100 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.790700 0.000000 0.000000 }, { 0.000000 22.245000 0.000000 }, { 0.000000 0.000000 7.738700 }] Ni 6.448788 17.511931 5.738633 0.809602 Ni 0.341912 4.733069 5.738633 0.809604 Ni 3.053438 15.855569 2.000067 0.809599 Ni 3.737262 6.389431 2.000067 0.809600 H 1.096019 15.549255 5.081230 0.319446 H 0.653265 15.309009 6.455624 0.313992 H 5.647825 13.687349 6.806187 0.137343 H 4.380002 13.940942 5.930940 0.148902 H 6.408384 13.974309 4.694295 0.071922 H 3.593638 18.450003 6.004457 0.095833 H 2.327173 20.331930 6.053985 0.132457 H 5.505220 0.100103 4.739180 0.123819 H 6.652170 20.387543 4.719059 0.093722 H 5.694681 6.695745 5.081230 0.319446 H 6.137435 6.935991 6.455624 0.313993 H 1.142875 8.557651 6.806187 0.137344 H 2.410699 8.304059 5.930940 0.148903 H 0.382316 8.270691 4.694295 0.071923 H 3.197062 3.794997 6.004457 0.095832 H 4.463527 1.913070 6.053985 0.132456 H 1.285480 22.144898 4.739180 0.123819 H 0.138530 1.857458 4.719059 0.093721 H 4.491369 17.818245 2.657470 0.319446 H 4.048615 18.058491 1.283076 0.313993 H 2.252475 19.680152 0.932513 0.137343 H 0.984652 19.426559 1.807760 0.148903 H 3.013034 19.393191 3.044405 0.071922 H 0.198288 14.917497 1.734243 0.095833 H 5.722523 13.035570 1.684715 0.132456 H 2.109870 11.022398 2.999520 0.123819 H 3.256820 12.979958 3.019641 0.093722 H 2.299331 4.426755 2.657470 0.319446 H 2.742085 4.186509 1.283076 0.313993 H 4.538225 2.564848 0.932513 0.137344 H 5.806049 2.818442 1.807760 0.148903 H 3.777666 2.851809 3.044405 0.071923 H 6.592412 7.327503 1.734243 0.095832 H 1.068177 9.209430 1.684715 0.132456 H 4.680830 11.222603 2.999520 0.123819 H 3.533880 9.265043 3.019641 0.093722 C 4.723611 15.462722 7.265865 0.669910 C 5.173834 14.362707 6.294659 -0.392384 C 6.055946 14.775129 5.135401 0.069747 C 5.234272 15.592633 4.127049 0.587512 C 4.013304 19.268397 5.865161 0.110409 C 3.237806 20.396663 5.875221 -0.199686 C 3.795322 21.611907 5.623713 0.102792 C 5.119509 21.575425 5.092065 -0.202405 C 5.807407 20.412012 5.107542 0.069701 C 2.067089 6.782278 7.265865 0.669910 C 1.616866 7.882293 6.294659 -0.392384 C 0.734754 7.469871 5.135401 0.069748 C 1.556428 6.652367 4.127049 0.587512 C 2.777396 2.976603 5.865161 0.110408 C 3.552894 1.848337 5.875221 -0.199687 C 2.995378 0.633093 5.623713 0.102792 C 1.671191 0.669575 5.092065 -0.202404 C 0.983293 1.832988 5.107542 0.069700 C 1.328261 17.904778 0.472835 0.669910 C 1.778484 19.004793 1.444041 -0.392384 C 2.660596 18.592371 2.603299 0.069747 C 1.838922 17.774867 3.611651 0.587512 C 0.617954 14.099103 1.873539 0.110408 C 6.633156 12.970837 1.863479 -0.199686 C 0.399972 11.755593 2.114987 0.102792 C 1.724159 11.792075 2.646635 -0.202405 C 2.412057 12.955488 2.631158 0.069700 C 5.462439 4.340222 0.472835 0.669910 C 5.012216 3.240207 1.444041 -0.392384 C 4.130104 3.652629 2.603299 0.069747 C 4.951778 4.470133 3.611651 0.587512 C 6.172746 8.145897 1.873539 0.110408 C 0.157544 9.274163 1.863479 -0.199687 C 6.390728 10.489407 2.114987 0.102792 C 5.066541 10.452926 2.646635 -0.202404 C 4.378643 9.289512 2.631158 0.069700 N 0.393861 15.593300 5.641512 -0.655557 N 5.309648 19.268174 5.672467 -0.187715 N 6.396839 6.651700 5.641512 -0.655558 N 1.481052 2.976826 5.672467 -0.187716 N 3.789211 17.774200 2.097188 -0.655556 N 1.914298 14.099326 2.066233 -0.187714 N 3.001489 4.470800 2.097188 -0.655557 N 4.876402 8.145674 2.066233 -0.187715 O 5.397927 16.837018 4.149491 -0.534338 O 4.473034 14.971107 3.358596 -0.550529 O 4.996597 16.670181 7.063111 -0.560688 O 4.071704 15.008257 0.499146 -0.573807 O 1.392773 5.407982 4.149491 -0.534338 O 2.317666 7.273893 3.358596 -0.550529 O 1.794103 5.574819 7.063111 -0.560688 O 2.718996 7.236743 0.499146 -0.573807 O 2.002577 16.530482 3.589209 -0.534337 O 1.077684 18.396393 4.380104 -0.550530 O 1.601247 16.697319 0.675589 -0.560687 O 0.676354 18.359243 7.239554 -0.573808 O 4.788123 5.714518 3.589209 -0.534337 O 5.713016 3.848607 4.380104 -0.550530 O 5.189453 5.547681 0.675589 -0.560687 O 6.114346 3.885757 7.239554 -0.573808 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 Ni 6.448788 17.511931 5.738633 0.809602 84.115173 0.17111876E+04 0.52589321E+05 15.318778 13.280201 0.748846 2.135129 0.991663 44.607212 114.896358 0.515660 0.386494 -1.168253 0.011070 0.010325 0.006281 0.016389 0.090707 -0.027336 0.008874 0.018864 0.113617 -0.114236 0.036357 0.077880 17.238285 17.268615 1.035935 1.377069 15.987967 1.487503 18.458272 1.774262 2 Ni 0.341912 4.733069 5.738633 0.809604 84.115225 0.17111887E+04 0.52589357E+05 15.318773 13.280197 0.748861 2.135133 0.991662 44.607216 114.896312 0.515660 0.386494 -1.168254 -0.011070 -0.010325 0.006281 0.016389 0.090708 0.027336 -0.008874 0.018864 0.113617 -0.114237 0.036357 0.077880 17.238279 17.268610 1.035932 -1.377068 15.987965 -1.487502 18.458264 1.774282 3 Ni 3.053438 15.855569 2.000067 0.809599 84.115128 0.17111867E+04 0.52589303E+05 15.318790 13.280212 0.748840 2.135127 0.991663 44.607238 114.896537 0.515658 0.386495 -1.168252 0.011071 -0.010325 -0.006281 0.016390 -0.090707 0.027337 0.008874 0.018865 0.113617 -0.114236 0.036356 0.077880 17.238299 17.268630 -1.035936 -1.377069 15.987979 1.487504 18.458287 1.774272 4 Ni 3.737262 6.389431 2.000067 0.809600 84.114891 0.17111809E+04 0.52589088E+05 15.318779 13.280203 0.748824 2.135122 0.991663 44.607150 114.896343 0.515658 0.386496 -1.168251 -0.011070 0.010326 -0.006281 0.016390 -0.090707 -0.027337 -0.008873 0.018865 0.113616 -0.114236 0.036356 0.077880 17.238285 17.268617 -1.035933 1.377068 15.987966 -1.487502 18.458273 1.774288 5 H 1.096019 15.549255 5.081230 0.319446 0.524742 0.33210621E+01 0.26884517E+02 1.203257 1.168700 -0.998378 2.519350 0.999954 2.619285 7.270596 0.490592 1.542270 -0.658646 0.017564 -0.002696 -0.011307 0.021062 -0.000950 0.009157 0.008295 0.018915 0.000091 -0.015594 0.000011 0.015583 1.221858 1.355330 0.082473 -0.272979 1.012830 -0.056664 1.297413 0.000758 6 H 0.653265 15.309009 6.455624 0.313992 0.563612 0.37129677E+01 0.30864429E+02 1.257878 1.233371 -1.092700 2.477809 0.999808 2.657681 7.441983 0.479591 1.536377 -0.660187 0.005594 -0.008960 0.023283 0.025567 0.004058 -0.000691 -0.009654 0.019211 0.003758 -0.016131 0.005163 0.010968 1.271173 1.172068 0.020700 0.131213 1.056065 -0.085446 1.585385 0.001000 7 H 5.647825 13.687349 6.806187 0.137343 1.045799 0.80650144E+01 0.78855601E+02 1.667354 1.630639 -0.943511 2.429231 0.998084 3.387151 9.277153 0.506684 1.236350 -0.719427 0.012664 -0.014541 0.010186 0.021808 -0.004034 -0.002912 -0.002162 -0.000078 -0.006261 -0.006168 0.001043 0.005125 1.673482 1.543157 -0.254313 0.216295 1.697044 -0.332274 1.780244 -0.000094 8 H 4.380002 13.940942 5.930940 0.148902 1.022082 0.79186930E+01 0.76791050E+02 1.624895 1.603982 -0.895099 2.460794 0.998887 3.247016 8.752067 0.518409 1.218363 -0.724703 -0.022300 -0.008035 -0.011212 0.026222 0.003061 0.000801 0.002454 0.012521 -0.014169 -0.006933 -0.002526 0.009459 1.617831 1.831622 0.219025 0.234404 1.442084 0.121169 1.579788 0.000011 9 H 6.408384 13.974309 4.694295 0.071922 1.182341 0.93706624E+01 0.95244659E+02 1.814212 1.759517 -0.823986 2.461131 0.997566 3.714453 10.415940 0.486394 1.238933 -0.718139 0.020244 -0.036407 -0.014244 0.044025 -0.000270 -0.002899 0.003166 -0.000966 -0.024138 -0.009390 0.003620 0.005769 1.837291 1.627989 -0.264413 -0.218510 2.019869 0.435250 1.864015 0.001524 10 H 3.593638 18.450003 6.004457 0.095833 0.987305 0.70566942E+01 0.67953880E+02 1.706622 1.604053 -1.146602 2.334099 0.995609 3.700269 10.672529 0.465185 1.367311 -0.688920 -0.025474 -0.043294 0.001665 0.050261 0.010586 -0.003453 0.000480 -0.004243 -0.041099 -0.014631 -0.003122 0.017752 1.761942 1.619269 0.316253 -0.068192 2.204728 -0.172589 1.461828 0.000179 11 H 2.327173 20.331930 6.053985 0.132457 1.029991 0.75631448E+01 0.74319153E+02 1.776372 1.678676 -1.329634 2.262548 0.993679 3.715100 10.927311 0.446113 1.397213 -0.683219 -0.035620 -0.003656 0.004444 0.036082 -0.002927 -0.005090 -0.000386 0.006308 -0.042003 -0.015079 0.002950 0.012129 1.810083 2.306261 0.086321 -0.169752 1.643850 -0.081925 1.480137 0.000319 12 H 5.505220 0.100103 4.739180 0.123819 1.060410 0.74479289E+01 0.71908985E+02 1.721203 1.597608 -1.068799 2.380639 0.996617 3.468935 9.668679 0.493654 1.285098 -0.707336 0.015404 0.030119 -0.015220 0.037095 0.000199 -0.013263 -0.007302 -0.003666 -0.020627 -0.018036 0.004108 0.013928 1.777420 1.698523 0.339928 -0.144444 2.257085 -0.248151 1.376652 0.000282 13 H 6.652170 20.387543 4.719059 0.093722 1.134292 0.79130026E+01 0.77681342E+02 1.801071 1.643678 -1.206375 2.294568 0.995715 3.705575 10.465694 0.487312 1.280335 -0.706931 0.036913 -0.001789 -0.020564 0.042292 0.004897 -0.007427 -0.012842 0.002731 -0.009597 -0.014812 -0.002032 0.016843 1.878083 2.492905 -0.106921 -0.392282 1.638125 0.069416 1.503219 0.000288 14 H 5.694681 6.695745 5.081230 0.319446 0.524743 0.33210656E+01 0.26884554E+02 1.203257 1.168701 -0.998379 2.519350 0.999954 2.619287 7.270603 0.490592 1.542270 -0.658646 -0.017564 0.002696 -0.011307 0.021062 -0.000950 -0.009157 -0.008295 0.018915 0.000091 -0.015594 0.000011 0.015583 1.221858 1.355331 0.082473 0.272979 1.012830 0.056664 1.297414 0.000758 15 H 6.137435 6.935991 6.455624 0.313993 0.563612 0.37129720E+01 0.30864474E+02 1.257878 1.233372 -1.092701 2.477809 0.999808 2.657683 7.441990 0.479591 1.536376 -0.660187 -0.005594 0.008960 0.023283 0.025567 0.004058 0.000691 0.009654 0.019211 0.003758 -0.016131 0.005163 0.010968 1.271173 1.172068 0.020700 -0.131213 1.056066 0.085446 1.585386 0.001000 16 H 1.142875 8.557651 6.806187 0.137344 1.045795 0.80649773E+01 0.78855148E+02 1.667350 1.630635 -0.943507 2.429233 0.998084 3.387144 9.277129 0.506684 1.236351 -0.719427 -0.012664 0.014541 0.010186 0.021808 -0.004034 0.002912 0.002162 -0.000078 -0.006261 -0.006168 0.001043 0.005124 1.673478 1.543153 -0.254311 -0.216293 1.697040 0.332272 1.780240 -0.000094 17 H 2.410699 8.304059 5.930940 0.148903 1.022080 0.79186785E+01 0.76790866E+02 1.624892 1.603980 -0.895097 2.460796 0.998887 3.247012 8.752051 0.518409 1.218363 -0.724704 0.022300 0.008036 -0.011212 0.026222 0.003061 -0.000801 -0.002454 0.012521 -0.014169 -0.006933 -0.002526 0.009459 1.617829 1.831619 0.219025 -0.234404 1.442083 -0.121169 1.579786 0.000011 18 H 0.382316 8.270691 4.694295 0.071923 1.182340 0.93706509E+01 0.95244506E+02 1.814210 1.759515 -0.823985 2.461132 0.997566 3.714451 10.415930 0.486394 1.238932 -0.718139 -0.020244 0.036407 -0.014244 0.044025 -0.000270 0.002899 -0.003166 -0.000966 -0.024138 -0.009390 0.003620 0.005770 1.837289 1.627987 -0.264413 0.218510 2.019867 -0.435250 1.864013 0.001524 19 H 3.197062 3.794997 6.004457 0.095832 0.987306 0.70567069E+01 0.67954029E+02 1.706623 1.604054 -1.146602 2.334098 0.995609 3.700273 10.672541 0.465185 1.367311 -0.688920 0.025474 0.043294 0.001665 0.050261 0.010586 0.003453 -0.000480 -0.004243 -0.041099 -0.014631 -0.003122 0.017752 1.761943 1.619271 0.316253 0.068192 2.204729 0.172589 1.461829 0.000179 20 H 4.463527 1.913070 6.053985 0.132456 1.029991 0.75631451E+01 0.74319156E+02 1.776372 1.678676 -1.329634 2.262548 0.993679 3.715100 10.927311 0.446113 1.397213 -0.683219 0.035620 0.003656 0.004444 0.036082 -0.002927 0.005090 0.000386 0.006308 -0.042003 -0.015079 0.002950 0.012129 1.810083 2.306261 0.086321 0.169752 1.643851 0.081925 1.480137 0.000319 21 H 1.285480 22.144898 4.739180 0.123819 1.060409 0.74479225E+01 0.71908910E+02 1.721202 1.597607 -1.068799 2.380639 0.996617 3.468935 9.668679 0.493654 1.285098 -0.707335 -0.015404 -0.030119 -0.015220 0.037095 0.000199 0.013263 0.007302 -0.003666 -0.020627 -0.018036 0.004108 0.013928 1.777419 1.698523 0.339927 0.144445 2.257083 0.248151 1.376652 0.000282 22 H 0.138530 1.857458 4.719059 0.093721 1.134293 0.79130145E+01 0.77681484E+02 1.801072 1.643679 -1.206377 2.294567 0.995715 3.705578 10.465702 0.487312 1.280334 -0.706932 -0.036913 0.001789 -0.020564 0.042292 0.004897 0.007427 0.012842 0.002731 -0.009598 -0.014812 -0.002032 0.016843 1.878084 2.492906 -0.106922 0.392283 1.638126 -0.069416 1.503220 0.000288 23 H 4.491369 17.818245 2.657470 0.319446 0.524743 0.33210642E+01 0.26884536E+02 1.203257 1.168700 -0.998378 2.519350 0.999954 2.619285 7.270594 0.490592 1.542269 -0.658646 0.017564 0.002696 0.011307 0.021062 0.000950 -0.009157 0.008295 0.018915 0.000091 -0.015594 0.000011 0.015583 1.221858 1.355330 -0.082473 0.272979 1.012830 -0.056664 1.297413 0.000758 24 H 4.048615 18.058491 1.283076 0.313993 0.563612 0.37129705E+01 0.30864454E+02 1.257877 1.233371 -1.092700 2.477809 0.999808 2.657681 7.441981 0.479592 1.536375 -0.660187 0.005594 0.008960 -0.023283 0.025567 -0.004058 0.000691 -0.009654 0.019211 0.003758 -0.016131 0.005163 0.010968 1.271173 1.172068 -0.020700 -0.131213 1.056065 -0.085446 1.585385 0.001000 25 H 2.252475 19.680152 0.932513 0.137343 1.045799 0.80650133E+01 0.78855581E+02 1.667353 1.630638 -0.943510 2.429231 0.998084 3.387150 9.277148 0.506684 1.236350 -0.719427 0.012664 0.014541 -0.010186 0.021808 0.004034 0.002912 -0.002162 -0.000078 -0.006261 -0.006168 0.001043 0.005125 1.673481 1.543156 0.254312 -0.216294 1.697044 -0.332273 1.780243 -0.000094 26 H 0.984652 19.426559 1.807760 0.148903 1.022081 0.79186857E+01 0.76790955E+02 1.624893 1.603981 -0.895098 2.460795 0.998887 3.247014 8.752058 0.518409 1.218363 -0.724704 -0.022300 0.008035 0.011212 0.026222 -0.003061 -0.000801 0.002454 0.012521 -0.014169 -0.006933 -0.002526 0.009459 1.617830 1.831619 -0.219025 -0.234404 1.442084 0.121169 1.579787 0.000010 27 H 3.013034 19.393191 3.044405 0.071922 1.182341 0.93706628E+01 0.95244661E+02 1.814212 1.759516 -0.823987 2.461131 0.997566 3.714453 10.415939 0.486394 1.238932 -0.718139 0.020244 0.036407 0.014244 0.044025 0.000270 0.002899 0.003166 -0.000966 -0.024138 -0.009390 0.003620 0.005769 1.837291 1.627988 0.264413 0.218510 2.019869 0.435250 1.864015 0.001524 28 H 0.198288 14.917497 1.734243 0.095833 0.987305 0.70566950E+01 0.67953887E+02 1.706622 1.604053 -1.146602 2.334099 0.995609 3.700269 10.672528 0.465185 1.367311 -0.688920 -0.025475 0.043294 -0.001665 0.050261 -0.010586 0.003453 0.000480 -0.004243 -0.041099 -0.014631 -0.003122 0.017752 1.761941 1.619269 -0.316253 0.068192 2.204727 -0.172589 1.461828 0.000179 29 H 5.722523 13.035570 1.684715 0.132456 1.029991 0.75631429E+01 0.74319135E+02 1.776372 1.678676 -1.329634 2.262548 0.993679 3.715100 10.927314 0.446113 1.397214 -0.683219 -0.035620 0.003656 -0.004444 0.036082 0.002927 0.005090 -0.000386 0.006308 -0.042003 -0.015079 0.002950 0.012129 1.810083 2.306262 -0.086321 0.169752 1.643851 -0.081925 1.480137 0.000319 30 H 2.109870 11.022398 2.999520 0.123819 1.060410 0.74479303E+01 0.71909004E+02 1.721203 1.597608 -1.068800 2.380638 0.996617 3.468937 9.668686 0.493653 1.285098 -0.707335 0.015404 -0.030119 0.015220 0.037095 -0.000199 0.013263 -0.007302 -0.003666 -0.020627 -0.018036 0.004108 0.013928 1.777420 1.698524 -0.339928 0.144445 2.257085 -0.248151 1.376652 0.000282 31 H 3.256820 12.979958 3.019641 0.093722 1.134292 0.79130021E+01 0.77681335E+02 1.801071 1.643678 -1.206374 2.294568 0.995715 3.705575 10.465693 0.487312 1.280334 -0.706932 0.036913 0.001789 0.020564 0.042292 -0.004897 0.007427 -0.012842 0.002731 -0.009597 -0.014812 -0.002032 0.016843 1.878083 2.492904 0.106922 0.392282 1.638125 0.069416 1.503219 0.000288 32 H 2.299331 4.426755 2.657470 0.319446 0.524743 0.33210639E+01 0.26884530E+02 1.203256 1.168700 -0.998377 2.519351 0.999954 2.619284 7.270588 0.490593 1.542268 -0.658647 -0.017564 -0.002696 0.011307 0.021062 0.000950 0.009157 -0.008295 0.018914 0.000091 -0.015594 0.000011 0.015583 1.221857 1.355329 -0.082472 -0.272979 1.012829 0.056664 1.297413 0.000759 33 H 2.742085 4.186509 1.283076 0.313993 0.563612 0.37129691E+01 0.30864437E+02 1.257877 1.233370 -1.092698 2.477810 0.999808 2.657680 7.441975 0.479592 1.536374 -0.660188 -0.005594 -0.008960 -0.023283 0.025567 -0.004058 -0.000691 0.009654 0.019211 0.003758 -0.016131 0.005163 0.010967 1.271172 1.172067 -0.020700 0.131213 1.056065 0.085446 1.585384 0.001000 34 H 4.538225 2.564848 0.932513 0.137344 1.045796 0.80649805E+01 0.78855178E+02 1.667350 1.630635 -0.943507 2.429233 0.998084 3.387143 9.277123 0.506685 1.236350 -0.719427 -0.012664 -0.014541 -0.010186 0.021808 0.004034 -0.002912 0.002162 -0.000078 -0.006261 -0.006168 0.001043 0.005125 1.673477 1.543152 0.254312 0.216293 1.697041 0.332272 1.780239 -0.000094 35 H 5.806049 2.818442 1.807760 0.148903 1.022079 0.79186671E+01 0.76790722E+02 1.624890 1.603978 -0.895095 2.460797 0.998887 3.247010 8.752041 0.518410 1.218362 -0.724704 0.022300 -0.008036 0.011212 0.026222 -0.003061 0.000801 -0.002454 0.012521 -0.014169 -0.006933 -0.002526 0.009459 1.617827 1.831617 -0.219024 0.234403 1.442081 -0.121168 1.579784 0.000011 36 H 3.777666 2.851809 3.044405 0.071923 1.182339 0.93706443E+01 0.95244423E+02 1.814210 1.759514 -0.823985 2.461132 0.997566 3.714449 10.415924 0.486394 1.238932 -0.718139 -0.020244 -0.036407 0.014244 0.044025 0.000270 -0.002899 -0.003166 -0.000966 -0.024138 -0.009390 0.003620 0.005769 1.837289 1.627987 0.264413 -0.218510 2.019866 -0.435249 1.864013 0.001524 37 H 6.592412 7.327503 1.734243 0.095832 0.987306 0.70567053E+01 0.67954007E+02 1.706623 1.604054 -1.146602 2.334099 0.995609 3.700272 10.672536 0.465185 1.367311 -0.688920 0.025474 -0.043294 -0.001665 0.050261 -0.010586 -0.003453 -0.000480 -0.004243 -0.041099 -0.014631 -0.003122 0.017752 1.761942 1.619270 -0.316253 -0.068192 2.204729 0.172589 1.461828 0.000179 38 H 1.068177 9.209430 1.684715 0.132456 1.029992 0.75631517E+01 0.74319240E+02 1.776373 1.678677 -1.329635 2.262547 0.993679 3.715102 10.927320 0.446113 1.397213 -0.683219 0.035620 -0.003656 -0.004444 0.036082 0.002927 -0.005090 0.000386 0.006308 -0.042003 -0.015079 0.002950 0.012129 1.810084 2.306263 -0.086321 -0.169752 1.643852 0.081925 1.480138 0.000319 39 H 4.680830 11.222603 2.999520 0.123819 1.060409 0.74479214E+01 0.71908901E+02 1.721203 1.597608 -1.068799 2.380639 0.996617 3.468935 9.668681 0.493653 1.285099 -0.707335 -0.015404 0.030119 0.015220 0.037095 -0.000199 -0.013263 0.007302 -0.003666 -0.020627 -0.018036 0.004108 0.013928 1.777420 1.698523 -0.339928 -0.144445 2.257084 0.248151 1.376652 0.000282 40 H 3.533880 9.265043 3.019641 0.093722 1.134293 0.79130161E+01 0.77681503E+02 1.801072 1.643679 -1.206376 2.294567 0.995715 3.705578 10.465702 0.487312 1.280334 -0.706932 -0.036913 -0.001789 0.020564 0.042292 -0.004897 -0.007427 0.012842 0.002731 -0.009597 -0.014812 -0.002032 0.016843 1.878084 2.492906 0.106921 -0.392283 1.638126 -0.069415 1.503220 0.000288 41 C 4.723611 15.462722 7.265865 0.669910 19.966766 0.23068355E+03 0.46864680E+04 6.847557 5.454973 0.136117 2.124894 0.999691 21.185808 58.956421 0.623272 0.483726 -1.012450 -0.014537 0.024021 0.022919 0.036244 -0.017521 0.061245 0.004119 0.101225 -0.020407 -0.059380 -0.033767 0.093147 7.641476 5.961386 0.514594 -3.385359 7.318072 -0.416928 9.644970 -0.002176 42 C 5.173834 14.362707 6.294659 -0.392384 29.384176 0.49000557E+03 0.11876695E+05 8.247357 7.301701 -0.201784 1.909051 0.998588 31.610376 92.446348 0.619346 0.408017 -1.069016 0.038922 0.030250 -0.044247 0.066240 0.015471 -0.014493 -0.017292 0.048426 -0.038332 -0.032873 -0.008992 0.041866 8.828209 7.717032 -0.224721 -2.144563 7.087725 0.252610 11.679871 0.004051 43 C 6.055946 14.775129 5.135401 0.069747 24.065686 0.37434056E+03 0.84715293E+04 7.291194 6.435964 -0.161462 1.976455 0.998717 25.969268 73.075324 0.652258 0.414946 -1.065914 0.061316 0.034002 0.111683 0.131867 0.059788 -0.015300 0.018478 0.039346 -0.075240 -0.064826 -0.010680 0.075507 7.841641 7.884506 0.215508 0.055346 6.425747 -0.040315 9.214670 0.006608 44 C 5.234272 15.592633 4.127049 0.587512 20.376800 0.24878851E+03 0.51564053E+04 6.946461 5.663309 -0.054596 2.052495 0.999231 22.176413 62.560920 0.611291 0.483439 -1.011472 -0.044795 0.048723 -0.044159 0.079564 -0.002711 -0.086052 -0.001149 0.100423 0.069674 -0.062811 -0.054505 0.117315 7.691867 7.021026 0.770644 3.572688 7.535084 0.703061 8.519490 -0.001016 45 C 4.013304 19.268397 5.865161 0.110409 26.334208 0.33035509E+03 0.73137586E+04 7.947554 6.250964 -0.027070 2.019392 0.998847 26.014034 74.633719 0.623738 0.443552 -1.038599 0.031199 0.019789 -0.010928 0.038528 0.028735 0.013957 0.007467 -0.003981 0.133043 -0.051262 0.001457 0.049805 8.928680 10.516550 -1.331428 -0.862053 11.505846 -0.684029 4.763646 -0.006392 46 C 3.237806 20.396663 5.875221 -0.199686 35.689885 0.45702456E+03 0.10930011E+05 9.514051 7.202051 -0.073961 1.948759 0.998802 30.331171 89.282181 0.601757 0.425602 -1.053540 0.008217 -0.015405 -0.007673 0.019071 -0.003298 0.002249 0.002515 0.034238 0.021920 -0.021346 0.006982 0.014364 11.058967 10.549026 -1.092111 -0.993053 17.204740 -1.184714 5.423136 0.001979 47 C 3.795322 21.611907 5.623713 0.102792 37.001073 0.40027660E+03 0.91596611E+04 9.692205 6.685472 -0.024221 2.006199 0.999265 26.006244 72.243884 0.639222 0.418731 -1.069511 0.015409 0.002276 0.003296 0.015921 -0.003471 0.020314 0.006240 0.010556 -0.017699 -0.022804 0.000107 0.022697 12.191239 11.251243 -3.730899 -1.328826 20.108936 -0.610629 5.213538 -0.009385 48 C 5.119509 21.575425 5.092065 -0.202405 34.963860 0.45310354E+03 0.10758811E+05 9.241771 7.078222 0.206053 2.031065 0.999600 30.054428 86.718198 0.622096 0.414651 -1.065762 -0.011811 0.001103 0.007437 0.014001 0.020696 -0.010498 -0.012421 -0.027504 0.005928 -0.026329 -0.005940 0.032269 10.455484 11.906874 -2.322441 -1.728486 14.273343 -0.714672 5.186234 0.001757 49 C 5.807407 20.412012 5.107542 0.069701 29.242954 0.35143684E+03 0.78727836E+04 8.390099 6.361609 0.058949 2.026962 0.999606 26.750878 76.280862 0.633151 0.431835 -1.049421 -0.031701 -0.045375 0.027582 0.061843 0.015701 0.006637 0.003147 0.036118 0.091960 -0.039263 0.006396 0.032867 9.543474 10.552133 -1.656623 -1.785083 12.930743 -0.928506 5.147547 -0.004488 50 C 2.067089 6.782278 7.265865 0.669910 19.966770 0.23068362E+03 0.46864697E+04 6.847558 5.454973 0.136118 2.124894 0.999691 21.185812 58.956435 0.623272 0.483726 -1.012450 0.014537 -0.024021 0.022918 0.036243 -0.017521 -0.061245 -0.004119 0.101225 -0.020407 -0.059380 -0.033767 0.093147 7.641477 5.961387 0.514595 3.385360 7.318072 0.416930 9.644971 -0.002175 51 C 1.616866 7.882293 6.294659 -0.392384 29.384209 0.49000633E+03 0.11876717E+05 8.247364 7.301708 -0.201784 1.909051 0.998588 31.610376 92.446349 0.619345 0.408017 -1.069016 -0.038922 -0.030250 -0.044247 0.066240 0.015471 0.014493 0.017292 0.048425 -0.038333 -0.032873 -0.008992 0.041865 8.828216 7.717037 -0.224720 2.144569 7.087731 -0.252611 11.679881 0.004051 52 C 0.734754 7.469871 5.135401 0.069748 24.065687 0.37434059E+03 0.84715304E+04 7.291195 6.435965 -0.161462 1.976455 0.998717 25.969271 73.075343 0.652258 0.414946 -1.065914 -0.061316 -0.034003 0.111683 0.131867 0.059788 0.015301 -0.018478 0.039346 -0.075239 -0.064826 -0.010680 0.075507 7.841642 7.884508 0.215509 -0.055347 6.425748 0.040315 9.214672 0.006609 53 C 1.556428 6.652367 4.127049 0.587512 20.376806 0.24878860E+03 0.51564078E+04 6.946462 5.663309 -0.054595 2.052495 0.999231 22.176418 62.560936 0.611291 0.483439 -1.011472 0.044795 -0.048723 -0.044159 0.079564 -0.002711 0.086052 0.001149 0.100423 0.069674 -0.062811 -0.054505 0.117315 7.691868 7.021028 0.770644 -3.572689 7.535085 -0.703062 8.519492 -0.001015 54 C 2.777396 2.976603 5.865161 0.110408 26.334243 0.33035560E+03 0.73137729E+04 7.947560 6.250968 -0.027069 2.019392 0.998847 26.014063 74.633824 0.623738 0.443552 -1.038599 -0.031199 -0.019788 -0.010928 0.038528 0.028735 -0.013957 -0.007467 -0.003981 0.133041 -0.051262 0.001458 0.049805 8.928688 10.516559 -1.331430 0.862054 11.505856 0.684030 4.763649 -0.006392 55 C 3.552894 1.848337 5.875221 -0.199687 35.689897 0.45702471E+03 0.10930015E+05 9.514052 7.202052 -0.073959 1.948759 0.998802 30.331179 89.282205 0.601757 0.425602 -1.053540 -0.008217 0.015405 -0.007673 0.019071 -0.003298 -0.002249 -0.002515 0.034238 0.021920 -0.021346 0.006981 0.014364 11.058969 10.549028 -1.092113 0.993053 17.204742 1.184714 5.423136 0.001980 56 C 2.995378 0.633093 5.623713 0.102792 37.001069 0.40027651E+03 0.91596587E+04 9.692205 6.685472 -0.024222 2.006198 0.999265 26.006240 72.243872 0.639222 0.418731 -1.069511 -0.015409 -0.002276 0.003296 0.015921 -0.003470 -0.020314 -0.006240 0.010556 -0.017699 -0.022804 0.000107 0.022697 12.191239 11.251243 -3.730900 1.328826 20.108935 0.610628 5.213538 -0.009386 57 C 1.671191 0.669575 5.092065 -0.202404 34.963828 0.45310300E+03 0.10758795E+05 9.241767 7.078219 0.206052 2.031065 0.999600 30.054419 86.718172 0.622096 0.414651 -1.065762 0.011811 -0.001103 0.007438 0.014001 0.020696 0.010498 0.012421 -0.027504 0.005928 -0.026329 -0.005940 0.032269 10.455478 11.906868 -2.322439 1.728485 14.273335 0.714672 5.186232 0.001757 58 C 0.983293 1.832988 5.107542 0.069700 29.242978 0.35143715E+03 0.78727924E+04 8.390103 6.361612 0.058949 2.026961 0.999606 26.750895 76.280924 0.633151 0.431835 -1.049421 0.031701 0.045375 0.027582 0.061843 0.015702 -0.006637 -0.003147 0.036118 0.091959 -0.039263 0.006397 0.032866 9.543480 10.552139 -1.656628 1.785084 12.930752 0.928505 5.147549 -0.004488 59 C 1.328261 17.904778 0.472835 0.669910 19.966768 0.23068357E+03 0.46864686E+04 6.847558 5.454973 0.136117 2.124893 0.999691 21.185810 58.956430 0.623271 0.483726 -1.012450 -0.014537 -0.024021 -0.022918 0.036244 0.017521 -0.061245 0.004119 0.101225 -0.020407 -0.059380 -0.033767 0.093147 7.641477 5.961386 -0.514594 3.385360 7.318073 -0.416929 9.644971 -0.002176 60 C 1.778484 19.004793 1.444041 -0.392384 29.384198 0.49000601E+03 0.11876708E+05 8.247361 7.301705 -0.201784 1.909051 0.998588 31.610373 92.446336 0.619346 0.408017 -1.069016 0.038922 -0.030250 0.044247 0.066240 -0.015471 0.014493 -0.017292 0.048426 -0.038332 -0.032873 -0.008992 0.041866 8.828214 7.717033 0.224721 2.144567 7.087731 0.252611 11.679878 0.004051 61 C 2.660596 18.592371 2.603299 0.069747 24.065684 0.37434053E+03 0.84715283E+04 7.291194 6.435964 -0.161461 1.976455 0.998717 25.969266 73.075316 0.652258 0.414946 -1.065914 0.061316 -0.034002 -0.111683 0.131867 -0.059788 0.015300 0.018478 0.039346 -0.075240 -0.064826 -0.010680 0.075507 7.841641 7.884506 -0.215508 -0.055347 6.425747 -0.040315 9.214670 0.006608 62 C 1.838922 17.774867 3.611651 0.587512 20.376803 0.24878856E+03 0.51564067E+04 6.946461 5.663309 -0.054596 2.052495 0.999231 22.176416 62.560930 0.611291 0.483439 -1.011472 -0.044795 -0.048723 0.044159 0.079564 0.002711 0.086052 -0.001149 0.100423 0.069674 -0.062811 -0.054505 0.117315 7.691868 7.021027 -0.770644 -3.572688 7.535085 0.703061 8.519491 -0.001015 63 C 0.617954 14.099103 1.873539 0.110408 26.334211 0.33035514E+03 0.73137600E+04 7.947555 6.250965 -0.027071 2.019392 0.998847 26.014035 74.633726 0.623738 0.443552 -1.038599 0.031199 -0.019788 0.010928 0.038528 -0.028735 -0.013957 0.007467 -0.003981 0.133043 -0.051262 0.001457 0.049805 8.928682 10.516552 1.331428 0.862054 11.505847 -0.684030 4.763647 -0.006392 64 C 6.633156 12.970837 1.863479 -0.199686 35.689874 0.45702441E+03 0.10930006E+05 9.514049 7.202050 -0.073961 1.948759 0.998802 30.331165 89.282162 0.601757 0.425602 -1.053540 0.008217 0.015405 0.007673 0.019071 0.003298 -0.002249 0.002515 0.034238 0.021921 -0.021346 0.006982 0.014364 11.058965 10.549024 1.092110 0.993053 17.204735 -1.184714 5.423135 0.001980 65 C 0.399972 11.755593 2.114987 0.102792 37.001064 0.40027651E+03 0.91596590E+04 9.692204 6.685472 -0.024221 2.006199 0.999265 26.006240 72.243876 0.639222 0.418731 -1.069511 0.015409 -0.002276 -0.003296 0.015921 0.003471 -0.020314 0.006240 0.010556 -0.017699 -0.022804 0.000107 0.022697 12.191237 11.251243 3.730897 1.328827 20.108931 -0.610629 5.213538 -0.009385 66 C 1.724159 11.792075 2.646635 -0.202405 34.963856 0.45310346E+03 0.10758809E+05 9.241772 7.078222 0.206053 2.031065 0.999600 30.054437 86.718239 0.622095 0.414651 -1.065762 -0.011811 -0.001102 -0.007437 0.014001 -0.020696 0.010498 -0.012421 -0.027504 0.005928 -0.026329 -0.005940 0.032269 10.455484 11.906876 2.322440 1.728487 14.273341 -0.714672 5.186235 0.001757 67 C 2.412057 12.955488 2.631158 0.069700 29.242965 0.35143698E+03 0.78727875E+04 8.390102 6.361611 0.058949 2.026961 0.999606 26.750882 76.280880 0.633151 0.431835 -1.049421 -0.031701 0.045375 -0.027582 0.061843 -0.015701 -0.006637 0.003147 0.036118 0.091960 -0.039263 0.006396 0.032867 9.543478 10.552137 1.656628 1.785083 12.930750 -0.928505 5.147548 -0.004488 68 C 5.462439 4.340222 0.472835 0.669910 19.966773 0.23068366E+03 0.46864706E+04 6.847558 5.454973 0.136117 2.124894 0.999691 21.185814 58.956437 0.623272 0.483726 -1.012450 0.014537 0.024021 -0.022919 0.036244 0.017521 0.061245 -0.004119 0.101225 -0.020408 -0.059379 -0.033767 0.093147 7.641477 5.961387 -0.514595 -3.385360 7.318072 0.416930 9.644972 -0.002175 69 C 5.012216 3.240207 1.444041 -0.392384 29.384203 0.49000614E+03 0.11876711E+05 8.247361 7.301705 -0.201781 1.909052 0.998588 31.610363 92.446282 0.619346 0.408017 -1.069017 -0.038922 0.030250 0.044247 0.066240 -0.015471 -0.014493 0.017292 0.048425 -0.038332 -0.032873 -0.008992 0.041866 8.828214 7.717035 0.224722 -2.144569 7.087728 -0.252611 11.679879 0.004051 70 C 4.130104 3.652629 2.603299 0.069747 24.065687 0.37434059E+03 0.84715296E+04 7.291194 6.435964 -0.161461 1.976455 0.998717 25.969265 73.075306 0.652258 0.414946 -1.065914 -0.061316 0.034002 -0.111683 0.131867 -0.059788 -0.015300 -0.018478 0.039346 -0.075240 -0.064827 -0.010680 0.075507 7.841641 7.884506 -0.215508 0.055347 6.425746 0.040314 9.214670 0.006609 71 C 4.951778 4.470133 3.611651 0.587512 20.376802 0.24878854E+03 0.51564061E+04 6.946461 5.663309 -0.054595 2.052495 0.999231 22.176415 62.560926 0.611291 0.483439 -1.011472 0.044795 0.048723 0.044159 0.079564 0.002711 -0.086052 0.001149 0.100423 0.069674 -0.062811 -0.054505 0.117315 7.691867 7.021027 -0.770644 3.572688 7.535084 -0.703062 8.519491 -0.001015 72 C 6.172746 8.145897 1.873539 0.110408 26.334232 0.33035542E+03 0.73137678E+04 7.947559 6.250967 -0.027069 2.019392 0.998847 26.014051 74.633782 0.623738 0.443552 -1.038599 -0.031199 0.019789 0.010928 0.038527 -0.028735 0.013957 -0.007467 -0.003981 0.133042 -0.051262 0.001457 0.049805 8.928686 10.516557 1.331430 -0.862054 11.505854 0.684030 4.763648 -0.006391 73 C 0.157544 9.274163 1.863479 -0.199687 35.689908 0.45702484E+03 0.10930019E+05 9.514055 7.202053 -0.073961 1.948758 0.998802 30.331184 89.282232 0.601757 0.425602 -1.053540 -0.008217 -0.015405 0.007673 0.019071 0.003298 0.002249 -0.002515 0.034238 0.021920 -0.021346 0.006981 0.014364 11.058973 10.549029 1.092112 -0.993053 17.204751 1.184715 5.423138 0.001980 74 C 6.390728 10.489407 2.114987 0.102792 37.001058 0.40027644E+03 0.91596571E+04 9.692205 6.685473 -0.024222 2.006198 0.999265 26.006237 72.243874 0.639222 0.418731 -1.069511 -0.015409 0.002276 -0.003296 0.015921 0.003470 0.020314 -0.006240 0.010556 -0.017697 -0.022804 0.000107 0.022697 12.191238 11.251241 3.730892 -1.328826 20.108933 0.610631 5.213538 -0.009385 75 C 5.066541 10.452926 2.646635 -0.202404 34.963819 0.45310315E+03 0.10758799E+05 9.241766 7.078220 0.206053 2.031065 0.999600 30.054413 86.718151 0.622096 0.414651 -1.065762 0.011811 0.001103 -0.007438 0.014001 -0.020696 -0.010498 0.012421 -0.027504 0.005928 -0.026328 -0.005940 0.032269 10.455476 11.906866 2.322430 -1.728486 14.273329 0.714673 5.186232 0.001757 76 C 4.378643 9.289512 2.631158 0.069700 29.242969 0.35143720E+03 0.78727933E+04 8.390101 6.361612 0.058951 2.026962 0.999606 26.750885 76.280882 0.633151 0.431835 -1.049421 0.031700 -0.045375 -0.027582 0.061843 -0.015702 0.006637 -0.003147 0.036118 0.091959 -0.039263 0.006396 0.032866 9.543477 10.552135 1.656620 -1.785084 12.930746 0.928507 5.147549 -0.004488 77 N 0.393861 15.593300 5.641512 -0.655557 31.991431 0.59938020E+03 0.15133067E+05 8.526035 7.970225 -0.324747 1.881014 0.997817 32.369971 93.654081 0.610396 0.397439 -1.086380 -0.078396 -0.069370 -0.041827 0.112728 0.058656 0.033970 -0.003052 0.146852 -0.004085 -0.095533 -0.008373 0.103906 8.901100 10.762831 1.613428 0.509170 6.936686 0.236853 9.003784 0.045352 78 N 5.309648 19.268174 5.672467 -0.187715 35.745642 0.48582972E+03 0.11529319E+05 9.075838 7.146464 0.028202 2.049090 0.998802 26.935817 73.260225 0.654722 0.394212 -1.098923 -0.069327 0.128083 -0.001904 0.145655 0.067303 -0.010681 0.003525 0.051602 0.101390 -0.089629 0.032423 0.057206 10.272030 12.627560 -1.076521 -1.061968 12.362284 -1.787829 5.826247 0.032123 79 N 6.396839 6.651700 5.641512 -0.655558 31.991487 0.59938157E+03 0.15133111E+05 8.526045 7.970234 -0.324746 1.881013 0.997817 32.370013 93.654235 0.610395 0.397439 -1.086380 0.078396 0.069370 -0.041828 0.112729 0.058657 -0.033970 0.003052 0.146854 -0.004083 -0.095534 -0.008373 0.103907 8.901111 10.762845 1.613430 -0.509171 6.936694 -0.236854 9.003793 0.045351 80 N 1.481052 2.976826 5.672467 -0.187716 35.745717 0.48583093E+03 0.11529355E+05 9.075848 7.146471 0.028206 2.049090 0.998802 26.935857 73.260357 0.654722 0.394212 -1.098923 0.069328 -0.128084 -0.001904 0.145656 0.067304 0.010681 -0.003525 0.051602 0.101390 -0.089630 0.032423 0.057206 10.272043 12.627577 -1.076524 1.061970 12.362299 1.787831 5.826253 0.032122 81 N 3.789211 17.774200 2.097188 -0.655556 31.991396 0.59937928E+03 0.15133038E+05 8.526028 7.970218 -0.324747 1.881014 0.997817 32.369948 93.653987 0.610396 0.397439 -1.086380 -0.078396 0.069370 0.041827 0.112728 -0.058657 -0.033970 -0.003052 0.146853 -0.004085 -0.095534 -0.008373 0.103907 8.901093 10.762822 -1.613427 -0.509169 6.936680 0.236853 9.003778 0.045351 82 N 1.914298 14.099326 2.066233 -0.187714 35.745601 0.48582910E+03 0.11529300E+05 9.075829 7.146458 0.028203 2.049091 0.998802 26.935800 73.260154 0.654722 0.394212 -1.098923 -0.069327 -0.128084 0.001904 0.145655 -0.067304 0.010681 0.003525 0.051602 0.101390 -0.089629 0.032423 0.057206 10.272020 12.627548 1.076517 1.061968 12.362269 -1.787827 5.826242 0.032123 83 N 3.001489 4.470800 2.097188 -0.655557 31.991394 0.59937923E+03 0.15133037E+05 8.526031 7.970221 -0.324748 1.881014 0.997817 32.369944 93.653988 0.610396 0.397439 -1.086380 0.078396 -0.069370 0.041828 0.112728 -0.058657 0.033970 0.003052 0.146852 -0.004085 -0.095533 -0.008373 0.103906 8.901095 10.762825 -1.613427 0.509170 6.936681 -0.236853 9.003780 0.045350 84 N 4.876402 8.145674 2.066233 -0.187715 35.745610 0.48582921E+03 0.11529305E+05 9.075835 7.146462 0.028198 2.049089 0.998802 26.935801 73.260184 0.654722 0.394212 -1.098923 0.069327 0.128083 0.001904 0.145654 -0.067303 -0.010681 -0.003525 0.051602 0.101389 -0.089629 0.032423 0.057206 10.272026 12.627558 1.076518 -1.061969 12.362276 1.787828 5.826246 0.032122 85 O 5.397927 16.837018 4.149491 -0.534338 32.668102 0.56226324E+03 0.13636887E+05 8.028416 7.322853 0.421684 2.199290 0.997359 27.034947 70.837005 0.706120 0.357645 -1.142733 -0.005033 -0.018661 -0.014213 0.023991 0.013106 -0.027164 0.008800 -0.020073 -0.022953 -0.038664 0.016080 0.022583 8.444808 7.190447 0.956993 2.159016 10.323641 1.055672 7.820335 0.039187 86 O 4.473034 14.971107 3.358596 -0.550529 41.100014 0.59616299E+03 0.14668857E+05 9.425327 7.558534 0.292202 2.144724 0.996815 27.633199 72.872741 0.692681 0.359370 -1.141624 0.000243 0.041796 -0.005982 0.042222 0.035419 -0.002746 0.045573 0.076185 0.094677 -0.084301 0.027764 0.056537 10.838282 11.921573 1.916694 5.980107 8.019208 2.726801 12.574066 0.039074 87 O 4.996597 16.670181 7.063111 -0.560688 34.408279 0.58529638E+03 0.14317336E+05 8.279220 7.462704 0.521808 2.223973 0.997146 27.419871 71.802269 0.701733 0.356819 -1.145101 -0.001249 -0.013385 -0.001305 0.013507 0.023839 0.032254 -0.034349 -0.004030 -0.081163 -0.066517 0.028453 0.038065 8.697897 7.210889 1.723639 -2.110410 10.676507 -2.283306 8.206295 0.036768 88 O 4.071704 15.008257 0.499146 -0.573807 41.553955 0.55803600E+03 0.13510808E+05 9.464002 7.244928 0.485062 2.194735 0.998678 27.807196 72.831486 0.717216 0.352726 -1.146530 0.006784 0.032175 0.000044 0.032883 -0.006430 -0.000622 -0.029152 0.092009 0.129788 -0.075242 0.024749 0.050493 11.191706 10.544786 0.541604 -6.697065 6.661958 -1.518148 16.368374 0.038003 89 O 1.392773 5.407982 4.149491 -0.534338 32.668126 0.56226376E+03 0.13636902E+05 8.028418 7.322854 0.421686 2.199291 0.997359 27.034963 70.837047 0.706120 0.357645 -1.142733 0.005033 0.018661 -0.014213 0.023991 0.013106 0.027164 -0.008800 -0.020074 -0.022955 -0.038664 0.016080 0.022583 8.444810 7.190449 0.956993 -2.159017 10.323643 -1.055673 7.820337 0.039185 90 O 2.317666 7.273893 3.358596 -0.550529 41.099982 0.59616243E+03 0.14668841E+05 9.425324 7.558532 0.292199 2.144724 0.996815 27.633183 72.872697 0.692681 0.359370 -1.141623 -0.000243 -0.041796 -0.005983 0.042222 0.035419 0.002745 -0.045573 0.076185 0.094676 -0.084301 0.027764 0.056537 10.838279 11.921569 1.916693 -5.980104 8.019205 -2.726801 12.574061 0.039074 91 O 1.794103 5.574819 7.063111 -0.560688 34.408317 0.58529721E+03 0.14317361E+05 8.279225 7.462708 0.521810 2.223973 0.997147 27.419892 71.802332 0.701733 0.356819 -1.145101 0.001249 0.013385 -0.001305 0.013506 0.023838 -0.032255 0.034349 -0.004030 -0.081164 -0.066518 0.028453 0.038065 8.697902 7.210893 1.723640 2.110411 10.676513 2.283308 8.206300 0.036767 92 O 2.718996 7.236743 0.499146 -0.573807 41.553905 0.55803520E+03 0.13510783E+05 9.463995 7.244922 0.485060 2.194735 0.998678 27.807176 72.831416 0.717216 0.352726 -1.146530 -0.006784 -0.032175 0.000044 0.032883 -0.006430 0.000622 0.029151 0.092009 0.129788 -0.075242 0.024749 0.050493 11.191697 10.544778 0.541605 6.697058 6.661953 1.518148 16.368360 0.038002 93 O 2.002577 16.530482 3.589209 -0.534337 32.668085 0.56226287E+03 0.13636875E+05 8.028411 7.322849 0.421684 2.199291 0.997359 27.034941 70.836974 0.706120 0.357645 -1.142733 -0.005033 0.018661 0.014213 0.023991 -0.013106 0.027164 0.008800 -0.020074 -0.022954 -0.038664 0.016080 0.022583 8.444803 7.190443 -0.956993 -2.159014 10.323636 1.055671 7.820330 0.039186 94 O 1.077684 18.396393 4.380104 -0.550530 41.100043 0.59616353E+03 0.14668874E+05 9.425332 7.558538 0.292202 2.144724 0.996815 27.633210 72.872785 0.692681 0.359370 -1.141623 0.000243 -0.041795 0.005982 0.042222 -0.035419 0.002746 0.045573 0.076185 0.094677 -0.084301 0.027764 0.056537 10.838288 11.921580 -1.916694 -5.980111 8.019211 2.726802 12.574074 0.039075 95 O 1.601247 16.697319 0.675589 -0.560687 34.408269 0.58529614E+03 0.14317328E+05 8.279217 7.462701 0.521808 2.223973 0.997146 27.419868 71.802248 0.701733 0.356819 -1.145101 -0.001248 0.013385 0.001305 0.013507 -0.023839 -0.032254 -0.034349 -0.004030 -0.081164 -0.066518 0.028452 0.038065 8.697894 7.210886 -1.723638 2.110409 10.676503 -2.283305 8.206292 0.036767 96 O 0.676354 18.359243 7.239554 -0.573808 41.553991 0.55803656E+03 0.13510825E+05 9.464008 7.244932 0.485062 2.194735 0.998678 27.807209 72.831533 0.717216 0.352726 -1.146530 0.006784 -0.032175 -0.000044 0.032882 0.006430 0.000621 -0.029152 0.092009 0.129787 -0.075242 0.024749 0.050493 11.191713 10.544793 -0.541604 6.697070 6.661961 -1.518148 16.368385 0.038004 97 O 4.788123 5.714518 3.589209 -0.534337 32.668069 0.56226254E+03 0.13636865E+05 8.028411 7.322848 0.421680 2.199290 0.997359 27.034928 70.836943 0.706120 0.357645 -1.142733 0.005033 -0.018661 0.014213 0.023991 -0.013106 -0.027164 -0.008801 -0.020074 -0.022954 -0.038664 0.016081 0.022583 8.444802 7.190443 -0.956993 2.159014 10.323634 -1.055671 7.820330 0.039186 98 O 5.713016 3.848607 4.380104 -0.550530 41.100068 0.59616394E+03 0.14668887E+05 9.425335 7.558540 0.292202 2.144724 0.996816 27.633220 72.872815 0.692681 0.359370 -1.141623 -0.000244 0.041795 0.005983 0.042222 -0.035419 -0.002746 -0.045573 0.076185 0.094677 -0.084301 0.027764 0.056537 10.838292 11.921585 -1.916696 5.980113 8.019215 -2.726804 12.574078 0.039074 99 O 5.189453 5.547681 0.675589 -0.560687 34.408250 0.58529577E+03 0.14317317E+05 8.279216 7.462701 0.521804 2.223972 0.997146 27.419854 71.802217 0.701733 0.356819 -1.145101 0.001248 -0.013385 0.001305 0.013507 -0.023839 0.032254 0.034350 -0.004030 -0.081164 -0.066517 0.028452 0.038065 8.697893 7.210886 -1.723638 -2.110409 10.676502 2.283306 8.206292 0.036767 100 O 6.114346 3.885757 7.239554 -0.573808 41.554009 0.55803682E+03 0.13510832E+05 9.464009 7.244933 0.485064 2.194735 0.998679 27.807219 72.831559 0.717216 0.352726 -1.146530 -0.006784 0.032174 -0.000044 0.032882 0.006430 -0.000621 0.029152 0.092009 0.129787 -0.075242 0.024749 0.050493 11.191715 10.544795 -0.541605 -6.697071 6.661962 1.518150 16.368388 0.038002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.999952 The total net atomic charge of the unit cell is -0.000004 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 11682 The rms potential error without charges in kcal/mol is= 3.22637 The rms potential error with partial charges in kcal/mol is= 0.60422 The RRMSE value at monopole order= 0.18728 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.58676 The RRMSE value at monopole order with cloud penetration is= 0.18186 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34617 The RRMSE value at dipole order= 0.10729 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33104 The RRMSE value at dipole order with cloud penetration= 0.10260 ****************************************************** 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.