0.040609 7.909462 9.826845 2.162409 -1.902922 5.833937 -1.920078 8.067605 0.013111 244 O 2.507525 6.057412 18.673114 -0.595885 40.845616 0.57964273E+03 0.14205030E+05 9.453748 7.451328 0.377297 2.149114 0.997852 28.703151 76.285243 0.695803 0.359202 -1.138340 -0.000279 0.011628 0.065093 0.066124 -0.000918 -0.044335 -0.013002 -0.017444 0.094960 -0.050132 -0.007769 0.057901 11.443026 8.162121 0.059147 -2.629623 6.561759 3.213379 19.605197 0.051419 245 O 0.633489 5.531988 19.754258 -0.531098 27.017907 0.39071924E+03 0.86380789E+04 7.010541 5.971242 1.128113 2.437127 0.999663 25.835945 64.290438 0.809576 0.342212 -1.157279 0.022231 0.003232 0.004786 0.022969 -0.001286 0.023893 -0.008054 -0.005506 -0.194145 -0.070958 0.032361 0.038597 7.742971 9.957355 1.866190 1.894577 5.367043 1.638684 7.904515 0.012648 246 O 4.091569 6.014954 6.258648 -0.801736 41.172997 0.72980213E+03 0.19104245E+05 9.604801 8.337059 -0.394160 1.879592 0.996058 31.840202 89.881732 0.655133 0.357151 -1.130477 -0.000149 -0.038624 -0.038377 0.054448 -0.029582 0.025777 -0.014223 -0.093634 0.094855 -0.075383 0.017159 0.058224 10.816548 10.958474 1.004029 -1.055614 10.747590 -3.572717 10.743580 0.050382 247 O 5.434851 3.680842 16.260277 -0.594419 40.515674 0.57501881E+03 0.14059268E+05 9.390517 7.410373 0.410728 2.159203 0.998171 28.651230 75.984331 0.699514 0.358121 -1.139543 0.001593 -0.065810 -0.008594 0.066388 -0.043498 -0.007168 -0.015543 -0.056724 -0.032780 -0.051239 -0.007696 0.058935 11.345382 8.167032 -2.746781 0.024330 19.250327 3.397018 6.618786 0.051279 248 O 7.287293 2.604563 16.864205 -0.528536 27.513958 0.40022476E+03 0.89111083E+04 7.143657 6.078221 0.986183 2.393525 0.999046 25.942640 65.012192 0.794691 0.346163 -1.152727 -0.019404 -0.008718 -0.006137 0.022140 0.022275 0.000021 -0.009004 0.098933 0.083642 -0.068992 0.028390 0.040601 7.909314 9.826673 1.902876 2.162385 8.067408 1.920041 5.833862 0.013115 249 O 5.550075 18.673114 16.056388 -0.595887 40.843104 0.57960239E+03 0.14203777E+05 9.453325 7.451041 0.377357 2.149143 0.997852 28.702364 76.282139 0.695821 0.359199 -1.138344 0.000280 0.065088 -0.011615 0.066116 0.044342 -0.000913 0.012984 -0.056203 -0.021289 -0.050137 -0.007761 0.057898 11.442444 8.161767 2.629519 0.059145 19.604082 -3.213151 6.561485 0.051422 250 O 7.424111 19.754258 16.581812 -0.531130 27.017825 0.39071827E+03 0.86380539E+04 7.010530 5.971240 1.128057 2.437105 0.999663 25.835985 64.290570 0.809575 0.342213 -1.157278 -0.022233 0.004775 -0.003228 0.022968 -0.023893 -0.001286 0.008053 0.094320 0.105333 -0.070958 0.032361 0.038598 7.742948 9.957321 -1.894549 1.866179 7.904477 -1.638672 5.367045 0.012648 251 O 3.966031 6.258648 16.098846 -0.801715 41.175653 0.72986679E+03 0.19106422E+05 9.605391 8.337592 -0.394675 1.879419 0.996054 31.841325 89.886984 0.655091 0.357165 -1.130463 0.000117 -0.038381 0.038621 0.054449 -0.025755 -0.029607 0.014212 -0.094192 0.092978 -0.075357 0.017155 0.058203 10.817218 10.959067 1.055508 1.003863 10.744122 3.572926 10.748463 0.050392 252 O 5.434851 18.432958 5.853523 -0.594428 40.514918 0.57500849E+03 0.14058936E+05 9.390345 7.410267 0.410758 2.159211 0.998171 28.651208 75.983767 0.699525 0.358117 -1.139548 0.001597 0.065802 0.008587 0.066379 0.043509 0.007172 -0.015531 -0.056735 -0.032745 -0.051252 -0.007685 0.058937 11.345136 8.166891 2.746756 -0.024330 19.249879 3.396873 6.618636 0.051253 253 O 7.287293 19.509237 5.249595 -0.528536 27.513365 0.40021512E+03 0.89108272E+04 7.143485 6.078092 0.986182 2.393519 0.999046 25.942730 65.011872 0.794711 0.346156 -1.152734 -0.019403 0.008702 0.006141 0.022134 -0.022279 -0.000021 -0.009003 0.098947 0.083667 -0.069004 0.028398 0.040605 7.909094 9.826419 -1.902786 -2.162301 8.067158 1.919945 5.833705 0.013102 254 O 5.550075 3.440686 6.057412 -0.595924 40.844577 0.57963847E+03 0.14204885E+05 9.453591 7.451314 0.377337 2.149140 0.997849 28.702956 76.284372 0.695802 0.359203 -1.138340 0.000310 -0.065116 0.011637 0.066148 -0.044333 0.000902 0.013005 -0.056179 -0.021338 -0.050117 -0.007783 0.057900 11.442694 8.162151 -2.629882 -0.059095 19.604280 -3.213077 6.561651 0.051397 255 O 7.424111 2.359542 5.531988 -0.531135 27.018417 0.39072656E+03 0.86382789E+04 7.010606 5.971275 1.128070 2.437100 0.999663 25.836361 64.291554 0.809579 0.342210 -1.157282 -0.022247 -0.004773 0.003235 0.022983 0.023889 0.001287 0.008047 0.094298 0.105305 -0.070941 0.032353 0.038588 7.743057 9.957509 1.894641 -1.866246 7.904543 -1.638716 5.367120 0.012645 256 O 3.966031 15.855152 6.014954 -0.801742 41.173003 0.72980258E+03 0.19104251E+05 9.604793 8.337064 -0.394164 1.879589 0.996058 31.840250 89.881720 0.655133 0.357151 -1.130478 0.000146 0.038376 -0.038627 0.054450 0.025777 0.029585 0.014227 -0.094245 0.093034 -0.075385 0.017156 0.058229 10.816524 10.958457 -1.055603 -1.004016 10.743538 3.572699 10.747577 0.050378 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 23.993220 The total net atomic charge of the unit cell is 0.000005 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= 238100 The rms potential error without charges in kcal/mol is= 2.61712 The rms potential error with partial charges in kcal/mol is= 0.27550 The RRMSE value at monopole order= 0.10527 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.26557 The RRMSE value at monopole order with cloud penetration is= 0.10148 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.21317 The RRMSE value at dipole order= 0.08145 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.21342 The RRMSE value at dipole order with cloud penetration= 0.08155 ****************************************************** 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.