234 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.169800 0.000000 0.000000 }, { -5.426885 15.790357 0.000000 }, { 0.000000 0.000000 19.196500 }] Ni 3.225948 8.335256 14.854828 0.688293 Ni -4.781375 15.350280 5.256578 0.688307 Ni 4.516967 7.455101 4.341672 0.688286 Ni 12.524290 0.440077 13.939922 0.688302 Ni -2.713443 7.895179 0.000000 0.706159 Ni 6.584900 0.000000 9.598250 0.706127 H 7.272014 9.270519 16.990822 0.114256 H 5.787449 12.076465 14.468402 0.115157 H -3.985740 12.823349 16.545463 0.120601 H -0.567192 5.922963 18.171407 0.093203 H -0.058053 4.667630 16.332382 0.146724 H 10.160141 6.576684 14.314830 0.136446 H 9.739253 7.778330 16.226801 0.094033 H 2.585140 10.082143 12.433573 0.095812 H 1.053226 10.213203 10.746201 0.144283 H -0.902853 7.083554 12.422055 0.120972 H 0.681481 7.056711 14.080633 0.086257 H 0.773598 10.072669 15.339923 0.087557 H -0.875012 10.309524 16.927474 0.146071 H 1.340347 8.013606 0.226519 0.148100 H 2.910083 7.814648 17.743325 0.101332 H -0.701342 3.994960 14.032642 0.357342 H -1.708674 4.895011 13.322371 0.338706 H -0.808796 9.174197 9.751822 0.360808 H -1.648278 8.053082 10.442896 0.351933 H -1.394694 10.074248 0.076786 0.321813 H -0.567107 9.237359 0.940628 0.326486 H 4.342359 14.415017 7.392572 0.114257 H 5.826923 11.609070 4.870152 0.115157 H 2.430312 10.862187 6.947213 0.120602 H 4.438649 1.972216 8.573157 0.093203 H 3.929510 3.227549 6.734132 0.146724 H 6.881117 1.318495 4.716580 0.136446 H 7.302005 0.116849 6.628551 0.094033 H -4.140568 13.603393 2.835323 0.095812 H -2.608654 13.472333 1.147951 0.144283 H 4.774310 0.811624 2.823805 0.120972 H 3.189977 0.838468 4.482383 0.086257 H -2.329025 13.612867 5.741673 0.087557 H -0.680416 13.376011 7.329224 0.146071 H -2.895774 15.671929 9.824769 0.148100 H 0.961375 0.080531 8.145075 0.101331 H 4.572800 3.900218 4.434391 0.357342 H 5.580131 3.000168 3.724121 0.338706 H -0.746632 14.511338 0.153572 0.360808 H 0.092851 15.632453 0.844646 0.351933 H -0.160733 13.611288 9.675036 0.321812 H -0.988320 14.448177 10.538878 0.326486 H 0.470901 6.519838 2.205678 0.114256 H 1.955466 3.713892 4.728098 0.115157 H 11.728655 2.967008 2.651037 0.120601 H 8.310107 9.867394 1.025093 0.093204 H 7.800968 11.122727 2.864118 0.146724 H -2.417226 9.213673 4.881670 0.136446 H -1.996338 8.012027 2.969699 0.094033 H 5.157775 5.708214 6.762927 0.095812 H 6.689689 5.577154 8.450299 0.144283 H 8.645768 8.706803 6.774445 0.120972 H 7.061434 8.733646 5.115867 0.086257 H 6.969317 5.717688 3.856577 0.087557 H 8.617927 5.480833 2.269026 0.146071 H 6.402568 7.776751 18.969981 0.148100 H 4.832832 7.975709 1.453175 0.101332 H 8.444257 11.795397 5.163859 0.357342 H -3.718211 10.895346 5.874129 0.338706 H 8.551711 6.616160 9.444678 0.360808 H 9.391193 7.737275 8.753604 0.351933 H 9.137609 5.716109 19.119714 0.321812 H 8.310022 6.552998 18.255872 0.326486 H 3.400556 1.375340 11.803928 0.114256 H 1.915992 4.181287 14.326348 0.115157 H 5.312603 4.928170 12.249287 0.120601 H 3.304266 13.818141 10.623343 0.093203 H 3.813405 12.562808 12.462368 0.146724 H 0.861798 14.471862 14.479920 0.136446 H 0.440910 15.673508 12.567949 0.094032 H 11.883483 2.186964 16.361177 0.095813 H 10.351569 2.318024 18.048549 0.144283 H 2.968605 14.978733 16.372695 0.120972 H 4.552938 14.951889 14.714117 0.086257 H 10.071940 2.177490 13.454827 0.087557 H 8.423331 2.414346 11.867276 0.146071 H 10.638689 0.118428 9.371731 0.148100 H 6.781540 15.709826 11.051425 0.101331 H 3.170115 11.890139 14.762109 0.357342 H 2.162784 12.790189 15.472379 0.338706 H 8.489547 1.279019 19.042928 0.360808 H 7.650064 0.157904 18.351854 0.351933 H 7.903648 2.179069 9.521464 0.321812 H 8.731235 1.342180 8.657621 0.326485 C 9.481605 10.451637 17.810513 0.577954 C 8.420532 10.960087 16.875643 -0.033539 C 7.335010 10.129514 16.587696 -0.130515 C 6.341355 10.560591 15.708496 -0.022476 C 5.156292 9.701595 15.453183 0.558375 C 6.447173 11.796976 15.092288 -0.128959 C 7.521616 12.629128 15.389834 -0.012080 C 7.534364 13.979203 14.760189 0.553522 C 8.482029 12.229631 16.305507 -0.116594 C -1.085726 6.044549 17.384350 0.100079 C -0.774958 5.289770 16.288230 -0.271356 C -1.500649 5.423988 15.103806 0.375750 C 10.665207 6.406148 15.101887 -0.307489 C 10.424406 7.118293 16.253677 0.091931 C 1.865995 9.461582 12.425894 0.108720 C 0.959813 9.550008 11.418078 -0.277647 C -0.116550 8.646799 11.381605 0.373802 C -0.191689 7.712010 12.404778 -0.296019 C 0.760878 7.699378 13.383800 0.097282 C 0.879456 9.630539 16.173051 0.074488 C -0.105375 9.786863 17.119439 -0.247361 C 0.033218 9.180514 18.349934 0.343103 C 1.195449 8.435209 18.584132 -0.257149 C 2.125575 8.323097 17.572476 0.110003 C 2.132767 13.233898 8.212263 0.577954 C 3.193840 12.725449 7.277393 -0.033539 C 4.279362 13.556021 6.989446 -0.130515 C 5.273018 13.124945 6.110246 -0.022476 C 6.458081 13.983940 5.854933 0.558375 C 5.167200 11.888560 5.494038 -0.128959 C 4.092756 11.056408 5.791584 -0.012080 C 4.080008 9.706332 5.161939 0.553522 C 3.132344 11.455904 6.707257 -0.116594 C 4.957183 1.850630 7.786100 0.100079 C 4.646416 2.605409 6.689980 -0.271356 C 5.372106 2.471191 5.505556 0.375750 C 6.376050 1.489031 5.503637 -0.307489 C 6.616852 0.776886 6.655427 0.091931 C -3.421422 14.223954 2.827644 0.108720 C -2.515240 14.135528 1.819828 -0.277647 C -1.438878 15.038736 1.783355 0.373801 C 4.063146 0.183168 2.806528 -0.296019 C 3.110579 0.195800 3.785550 0.097282 C -2.434884 14.054997 6.574801 0.074489 C -1.450053 13.898672 7.521189 -0.247361 C -1.588645 14.505022 8.751684 0.343102 C -2.750876 15.250327 8.985882 -0.257149 C -3.681003 15.362438 7.974226 0.110003 C -1.738690 5.338720 1.385987 0.577954 C -0.677617 4.830270 2.320857 -0.033540 C 0.407905 5.660843 2.608804 -0.130515 C 1.401560 5.229766 3.488004 -0.022476 C 2.586623 6.088762 3.743317 0.558375 C 1.295742 3.993381 4.104212 -0.128959 C 0.221299 3.161229 3.806666 -0.012080 C 0.208551 1.811154 4.436311 0.553522 C -0.739114 3.560726 2.890993 -0.116594 C 8.828641 9.745808 1.812150 0.100080 C 8.517873 10.500587 2.908270 -0.271356 C 9.243564 10.366369 4.092694 0.375750 C -2.922292 9.384209 4.094613 -0.307489 C -2.681491 8.672064 2.942823 0.091931 C 5.876920 6.328775 6.770606 0.108720 C 6.783102 6.240349 7.778422 -0.277647 C 7.859465 7.143558 7.814895 0.373802 C 7.934604 8.078347 6.791722 -0.296019 C 6.982037 8.090979 5.812700 0.097282 C 6.863459 6.159818 3.023449 0.074489 C 7.848290 6.003494 2.077061 -0.247361 C 7.709697 6.609843 0.846566 0.343104 C 6.547466 7.355148 0.612368 -0.257149 C 5.617340 7.467260 1.624024 0.110003 C 5.610148 2.556459 10.984237 0.577953 C 4.549075 3.064908 11.919107 -0.033539 C 3.463553 2.234336 12.207054 -0.130515 C 2.469897 2.665412 13.086254 -0.022476 C 1.284834 1.806417 13.341568 0.558375 C 2.575715 3.901797 13.702462 -0.128959 C 3.650159 4.733949 13.404916 -0.012081 C 3.662907 6.084025 14.034561 0.553522 C 4.610571 4.334453 12.489243 -0.116593 C 2.785732 13.939727 11.410400 0.100079 C 3.096499 13.184948 12.506520 -0.271356 C 2.370809 13.319166 13.690944 0.375750 C 1.366865 14.301326 13.692863 -0.307489 C 1.126063 15.013471 12.541073 0.091930 C 11.164337 1.566403 16.368856 0.108720 C 10.258155 1.654829 17.376672 -0.277647 C 9.181793 0.751621 17.413145 0.373801 C 3.679769 15.607189 16.389972 -0.296018 C 4.632336 15.594557 15.410950 0.097282 C 10.177799 1.735360 12.621699 0.074488 C 9.192968 1.891685 11.675311 -0.247360 C 9.331560 1.285335 10.444816 0.343102 C 10.493791 0.540030 10.210618 -0.257149 C 11.423918 0.427919 11.222274 0.110003 N -2.090814 6.957231 17.418904 -0.257704 N -1.250462 4.669209 14.011525 -0.686481 N 1.808280 8.548899 13.414514 -0.250494 N -1.055100 8.679959 10.410262 -0.712851 N 1.992185 8.883655 16.365016 -0.236671 N -0.966702 9.265781 0.126697 -0.634752 N 5.962272 0.937947 7.820654 -0.257699 N 5.121920 3.225970 4.413275 -0.686481 N -3.363708 15.136636 3.816264 -0.250497 N -0.500328 15.005576 0.812012 -0.712851 N -3.547612 14.801881 6.766766 -0.236672 N -0.588726 14.419754 9.724947 -0.634747 N 9.833729 8.833126 1.777596 -0.257705 N 8.993377 11.121148 5.184975 -0.686482 N 5.934635 7.241458 5.781986 -0.250492 N 8.798015 7.110398 8.786238 -0.712851 N 5.750730 6.906702 2.831484 -0.236670 N 8.709617 6.524576 19.069803 -0.634751 N 1.780643 14.852410 11.375846 -0.257699 N 2.620995 12.564387 14.783225 -0.686481 N 11.106623 0.653721 15.380236 -0.250495 N 8.243243 0.784781 18.384488 -0.712852 N 11.290527 0.988476 12.429734 -0.236671 N 8.331641 1.370603 9.471553 -0.634747 O 9.396942 9.222674 18.100572 -0.577320 O -2.805011 11.234839 18.252032 -0.605525 O 5.026879 8.579848 16.022743 -0.527532 O 4.270907 10.105039 14.631956 -0.556020 O 6.794142 14.201689 13.765234 -0.536106 O -4.942835 14.918413 15.270048 -0.531636 O 2.217430 14.462862 8.502322 -0.577315 O 1.249583 12.450696 8.653782 -0.605525 O 6.587494 15.105687 6.424493 -0.527534 O 7.343465 13.580497 5.033706 -0.556023 O 4.820231 9.483846 4.166984 -0.536103 O 3.387408 8.767122 5.671798 -0.531634 O -1.654027 6.567683 1.095928 -0.577320 O 10.547926 4.555518 0.944468 -0.605525 O 2.716036 7.210509 3.173757 -0.527531 O 3.472008 5.685318 4.564544 -0.556019 O 0.948773 1.588668 5.431266 -0.536107 O 12.685750 0.871944 3.926452 -0.531637 O 5.525485 1.327495 10.694178 -0.577314 O 6.493332 3.339661 10.542718 -0.605525 O 1.155421 0.684670 12.772007 -0.527533 O 0.399450 2.209860 14.162794 -0.556021 O 2.922684 6.306511 15.029516 -0.536104 O 4.355507 7.023235 13.524702 -0.531635 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 3.225948 8.335256 14.854828 0.688293 118.897329 0.23671224E+04 0.78692627E+05 18.483490 14.882094 0.737862 2.090243 0.994668 48.001163 127.514526 0.525115 0.350864 -1.199929 0.119654 -0.045961 -0.008602 0.128466 0.034158 -0.006165 -0.019444 -0.036902 -0.075971 -0.033114 -0.023215 0.056329 23.000255 23.948053 3.682387 3.228321 24.637858 8.763303 20.414854 1.764672 2 Ni -4.781375 15.350280 5.256578 0.688307 118.896622 0.23671053E+04 0.78691870E+05 18.483369 14.882000 0.737881 2.090251 0.994668 48.000962 127.513611 0.525119 0.350862 -1.199931 -0.119655 0.045961 -0.008602 0.128467 0.034159 0.006165 0.019444 -0.036902 -0.075972 -0.033115 -0.023215 0.056330 23.000104 23.947892 3.682352 -3.228299 24.637693 -8.763242 20.414725 1.764679 3 Ni 4.516967 7.455101 4.341672 0.688286 118.897787 0.23671335E+04 0.78693105E+05 18.483559 14.882147 0.737854 2.090239 0.994668 48.001295 127.515072 0.525113 0.350865 -1.199928 -0.119655 0.045961 0.008602 0.128466 0.034157 -0.006166 -0.019444 -0.036902 -0.075971 -0.033114 -0.023215 0.056329 23.000342 23.948142 3.682401 3.228334 24.637954 8.763339 20.414930 1.764671 4 Ni 12.524290 0.440077 13.939922 0.688302 118.896859 0.23671111E+04 0.78692130E+05 18.483412 14.882033 0.737872 2.090247 0.994668 48.001024 127.513914 0.525117 0.350863 -1.199930 0.119655 -0.045961 0.008602 0.128467 0.034158 0.006165 0.019444 -0.036901 -0.075972 -0.033114 -0.023215 0.056329 23.000156 23.947947 3.682360 -3.228306 24.637750 -8.763263 20.414772 1.764675 5 Ni -2.713443 7.895179 0.000000 0.706159 95.755900 0.17592012E+04 0.54553522E+05 16.841572 13.497566 1.117729 2.218347 0.992541 46.803690 121.922560 0.508595 0.388353 -1.164430 -0.000000 -0.000000 -0.000000 0.000000 0.000866 0.076975 -0.066449 0.049696 -0.173339 -0.125367 0.021756 0.103611 21.442944 18.667172 -4.070430 -3.970902 21.548677 0.150592 24.112984 1.752217 6 Ni 6.584900 0.000000 9.598250 0.706127 95.755829 0.17592004E+04 0.54553600E+05 16.841687 13.497657 1.117656 2.218320 0.992541 46.804145 121.924653 0.508587 0.388358 -1.164423 0.000000 -0.000000 0.000000 0.000000 0.000867 -0.076975 0.066449 0.049698 -0.173339 -0.125367 0.021756 0.103611 21.443089 18.667291 -4.070460 3.970937 21.548815 -0.150598 24.113161 1.752204 7 H 7.272014 9.270519 16.990822 0.114256 1.164667 0.85641763E+01 0.85743603E+02 1.827201 1.705195 -1.379849 2.213794 0.994757 3.798885 10.831554 0.480503 1.273192 -0.707995 -0.002716 -0.034905 0.015271 0.038196 0.000512 -0.000731 -0.006193 -0.022705 -0.004662 -0.010634 -0.003904 0.014538 1.901318 1.719158 -0.019556 0.174207 2.207032 -0.472905 1.777762 0.000495 8 H 5.787449 12.076465 14.468402 0.115157 1.243158 0.92295358E+01 0.94241981E+02 1.920079 1.780303 -1.385974 2.216478 0.993375 3.845531 11.108436 0.465803 1.287773 -0.705292 -0.024075 0.010315 -0.028313 0.038570 -0.004407 0.010383 -0.001894 0.005770 0.007708 -0.009171 -0.004415 0.013586 2.006417 2.217615 -0.170001 0.557755 1.907324 -0.318764 1.894313 0.000646 9 H -3.985740 12.823349 16.545463 0.120601 1.421063 0.11267354E+02 0.11961342E+03 2.024931 1.914722 -1.512839 2.163543 0.991822 3.769054 10.710358 0.472854 1.220172 -0.722754 0.026248 0.027634 0.010365 0.039497 0.011543 -0.000688 0.002787 0.001174 -0.015238 -0.010243 -0.003961 0.014204 2.051382 2.234961 0.368917 0.313288 2.169565 -0.019315 1.749620 0.000340 10 H -0.567192 5.922963 18.171407 0.093203 1.259984 0.95517090E+01 0.97859150E+02 1.914256 1.795890 -1.131664 2.333308 0.995430 3.707886 10.547211 0.472146 1.266221 -0.711985 0.029067 -0.011367 0.039760 0.050547 -0.017307 0.011900 -0.000901 0.007393 0.007616 -0.021146 -0.000612 0.021758 1.975247 1.771127 -0.033041 0.401612 1.553422 -0.021052 2.601191 0.000279 11 H -0.058053 4.667630 16.332382 0.146724 1.101283 0.81261959E+01 0.79465123E+02 1.729997 1.645818 -0.821467 2.507322 0.999485 3.203295 8.724286 0.501083 1.249992 -0.718710 0.028596 -0.021501 0.002949 0.035899 -0.013753 0.009079 0.003628 0.006079 0.022150 -0.020453 0.005629 0.014824 1.762632 1.867741 -0.410615 -0.094400 1.892457 0.110255 1.527699 0.000366 12 H 10.160141 6.576684 14.314830 0.136446 1.088381 0.80018055E+01 0.77048972E+02 1.629650 1.565434 -0.867022 2.473749 0.999191 3.146905 8.188659 0.553878 1.148452 -0.742657 -0.020379 0.007297 -0.024036 0.032346 -0.017445 0.007679 0.006662 -0.000020 0.017307 -0.023808 0.009161 0.014647 1.637419 1.581716 -0.090958 0.286737 1.388468 -0.040768 1.942074 0.000332 13 H 9.739253 7.778330 16.226801 0.094033 1.197601 0.86271929E+01 0.86079429E+02 1.841316 1.697162 -1.023805 2.380721 0.997357 3.622694 10.136039 0.490307 1.252012 -0.714716 -0.034301 0.034592 -0.005961 0.049079 -0.011501 0.009978 -0.004174 0.007535 0.007669 -0.013893 -0.004171 0.018064 1.929108 2.090250 -0.685198 -0.112212 2.113774 0.158987 1.583299 0.000306 14 H 2.585140 10.082143 12.433573 0.095812 1.319162 0.96876732E+01 0.99318911E+02 1.961316 1.799621 -1.022893 2.390696 0.996634 3.616894 10.196111 0.476562 1.253643 -0.715809 0.038853 0.027957 -0.002890 0.047953 0.011684 0.001922 -0.007619 0.006845 -0.000198 -0.015599 0.002558 0.013041 2.036495 2.204352 0.691285 0.127080 2.279535 -0.009419 1.625598 0.000331 15 H 1.053226 10.213203 10.746201 0.144283 1.041854 0.72747044E+01 0.69646557E+02 1.686267 1.566925 -1.082846 2.380521 0.996969 3.365918 9.264514 0.505486 1.265646 -0.711852 0.006675 0.022963 -0.023486 0.033518 0.008982 0.010147 -0.007294 0.009205 -0.004410 -0.017870 0.004446 0.013424 1.751858 1.380864 0.128885 -0.017853 1.941663 -0.571930 1.933048 0.000373 16 H -0.902853 7.083554 12.422055 0.120972 1.137775 0.83894241E+01 0.82719184E+02 1.740895 1.647221 -1.080862 2.360041 0.996751 3.493716 9.563497 0.512188 1.212838 -0.723947 -0.021500 -0.019107 0.000366 0.028766 0.012594 0.010375 -0.007529 0.008220 0.001013 -0.020654 0.005855 0.014798 1.771295 1.903206 0.511124 -0.024406 1.870705 -0.158656 1.539976 0.000340 17 H 0.681481 7.056711 14.080633 0.086257 1.099750 0.81756534E+01 0.82060590E+02 1.855899 1.741042 -1.441008 2.181999 0.991625 4.089641 12.226821 0.438901 1.390360 -0.682865 -0.002021 -0.032357 0.034065 0.047026 0.005858 0.002571 -0.010192 -0.007238 0.016422 -0.013058 -0.000717 0.013775 1.915178 1.608142 0.117865 -0.072373 2.053892 -0.568929 2.083499 0.000217 18 H 0.773598 10.072669 15.339923 0.087557 1.326606 0.10051282E+02 0.10383251E+03 1.947638 1.816272 -1.187990 2.298583 0.995562 3.710819 10.445478 0.481751 1.230754 -0.720276 -0.012095 0.022684 -0.040488 0.047960 -0.014833 0.005659 -0.013376 0.016233 0.013160 -0.022329 -0.000554 0.022883 2.016016 1.579185 0.018558 -0.109725 1.840682 -0.491600 2.628181 0.000235 19 H -0.875012 10.309524 16.927474 0.146071 1.073196 0.79522909E+01 0.77958607E+02 1.734083 1.651907 -1.097681 2.372417 0.997451 3.416028 9.558811 0.485539 1.286798 -0.707900 -0.029929 0.015987 -0.009405 0.035210 -0.005970 0.001264 -0.012077 0.009456 0.028070 -0.016731 0.000545 0.016186 1.767953 2.172492 -0.431150 -0.032273 1.646480 -0.079241 1.484887 0.000371 20 H 1.340347 8.013606 0.226519 0.148100 0.969305 0.67611133E+01 0.63741658E+02 1.629680 1.529134 -0.920935 2.463811 0.998615 3.291288 9.075995 0.500953 1.296893 -0.705459 0.004879 -0.017575 0.030230 0.035306 -0.010392 -0.005704 -0.005417 0.011218 0.011953 -0.016611 0.005792 0.010818 1.683862 1.462024 -0.068263 0.099567 1.467539 -0.389677 2.122022 0.000464 21 H 2.910083 7.814648 17.743325 0.101332 1.266498 0.93031972E+01 0.93951956E+02 1.881162 1.744129 -0.947474 2.430596 0.998067 3.439476 9.469448 0.494625 1.226186 -0.723342 0.040671 -0.029052 0.009643 0.050904 -0.014338 0.002288 -0.008904 0.009261 0.006659 -0.018012 0.000527 0.017486 1.946775 2.483384 -0.466965 0.143827 1.685482 -0.113847 1.671458 0.000341 22 H -0.701342 3.994960 14.032642 0.357342 0.484961 0.28191111E+01 0.22005250E+02 1.156939 1.087277 -1.232579 2.427664 0.999790 2.522578 6.979015 0.498991 1.572532 -0.652473 0.008984 -0.010614 0.003316 0.014296 -0.004345 0.007431 0.005550 -0.002541 0.054659 -0.016140 -0.004583 0.020723 1.199792 1.183778 -0.288505 -0.052354 1.434053 0.093811 0.981546 0.000037 23 H -1.708674 4.895011 13.322371 0.338706 0.549926 0.34451156E+01 0.27540202E+02 1.148847 1.119012 -1.104891 2.491106 0.999929 2.277958 5.852678 0.562142 1.363003 -0.694243 -0.014407 0.009424 -0.017566 0.024596 -0.019437 0.008445 0.005759 -0.002525 0.030127 -0.027240 0.011885 0.015355 1.156702 1.070129 -0.025911 0.157163 1.090174 -0.020663 1.309802 -0.000007 24 H -0.808796 9.174197 9.751822 0.360808 0.556828 0.33597218E+01 0.26582418E+02 1.143508 1.093147 -1.195782 2.469179 0.999788 2.166941 5.466550 0.580403 1.333782 -0.700828 0.017094 0.019694 -0.015568 0.030371 0.018988 0.005735 -0.013358 0.006317 0.020410 -0.028230 0.009772 0.018457 1.162504 1.012767 0.077278 0.002336 1.131933 -0.253807 1.342813 -0.000006 25 H -1.648278 8.053082 10.442896 0.351933 0.556444 0.33550488E+01 0.26660984E+02 1.157885 1.103099 -1.195891 2.458389 0.999810 2.265473 5.815981 0.566718 1.360071 -0.694153 -0.013223 -0.019279 0.010220 0.025514 0.019439 0.007863 -0.016225 0.001809 0.015106 -0.030437 0.009931 0.020507 1.177071 1.321777 0.282716 0.110389 1.168603 0.006130 1.040833 -0.000008 26 H -1.394694 10.074248 0.076786 0.321813 0.647359 0.43152508E+01 0.37214316E+02 1.368304 1.316699 -1.309764 2.358564 0.997972 2.822190 8.027832 0.471415 1.506602 -0.663966 -0.005502 0.018822 0.001923 0.019703 0.002449 -0.004005 0.007482 -0.011786 0.033895 -0.013375 -0.001934 0.015309 1.411480 1.497937 -0.344512 -0.015605 1.479861 -0.020552 1.256641 -0.000263 27 H -0.567107 9.237359 0.940628 0.326486 0.612320 0.40340603E+01 0.33872853E+02 1.293924 1.258753 -1.013095 2.538881 0.999845 2.431666 6.609101 0.495252 1.472889 -0.674345 0.014882 -0.001648 0.026119 0.030106 -0.007285 0.007956 0.004062 0.004279 0.020820 -0.014227 0.002449 0.011779 1.320028 1.229459 -0.065870 0.056941 1.130755 -0.066144 1.599870 0.000136 28 H 4.342359 14.415017 7.392572 0.114257 1.164667 0.85641763E+01 0.85743609E+02 1.827201 1.705196 -1.379849 2.213793 0.994757 3.798884 10.831554 0.480503 1.273193 -0.707995 0.002716 0.034905 0.015271 0.038196 0.000512 0.000731 0.006193 -0.022705 -0.004663 -0.010634 -0.003904 0.014538 1.901318 1.719159 -0.019555 -0.174207 2.207032 0.472905 1.777762 0.000495 29 H 5.826923 11.609070 4.870152 0.115157 1.243158 0.92295368E+01 0.94242000E+02 1.920079 1.780304 -1.385975 2.216478 0.993375 3.845532 11.108442 0.465803 1.287773 -0.705292 0.024075 -0.010315 -0.028313 0.038570 -0.004407 -0.010383 0.001894 0.005770 0.007708 -0.009171 -0.004415 0.013586 2.006418 2.217615 -0.170001 -0.557754 1.907325 0.318765 1.894313 0.000647 30 H 2.430312 10.862187 6.947213 0.120602 1.421063 0.11267355E+02 0.11961344E+03 2.024931 1.914723 -1.512839 2.163544 0.991822 3.769054 10.710362 0.472854 1.220172 -0.722754 -0.026248 -0.027634 0.010365 0.039497 0.011543 0.000688 -0.002788 0.001174 -0.015237 -0.010243 -0.003961 0.014204 2.051383 2.234963 0.368917 -0.313289 2.169565 0.019315 1.749621 0.000340 31 H 4.438649 1.972216 8.573157 0.093203 1.259984 0.95517099E+01 0.97859161E+02 1.914256 1.795890 -1.131664 2.333308 0.995430 3.707886 10.547211 0.472146 1.266221 -0.711985 -0.029068 0.011367 0.039760 0.050546 -0.017307 -0.011900 0.000901 0.007393 0.007615 -0.021146 -0.000612 0.021758 1.975247 1.771127 -0.033040 -0.401612 1.553422 0.021051 2.601191 0.000279 32 H 3.929510 3.227549 6.734132 0.146724 1.101283 0.81262009E+01 0.79465179E+02 1.729997 1.645818 -0.821466 2.507322 0.999485 3.203295 8.724285 0.501083 1.249992 -0.718711 -0.028596 0.021501 0.002949 0.035899 -0.013753 -0.009079 -0.003628 0.006079 0.022150 -0.020453 0.005629 0.014824 1.762632 1.867741 -0.410615 0.094400 1.892457 -0.110254 1.527699 0.000366 33 H 6.881117 1.318495 4.716580 0.136446 1.088380 0.80017949E+01 0.77048849E+02 1.629649 1.565434 -0.867018 2.473751 0.999191 3.146902 8.188652 0.553878 1.148453 -0.742657 0.020379 -0.007297 -0.024036 0.032346 -0.017445 -0.007679 -0.006662 -0.000020 0.017307 -0.023808 0.009162 0.014646 1.637419 1.581716 -0.090958 -0.286737 1.388468 0.040768 1.942073 0.000332 34 H 7.302005 0.116849 6.628551 0.094033 1.197601 0.86271964E+01 0.86079474E+02 1.841317 1.697162 -1.023806 2.380721 0.997357 3.622694 10.136040 0.490307 1.252012 -0.714716 0.034301 -0.034592 -0.005961 0.049079 -0.011501 -0.009979 0.004174 0.007535 0.007669 -0.013893 -0.004171 0.018064 1.929108 2.090251 -0.685199 0.112212 2.113775 -0.158986 1.583300 0.000307 35 H -4.140568 13.603393 2.835323 0.095812 1.319162 0.96876797E+01 0.99319003E+02 1.961317 1.799622 -1.022893 2.390697 0.996634 3.616894 10.196115 0.476562 1.253644 -0.715809 -0.038853 -0.027957 -0.002890 0.047953 0.011684 -0.001922 0.007619 0.006845 -0.000198 -0.015599 0.002558 0.013041 2.036497 2.204355 0.691286 -0.127080 2.279536 0.009420 1.625599 0.000331 36 H -2.608654 13.472333 1.147951 0.144283 1.041854 0.72746983E+01 0.69646485E+02 1.686267 1.566925 -1.082846 2.380521 0.996969 3.365916 9.264508 0.505486 1.265647 -0.711852 -0.006675 -0.022963 -0.023486 0.033518 0.008982 -0.010147 0.007294 0.009205 -0.004410 -0.017870 0.004446 0.013424 1.751858 1.380864 0.128886 0.017854 1.941662 0.571930 1.933047 0.000373 37 H 4.774310 0.811624 2.823805 0.120972 1.137774 0.83894117E+01 0.82719028E+02 1.740893 1.647220 -1.080860 2.360042 0.996751 3.493713 9.563486 0.512188 1.212838 -0.723947 0.021500 0.019107 0.000366 0.028766 0.012594 -0.010375 0.007529 0.008220 0.001013 -0.020653 0.005855 0.014798 1.771294 1.903204 0.511124 0.024406 1.870703 0.158656 1.539974 0.000341 38 H 3.189977 0.838468 4.482383 0.086257 1.099750 0.81756568E+01 0.82060636E+02 1.855899 1.741043 -1.441008 2.181999 0.991625 4.089641 12.226823 0.438901 1.390360 -0.682865 0.002021 0.032357 0.034065 0.047026 0.005858 -0.002571 0.010192 -0.007238 0.016422 -0.013058 -0.000717 0.013775 1.915178 1.608143 0.117866 0.072374 2.053893 0.568929 2.083499 0.000217 39 H -2.329025 13.612867 5.741673 0.087557 1.326604 0.10051272E+02 0.10383240E+03 1.947637 1.816271 -1.187990 2.298583 0.995562 3.710817 10.445474 0.481751 1.230755 -0.720276 0.012095 -0.022685 -0.040488 0.047960 -0.014833 -0.005659 0.013376 0.016233 0.013160 -0.022329 -0.000554 0.022883 2.016016 1.579185 0.018558 0.109724 1.840681 0.491600 2.628180 0.000235 40 H -0.680416 13.376011 7.329224 0.146071 1.073196 0.79522914E+01 0.77958608E+02 1.734083 1.651907 -1.097682 2.372416 0.997451 3.416028 9.558809 0.485539 1.286797 -0.707900 0.029929 -0.015987 -0.009405 0.035210 -0.005970 -0.001264 0.012077 0.009456 0.028070 -0.016731 0.000545 0.016186 1.767953 2.172491 -0.431150 0.032273 1.646480 0.079242 1.484887 0.000371 41 H -2.895774 15.671929 9.824769 0.148100 0.969304 0.67611103E+01 0.63741626E+02 1.629680 1.529134 -0.920936 2.463811 0.998615 3.291288 9.075996 0.500953 1.296893 -0.705459 -0.004880 0.017575 0.030230 0.035306 -0.010392 0.005704 0.005417 0.011218 0.011953 -0.016611 0.005793 0.010818 1.683862 1.462024 -0.068263 -0.099567 1.467538 0.389677 2.122022 0.000464 42 H 0.961375 0.080531 8.145075 0.101331 1.266497 0.93031918E+01 0.93951887E+02 1.881162 1.744129 -0.947473 2.430596 0.998067 3.439476 9.469447 0.494625 1.226186 -0.723342 -0.040672 0.029052 0.009643 0.050904 -0.014338 -0.002288 0.008904 0.009261 0.006658 -0.018012 0.000527 0.017486 1.946774 2.483382 -0.466965 -0.143827 1.685483 0.113847 1.671458 0.000341 43 H 4.572800 3.900218 4.434391 0.357342 0.484961 0.28191091E+01 0.22005230E+02 1.156938 1.087277 -1.232578 2.427664 0.999790 2.522577 6.979011 0.498991 1.572532 -0.652473 -0.008984 0.010614 0.003316 0.014296 -0.004345 -0.007431 -0.005550 -0.002541 0.054659 -0.016140 -0.004583 0.020723 1.199792 1.183778 -0.288505 0.052354 1.434052 -0.093811 0.981546 0.000037 44 H 5.580131 3.000168 3.724121 0.338706 0.549926 0.34451134E+01 0.27540180E+02 1.148847 1.119012 -1.104891 2.491106 0.999929 2.277957 5.852676 0.562142 1.363004 -0.694243 0.014407 -0.009424 -0.017566 0.024596 -0.019437 -0.008445 -0.005759 -0.002525 0.030127 -0.027240 0.011885 0.015355 1.156702 1.070129 -0.025911 -0.157163 1.090174 0.020664 1.309803 -0.000007 45 H -0.746632 14.511338 0.153572 0.360808 0.556828 0.33597190E+01 0.26582389E+02 1.143507 1.093146 -1.195782 2.469180 0.999788 2.166940 5.466546 0.580404 1.333782 -0.700828 -0.017093 -0.019694 -0.015568 0.030371 0.018988 -0.005735 0.013358 0.006317 0.020410 -0.028230 0.009772 0.018457 1.162503 1.012766 0.077278 -0.002336 1.131932 0.253807 1.342812 -0.000006 46 H 0.092851 15.632453 0.844646 0.351933 0.556444 0.33550516E+01 0.26661011E+02 1.157885 1.103100 -1.195891 2.458389 0.999810 2.265473 5.815980 0.566718 1.360071 -0.694153 0.013223 0.019279 0.010220 0.025514 0.019439 -0.007863 0.016225 0.001808 0.015106 -0.030437 0.009931 0.020507 1.177071 1.321777 0.282716 -0.110389 1.168603 -0.006130 1.040833 -0.000008 47 H -0.160733 13.611288 9.675036 0.321812 0.647359 0.43152556E+01 0.37214367E+02 1.368305 1.316700 -1.309762 2.358565 0.997972 2.822191 8.027835 0.471415 1.506602 -0.663967 0.005502 -0.018822 0.001923 0.019703 0.002449 0.004005 -0.007482 -0.011786 0.033895 -0.013375 -0.001934 0.015309 1.411481 1.497938 -0.344513 0.015605 1.479862 0.020553 1.256642 -0.000263 48 H -0.988320 14.448177 10.538878 0.326486 0.612322 0.40340744E+01 0.33872995E+02 1.293925 1.258755 -1.013095 2.538881 0.999845 2.431669 6.609108 0.495253 1.472887 -0.674345 -0.014882 0.001648 0.026119 0.030106 -0.007285 -0.007956 -0.004062 0.004280 0.020820 -0.014227 0.002449 0.011779 1.320030 1.229460 -0.065870 -0.056942 1.130756 0.066144 1.599873 0.000136 49 H 0.470901 6.519838 2.205678 0.114256 1.164666 0.85641625E+01 0.85743434E+02 1.827199 1.705194 -1.379846 2.213795 0.994757 3.798882 10.831545 0.480503 1.273193 -0.707995 0.002716 0.034905 -0.015271 0.038196 0.000512 -0.000731 -0.006193 -0.022705 -0.004663 -0.010634 -0.003904 0.014538 1.901316 1.719157 -0.019556 0.174207 2.207031 -0.472905 1.777761 0.000495 50 H 1.955466 3.713892 4.728098 0.115157 1.243156 0.92295119E+01 0.94241685E+02 1.920077 1.780302 -1.385972 2.216480 0.993375 3.845526 11.108422 0.465803 1.287774 -0.705292 0.024075 -0.010315 0.028313 0.038570 -0.004407 0.010383 -0.001894 0.005770 0.007708 -0.009171 -0.004415 0.013586 2.006416 2.217613 -0.170001 0.557754 1.907322 -0.318763 1.894311 0.000647 51 H 11.728655 2.967008 2.651037 0.120601 1.421062 0.11267344E+02 0.11961329E+03 2.024930 1.914722 -1.512839 2.163544 0.991822 3.769053 10.710357 0.472854 1.220172 -0.722754 -0.026248 -0.027634 -0.010365 0.039497 0.011543 -0.000688 0.002787 0.001174 -0.015237 -0.010243 -0.003961 0.014204 2.051382 2.234960 0.368917 0.313288 2.169565 -0.019315 1.749620 0.000340 52 H 8.310107 9.867394 1.025093 0.093204 1.259983 0.95516960E+01 0.97858987E+02 1.914255 1.795889 -1.131662 2.333309 0.995430 3.707883 10.547202 0.472146 1.266221 -0.711985 -0.029067 0.011367 -0.039760 0.050547 -0.017307 0.011900 -0.000901 0.007393 0.007616 -0.021146 -0.000612 0.021758 1.975245 1.771126 -0.033041 0.401612 1.553421 -0.021052 2.601189 0.000279 53 H 7.800968 11.122727 2.864118 0.146724 1.101283 0.81261954E+01 0.79465112E+02 1.729996 1.645817 -0.821466 2.507322 0.999485 3.203295 8.724284 0.501083 1.249992 -0.718711 -0.028596 0.021501 -0.002949 0.035899 -0.013753 0.009079 0.003627 0.006079 0.022150 -0.020453 0.005629 0.014824 1.762632 1.867740 -0.410615 -0.094400 1.892457 0.110254 1.527699 0.000366 54 H -2.417226 9.213673 4.881670 0.136446 1.088381 0.80017971E+01 0.77048874E+02 1.629649 1.565434 -0.867020 2.473749 0.999191 3.146903 8.188654 0.553878 1.148453 -0.742657 0.020379 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-0.101199 1.984320 0.998827 28.533913 79.521912 0.630127 0.396260 -1.094875 -0.082166 -0.007175 0.111990 0.139085 0.021048 0.046942 0.014036 -0.046241 -0.077846 -0.065737 0.007527 0.058210 10.469143 10.116932 2.175769 -2.403698 10.311451 2.897867 10.979047 0.039718 208 N 8.243243 0.784781 18.384488 -0.712852 28.700916 0.38732891E+03 0.86963565E+04 7.578489 6.115321 0.513897 2.178114 0.998201 29.200889 77.564550 0.753458 0.362068 -1.121149 0.058989 -0.012800 -0.047193 0.076621 0.115411 -0.077563 0.084420 0.037619 0.193313 -0.198984 0.084182 0.114802 8.441704 9.187769 1.127199 -4.034909 5.899852 1.018244 10.237492 -0.002619 209 N 11.290527 0.988476 12.429734 -0.236671 35.897635 0.52839665E+03 0.12821345E+05 9.095847 7.450088 0.003777 2.015972 0.999366 28.266963 78.053350 0.640824 0.393907 -1.097782 -0.098853 0.004671 -0.101841 0.142005 -0.009272 -0.057088 0.012975 -0.046005 -0.078353 -0.075814 0.022312 0.053502 10.227884 11.036493 -2.485119 2.314856 7.035268 1.127577 12.611892 0.047372 210 N 8.331641 1.370603 9.471553 -0.634747 37.337050 0.55590577E+03 0.13797890E+05 9.541998 7.688727 -0.438867 1.857828 0.996088 31.798789 91.744112 0.618808 0.398785 -1.083558 0.032818 -0.030160 0.056734 0.072148 -0.045082 0.000864 -0.001907 -0.001987 0.163703 -0.072380 0.017704 0.054677 11.408201 14.079772 -1.072376 5.504453 7.524829 -0.241955 12.620003 0.029970 211 O 9.396942 9.222674 18.100572 -0.577320 47.046004 0.66451081E+03 0.16851831E+05 10.462533 8.051788 0.035383 2.050139 0.996052 28.629014 77.417662 0.660157 0.365859 -1.133053 0.025768 0.032189 0.011415 0.042783 -0.018144 -0.035736 -0.012465 -0.056309 -0.002892 -0.058057 0.023830 0.034227 12.942078 9.464955 -4.175857 2.200078 18.397082 -5.444749 10.964196 0.037689 212 O -2.805011 11.234839 18.252032 -0.605525 31.046163 0.49322164E+03 0.11551027E+05 7.629336 6.728669 0.854605 2.305884 0.999102 27.813901 71.092010 0.759767 0.344229 -1.156295 -0.021103 -0.042036 -0.008163 0.047739 0.018624 -0.013454 0.050189 0.082796 0.000785 -0.079368 0.033671 0.045697 8.173930 9.723467 1.306700 2.284050 8.016973 0.980043 6.781352 -0.001423 213 O 5.026879 8.579848 16.022743 -0.527532 30.962235 0.47540247E+03 0.11070367E+05 7.770158 6.680666 0.559200 2.224549 0.999094 27.169320 70.041421 0.747130 0.352054 -1.145805 -0.005801 0.008762 -0.035946 0.037450 0.021039 -0.037687 -0.000723 -0.071311 -0.021728 -0.062092 0.014237 0.047855 8.651079 8.995784 2.597628 1.229592 10.329702 -1.300747 6.627752 0.043906 214 O 4.270907 10.105039 14.631956 -0.556020 35.812728 0.51932741E+03 0.12370552E+05 8.663969 7.026962 0.467830 2.200056 0.997622 27.498561 71.834637 0.721162 0.356554 -1.141509 0.026504 -0.033414 0.010127 0.043835 -0.030104 0.026346 0.019940 0.033555 0.009809 -0.053179 0.013687 0.039492 10.243760 13.334315 1.023081 4.553916 9.407819 -0.747308 7.989146 0.043056 215 O 6.794142 14.201689 13.765234 -0.536106 31.904627 0.49386246E+03 0.11655193E+05 8.035806 6.886123 0.369323 2.162584 0.997958 27.605993 72.554262 0.720805 0.360060 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0.49322177E+03 0.11551030E+05 7.629338 6.728669 0.854606 2.305885 0.999102 27.813906 71.092024 0.759767 0.344229 -1.156295 0.021103 0.042036 -0.008163 0.047739 0.018623 0.013454 -0.050189 0.082796 0.000784 -0.079368 0.033671 0.045697 8.173933 9.723471 1.306699 -2.284052 8.016974 -0.980044 6.781355 -0.001423 219 O 6.587494 15.105687 6.424493 -0.527534 30.962310 0.47540382E+03 0.11070407E+05 7.770172 6.680676 0.559200 2.224548 0.999094 27.169350 70.041532 0.747129 0.352054 -1.145805 0.005801 -0.008762 -0.035945 0.037450 0.021038 0.037687 0.000723 -0.071312 -0.021727 -0.062092 0.014237 0.047855 8.651096 8.995802 2.597636 -1.229595 10.329723 1.300749 6.627764 0.043906 220 O 7.343465 13.580497 5.033706 -0.556023 35.812829 0.51932892E+03 0.12370598E+05 8.663986 7.026973 0.467830 2.200055 0.997622 27.498605 71.834795 0.721162 0.356554 -1.141509 -0.026504 0.033414 0.010127 0.043835 -0.030104 -0.026346 -0.019940 0.033555 0.009810 -0.053179 0.013687 0.039492 10.243783 13.334349 1.023089 -4.553933 9.407835 0.747307 7.989166 0.043056 221 O 4.820231 9.483846 4.166984 -0.536103 31.904571 0.49386156E+03 0.11655166E+05 8.035797 6.886118 0.369322 2.162585 0.997958 27.605961 72.554160 0.720805 0.360060 -1.134991 -0.032628 -0.010321 0.023467 0.041495 -0.032521 -0.001138 0.024684 0.037634 0.041706 -0.051386 0.012025 0.039361 9.177498 7.420797 -1.594306 -2.707410 10.653854 3.498244 9.457842 0.047690 222 O 3.387408 8.767122 5.671798 -0.531634 28.278441 0.45785893E+03 0.10577118E+05 7.283219 6.550833 0.576790 2.224619 0.999315 27.354337 70.564611 0.754359 0.351474 -1.144649 0.005611 0.005287 -0.026548 0.027645 0.026714 0.021493 -0.031938 -0.041557 -0.098054 -0.061353 0.006071 0.055282 7.839234 6.662600 1.479670 -0.947876 11.131716 0.810031 5.723388 0.048686 223 O -1.654027 6.567683 1.095928 -0.577320 47.046010 0.66451100E+03 0.16851837E+05 10.462534 8.051790 0.035382 2.050139 0.996052 28.629015 77.417669 0.660157 0.365859 -1.133053 -0.025768 -0.032189 -0.011415 0.042783 -0.018144 -0.035735 -0.012465 -0.056309 -0.002892 -0.058057 0.023830 0.034227 12.942079 9.464956 -4.175857 2.200077 18.397085 -5.444748 10.964197 0.037690 224 O 10.547926 4.555518 0.944468 -0.605525 31.046167 0.49322168E+03 0.11551028E+05 7.629337 6.728670 0.854603 2.305884 0.999102 27.813897 71.092004 0.759766 0.344229 -1.156294 0.021103 0.042036 0.008163 0.047739 0.018623 -0.013454 0.050189 0.082796 0.000783 -0.079368 0.033671 0.045697 8.173932 9.723469 1.306700 2.284051 8.016974 0.980043 6.781353 -0.001423 225 O 2.716036 7.210509 3.173757 -0.527531 30.962200 0.47540182E+03 0.11070348E+05 7.770151 6.680660 0.559201 2.224549 0.999094 27.169308 70.041371 0.747131 0.352054 -1.145805 0.005801 -0.008762 0.035946 0.037451 0.021039 -0.037687 -0.000723 -0.071310 -0.021729 -0.062092 0.014237 0.047855 8.651071 8.995774 2.597624 1.229590 10.329692 -1.300745 6.627746 0.043906 226 O 3.472008 5.685318 4.564544 -0.556019 35.812690 0.51932674E+03 0.12370533E+05 8.663963 7.026957 0.467830 2.200056 0.997622 27.498543 71.834580 0.721163 0.356554 -1.141509 -0.026504 0.033414 -0.010127 0.043835 -0.030103 0.026346 0.019940 0.033555 0.009808 -0.053179 0.013687 0.039492 10.243753 13.334305 1.023079 4.553913 9.407812 -0.747307 7.989141 0.043057 227 O 0.948773 1.588668 5.431266 -0.536107 31.904669 0.49386325E+03 0.11655217E+05 8.035814 6.886130 0.369324 2.162584 0.997958 27.606009 72.554325 0.720804 0.360060 -1.134991 -0.032628 -0.010320 -0.023466 0.041494 -0.032520 0.001138 -0.024684 0.037635 0.041707 -0.051386 0.012026 0.039361 9.177520 7.420809 -1.594312 2.707417 10.653885 -3.498257 9.457866 0.047689 228 O 12.685750 0.871944 3.926452 -0.531637 28.278538 0.45786091E+03 0.10577175E+05 7.283236 6.550848 0.576791 2.224618 0.999315 27.354383 70.564768 0.754358 0.351474 -1.144649 0.005610 0.005288 0.026548 0.027644 0.026714 -0.021494 0.031939 -0.041556 -0.098054 -0.061354 0.006072 0.055282 7.839254 6.662618 1.479676 0.947879 11.131745 -0.810036 5.723400 0.048685 229 O 5.525485 1.327495 10.694178 -0.577314 47.045748 0.66450693E+03 0.16851707E+05 10.462495 8.051763 0.035378 2.050139 0.996052 28.628926 77.417352 0.660158 0.365859 -1.133053 0.025769 0.032189 -0.011416 0.042784 -0.018145 0.035735 0.012465 -0.056310 -0.002893 -0.058057 0.023829 0.034228 12.942025 9.464917 -4.175837 -2.200064 18.397008 5.444719 10.964150 0.037690 230 O 6.493332 3.339661 10.542718 -0.605525 31.046162 0.49322151E+03 0.11551023E+05 7.629335 6.728668 0.854606 2.305885 0.999102 27.813900 71.092003 0.759767 0.344229 -1.156295 -0.021103 -0.042035 0.008163 0.047738 0.018623 0.013455 -0.050189 0.082796 0.000784 -0.079368 0.033671 0.045697 8.173931 9.723468 1.306699 -2.284051 8.016971 -0.980044 6.781353 -0.001423 231 O 1.155421 0.684670 12.772007 -0.527533 30.962272 0.47540321E+03 0.11070389E+05 7.770166 6.680672 0.559197 2.224548 0.999094 27.169328 70.041460 0.747129 0.352054 -1.145805 -0.005801 0.008762 0.035945 0.037450 0.021038 0.037687 0.000723 -0.071311 -0.021726 -0.062092 0.014238 0.047855 8.651089 8.995794 2.597631 -1.229594 10.329712 1.300750 6.627761 0.043906 232 O 0.399450 2.209860 14.162794 -0.556021 35.812751 0.51932742E+03 0.12370553E+05 8.663972 7.026962 0.467831 2.200056 0.997622 27.498578 71.834693 0.721162 0.356554 -1.141509 0.026504 -0.033414 -0.010126 0.043835 -0.030104 -0.026346 -0.019940 0.033555 0.009809 -0.053179 0.013687 0.039492 10.243766 13.334327 1.023083 -4.553924 9.407819 0.747307 7.989152 0.043056 233 O 2.922684 6.306511 15.029516 -0.536104 31.904620 0.49386249E+03 0.11655194E+05 8.035805 6.886124 0.369322 2.162584 0.997958 27.605984 72.554240 0.720805 0.360060 -1.134991 0.032628 0.010321 -0.023467 0.041495 -0.032521 -0.001138 0.024684 0.037635 0.041706 -0.051386 0.012025 0.039361 9.177508 7.420805 -1.594308 -2.707413 10.653868 3.498249 9.457852 0.047690 234 O 4.355507 7.023235 13.524702 -0.531635 28.278441 0.45785896E+03 0.10577118E+05 7.283217 6.550831 0.576793 2.224619 0.999315 27.354348 70.564629 0.754359 0.351473 -1.144649 -0.005610 -0.005287 0.026548 0.027645 0.026714 0.021493 -0.031938 -0.041556 -0.098054 -0.061353 0.006071 0.055282 7.839232 6.662599 1.479670 -0.947876 11.131711 0.810030 5.723386 0.048685 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 11.999801 The total net atomic charge of the unit cell is -0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 202074 The rms potential error without charges in kcal/mol is= 7.08953 The rms potential error with partial charges in kcal/mol is= 1.33264 The RRMSE value at monopole order= 0.18797 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.32957 The RRMSE value at monopole order with cloud penetration is= 0.18754 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.60122 The RRMSE value at dipole order= 0.08480 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.58959 The RRMSE value at dipole order with cloud penetration= 0.08316 ****************************************************** 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.