288 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.034000 0.000000 0.000000 }, { 0.000000 19.803000 0.000000 }, { 0.000000 0.000000 16.389000 }] Zn 7.013175 6.567467 15.887660 0.774769 Zn 11.037825 3.334033 15.887660 0.774767 Zn 0.996175 13.235533 8.695840 0.774759 Zn 5.020825 16.468967 8.695840 0.774765 Zn 5.020825 13.235533 0.501340 0.774770 Zn 0.996175 16.468967 0.501340 0.774769 Zn 11.037825 6.567467 7.693160 0.774771 Zn 7.013175 3.334033 7.693160 0.774770 H 4.497106 6.457758 14.304319 0.101842 H 2.518716 7.651879 14.028984 0.130973 H 3.649912 10.180722 0.532642 0.138055 H 5.603030 8.966798 0.829283 0.106275 H 1.493419 9.792583 14.363320 0.130020 H 1.823151 10.630250 15.623634 0.143944 H 11.766845 9.655943 15.115575 0.069206 H 10.890770 7.970707 14.237124 0.131707 H 10.400986 5.699303 14.304319 0.102048 H 1.203400 7.564746 1.117730 0.137513 H 0.708803 5.285421 1.152147 0.102977 H 9.640437 7.091454 12.096721 0.131655 H 7.262519 6.948873 10.567627 0.125102 H 1.519894 3.443742 14.304319 0.101842 H 3.498284 2.249621 14.028984 0.130973 H 2.367088 19.523778 0.532642 0.138055 H 0.413970 0.934702 0.829283 0.106275 H 4.523581 0.108916 14.363320 0.130020 H 4.193849 19.074250 15.623634 0.143944 H 6.284155 0.245557 15.115575 0.069206 H 7.160230 1.930792 14.237124 0.131707 H 7.650014 4.202197 14.304319 0.102048 H 4.813600 2.336754 1.117730 0.137513 H 5.308197 4.616079 1.152147 0.102977 H 8.410563 2.810046 12.096721 0.131655 H 10.788481 2.952627 10.567627 0.125102 H 10.514106 13.345242 10.279181 0.101842 H 8.535716 12.151121 10.554516 0.130973 H 9.666912 9.622278 7.661857 0.138055 H 11.620030 10.836202 7.365217 0.106275 H 7.510419 10.010416 10.220180 0.130020 H 7.840151 9.172750 8.959866 0.143944 H 5.749845 10.147057 9.467925 0.069206 H 4.873770 11.832292 10.346376 0.131706 H 4.383986 14.103697 10.279181 0.102048 H 7.220400 12.238254 7.076770 0.137514 H 6.725803 14.517579 7.042353 0.102977 H 3.623437 12.711546 12.486779 0.131655 H 1.245519 12.854127 14.015873 0.125102 H 7.536894 16.359258 10.279181 0.101842 H 9.515284 17.553379 10.554516 0.130973 H 8.384088 0.279222 7.661857 0.138055 H 6.430970 18.868298 7.365217 0.106275 H 10.540581 19.694083 10.220180 0.130020 H 10.210849 0.728750 8.959866 0.143944 H 0.267155 19.557443 9.467925 0.069206 H 1.143230 17.872207 10.346376 0.131706 H 1.633014 15.600803 10.279181 0.102048 H 10.830600 17.466246 7.076770 0.137513 H 11.325197 15.186921 7.042353 0.102977 H 2.393563 16.992954 12.486779 0.131655 H 4.771481 16.850373 14.015873 0.125102 H 7.536894 13.345242 2.084681 0.101842 H 9.515284 12.151121 2.360016 0.130973 H 8.384088 9.622278 15.856357 0.138055 H 6.430970 10.836202 15.559717 0.106275 H 10.540581 10.010416 2.025680 0.130020 H 10.210849 9.172750 0.765366 0.143944 H 0.267155 10.147057 1.273425 0.069206 H 1.143230 11.832292 2.151876 0.131707 H 1.633014 14.103697 2.084681 0.102048 H 10.830600 12.238254 15.271270 0.137513 H 11.325197 14.517579 15.236853 0.102977 H 2.393563 12.711546 4.292279 0.131655 H 4.771481 12.854127 5.821373 0.125102 H 10.514106 16.359258 2.084681 0.101842 H 8.535716 17.553379 2.360016 0.130973 H 9.666912 0.279222 15.856357 0.138055 H 11.620030 18.868298 15.559717 0.106275 H 7.510419 19.694083 2.025680 0.130020 H 7.840151 0.728750 0.765366 0.143944 H 5.749845 19.557443 1.273425 0.069206 H 4.873770 17.872207 2.151876 0.131706 H 4.383986 15.600803 2.084681 0.102048 H 7.220400 17.466246 15.271270 0.137513 H 6.725803 15.186921 15.236853 0.102977 H 3.623437 16.992954 4.292279 0.131655 H 1.245519 16.850373 5.821373 0.125102 H 1.519894 6.457758 6.109819 0.101842 H 3.498284 7.651879 5.834484 0.130973 H 2.367088 10.180722 8.727142 0.138055 H 0.413970 8.966798 9.023783 0.106275 H 4.523581 9.792583 6.168820 0.130020 H 4.193849 10.630250 7.429134 0.143944 H 6.284155 9.655943 6.921075 0.069206 H 7.160230 7.970707 6.042624 0.131707 H 7.650014 5.699303 6.109819 0.102048 H 4.813600 7.564746 9.312230 0.137514 H 5.308197 5.285421 9.346647 0.102977 H 8.410563 7.091454 3.902221 0.131655 H 10.788481 6.948873 2.373127 0.125102 H 4.497106 3.443742 6.109819 0.101842 H 2.518716 2.249621 5.834484 0.130973 H 3.649912 19.523778 8.727142 0.138055 H 5.603030 0.934702 9.023783 0.106275 H 1.493419 0.108916 6.168820 0.130020 H 1.823151 19.074250 7.429134 0.143944 H 11.766845 0.245557 6.921075 0.069206 H 10.890770 1.930792 6.042624 0.131706 H 10.400986 4.202197 6.109819 0.102048 H 1.203400 2.336754 9.312230 0.137514 H 0.708803 4.616079 9.346647 0.102977 H 9.640437 2.810046 3.902221 0.131655 H 7.262519 2.952627 2.373127 0.125102 C 4.327426 7.205916 14.828767 0.083875 C 3.137264 7.919220 14.671433 -0.203034 C 2.872516 9.022049 15.466299 0.228913 C 3.809964 9.426228 0.013111 -0.185105 C 4.991703 8.707379 0.178640 0.078911 C 1.634217 9.727234 15.320437 -0.326955 C 0.279189 9.404445 15.889135 -0.017948 C 0.030085 7.986550 15.877663 0.164163 C 11.249383 7.434046 14.907434 -0.147779 C 10.967788 6.075560 14.938573 0.095029 C 0.631785 7.192450 0.486753 -0.194662 C 0.339359 5.828023 0.494948 0.073565 C 7.883473 7.293445 13.101367 0.650055 C 8.718633 7.137001 11.980359 -0.183255 C 8.180713 7.047888 10.680711 -0.227665 C 8.996618 7.107297 9.584287 0.661526 C 1.689574 2.695584 14.828767 0.083875 C 2.879736 1.982280 14.671433 -0.203035 C 3.144484 0.879451 15.466299 0.228913 C 2.207036 0.475272 0.013111 -0.185105 C 1.025297 1.194121 0.178640 0.078911 C 4.382783 0.174266 15.320437 -0.326955 C 5.737811 0.497055 15.889135 -0.017948 C 5.986915 1.914950 15.877663 0.164163 C 6.801617 2.467454 14.907434 -0.147779 C 7.083212 3.825940 14.938573 0.095030 C 5.385215 2.709050 0.486753 -0.194662 C 5.677641 4.073477 0.494948 0.073565 C 10.167527 2.608055 13.101367 0.650055 C 9.332367 2.764499 11.980359 -0.183255 C 9.870287 2.853612 10.680711 -0.227665 C 9.054382 2.794203 9.584287 0.661526 C 10.344426 12.597084 9.754733 0.083874 C 9.154264 11.883780 9.912067 -0.203035 C 8.889516 10.780951 9.117201 0.228913 C 9.826964 10.376772 8.181389 -0.185105 C 11.008703 11.095621 8.015860 0.078911 C 7.651217 10.075766 9.263063 -0.326955 C 6.296189 10.398555 8.694364 -0.017948 C 6.047085 11.816450 8.705837 0.164163 C 5.232383 12.368954 9.676066 -0.147779 C 4.950788 13.727440 9.644926 0.095029 C 6.648785 12.610550 7.707747 -0.194662 C 6.356359 13.974977 7.699552 0.073565 C 1.866473 12.509555 11.482133 0.650055 C 2.701633 12.665999 12.603141 -0.183255 C 2.163713 12.755112 13.902789 -0.227665 C 2.979618 12.695703 14.999213 0.661526 C 7.706574 17.107416 9.754733 0.083875 C 8.896736 17.820720 9.912067 -0.203034 C 9.161484 18.923549 9.117201 0.228913 C 8.224036 19.327728 8.181389 -0.185105 C 7.042297 18.608879 8.015860 0.078911 C 10.399783 19.628734 9.263063 -0.326955 C 11.754811 19.305945 8.694364 -0.017948 C -0.030085 17.888050 8.705837 0.164163 C 0.784617 17.335546 9.676066 -0.147779 C 1.066212 15.977060 9.644926 0.095029 C 11.402215 17.093950 7.707747 -0.194662 C 11.694641 15.729523 7.699552 0.073565 C 4.150527 17.194945 11.482133 0.650055 C 3.315367 17.038501 12.603141 -0.183255 C 3.853287 16.949388 13.902789 -0.227665 C 3.037382 17.008797 14.999213 0.661526 C 7.706574 12.597084 1.560233 0.083875 C 8.896736 11.883780 1.717567 -0.203035 C 9.161484 10.780951 0.922701 0.228913 C 8.224036 10.376772 -0.013111 -0.185105 C 7.042297 11.095621 16.210360 0.078911 C 10.399783 10.075766 1.068563 -0.326955 C 11.754811 10.398555 0.499864 -0.017948 C -0.030085 11.816450 0.511337 0.164163 C 0.784617 12.368954 1.481566 -0.147779 C 1.066212 13.727440 1.450427 0.095029 C 11.402215 12.610550 15.902247 -0.194662 C 11.694641 13.974977 15.894052 0.073565 C 4.150527 12.509555 3.287633 0.650055 C 3.315367 12.665999 4.408641 -0.183255 C 3.853287 12.755112 5.708289 -0.227665 C 3.037382 12.695703 6.804713 0.661526 C 10.344426 17.107416 1.560233 0.083875 C 9.154264 17.820720 1.717567 -0.203034 C 8.889516 18.923549 0.922701 0.228913 C 9.826964 19.327728 -0.013111 -0.185105 C 11.008703 18.608879 16.210360 0.078911 C 7.651217 19.628734 1.068563 -0.326955 C 6.296189 19.305945 0.499864 -0.017948 C 6.047085 17.888050 0.511337 0.164163 C 5.232383 17.335546 1.481566 -0.147779 C 4.950788 15.977060 1.450427 0.095029 C 6.648785 17.093950 15.902247 -0.194662 C 6.356359 15.729523 15.894052 0.073565 C 1.866473 17.194945 3.287633 0.650055 C 2.701633 17.038501 4.408641 -0.183255 C 2.163713 16.949388 5.708289 -0.227665 C 2.979618 17.008797 6.804713 0.661526 C 1.689574 7.205916 6.634267 0.083875 C 2.879736 7.919220 6.476933 -0.203035 C 3.144484 9.022049 7.271799 0.228913 C 2.207036 9.426228 8.207611 -0.185105 C 1.025297 8.707379 8.373140 0.078911 C 4.382783 9.727234 7.125937 -0.326955 C 5.737811 9.404445 7.694635 -0.017948 C 5.986915 7.986550 7.683163 0.164163 C 6.801617 7.434046 6.712934 -0.147779 C 7.083212 6.075560 6.744073 0.095029 C 5.385215 7.192450 8.681253 -0.194662 C 5.677641 5.828023 8.689448 0.073565 C 10.167527 7.293445 4.906867 0.650055 C 9.332367 7.137001 3.785859 -0.183255 C 9.870287 7.047888 2.486211 -0.227665 C 9.054382 7.107297 1.389787 0.661526 C 4.327426 2.695584 6.634267 0.083875 C 3.137264 1.982280 6.476933 -0.203035 C 2.872516 0.879451 7.271799 0.228913 C 3.809964 0.475272 8.207611 -0.185105 C 4.991703 1.194121 8.373140 0.078911 C 1.634217 0.174266 7.125937 -0.326955 C 0.279189 0.497055 7.694635 -0.017948 C 0.030085 1.914950 7.683163 0.164163 C 11.249383 2.467454 6.712934 -0.147779 C 10.967788 3.825940 6.744073 0.095030 C 0.631785 2.709050 8.681253 -0.194662 C 0.339359 4.073477 8.689448 0.073565 C 7.883473 2.608055 4.906867 0.650055 C 8.718633 2.764499 3.785859 -0.183255 C 8.180713 2.853612 2.486211 -0.227665 C 8.996618 2.794203 1.389787 0.661526 N 5.261265 7.620987 15.775232 -0.247470 N 11.545420 5.277499 15.933386 -0.250210 N 0.755735 2.280513 15.775232 -0.247469 N 6.505580 4.624000 15.933386 -0.250210 N 11.278265 12.182013 8.808268 -0.247467 N 5.528420 14.525500 8.650114 -0.250209 N 6.772735 17.522487 8.808268 -0.247469 N 0.488580 15.178999 8.650114 -0.250208 N 6.772735 12.182013 0.613768 -0.247470 N 0.488580 14.525500 0.455614 -0.250210 N 11.278265 17.522487 0.613768 -0.247470 N 5.528420 15.178999 0.455614 -0.250210 N 0.755735 7.620987 7.580732 -0.247470 N 6.505580 5.277499 7.738886 -0.250211 N 5.261265 2.280513 7.580732 -0.247470 N 11.545420 4.624000 7.738886 -0.250211 O 8.128967 6.724307 14.113551 -0.547354 O 6.879838 8.095466 13.024174 -0.660031 O 8.580242 7.608511 8.531622 -0.576227 O 10.163916 6.815599 9.604282 -0.594426 O 9.922033 3.177193 14.113551 -0.547354 O 11.171162 1.806034 13.024174 -0.660031 O 9.470758 2.292989 8.531622 -0.576227 O 7.887084 3.085901 9.604282 -0.594426 O 2.111967 13.078693 10.469949 -0.547352 O 0.862838 11.707534 11.559326 -0.660030 O 2.563242 12.194489 16.051878 -0.576227 O 4.146916 12.987401 14.979218 -0.594426 O 3.905033 16.625807 10.469949 -0.547353 O 5.154162 17.996966 11.559326 -0.660030 O 3.453758 17.510011 16.051878 -0.576227 O 1.870084 16.717099 14.979218 -0.594426 O 3.905033 13.078693 2.275449 -0.547355 O 5.154162 11.707534 3.364826 -0.660031 O 3.453758 12.194489 7.857378 -0.576226 O 1.870084 12.987401 6.784718 -0.594423 O 2.111967 16.625807 2.275449 -0.547354 O 0.862838 17.996966 3.364826 -0.660031 O 2.563242 17.510011 7.857378 -0.576227 O 4.146916 16.717099 6.784718 -0.594425 O 9.922033 6.724307 5.919051 -0.547355 O 11.171162 8.095466 4.829674 -0.660031 O 9.470758 7.608511 0.337122 -0.576227 O 7.887084 6.815599 1.409782 -0.594426 O 8.128967 3.177193 5.919051 -0.547355 O 6.879838 1.806034 4.829674 -0.660030 O 8.580242 2.292989 0.337122 -0.576227 O 10.163916 3.085901 1.409782 -0.594425 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zn 7.013175 6.567467 15.887660 0.774769 98.117447 0.21279214E+04 0.69769926E+05 17.430714 15.114877 0.450626 1.983632 0.997108 48.282100 132.823147 0.463990 0.402610 -1.144599 0.117497 0.031229 -0.003970 0.121641 -0.018726 -0.017094 0.022420 0.045810 0.136726 -0.054956 -0.003552 0.058508 19.930583 20.365119 -1.040862 1.988185 22.931894 -0.845136 16.494735 0.000002 2 Zn 11.037825 3.334033 15.887660 0.774767 98.117437 0.21279209E+04 0.69769919E+05 17.430727 15.114887 0.450618 1.983630 0.997108 48.282077 132.823155 0.463989 0.402611 -1.144598 -0.117497 -0.031229 -0.003970 0.121641 -0.018726 0.017094 -0.022420 0.045810 0.136725 -0.054956 -0.003552 0.058508 19.930597 20.365130 -1.040858 -1.988186 22.931918 0.845136 16.494744 0.000002 3 Zn 0.996175 13.235533 8.695840 0.774759 98.117477 0.21279229E+04 0.69770025E+05 17.430768 15.114925 0.450597 1.983623 0.997108 48.282037 132.823258 0.463987 0.402613 -1.144596 0.117498 -0.031230 0.003970 0.121642 0.018726 0.017094 0.022420 0.045809 0.136724 -0.054956 -0.003552 0.058508 19.930642 20.365175 1.040861 -1.988193 22.931973 -0.845138 16.494779 0.000002 4 Zn 5.020825 16.468967 8.695840 0.774765 98.117457 0.21279220E+04 0.69769964E+05 17.430734 15.114895 0.450615 1.983629 0.997108 48.282075 132.823184 0.463989 0.402611 -1.144598 -0.117497 0.031229 0.003970 0.121641 0.018726 -0.017094 -0.022420 0.045810 0.136725 -0.054956 -0.003552 0.058508 19.930605 20.365140 1.040863 1.988188 22.931922 0.845137 16.494753 0.000002 5 Zn 5.020825 13.235533 0.501340 0.774770 98.117412 0.21279198E+04 0.69769859E+05 17.430704 15.114867 0.450630 1.983633 0.997108 48.282097 132.823096 0.463990 0.402610 -1.144599 -0.117496 -0.031229 0.003970 0.121640 -0.018726 -0.017094 0.022420 0.045810 0.136726 -0.054956 -0.003552 0.058508 19.930572 20.365105 -1.040858 1.988182 22.931890 -0.845135 16.494723 0.000002 6 Zn 0.996175 16.468967 0.501340 0.774769 98.117431 0.21279210E+04 0.69769909E+05 17.430712 15.114876 0.450627 1.983632 0.997108 48.282096 132.823130 0.463990 0.402610 -1.144599 0.117497 0.031229 0.003970 0.121641 -0.018726 0.017094 -0.022420 0.045810 0.136726 -0.054956 -0.003552 0.058508 19.930580 20.365115 -1.040862 -1.988184 22.931892 0.845136 16.494733 0.000002 7 Zn 11.037825 6.567467 7.693160 0.774771 98.117420 0.21279205E+04 0.69769882E+05 17.430702 15.114867 0.450632 1.983634 0.997108 48.282105 132.823104 0.463990 0.402610 -1.144599 -0.117497 0.031229 -0.003970 0.121641 0.018726 0.017094 0.022420 0.045810 0.136726 -0.054957 -0.003552 0.058508 19.930569 20.365105 1.040862 -1.988183 22.931877 -0.845135 16.494724 0.000002 8 Zn 7.013175 3.334033 7.693160 0.774770 98.117436 0.21279204E+04 0.69769882E+05 17.430706 15.114868 0.450630 1.983633 0.997108 48.282105 132.823120 0.463990 0.402610 -1.144599 0.117496 -0.031228 -0.003970 0.121640 0.018727 -0.017094 -0.022420 0.045810 0.136727 -0.054957 -0.003552 0.058508 19.930575 20.365106 1.040858 1.988182 22.931891 0.845136 16.494728 0.000002 9 H 4.497106 6.457758 14.304319 0.101842 1.225615 0.89968771E+01 0.89876221E+02 1.819515 1.700945 -0.952616 2.430867 0.997865 3.378371 9.175585 0.508432 1.205924 -0.728179 0.004375 -0.036545 -0.036270 0.051674 -0.002001 0.010015 0.019753 -0.004175 -0.000265 -0.022540 0.000416 0.022124 1.861174 1.645914 -0.290316 -0.143444 2.228315 0.440421 1.709291 -0.000002 10 H 2.518716 7.651879 14.028984 0.130973 1.057219 0.78925253E+01 0.76224719E+02 1.638169 1.587178 -0.899128 2.462192 0.999128 3.201975 8.521658 0.529858 1.196924 -0.730308 -0.020738 -0.007233 -0.027322 0.035055 -0.006711 0.008923 0.011638 -0.002660 0.002714 -0.018218 0.005426 0.012792 1.636613 1.808449 0.092080 0.302318 1.441546 0.172100 1.659846 -0.000003 11 H 3.649912 10.180722 0.532642 0.138055 0.982982 0.71703989E+01 0.69115854E+02 1.686922 1.608731 -1.078238 2.379140 0.997728 3.500030 10.000554 0.469480 1.353489 -0.692765 -0.008487 0.029793 0.019719 0.036722 -0.004919 0.001362 0.012920 0.016430 0.004062 -0.018566 0.007463 0.011103 1.716674 1.554473 -0.184819 -0.005909 2.038079 0.368987 1.557470 -0.000002 12 H 5.603030 8.966798 0.829283 0.106275 1.209664 0.89688123E+01 0.90662608E+02 1.886294 1.760839 -1.047951 2.387922 0.996847 3.576780 10.183271 0.467388 1.296389 -0.706163 0.026945 0.016257 0.039392 0.050419 -0.005411 0.011720 0.012307 0.001078 0.019301 -0.019703 0.002215 0.017487 1.935386 2.224687 0.188439 0.543353 1.651373 0.208268 1.930097 -0.000002 13 H 1.493419 9.792583 14.363320 0.130020 1.045371 0.85070338E+01 0.85174100E+02 1.740642 1.733326 -0.950768 2.430526 0.996559 3.578265 10.259622 0.461916 1.324382 -0.699858 -0.004254 0.002553 -0.024021 0.024528 -0.002446 0.000457 0.002631 0.009714 0.012835 -0.008149 0.003283 0.004866 1.745710 1.610955 -0.010787 0.020476 1.539619 -0.103234 2.086555 -0.000002 14 H 1.823151 10.630250 15.623634 0.143944 0.879137 0.62112999E+01 0.58662217E+02 1.652445 1.552973 -1.310988 2.251209 0.993533 3.897120 11.594610 0.445403 1.456051 -0.669767 0.006060 0.019536 0.012689 0.024071 -0.000193 0.000703 -0.003224 0.010037 0.014265 -0.008198 0.002469 0.005730 1.727001 1.543692 0.220055 -0.010957 2.311169 0.188771 1.326143 -0.000002 15 H 11.766845 9.655943 15.115575 0.069206 1.160285 0.96109674E+01 0.98390511E+02 1.802947 1.786803 -0.815439 2.465112 0.997537 3.735682 10.542140 0.480289 1.245711 -0.716555 -0.021317 0.012196 -0.027813 0.037104 0.000549 0.002077 -0.001898 0.008327 -0.001065 -0.004995 -0.000135 0.005130 1.836144 1.911279 0.002075 0.121126 1.833632 -0.044640 1.763521 -0.000004 16 H 10.890770 7.970707 14.237124 0.131707 0.961239 0.70449111E+01 0.66950361E+02 1.611502 1.556985 -0.815678 2.507864 0.999494 3.260933 8.961193 0.499464 1.290401 -0.707960 -0.020891 0.020187 -0.024096 0.037744 -0.000558 0.008361 -0.006880 -0.007439 0.012571 -0.011323 -0.001295 0.012618 1.625557 1.484257 -0.040316 0.275768 1.616285 -0.206250 1.776130 -0.000003 17 H 10.400986 5.699303 14.304319 0.102048 1.139883 0.80819510E+01 0.80122906E+02 1.839751 1.686684 -1.243553 2.279294 0.995982 3.766224 10.849018 0.468040 1.320027 -0.698379 -0.033406 -0.012783 -0.034683 0.049822 0.003708 0.007804 -0.000482 -0.012066 0.043779 -0.016279 -0.000359 0.016639 1.934649 1.905536 0.325015 0.544497 1.911115 0.371960 1.987297 -0.000002 18 H 1.203400 7.564746 1.117730 0.137513 0.996760 0.74106719E+01 0.70884498E+02 1.614947 1.570666 -0.802089 2.515037 0.999779 3.182558 8.599174 0.512945 1.248364 -0.718263 0.020028 0.015805 0.025791 0.036278 0.002580 0.015867 -0.003241 -0.014836 0.000002 -0.020586 0.007820 0.012766 1.618283 1.691932 0.216301 0.247508 1.571036 0.148674 1.591881 -0.000003 19 H 0.708803 5.285421 1.152147 0.102977 1.150808 0.84195134E+01 0.82409013E+02 1.723087 1.630747 -0.749945 2.525764 0.999742 3.229916 8.575299 0.528324 1.184452 -0.734265 0.019011 -0.023472 0.040856 0.050809 0.001555 0.018631 -0.005143 -0.009142 0.015342 -0.021407 0.002172 0.019235 1.745964 1.561190 -0.240486 0.227684 1.900963 -0.375965 1.775740 -0.000002 20 H 9.640437 7.091454 12.096721 0.131655 1.023807 0.78602442E+01 0.77028602E+02 1.696342 1.653176 -1.069516 2.384109 0.997017 3.482417 9.824383 0.479355 1.303867 -0.703774 0.033419 -0.004503 0.004370 0.034003 -0.000410 0.006653 -0.004437 0.018206 0.002730 -0.011398 -0.001384 0.012782 1.701363 2.017189 -0.036042 0.162641 1.345908 -0.013149 1.740992 -0.000002 21 H 7.262519 6.948873 10.567627 0.125102 1.043739 0.82215627E+01 0.82090586E+02 1.752315 1.716663 -1.378609 2.226213 0.994290 3.799565 11.087010 0.456373 1.344148 -0.693244 -0.029565 -0.005357 0.002052 0.030117 0.007027 -0.003660 -0.003729 0.017091 -0.003728 -0.011030 -0.002206 0.013236 1.753759 2.106540 0.081649 0.211351 1.435757 -0.006524 1.718980 -0.000002 22 H 1.519894 3.443742 14.304319 0.101842 1.225615 0.89968767E+01 0.89876214E+02 1.819515 1.700944 -0.952616 2.430867 0.997865 3.378371 9.175584 0.508433 1.205923 -0.728179 -0.004375 0.036545 -0.036270 0.051674 -0.002001 -0.010015 -0.019753 -0.004175 -0.000265 -0.022540 0.000416 0.022124 1.861173 1.645914 -0.290316 0.143444 2.228315 -0.440421 1.709291 -0.000002 23 H 3.498284 2.249621 14.028984 0.130973 1.057219 0.78925268E+01 0.76224740E+02 1.638169 1.587178 -0.899128 2.462192 0.999128 3.201975 8.521659 0.529858 1.196924 -0.730307 0.020738 0.007233 -0.027322 0.035055 -0.006711 -0.008923 -0.011638 -0.002660 0.002714 -0.018218 0.005426 0.012792 1.636614 1.808449 0.092080 -0.302318 1.441546 -0.172100 1.659846 -0.000003 24 H 2.367088 19.523778 0.532642 0.138055 0.982982 0.71703948E+01 0.69115810E+02 1.686922 1.608731 -1.078238 2.379140 0.997728 3.500029 10.000553 0.469480 1.353489 -0.692765 0.008487 -0.029793 0.019719 0.036722 -0.004919 -0.001362 -0.012920 0.016430 0.004062 -0.018566 0.007463 0.011103 1.716674 1.554473 -0.184819 0.005909 2.038079 -0.368987 1.557470 -0.000002 25 H 0.413970 0.934702 0.829283 0.106275 1.209663 0.89688084E+01 0.90662556E+02 1.886293 1.760838 -1.047950 2.387923 0.996847 3.576779 10.183266 0.467388 1.296389 -0.706163 -0.026945 -0.016257 0.039392 0.050419 -0.005411 -0.011720 -0.012307 0.001078 0.019301 -0.019703 0.002215 0.017487 1.935385 2.224687 0.188439 -0.543353 1.651373 -0.208268 1.930097 -0.000002 26 H 4.523581 0.108916 14.363320 0.130020 1.045371 0.85070377E+01 0.85174146E+02 1.740642 1.733326 -0.950768 2.430525 0.996559 3.578266 10.259624 0.461916 1.324382 -0.699858 0.004254 -0.002553 -0.024021 0.024528 -0.002446 -0.000457 -0.002631 0.009714 0.012835 -0.008149 0.003283 0.004866 1.745710 1.610954 -0.010787 -0.020476 1.539620 0.103235 2.086555 -0.000002 27 H 4.193849 19.074250 15.623634 0.143944 0.879137 0.62113009E+01 0.58662227E+02 1.652445 1.552973 -1.310988 2.251209 0.993533 3.897120 11.594609 0.445403 1.456051 -0.669767 -0.006060 -0.019536 0.012689 0.024071 -0.000193 -0.000703 0.003224 0.010037 0.014265 -0.008198 0.002469 0.005730 1.727001 1.543692 0.220055 0.010957 2.311169 -0.188771 1.326143 -0.000002 28 H 6.284155 0.245557 15.115575 0.069206 1.160285 0.96109663E+01 0.98390494E+02 1.802947 1.786803 -0.815439 2.465112 0.997537 3.735682 10.542139 0.480289 1.245711 -0.716555 0.021317 -0.012196 -0.027813 0.037104 0.000549 -0.002077 0.001898 0.008327 -0.001065 -0.004995 -0.000135 0.005130 1.836144 1.911279 0.002075 -0.121126 1.833632 0.044640 1.763520 -0.000004 29 H 7.160230 1.930792 14.237124 0.131707 0.961239 0.70449132E+01 0.66950386E+02 1.611502 1.556985 -0.815678 2.507864 0.999494 3.260933 8.961193 0.499464 1.290401 -0.707960 0.020891 -0.020187 -0.024096 0.037744 -0.000558 -0.008361 0.006880 -0.007439 0.012571 -0.011323 -0.001295 0.012618 1.625557 1.484257 -0.040316 -0.275767 1.616285 0.206250 1.776130 -0.000003 30 H 7.650014 4.202197 14.304319 0.102048 1.139884 0.80819557E+01 0.80122963E+02 1.839752 1.686685 -1.243554 2.279293 0.995982 3.766225 10.849021 0.468040 1.320026 -0.698379 0.033406 0.012783 -0.034683 0.049822 0.003708 -0.007804 0.000482 -0.012066 0.043779 -0.016279 -0.000359 0.016639 1.934650 1.905536 0.325015 -0.544497 1.911116 -0.371961 1.987298 -0.000002 31 H 4.813600 2.336754 1.117730 0.137513 0.996760 0.74106706E+01 0.70884480E+02 1.614946 1.570666 -0.802090 2.515037 0.999779 3.182558 8.599173 0.512945 1.248364 -0.718263 -0.020028 -0.015805 0.025791 0.036278 0.002580 -0.015867 0.003241 -0.014836 0.000002 -0.020586 0.007820 0.012766 1.618283 1.691932 0.216301 -0.247508 1.571036 -0.148674 1.591880 -0.000003 32 H 5.308197 4.616079 1.152147 0.102977 1.150809 0.84195151E+01 0.82409029E+02 1.723087 1.630747 -0.749945 2.525764 0.999742 3.229917 8.575300 0.528325 1.184452 -0.734265 -0.019011 0.023472 0.040856 0.050809 0.001555 -0.018631 0.005143 -0.009142 0.015342 -0.021407 0.002172 0.019235 1.745964 1.561190 -0.240486 -0.227684 1.900963 0.375965 1.775740 -0.000002 33 H 8.410563 2.810046 12.096721 0.131655 1.023808 0.78602484E+01 0.77028652E+02 1.696342 1.653176 -1.069517 2.384108 0.997017 3.482418 9.824386 0.479355 1.303867 -0.703774 -0.033419 0.004503 0.004370 0.034003 -0.000410 -0.006653 0.004437 0.018206 0.002730 -0.011398 -0.001384 0.012782 1.701363 2.017189 -0.036042 -0.162641 1.345908 0.013149 1.740992 -0.000002 34 H 10.788481 2.952627 10.567627 0.125102 1.043738 0.82215613E+01 0.82090577E+02 1.752316 1.716664 -1.378609 2.226213 0.994290 3.799565 11.087014 0.456373 1.344150 -0.693244 0.029565 0.005357 0.002052 0.030117 0.007027 0.003660 0.003729 0.017091 -0.003728 -0.011030 -0.002206 0.013236 1.753760 2.106541 0.081649 -0.211351 1.435758 0.006524 1.718980 -0.000002 35 H 10.514106 13.345242 10.279181 0.101842 1.225616 0.89968819E+01 0.89876278E+02 1.819515 1.700945 -0.952616 2.430867 0.997865 3.378372 9.175587 0.508433 1.205923 -0.728179 0.004375 0.036545 0.036270 0.051674 0.002001 -0.010015 0.019753 -0.004175 -0.000265 -0.022540 0.000416 0.022124 1.861174 1.645915 0.290316 0.143444 2.228316 0.440421 1.709291 -0.000002 36 H 8.535716 12.151121 10.554516 0.130973 1.057219 0.78925307E+01 0.76224786E+02 1.638170 1.587179 -0.899128 2.462192 0.999128 3.201976 8.521662 0.529858 1.196924 -0.730308 -0.020738 0.007233 0.027322 0.035055 0.006711 -0.008923 0.011638 -0.002660 0.002714 -0.018218 0.005426 0.012792 1.636614 1.808449 -0.092080 -0.302318 1.441546 0.172100 1.659846 -0.000003 37 H 9.666912 9.622278 7.661857 0.138055 0.982983 0.71704058E+01 0.69115942E+02 1.686923 1.608732 -1.078238 2.379139 0.997728 3.500031 10.000560 0.469480 1.353489 -0.692765 -0.008487 -0.029793 -0.019719 0.036722 0.004919 -0.001362 0.012920 0.016430 0.004062 -0.018566 0.007463 0.011103 1.716675 1.554474 0.184819 0.005909 2.038080 0.368988 1.557471 -0.000002 38 H 11.620030 10.836202 7.365217 0.106275 1.209663 0.89688016E+01 0.90662468E+02 1.886292 1.760837 -1.047949 2.387923 0.996847 3.576777 10.183259 0.467388 1.296389 -0.706163 0.026945 -0.016257 -0.039392 0.050419 0.005411 -0.011720 0.012307 0.001078 0.019301 -0.019703 0.002215 0.017487 1.935385 2.224686 -0.188439 -0.543352 1.651372 0.208268 1.930096 -0.000002 39 H 7.510419 10.010416 10.220180 0.130020 1.045370 0.85070322E+01 0.85174077E+02 1.740642 1.733325 -0.950767 2.430526 0.996559 3.578265 10.259620 0.461917 1.324382 -0.699858 -0.004254 -0.002553 0.024021 0.024528 0.002446 -0.000457 0.002631 0.009714 0.012836 -0.008149 0.003283 0.004866 1.745709 1.610954 0.010787 -0.020476 1.539619 -0.103235 2.086555 -0.000003 40 H 7.840151 9.172750 8.959866 0.143944 0.879136 0.62112953E+01 0.58662165E+02 1.652444 1.552973 -1.310988 2.251209 0.993533 3.897119 11.594608 0.445403 1.456052 -0.669767 0.006060 -0.019536 -0.012689 0.024071 0.000193 -0.000703 -0.003224 0.010037 0.014265 -0.008198 0.002469 0.005730 1.727001 1.543692 -0.220055 0.010957 2.311168 0.188770 1.326143 -0.000002 41 H 5.749845 10.147057 9.467925 0.069206 1.160286 0.96109788E+01 0.98390648E+02 1.802948 1.786803 -0.815439 2.465112 0.997537 3.735683 10.542141 0.480289 1.245711 -0.716555 -0.021317 -0.012196 0.027813 0.037104 -0.000549 -0.002077 -0.001898 0.008327 -0.001065 -0.004995 -0.000135 0.005130 1.836144 1.911279 -0.002075 -0.121126 1.833633 -0.044640 1.763521 -0.000004 42 H 4.873770 11.832292 10.346376 0.131706 0.961240 0.70449176E+01 0.66950439E+02 1.611503 1.556986 -0.815678 2.507863 0.999494 3.260934 8.961197 0.499463 1.290402 -0.707960 -0.020891 -0.020187 0.024096 0.037744 0.000558 -0.008361 -0.006880 -0.007439 0.012571 -0.011323 -0.001295 0.012618 1.625558 1.484257 0.040316 -0.275768 1.616286 -0.206250 1.776131 -0.000003 43 H 4.383986 14.103697 10.279181 0.102048 1.139884 0.80819575E+01 0.80122985E+02 1.839752 1.686685 -1.243554 2.279293 0.995982 3.766224 10.849018 0.468040 1.320027 -0.698379 -0.033406 0.012783 0.034683 0.049822 -0.003708 -0.007804 -0.000482 -0.012066 0.043779 -0.016279 -0.000359 0.016639 1.934650 1.905536 -0.325015 -0.544497 1.911116 0.371961 1.987299 -0.000002 44 H 7.220400 12.238254 7.076770 0.137514 0.996759 0.74106656E+01 0.70884419E+02 1.614945 1.570665 -0.802089 2.515037 0.999779 3.182557 8.599169 0.512946 1.248364 -0.718263 0.020028 -0.015805 -0.025791 0.036278 -0.002580 -0.015867 -0.003241 -0.014836 0.000002 -0.020586 0.007820 0.012766 1.618282 1.691931 -0.216301 -0.247507 1.571035 0.148673 1.591879 -0.000003 45 H 6.725803 14.517579 7.042353 0.102977 1.150808 0.84195128E+01 0.82409009E+02 1.723088 1.630748 -0.749945 2.525764 0.999742 3.229916 8.575300 0.528324 1.184453 -0.734265 0.019011 0.023472 -0.040856 0.050809 -0.001555 -0.018631 -0.005143 -0.009142 0.015342 -0.021407 0.002172 0.019235 1.745965 1.561190 0.240486 -0.227684 1.900964 -0.375966 1.775740 -0.000002 46 H 3.623437 12.711546 12.486779 0.131655 1.023808 0.78602484E+01 0.77028652E+02 1.696342 1.653176 -1.069517 2.384108 0.997017 3.482418 9.824386 0.479355 1.303867 -0.703774 0.033419 0.004503 -0.004370 0.034003 0.000410 -0.006653 -0.004437 0.018206 0.002729 -0.011398 -0.001384 0.012782 1.701363 2.017189 0.036042 -0.162641 1.345908 -0.013149 1.740992 -0.000002 47 H 1.245519 12.854127 14.015873 0.125102 1.043739 0.82215658E+01 0.82090632E+02 1.752316 1.716664 -1.378609 2.226213 0.994290 3.799566 11.087017 0.456373 1.344149 -0.693244 -0.029565 0.005357 -0.002052 0.030117 -0.007027 0.003660 -0.003729 0.017091 -0.003728 -0.011030 -0.002206 0.013236 1.753760 2.106541 -0.081649 -0.211351 1.435758 -0.006524 1.718981 -0.000002 48 H 7.536894 16.359258 10.279181 0.101842 1.225615 0.89968770E+01 0.89876220E+02 1.819515 1.700945 -0.952616 2.430867 0.997865 3.378371 9.175585 0.508432 1.205924 -0.728179 -0.004375 -0.036545 0.036270 0.051674 0.002001 0.010015 -0.019753 -0.004175 -0.000265 -0.022540 0.000416 0.022124 1.861174 1.645915 0.290316 -0.143444 2.228315 -0.440421 1.709291 -0.000002 49 H 9.515284 17.553379 10.554516 0.130973 1.057220 0.78925358E+01 0.76224847E+02 1.638170 1.587179 -0.899129 2.462191 0.999128 3.201977 8.521665 0.529858 1.196924 -0.730308 0.020738 -0.007233 0.027322 0.035055 0.006711 0.008923 -0.011638 -0.002660 0.002714 -0.018218 0.005426 0.012792 1.636614 1.808450 -0.092080 0.302318 1.441547 -0.172100 1.659847 -0.000003 50 H 8.384088 0.279222 7.661857 0.138055 0.982984 0.71704101E+01 0.69115992E+02 1.686923 1.608732 -1.078239 2.379139 0.997728 3.500032 10.000563 0.469480 1.353489 -0.692765 0.008487 0.029793 -0.019719 0.036722 0.004919 0.001362 -0.012920 0.016430 0.004062 -0.018566 0.007463 0.011103 1.716675 1.554474 0.184819 -0.005909 2.038081 -0.368988 1.557472 -0.000002 51 H 6.430970 18.868298 7.365217 0.106275 1.209663 0.89688092E+01 0.90662572E+02 1.886294 1.760839 -1.047951 2.387922 0.996847 3.576779 10.183269 0.467388 1.296390 -0.706163 -0.026945 0.016257 -0.039392 0.050419 0.005411 0.011720 -0.012307 0.001078 0.019301 -0.019703 0.002215 0.017487 1.935386 2.224688 -0.188439 0.543353 1.651373 -0.208268 1.930097 -0.000002 52 H 10.540581 19.694083 10.220180 0.130020 1.045371 0.85070362E+01 0.85174126E+02 1.740642 1.733325 -0.950768 2.430526 0.996559 3.578266 10.259623 0.461917 1.324382 -0.699858 0.004254 0.002553 0.024021 0.024528 0.002446 0.000457 -0.002631 0.009714 0.012835 -0.008149 0.003283 0.004866 1.745709 1.610954 0.010787 0.020476 1.539619 0.103234 2.086555 -0.000002 53 H 10.210849 0.728750 8.959866 0.143944 0.879137 0.62112998E+01 0.58662216E+02 1.652445 1.552973 -1.310988 2.251209 0.993533 3.897120 11.594610 0.445403 1.456051 -0.669767 -0.006060 0.019536 -0.012689 0.024071 0.000193 0.000703 0.003224 0.010037 0.014265 -0.008198 0.002469 0.005730 1.727001 1.543692 -0.220055 -0.010957 2.311169 -0.188770 1.326143 -0.000002 54 H 0.267155 19.557443 9.467925 0.069206 1.160285 0.96109735E+01 0.98390587E+02 1.802948 1.786803 -0.815439 2.465112 0.997537 3.735682 10.542140 0.480289 1.245711 -0.716555 0.021317 0.012196 0.027813 0.037104 -0.000549 0.002077 0.001898 0.008327 -0.001064 -0.004995 -0.000135 0.005130 1.836144 1.911280 -0.002075 0.121126 1.833633 0.044640 1.763521 -0.000004 55 H 1.143230 17.872207 10.346376 0.131706 0.961240 0.70449192E+01 0.66950460E+02 1.611503 1.556986 -0.815679 2.507863 0.999494 3.260935 8.961201 0.499463 1.290402 -0.707960 0.020891 0.020187 0.024096 0.037744 0.000558 0.008361 0.006880 -0.007439 0.012570 -0.011323 -0.001295 0.012618 1.625559 1.484258 0.040316 0.275768 1.616286 0.206250 1.776132 -0.000003 56 H 1.633014 15.600803 10.279181 0.102048 1.139885 0.80819643E+01 0.80123063E+02 1.839752 1.686685 -1.243554 2.279293 0.995982 3.766225 10.849019 0.468040 1.320026 -0.698379 0.033406 -0.012783 0.034683 0.049822 -0.003708 0.007804 0.000482 -0.012066 0.043779 -0.016279 -0.000359 0.016639 1.934650 1.905536 -0.325015 0.544497 1.911116 -0.371960 1.987299 -0.000002 57 H 10.830600 17.466246 7.076770 0.137513 0.996760 0.74106720E+01 0.70884503E+02 1.614947 1.570666 -0.802089 2.515037 0.999779 3.182558 8.599176 0.512945 1.248365 -0.718263 -0.020028 0.015805 -0.025791 0.036278 -0.002580 0.015867 0.003241 -0.014836 0.000002 -0.020586 0.007820 0.012766 1.618283 1.691933 -0.216301 0.247508 1.571036 -0.148674 1.591881 -0.000003 58 H 11.325197 15.186921 7.042353 0.102977 1.150809 0.84195166E+01 0.82409050E+02 1.723087 1.630747 -0.749944 2.525764 0.999742 3.229917 8.575301 0.528325 1.184452 -0.734265 -0.019011 -0.023472 -0.040856 0.050809 -0.001555 0.018631 0.005143 -0.009142 0.015342 -0.021407 0.002172 0.019235 1.745965 1.561190 0.240486 0.227684 1.900963 0.375965 1.775740 -0.000002 59 H 2.393563 16.992954 12.486779 0.131655 1.023808 0.78602539E+01 0.77028718E+02 1.696343 1.653176 -1.069517 2.384108 0.997017 3.482419 9.824389 0.479355 1.303867 -0.703774 -0.033419 -0.004503 -0.004370 0.034003 0.000410 0.006653 0.004437 0.018206 0.002729 -0.011398 -0.001384 0.012782 1.701364 2.017190 0.036042 0.162641 1.345908 0.013149 1.740993 -0.000002 60 H 4.771481 16.850373 14.015873 0.125102 1.043739 0.82215652E+01 0.82090622E+02 1.752316 1.716664 -1.378609 2.226213 0.994290 3.799566 11.087016 0.456373 1.344149 -0.693244 0.029565 -0.005357 -0.002052 0.030117 -0.007027 -0.003660 0.003729 0.017091 -0.003728 -0.011030 -0.002206 0.013236 1.753760 2.106541 -0.081649 0.211351 1.435758 0.006524 1.718981 -0.000002 61 H 7.536894 13.345242 2.084681 0.101842 1.225616 0.89968844E+01 0.89876307E+02 1.819515 1.700945 -0.952617 2.430867 0.997865 3.378373 9.175589 0.508433 1.205923 -0.728179 -0.004375 0.036545 0.036270 0.051674 -0.002001 0.010015 0.019753 -0.004175 -0.000265 -0.022540 0.000416 0.022124 1.861174 1.645915 -0.290316 -0.143444 2.228315 0.440421 1.709291 -0.000002 62 H 9.515284 12.151121 2.360016 0.130973 1.057220 0.78925355E+01 0.76224841E+02 1.638170 1.587179 -0.899128 2.462192 0.999128 3.201977 8.521664 0.529858 1.196923 -0.730308 0.020738 0.007233 0.027322 0.035055 -0.006711 0.008923 0.011638 -0.002660 0.002714 -0.018218 0.005426 0.012792 1.636614 1.808450 0.092080 0.302318 1.441546 0.172100 1.659847 -0.000003 63 H 8.384088 9.622278 15.856357 0.138055 0.982982 0.71703993E+01 0.69115860E+02 1.686922 1.608731 -1.078237 2.379140 0.997728 3.500029 10.000551 0.469480 1.353489 -0.692765 0.008487 -0.029793 -0.019719 0.036722 -0.004919 0.001362 0.012920 0.016430 0.004062 -0.018566 0.007463 0.011103 1.716674 1.554473 -0.184819 -0.005909 2.038079 0.368987 1.557470 -0.000002 64 H 6.430970 10.836202 15.559717 0.106275 1.209662 0.89687998E+01 0.90662451E+02 1.886293 1.760838 -1.047950 2.387923 0.996847 3.576777 10.183261 0.467388 1.296390 -0.706163 -0.026945 -0.016257 -0.039392 0.050419 -0.005411 0.011720 0.012307 0.001078 0.019301 -0.019703 0.002215 0.017487 1.935385 2.224686 0.188439 0.543352 1.651372 0.208268 1.930096 -0.000002 65 H 10.540581 10.010416 2.025680 0.130020 1.045370 0.85070322E+01 0.85174077E+02 1.740642 1.733325 -0.950767 2.430526 0.996559 3.578265 10.259620 0.461917 1.324382 -0.699858 0.004254 -0.002553 0.024021 0.024528 -0.002446 0.000457 0.002631 0.009714 0.012835 -0.008149 0.003283 0.004866 1.745709 1.610954 -0.010787 0.020476 1.539619 -0.103235 2.086555 -0.000002 66 H 10.210849 9.172750 0.765366 0.143944 0.879137 0.62112997E+01 0.58662216E+02 1.652445 1.552973 -1.310988 2.251209 0.993533 3.897120 11.594610 0.445403 1.456051 -0.669767 -0.006060 -0.019536 -0.012689 0.024071 -0.000193 0.000703 -0.003224 0.010037 0.014265 -0.008198 0.002469 0.005730 1.727001 1.543692 0.220055 -0.010957 2.311169 0.188770 1.326143 -0.000002 67 H 0.267155 10.147057 1.273425 0.069206 1.160285 0.96109724E+01 0.98390570E+02 1.802948 1.786803 -0.815439 2.465112 0.997537 3.735682 10.542139 0.480289 1.245711 -0.716555 0.021317 -0.012196 0.027813 0.037104 0.000549 0.002077 -0.001898 0.008327 -0.001065 -0.004995 -0.000135 0.005130 1.836144 1.911279 0.002075 0.121126 1.833632 -0.044640 1.763521 -0.000004 68 H 1.143230 11.832292 2.151876 0.131707 0.961239 0.70449135E+01 0.66950387E+02 1.611502 1.556985 -0.815678 2.507864 0.999494 3.260933 8.961192 0.499464 1.290401 -0.707960 0.020891 -0.020187 0.024096 0.037744 -0.000558 0.008361 -0.006880 -0.007439 0.012570 -0.011323 -0.001295 0.012618 1.625557 1.484257 -0.040316 0.275767 1.616285 -0.206250 1.776130 -0.000003 69 H 1.633014 14.103697 2.084681 0.102048 1.139883 0.80819498E+01 0.80122896E+02 1.839752 1.686685 -1.243553 2.279294 0.995982 3.766224 10.849020 0.468040 1.320027 -0.698379 0.033406 0.012783 0.034683 0.049822 0.003708 0.007804 -0.000482 -0.012066 0.043779 -0.016279 -0.000359 0.016639 1.934650 1.905536 0.325015 0.544497 1.911116 0.371960 1.987298 -0.000002 70 H 10.830600 12.238254 15.271270 0.137513 0.996759 0.74106654E+01 0.70884415E+02 1.614946 1.570665 -0.802089 2.515037 0.999779 3.182557 8.599168 0.512946 1.248364 -0.718263 -0.020028 -0.015805 -0.025791 0.036278 0.002580 0.015867 -0.003241 -0.014836 0.000002 -0.020586 0.007820 0.012766 1.618282 1.691931 0.216301 0.247507 1.571035 0.148673 1.591880 -0.000003 71 H 11.325197 14.517579 15.236853 0.102977 1.150808 0.84195053E+01 0.82408913E+02 1.723086 1.630747 -0.749944 2.525764 0.999742 3.229915 8.575295 0.528325 1.184452 -0.734265 -0.019011 0.023472 -0.040856 0.050809 0.001555 0.018631 -0.005143 -0.009142 0.015342 -0.021407 0.002172 0.019235 1.745964 1.561189 -0.240486 0.227683 1.900962 -0.375965 1.775739 -0.000002 72 H 2.393563 12.711546 4.292279 0.131655 1.023809 0.78602631E+01 0.77028830E+02 1.696344 1.653177 -1.069519 2.384107 0.997017 3.482421 9.824396 0.479354 1.303866 -0.703774 -0.033419 0.004503 -0.004370 0.034003 -0.000410 0.006653 -0.004437 0.018206 0.002730 -0.011398 -0.001384 0.012782 1.701364 2.017191 -0.036042 0.162641 1.345909 -0.013149 1.740994 -0.000002 73 H 4.771481 12.854127 5.821373 0.125102 1.043739 0.82215639E+01 0.82090606E+02 1.752316 1.716664 -1.378609 2.226213 0.994290 3.799566 11.087016 0.456373 1.344149 -0.693244 0.029565 0.005357 -0.002052 0.030117 0.007027 -0.003660 -0.003729 0.017091 -0.003728 -0.011030 -0.002206 0.013236 1.753760 2.106541 0.081649 0.211351 1.435758 -0.006524 1.718980 -0.000002 74 H 10.514106 16.359258 2.084681 0.101842 1.225616 0.89968861E+01 0.89876330E+02 1.819516 1.700945 -0.952617 2.430867 0.997865 3.378373 9.175590 0.508433 1.205923 -0.728179 0.004375 -0.036545 0.036270 0.051674 -0.002001 -0.010015 -0.019753 -0.004175 -0.000265 -0.022540 0.000416 0.022124 1.861174 1.645915 -0.290316 0.143444 2.228316 -0.440422 1.709292 -0.000002 75 H 8.535716 17.553379 2.360016 0.130973 1.057220 0.78925358E+01 0.76224847E+02 1.638170 1.587179 -0.899128 2.462192 0.999128 3.201977 8.521665 0.529858 1.196924 -0.730308 -0.020738 -0.007233 0.027322 0.035055 -0.006711 -0.008923 -0.011638 -0.002660 0.002714 -0.018218 0.005426 0.012792 1.636614 1.808450 0.092080 -0.302318 1.441547 -0.172100 1.659847 -0.000003 76 H 9.666912 0.279222 15.856357 0.138055 0.982982 0.71703988E+01 0.69115855E+02 1.686922 1.608731 -1.078237 2.379140 0.997728 3.500029 10.000552 0.469480 1.353489 -0.692765 -0.008487 0.029793 -0.019719 0.036722 -0.004919 -0.001362 -0.012920 0.016430 0.004062 -0.018566 0.007463 0.011103 1.716674 1.554473 -0.184819 0.005909 2.038079 -0.368987 1.557470 -0.000002 77 H 11.620030 18.868298 15.559717 0.106275 1.209663 0.89688052E+01 0.90662521E+02 1.886293 1.760838 -1.047950 2.387923 0.996847 3.576778 10.183265 0.467388 1.296390 -0.706163 0.026945 0.016257 -0.039392 0.050419 -0.005411 -0.011720 -0.012307 0.001078 0.019301 -0.019703 0.002215 0.017487 1.935386 2.224687 0.188439 -0.543353 1.651373 -0.208268 1.930097 -0.000002 78 H 7.510419 19.694083 2.025680 0.130020 1.045371 0.85070358E+01 0.85174123E+02 1.740642 1.733325 -0.950768 2.430525 0.996559 3.578266 10.259624 0.461916 1.324382 -0.699858 -0.004254 0.002553 0.024021 0.024528 -0.002446 -0.000457 -0.002631 0.009714 0.012835 -0.008149 0.003283 0.004866 1.745710 1.610955 -0.010787 -0.020476 1.539619 0.103234 2.086555 -0.000002 79 H 7.840151 0.728750 0.765366 0.143944 0.879137 0.62113033E+01 0.58662257E+02 1.652445 1.552974 -1.310988 2.251209 0.993533 3.897121 11.594614 0.445403 1.456051 -0.669767 0.006060 0.019536 -0.012689 0.024071 -0.000193 -0.000703 0.003224 0.010037 0.014265 -0.008198 0.002469 0.005730 1.727002 1.543693 0.220055 0.010957 2.311170 -0.188771 1.326143 -0.000002 80 H 5.749845 19.557443 1.273425 0.069206 1.160285 0.96109689E+01 0.98390529E+02 1.802948 1.786803 -0.815439 2.465112 0.997537 3.735681 10.542137 0.480289 1.245712 -0.716555 -0.021317 0.012196 0.027813 0.037104 0.000549 -0.002077 0.001898 0.008327 -0.001065 -0.004995 -0.000135 0.005130 1.836144 1.911279 0.002075 -0.121126 1.833632 0.044640 1.763521 -0.000004 81 H 4.873770 17.872207 2.151876 0.131706 0.961239 0.70449112E+01 0.66950359E+02 1.611502 1.556985 -0.815677 2.507864 0.999494 3.260933 8.961191 0.499464 1.290401 -0.707960 -0.020891 0.020187 0.024096 0.037744 -0.000558 -0.008361 0.006880 -0.007439 0.012570 -0.011323 -0.001295 0.012618 1.625557 1.484256 -0.040316 -0.275767 1.616285 0.206250 1.776130 -0.000003 82 H 4.383986 15.600803 2.084681 0.102048 1.139883 0.80819496E+01 0.80122894E+02 1.839751 1.686685 -1.243553 2.279294 0.995982 3.766224 10.849020 0.468040 1.320027 -0.698379 -0.033406 -0.012783 0.034683 0.049822 0.003708 -0.007804 0.000482 -0.012066 0.043779 -0.016279 -0.000359 0.016639 1.934650 1.905536 0.325015 -0.544497 1.911116 -0.371960 1.987297 -0.000002 83 H 7.220400 17.466246 15.271270 0.137513 0.996759 0.74106630E+01 0.70884392E+02 1.614946 1.570665 -0.802089 2.515037 0.999779 3.182556 8.599168 0.512945 1.248365 -0.718263 0.020028 0.015805 -0.025791 0.036278 0.002580 -0.015867 0.003241 -0.014836 0.000002 -0.020586 0.007820 0.012766 1.618282 1.691931 0.216301 -0.247507 1.571035 -0.148673 1.591880 -0.000003 84 H 6.725803 15.186921 15.236853 0.102977 1.150808 0.84195064E+01 0.82408927E+02 1.723086 1.630747 -0.749944 2.525764 0.999742 3.229915 8.575295 0.528325 1.184452 -0.734265 0.019011 -0.023472 -0.040856 0.050809 0.001555 -0.018631 0.005143 -0.009142 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1.886294 1.760839 -1.047952 2.387922 0.996847 3.576780 10.183272 0.467388 1.296390 -0.706163 -0.026945 0.016257 0.039392 0.050419 0.005411 -0.011720 0.012307 0.001078 0.019301 -0.019703 0.002215 0.017487 1.935387 2.224688 -0.188440 -0.543353 1.651374 0.208268 1.930098 -0.000002 91 H 4.523581 9.792583 6.168820 0.130020 1.045371 0.85070363E+01 0.85174126E+02 1.740642 1.733325 -0.950768 2.430526 0.996559 3.578266 10.259623 0.461917 1.324382 -0.699858 0.004254 0.002553 -0.024021 0.024528 0.002446 -0.000457 0.002631 0.009714 0.012836 -0.008149 0.003283 0.004866 1.745710 1.610955 0.010787 -0.020476 1.539619 -0.103234 2.086555 -0.000002 92 H 4.193849 10.630250 7.429134 0.143944 0.879137 0.62113034E+01 0.58662259E+02 1.652445 1.552974 -1.310988 2.251209 0.993533 3.897121 11.594614 0.445403 1.456051 -0.669767 -0.006060 0.019536 0.012689 0.024071 0.000193 -0.000703 -0.003224 0.010037 0.014265 -0.008198 0.002469 0.005730 1.727002 1.543693 -0.220055 0.010957 2.311170 0.188771 1.326143 -0.000002 93 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-0.004503 0.004370 0.034003 0.000410 -0.006653 -0.004437 0.018206 0.002730 -0.011398 -0.001384 0.012782 1.701363 2.017189 0.036042 -0.162641 1.345908 -0.013149 1.740992 -0.000002 99 H 10.788481 6.948873 2.373127 0.125102 1.043739 0.82215672E+01 0.82090644E+02 1.752316 1.716664 -1.378609 2.226213 0.994290 3.799566 11.087015 0.456373 1.344149 -0.693244 0.029565 -0.005357 0.002052 0.030117 -0.007027 0.003660 -0.003729 0.017091 -0.003728 -0.011030 -0.002206 0.013236 1.753760 2.106541 -0.081649 -0.211351 1.435758 -0.006524 1.718981 -0.000002 100 H 4.497106 3.443742 6.109819 0.101842 1.225616 0.89968825E+01 0.89876287E+02 1.819516 1.700945 -0.952617 2.430867 0.997865 3.378372 9.175588 0.508432 1.205923 -0.728179 0.004375 0.036545 -0.036270 0.051674 0.002001 0.010015 -0.019753 -0.004175 -0.000265 -0.022540 0.000416 0.022124 1.861174 1.645915 0.290316 -0.143444 2.228316 -0.440422 1.709292 -0.000002 101 H 2.518716 2.249621 5.834484 0.130973 1.057218 0.78925237E+01 0.76224699E+02 1.638169 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1.493419 0.108916 6.168820 0.130020 1.045370 0.85070273E+01 0.85174012E+02 1.740641 1.733324 -0.950767 2.430526 0.996559 3.578264 10.259615 0.461917 1.324382 -0.699858 -0.004254 -0.002553 -0.024021 0.024528 0.002446 0.000457 -0.002631 0.009714 0.012836 -0.008149 0.003283 0.004866 1.745708 1.610953 0.010787 0.020476 1.539619 0.103235 2.086554 -0.000002 105 H 1.823151 19.074250 7.429134 0.143944 0.879138 0.62113054E+01 0.58662279E+02 1.652445 1.552974 -1.310988 2.251209 0.993533 3.897121 11.594612 0.445403 1.456051 -0.669767 0.006060 -0.019536 0.012689 0.024071 0.000193 0.000703 0.003224 0.010037 0.014265 -0.008198 0.002469 0.005730 1.727002 1.543693 -0.220055 -0.010957 2.311169 -0.188771 1.326143 -0.000002 106 H 11.766845 0.245557 6.921075 0.069206 1.160285 0.96109666E+01 0.98390496E+02 1.802947 1.786802 -0.815439 2.465112 0.997537 3.735682 10.542138 0.480289 1.245711 -0.716555 -0.021317 -0.012196 -0.027813 0.037104 -0.000549 0.002077 0.001898 0.008327 -0.001065 -0.004995 -0.000135 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0.025791 0.036278 -0.002580 0.015867 0.003241 -0.014836 0.000002 -0.020586 0.007820 0.012766 1.618281 1.691930 -0.216300 0.247507 1.571034 -0.148673 1.591879 -0.000002 110 H 0.708803 4.616079 9.346647 0.102977 1.150808 0.84195043E+01 0.82408896E+02 1.723086 1.630746 -0.749944 2.525764 0.999742 3.229915 8.575293 0.528325 1.184452 -0.734265 0.019011 0.023472 0.040856 0.050809 -0.001555 0.018631 0.005143 -0.009142 0.015342 -0.021407 0.002172 0.019235 1.745963 1.561189 0.240486 0.227683 1.900962 0.375965 1.775739 -0.000002 111 H 9.640437 2.810046 3.902221 0.131655 1.023808 0.78602488E+01 0.77028655E+02 1.696342 1.653176 -1.069516 2.384108 0.997017 3.482418 9.824385 0.479355 1.303866 -0.703774 0.033419 0.004503 0.004370 0.034003 0.000410 0.006653 0.004437 0.018206 0.002730 -0.011398 -0.001384 0.012782 1.701363 2.017189 0.036042 0.162641 1.345908 0.013149 1.740992 -0.000002 112 H 7.262519 2.952627 2.373127 0.125102 1.043739 0.82215690E+01 0.82090670E+02 1.752316 1.716665 -1.378610 2.226213 0.994290 3.799567 11.087020 0.456373 1.344149 -0.693244 -0.029565 0.005357 0.002052 0.030117 -0.007027 -0.003660 0.003729 0.017091 -0.003728 -0.011030 -0.002206 0.013236 1.753760 2.106542 -0.081649 0.211351 1.435758 0.006524 1.718981 -0.000002 113 C 4.327426 7.205916 14.828767 0.083875 27.592620 0.36250665E+03 0.81573662E+04 8.006720 6.408535 0.048772 2.015316 0.999715 26.850220 75.924578 0.640677 0.424847 -1.057146 0.036492 0.043081 0.011140 0.057547 0.025012 -0.000464 0.018273 -0.036089 0.068818 -0.043534 0.005689 0.037846 8.841440 11.579918 -3.157432 1.080271 8.673474 1.777254 6.270929 0.000071 114 C 3.137264 7.919220 14.671433 -0.203034 32.101241 0.44291020E+03 0.10446066E+05 8.736418 7.002846 0.194458 2.035168 0.999582 29.604473 84.838703 0.625467 0.415207 -1.066532 0.016039 0.006134 -0.027370 0.032311 0.006195 0.013681 0.002316 0.013248 0.019506 -0.013149 -0.006723 0.019872 9.699344 12.782634 -4.091019 0.344356 9.674428 2.167312 6.640971 -0.000071 115 C 2.872516 9.022049 15.466299 0.228913 28.799862 0.35211169E+03 0.78562877E+04 8.442117 6.436054 0.038434 2.051006 0.999300 24.532706 68.797639 0.622270 0.441154 -1.048537 -0.024259 0.037784 -0.018411 0.048529 -0.010627 -0.014166 -0.019203 -0.003435 0.001226 -0.029485 0.008964 0.020521 9.877021 14.458699 -3.669286 1.239545 9.094125 1.783373 6.078241 0.000080 116 C 3.809964 9.426228 0.013111 -0.185105 32.608555 0.44045969E+03 0.10390238E+05 8.897907 7.020558 0.236053 2.061223 0.999255 29.210229 84.149011 0.618754 0.419632 -1.062034 0.014346 0.014079 -0.006505 0.021127 -0.012719 -0.022152 -0.004939 0.008343 0.021759 -0.027205 0.000237 0.026968 10.083836 14.278748 -2.805892 2.675603 9.313445 1.528021 6.659315 -0.000076 117 C 4.991703 8.707379 0.178640 0.078911 27.479929 0.34878277E+03 0.77890615E+04 8.014648 6.299375 0.209976 2.076183 0.999748 26.586372 75.394032 0.642843 0.426649 -1.053875 -0.004162 -0.029288 -0.040026 0.049772 0.016123 -0.002902 -0.000656 -0.025591 0.103583 -0.037922 0.003210 0.034712 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18.468087 0.19855519E+03 0.39193864E+04 6.588862 5.088706 -0.079406 2.051818 0.999807 21.308565 60.142225 0.634460 0.489063 -1.000900 -0.030349 0.003634 -0.022312 0.037843 -0.035428 -0.022534 0.046591 -0.105808 -0.094947 -0.057436 -0.042060 0.099497 7.547591 7.737269 1.306297 1.592681 4.806016 -1.259674 10.099488 -0.000010 225 C 4.327426 2.695584 6.634267 0.083875 27.592619 0.36250662E+03 0.81573655E+04 8.006720 6.408535 0.048772 2.015316 0.999715 26.850220 75.924582 0.640677 0.424847 -1.057146 0.036492 -0.043081 0.011140 0.057547 -0.025011 -0.000465 -0.018273 -0.036089 0.068818 -0.043534 0.005689 0.037846 8.841440 11.579918 3.157432 1.080271 8.673474 -1.777254 6.270929 0.000072 226 C 3.137264 1.982280 6.476933 -0.203035 32.101249 0.44291032E+03 0.10446069E+05 8.736420 7.002848 0.194458 2.035168 0.999582 29.604477 84.838719 0.625467 0.415207 -1.066532 0.016039 -0.006134 -0.027370 0.032311 -0.006194 0.013681 -0.002316 0.013248 0.019506 -0.013149 -0.006723 0.019872 9.699346 12.782637 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39.493774 0.54537932E+03 0.13156550E+05 9.234804 7.252946 0.350764 2.181437 0.994812 26.993421 71.059370 0.701942 0.361711 -1.136944 0.023092 -0.040206 0.011816 0.047847 0.045031 0.005800 -0.022131 -0.020115 0.060227 -0.060468 0.015663 0.044805 10.930949 7.051442 -0.311555 -0.029911 7.902906 -4.469839 17.838499 0.000003 274 O 5.154162 11.707534 3.364826 -0.660031 31.357550 0.53476874E+03 0.12775941E+05 7.577632 6.955008 0.884318 2.275441 0.999723 29.314206 75.601117 0.755821 0.339204 -1.160908 -0.011454 0.019583 -0.017928 0.028916 -0.036342 0.014247 0.042108 0.016714 -0.309413 -0.117508 0.027314 0.090195 7.747040 8.814217 -3.028492 -0.678536 7.280467 -0.282355 7.146434 -0.000015 275 O 3.453758 12.194489 7.857378 -0.576226 37.200808 0.61852627E+03 0.15339816E+05 8.829028 7.717998 0.255828 2.147139 0.993427 27.379745 72.181316 0.683851 0.361146 -1.141708 -0.003456 -0.002142 -0.016710 0.017198 -0.012108 0.059844 0.000054 -0.144579 0.051681 -0.109918 0.044246 0.065672 9.757699 8.571098 -1.965213 2.511157 8.962436 -2.145432 11.739564 0.000011 276 O 1.870084 12.987401 6.784718 -0.594423 32.368658 0.49796447E+03 0.11755524E+05 7.987024 6.844271 0.615207 2.238198 0.998718 27.749353 72.521897 0.735487 0.352766 -1.142832 0.048261 -0.031200 0.023199 0.061973 -0.000293 -0.047618 0.057779 0.023848 -0.101373 -0.088622 0.017586 0.071035 8.679565 12.021408 -2.467722 -2.590493 6.284931 0.484543 7.732355 0.000004 277 O 2.111967 16.625807 2.275449 -0.547354 39.493763 0.54537913E+03 0.13156544E+05 9.234802 7.252944 0.350764 2.181437 0.994812 26.993417 71.059356 0.701942 0.361711 -1.136944 -0.023092 0.040206 0.011816 0.047847 0.045031 -0.005800 0.022131 -0.020115 0.060227 -0.060468 0.015663 0.044805 10.930947 7.051441 -0.311555 0.029910 7.902904 4.469838 17.838496 0.000002 278 O 0.862838 17.996966 3.364826 -0.660031 31.357557 0.53476888E+03 0.12775945E+05 7.577632 6.955008 0.884320 2.275441 0.999723 29.314215 75.601140 0.755821 0.339204 -1.160908 0.011454 -0.019583 -0.017928 0.028916 -0.036342 -0.014247 -0.042108 0.016714 -0.309412 -0.117508 0.027313 0.090195 7.747040 8.814218 -3.028492 0.678536 7.280467 0.282355 7.146434 -0.000017 279 O 2.563242 17.510011 7.857378 -0.576227 37.200849 0.61852712E+03 0.15339843E+05 8.829036 7.718004 0.255826 2.147138 0.993427 27.379761 72.181384 0.683851 0.361146 -1.141708 0.003456 0.002143 -0.016710 0.017198 -0.012108 -0.059844 -0.000054 -0.144579 0.051681 -0.109918 0.044246 0.065672 9.757708 8.571107 -1.965215 -2.511160 8.962444 2.145434 11.739575 0.000013 280 O 4.146916 16.717099 6.784718 -0.594425 32.368738 0.49796597E+03 0.11755569E+05 7.987039 6.844283 0.615205 2.238197 0.998718 27.749389 72.522033 0.735486 0.352767 -1.142832 -0.048261 0.031200 0.023198 0.061973 -0.000293 0.047618 -0.057779 0.023848 -0.101374 -0.088621 0.017586 0.071035 8.679582 12.021431 -2.467727 2.590500 6.284942 -0.484544 7.732372 0.000005 281 O 9.922033 6.724307 5.919051 -0.547355 39.493779 0.54537943E+03 0.13156553E+05 9.234805 7.252947 0.350764 2.181437 0.994812 26.993424 71.059382 0.701942 0.361711 -1.136944 0.023092 0.040206 -0.011816 0.047847 -0.045031 -0.005800 -0.022131 -0.020115 0.060227 -0.060468 0.015663 0.044805 10.930950 7.051443 0.311555 0.029911 7.902906 -4.469839 17.838501 0.000002 282 O 11.171162 8.095466 4.829674 -0.660031 31.357548 0.53476869E+03 0.12775939E+05 7.577631 6.955007 0.884318 2.275441 0.999723 29.314209 75.601121 0.755821 0.339204 -1.160908 -0.011454 -0.019583 0.017928 0.028916 0.036342 -0.014247 0.042108 0.016714 -0.309413 -0.117508 0.027314 0.090195 7.747038 8.814216 3.028491 0.678535 7.280466 -0.282355 7.146433 -0.000013 283 O 9.470758 7.608511 0.337122 -0.576227 37.200878 0.61852775E+03 0.15339863E+05 8.829041 7.718009 0.255825 2.147137 0.993427 27.379773 72.181431 0.683851 0.361146 -1.141708 -0.003456 0.002143 0.016710 0.017198 0.012108 -0.059844 0.000054 -0.144580 0.051681 -0.109919 0.044246 0.065672 9.757714 8.571112 1.965217 -2.511162 8.962449 -2.145435 11.739581 0.000010 284 O 7.887084 6.815599 1.409782 -0.594426 32.368780 0.49796678E+03 0.11755593E+05 7.987046 6.844289 0.615203 2.238196 0.998718 27.749409 72.522107 0.735486 0.352767 -1.142832 0.048260 0.031200 -0.023198 0.061973 0.000293 0.047617 0.057779 0.023848 -0.101374 -0.088621 0.017587 0.071035 8.679590 12.021442 2.467730 2.590504 6.284948 0.484544 7.732380 0.000004 285 O 8.128967 3.177193 5.919051 -0.547355 39.493794 0.54537961E+03 0.13156559E+05 9.234808 7.252948 0.350763 2.181436 0.994812 26.993428 71.059400 0.701942 0.361711 -1.136944 -0.023092 -0.040206 -0.011816 0.047847 -0.045031 0.005800 0.022131 -0.020115 0.060227 -0.060468 0.015663 0.044805 10.930954 7.051445 0.311556 -0.029911 7.902909 4.469841 17.838508 0.000001 286 O 6.879838 1.806034 4.829674 -0.660030 31.357613 0.53477011E+03 0.12775981E+05 7.577639 6.955014 0.884320 2.275440 0.999723 29.314253 75.601259 0.755821 0.339203 -1.160908 0.011455 0.019584 0.017928 0.028916 0.036342 0.014247 -0.042108 0.016714 -0.309413 -0.117508 0.027314 0.090195 7.747047 8.814226 3.028495 -0.678537 7.280474 0.282356 7.146442 -0.000016 287 O 8.580242 2.292989 0.337122 -0.576227 37.200856 0.61852728E+03 0.15339848E+05 8.829037 7.718006 0.255825 2.147138 0.993427 27.379763 72.181396 0.683851 0.361146 -1.141708 0.003456 -0.002143 0.016710 0.017198 0.012108 0.059844 -0.000054 -0.144580 0.051681 -0.109918 0.044246 0.065672 9.757711 8.571108 1.965216 2.511160 8.962446 2.145434 11.739577 0.000012 288 O 10.163916 3.085901 1.409782 -0.594425 32.368745 0.49796611E+03 0.11755573E+05 7.987040 6.844284 0.615204 2.238196 0.998718 27.749392 72.522045 0.735486 0.352767 -1.142832 -0.048260 -0.031200 -0.023198 0.061973 0.000293 -0.047618 -0.057779 0.023848 -0.101374 -0.088621 0.017587 0.071035 8.679583 12.021433 2.467728 -2.590501 6.284943 -0.484544 7.732373 0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000000 The total net atomic charge of the unit cell is 0.000014 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= 40280 The rms potential error without charges in kcal/mol is= 8.32598 The rms potential error with partial charges in kcal/mol is= 1.90884 The RRMSE value at monopole order= 0.22926 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.89493 The RRMSE value at monopole order with cloud penetration is= 0.22759 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.39015 The RRMSE value at dipole order= 0.04686 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.38794 The RRMSE value at dipole order with cloud penetration= 0.04659 ****************************************************** 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.