136 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.967700 0.000000 0.000000 }, { 0.000000 12.967700 0.000000 }, { 0.000000 0.000000 13.545000 }] Ag 10.787959 4.300478 10.123533 0.267041 Ag 8.663591 2.183372 10.123533 0.267041 Ag 8.667222 4.304109 3.351033 0.267041 Ag 10.784328 2.179741 3.351033 0.267041 Ag 2.179741 8.667222 3.421467 0.267041 Ag 4.304109 10.784328 3.421467 0.267041 Ag 4.300478 8.663591 10.193967 0.267041 Ag 2.183372 10.787959 10.193967 0.267041 H 0.982952 4.078342 10.594899 0.157117 H 1.378467 4.787675 9.214664 0.176840 H 2.024258 5.294712 10.589481 0.165875 H 0.374767 10.228922 13.425804 0.181150 H 1.320112 11.096461 0.838435 0.180047 H 0.098555 10.269122 1.457442 0.156543 H 5.500898 2.405508 10.594899 0.157117 H 5.105383 1.696175 9.214664 0.176840 H 4.459592 1.189138 10.589481 0.165875 H 6.109083 9.222628 13.425804 0.181150 H 5.163738 8.355089 0.838435 0.180047 H 6.385295 9.182428 1.457442 0.156543 H 8.889358 7.466802 3.822399 0.157117 H 8.180025 7.862317 2.442163 0.176840 H 7.672988 8.508108 3.816981 0.165875 H 2.738778 6.858617 6.653304 0.181151 H 1.871239 7.803962 7.610935 0.180047 H 2.698578 6.582405 8.229942 0.156543 H 10.562192 11.984748 3.822399 0.157117 H 11.271525 11.589233 2.442163 0.176840 H 11.778562 10.943442 3.816981 0.165875 H 3.745072 12.592933 6.653304 0.181151 H 4.612611 11.647588 7.610935 0.180047 H 3.785272 12.869145 8.229942 0.156543 H 11.984748 8.889358 2.950101 0.157117 H 11.589233 8.180025 4.330336 0.176840 H 10.943442 7.672988 2.955519 0.165875 H 12.592933 2.738778 0.119196 0.181151 H 11.647588 1.871239 12.706565 0.180047 H 12.869145 2.698578 12.087558 0.156543 H 7.466802 10.562192 2.950101 0.157117 H 7.862317 11.271525 4.330336 0.176840 H 8.508108 11.778562 2.955519 0.165875 H 6.858617 3.745072 0.119196 0.181151 H 7.803962 4.612611 12.706565 0.180047 H 6.582405 3.785272 12.087558 0.156543 H 4.078342 5.500898 9.722601 0.157117 H 4.787675 5.105383 11.102837 0.176840 H 5.294712 4.459592 9.728019 0.165875 H 10.228922 6.109083 6.891696 0.181151 H 11.096461 5.163738 5.934064 0.180047 H 10.269122 6.385295 5.315058 0.156543 H 2.405508 0.982952 9.722601 0.157117 H 1.696175 1.378467 11.102837 0.176840 H 1.189138 2.024258 9.728019 0.165875 H 9.222628 0.374767 6.891696 0.181151 H 8.355089 1.320112 5.934064 0.180047 H 9.182428 0.098555 5.315058 0.156543 C 1.595027 8.071096 11.701525 0.560606 C 0.744346 7.250241 12.655094 -0.067998 C 12.923610 6.254322 12.159346 0.013104 C 0.756017 7.536827 0.502520 0.003797 C 1.215073 4.931616 10.170940 -0.462994 C 0.793623 10.273012 0.766647 -0.454205 C 4.888823 11.380454 11.701525 0.560606 C 5.739504 12.201309 12.655094 -0.067998 C 6.527940 0.229528 12.159346 0.013104 C 5.727833 11.914723 0.502520 0.003797 C 5.268777 1.552234 10.170940 -0.462994 C 5.690227 9.178538 0.766647 -0.454205 C 4.896604 8.078877 4.929025 0.560606 C 5.717459 7.228196 5.882594 -0.067998 C 6.713378 6.439760 5.386846 0.013104 C 5.430873 7.239867 7.275019 0.003797 C 8.036084 7.698923 3.398440 -0.462994 C 2.694688 7.277473 7.539147 -0.454205 C 1.587246 11.372673 4.929025 0.560606 C 0.766391 12.223354 5.882594 -0.067998 C 12.738172 0.044090 5.386846 0.013105 C 1.052977 12.211683 7.275019 0.003797 C 11.415466 11.752627 3.398440 -0.462994 C 3.789162 12.174077 7.539147 -0.454205 C 11.372673 4.896604 1.843475 0.560606 C 12.223354 5.717459 0.889906 -0.067998 C 0.044090 6.713378 1.385654 0.013104 C 12.211683 5.430873 13.042481 0.003797 C 11.752627 8.036084 3.374059 -0.462994 C 12.174077 2.694688 12.778353 -0.454205 C 8.078877 1.587246 1.843475 0.560606 C 7.228196 0.766391 0.889906 -0.067998 C 6.439760 12.738172 1.385654 0.013104 C 7.239867 1.052977 13.042481 0.003797 C 7.698923 11.415466 3.374059 -0.462994 C 7.277473 3.789162 12.778353 -0.454205 C 8.071096 4.888823 8.615974 0.560606 C 7.250241 5.739504 7.662407 -0.067998 C 6.254322 6.527940 8.158153 0.013104 C 7.536827 5.727833 6.269980 0.003797 C 4.931616 5.268777 10.146560 -0.462994 C 10.273012 5.690227 6.005853 -0.454205 C 11.380454 1.595027 8.615974 0.560606 C 12.201309 0.744346 7.662407 -0.067998 C 0.229528 12.923610 8.158153 0.013104 C 11.914723 0.756017 6.269980 0.003797 C 1.552234 1.215073 10.146560 -0.462994 C 9.178538 0.793623 6.005853 -0.454205 S 12.819868 6.100006 10.380888 0.090897 S 1.890691 8.827113 0.995558 0.079334 S 6.631682 0.383844 10.380888 0.090897 S 4.593159 10.624437 0.995558 0.079334 S 6.867694 6.336018 3.608388 0.090897 S 4.140587 8.374541 7.768058 0.079334 S 12.583856 0.147832 3.608388 0.090897 S 2.343263 11.077009 7.768058 0.079334 S 0.147832 6.867694 3.164112 0.090897 S 11.077009 4.140587 12.549443 0.079334 S 6.336018 12.583856 3.164112 0.090897 S 8.374541 2.343263 12.549443 0.079334 S 6.100006 6.631682 9.936612 0.090897 S 8.827113 4.593159 5.776942 0.079334 S 0.383844 12.819868 9.936612 0.090897 S 10.624437 1.890691 5.776942 0.079334 O 1.113925 9.146119 11.335810 -0.516385 O 2.718030 7.589995 11.396763 -0.530771 O 5.369925 10.305431 11.335810 -0.516385 O 3.765820 11.861555 11.396763 -0.530771 O 3.821581 7.597775 4.563311 -0.516385 O 5.377705 9.201880 4.624263 -0.530771 O 2.662269 11.853775 4.563311 -0.516385 O 1.106145 10.249670 4.624263 -0.530771 O 11.853775 3.821581 2.209189 -0.516385 O 10.249670 5.377705 2.148237 -0.530771 O 7.597775 2.662269 2.209189 -0.516385 O 9.201880 1.106145 2.148237 -0.530771 O 9.146119 5.369925 8.981690 -0.516385 O 7.589995 3.765820 8.920737 -0.530771 O 10.305431 1.113925 8.981690 -0.516385 O 11.861555 2.718030 8.920737 -0.530771 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 Ag 10.787959 4.300478 10.123533 0.267041 204.955061 0.56725119E+04 0.22949178E+06 27.618736 24.572060 1.603384 2.128957 0.998736 89.145500 243.027175 0.379293 0.399153 -1.187861 -0.028260 -0.006819 -0.242913 0.244647 -0.137773 -0.017326 -0.014248 -0.014042 0.086782 -0.155136 0.031620 0.123516 31.263222 35.492733 2.804748 11.199927 24.816476 4.888729 33.480455 0.000001 2 Ag 8.663591 2.183372 10.123533 0.267041 204.955050 0.56725116E+04 0.22949176E+06 27.618734 24.572060 1.603384 2.128957 0.998736 89.145499 243.027169 0.379293 0.399153 -1.187861 0.028260 0.006819 -0.242914 0.244647 -0.137773 0.017326 0.014248 -0.014042 0.086782 -0.155136 0.031620 0.123516 31.263220 35.492730 2.804748 -11.199926 24.816476 -4.888729 33.480453 0.000001 3 Ag 8.667222 4.304109 3.351033 0.267041 204.955017 0.56725116E+04 0.22949176E+06 27.618732 24.572060 1.603384 2.128957 0.998736 89.145501 243.027179 0.379293 0.399153 -1.187861 0.006819 -0.028260 -0.242914 0.244647 0.137773 0.014248 -0.017326 0.014042 0.086782 -0.155136 0.031620 0.123516 31.263214 24.816469 -2.804753 -4.888730 35.492720 11.199925 33.480453 0.000001 4 Ag 10.784328 2.179741 3.351033 0.267041 204.955013 0.56725114E+04 0.22949175E+06 27.618732 24.572059 1.603384 2.128957 0.998736 89.145499 243.027173 0.379293 0.399153 -1.187861 -0.006819 0.028260 -0.242914 0.244647 0.137773 -0.014248 0.017326 0.014042 0.086782 -0.155136 0.031620 0.123516 31.263214 24.816469 -2.804752 4.888729 35.492721 -11.199926 33.480453 0.000001 5 Ag 2.179741 8.667222 3.421467 0.267041 204.955030 0.56725116E+04 0.22949176E+06 27.618733 24.572060 1.603384 2.128957 0.998736 89.145501 243.027179 0.379293 0.399153 -1.187861 0.028260 0.006819 0.242914 0.244647 -0.137773 -0.017326 -0.014248 -0.014042 0.086782 -0.155136 0.031620 0.123516 31.263217 35.492723 2.804754 11.199928 24.816472 4.888731 33.480456 0.000001 6 Ag 4.304109 10.784328 3.421467 0.267041 204.955015 0.56725111E+04 0.22949174E+06 27.618732 24.572058 1.603384 2.128957 0.998736 89.145498 243.027166 0.379294 0.399153 -1.187861 -0.028260 -0.006819 0.242914 0.244647 -0.137773 0.017326 0.014248 -0.014042 0.086782 -0.155136 0.031620 0.123516 31.263215 35.492721 2.804753 -11.199927 24.816470 -4.888731 33.480454 0.000001 7 Ag 4.300478 8.663591 10.193967 0.267041 204.955020 0.56725110E+04 0.22949174E+06 27.618732 24.572058 1.603384 2.128957 0.998736 89.145500 243.027175 0.379294 0.399153 -1.187861 -0.006819 0.028260 0.242913 0.244647 0.137773 0.014248 -0.017326 0.014042 0.086782 -0.155136 0.031620 0.123516 31.263215 24.816470 -2.804751 -4.888727 35.492726 11.199925 33.480450 0.000001 8 Ag 2.183372 10.787959 10.193967 0.267041 204.955008 0.56725107E+04 0.22949172E+06 27.618731 24.572057 1.603384 2.128957 0.998736 89.145499 243.027168 0.379294 0.399153 -1.187861 0.006819 -0.028260 0.242913 0.244647 0.137773 -0.014248 0.017326 0.014042 0.086782 -0.155136 0.031620 0.123516 31.263213 24.816469 -2.804751 4.888727 35.492723 -11.199924 33.480448 0.000001 9 H 0.982952 4.078342 10.594899 0.157117 0.992297 0.72557122E+01 0.70038614E+02 1.689953 1.604651 -1.300572 2.273738 0.995382 3.543149 10.080776 0.476800 1.330799 -0.696759 -0.005807 -0.015285 0.010342 0.019347 0.000831 -0.000622 -0.003941 0.002232 0.001438 -0.004498 0.000559 0.003939 1.730433 1.505579 0.308916 -0.178419 2.181844 -0.249065 1.503876 0.000001 10 H 1.378467 4.787675 9.214664 0.176840 0.969058 0.71548228E+01 0.67815785E+02 1.595061 1.546966 -0.743376 2.555060 0.999921 3.055630 8.209559 0.515205 1.254279 -0.717658 -0.000095 -0.005278 -0.021960 0.022585 -0.008617 0.000762 0.001175 0.003019 0.025217 -0.013041 0.004538 0.008503 1.604314 1.375166 0.066403 -0.127530 1.405933 0.045495 2.031843 0.000002 11 H 2.024258 5.294712 10.589481 0.165875 1.008519 0.75141779E+01 0.72965932E+02 1.689801 1.620055 -1.284301 2.280958 0.996728 3.494695 9.881479 0.481569 1.309813 -0.701500 0.015557 0.007398 0.014216 0.022335 -0.003353 0.003847 -0.000410 0.001580 0.001654 -0.004790 -0.000745 0.005534 1.719738 2.038342 0.371679 0.167114 1.639773 0.191647 1.481098 0.000001 12 H 0.374767 10.228922 13.425804 0.181150 1.005079 0.75264868E+01 0.72468102E+02 1.647451 1.594826 -1.051634 2.405480 0.998663 3.183324 8.706369 0.501979 1.267260 -0.713634 -0.010483 -0.001042 -0.022494 0.024838 -0.001954 0.005206 -0.000947 0.002520 -0.009997 -0.006280 -0.000346 0.006626 1.659805 1.404224 0.024548 0.183194 1.433069 0.134055 2.142121 0.000001 13 H 1.320112 11.096461 0.838435 0.180047 1.104731 0.85286938E+01 0.85317611E+02 1.810636 1.744159 -0.998497 2.438616 0.998128 3.324973 9.482861 0.457751 1.337584 -0.699169 0.010017 0.019144 -0.002505 0.021751 0.001609 0.001839 -0.004876 -0.007103 -0.021991 -0.009341 0.000522 0.008819 1.831714 1.841991 0.467597 -0.014252 2.118200 0.057045 1.534949 0.000002 14 H 0.098555 10.269122 1.457442 0.156543 0.988675 0.71867387E+01 0.69228194E+02 1.692321 1.602831 -1.127691 2.356063 0.996533 3.499237 9.955238 0.474330 1.340524 -0.695283 -0.013536 -0.000316 0.013246 0.018941 0.000008 -0.002706 -0.002580 0.001694 0.007654 -0.003743 -0.001140 0.004883 1.737849 1.798619 0.009019 -0.567010 1.429269 0.012945 1.985659 0.000001 15 H 5.500898 2.405508 10.594899 0.157117 0.992297 0.72557122E+01 0.70038614E+02 1.689953 1.604651 -1.300572 2.273738 0.995382 3.543149 10.080776 0.476800 1.330799 -0.696759 0.005807 0.015285 0.010342 0.019347 0.000831 0.000622 0.003941 0.002232 0.001438 -0.004498 0.000559 0.003939 1.730433 1.505579 0.308916 0.178419 2.181844 0.249065 1.503876 0.000001 16 H 5.105383 1.696175 9.214664 0.176840 0.969058 0.71548241E+01 0.67815800E+02 1.595061 1.546966 -0.743376 2.555060 0.999921 3.055630 8.209559 0.515205 1.254279 -0.717658 0.000095 0.005278 -0.021960 0.022585 -0.008617 -0.000762 -0.001175 0.003019 0.025217 -0.013041 0.004538 0.008503 1.604314 1.375166 0.066403 0.127530 1.405933 -0.045495 2.031844 0.000002 17 H 4.459592 1.189138 10.589481 0.165875 1.008519 0.75141779E+01 0.72965932E+02 1.689801 1.620055 -1.284301 2.280958 0.996728 3.494695 9.881479 0.481569 1.309813 -0.701500 -0.015557 -0.007398 0.014216 0.022335 -0.003353 -0.003847 0.000410 0.001580 0.001654 -0.004790 -0.000745 0.005534 1.719738 2.038342 0.371679 -0.167114 1.639773 -0.191647 1.481098 0.000001 18 H 6.109083 9.222628 13.425804 0.181150 1.005080 0.75264896E+01 0.72468131E+02 1.647450 1.594826 -1.051634 2.405480 0.998663 3.183325 8.706370 0.501980 1.267259 -0.713634 0.010483 0.001042 -0.022494 0.024838 -0.001954 -0.005206 0.000947 0.002520 -0.009997 -0.006280 -0.000346 0.006626 1.659805 1.404224 0.024548 -0.183194 1.433069 -0.134055 2.142121 0.000001 19 H 5.163738 8.355089 0.838435 0.180047 1.104731 0.85286938E+01 0.85317611E+02 1.810636 1.744159 -0.998497 2.438616 0.998128 3.324973 9.482861 0.457751 1.337584 -0.699169 -0.010017 -0.019144 -0.002505 0.021751 0.001609 -0.001839 0.004876 -0.007103 -0.021991 -0.009341 0.000522 0.008819 1.831714 1.841991 0.467597 0.014252 2.118200 -0.057045 1.534949 0.000002 20 H 6.385295 9.182428 1.457442 0.156543 0.988675 0.71867381E+01 0.69228188E+02 1.692321 1.602831 -1.127691 2.356063 0.996533 3.499237 9.955239 0.474330 1.340525 -0.695283 0.013536 0.000316 0.013246 0.018941 0.000008 0.002706 0.002580 0.001694 0.007654 -0.003743 -0.001140 0.004883 1.737849 1.798619 0.009019 0.567010 1.429269 -0.012945 1.985659 0.000001 21 H 8.889358 7.466802 3.822399 0.157117 0.992297 0.72557119E+01 0.70038611E+02 1.689953 1.604651 -1.300571 2.273738 0.995382 3.543149 10.080776 0.476800 1.330799 -0.696759 0.015285 -0.005807 0.010342 0.019347 -0.000831 0.003941 -0.000622 -0.002232 0.001438 -0.004498 0.000559 0.003939 1.730433 2.181844 -0.308916 0.249064 1.505579 -0.178418 1.503876 0.000001 22 H 8.180025 7.862317 2.442163 0.176840 0.969058 0.71548278E+01 0.67815845E+02 1.595061 1.546967 -0.743376 2.555060 0.999921 3.055630 8.209560 0.515205 1.254279 -0.717658 0.005278 -0.000095 -0.021960 0.022585 0.008617 -0.001175 0.000762 -0.003019 0.025217 -0.013041 0.004538 0.008503 1.604315 1.405934 -0.066403 -0.045495 1.375166 -0.127530 2.031844 0.000002 23 H 7.672988 8.508108 3.816981 0.165875 1.008519 0.75141784E+01 0.72965939E+02 1.689801 1.620055 -1.284301 2.280958 0.996728 3.494695 9.881480 0.481569 1.309813 -0.701500 -0.007398 0.015557 0.014216 0.022335 0.003353 0.000410 0.003847 -0.001580 0.001654 -0.004790 -0.000745 0.005534 1.719738 1.639773 -0.371679 -0.191647 2.038343 0.167113 1.481099 0.000001 24 H 2.738778 6.858617 6.653304 0.181151 1.005079 0.75264871E+01 0.72468103E+02 1.647450 1.594826 -1.051634 2.405480 0.998663 3.183324 8.706368 0.501980 1.267259 -0.713634 0.001042 -0.010483 -0.022494 0.024838 0.001954 0.000947 0.005206 -0.002520 -0.009997 -0.006280 -0.000346 0.006626 1.659804 1.433069 -0.024548 -0.134055 1.404224 0.183194 2.142121 0.000001 25 H 1.871239 7.803962 7.610935 0.180047 1.104731 0.85286938E+01 0.85317611E+02 1.810636 1.744159 -0.998497 2.438616 0.998128 3.324973 9.482861 0.457751 1.337584 -0.699169 -0.019144 0.010017 -0.002505 0.021751 -0.001609 0.004876 0.001839 0.007103 -0.021991 -0.009341 0.000522 0.008819 1.831714 2.118200 -0.467597 -0.057045 1.841991 -0.014252 1.534949 0.000002 26 H 2.698578 6.582405 8.229942 0.156543 0.988675 0.71867394E+01 0.69228200E+02 1.692321 1.602831 -1.127691 2.356063 0.996533 3.499237 9.955237 0.474330 1.340524 -0.695283 0.000316 -0.013536 0.013246 0.018941 -0.000008 0.002580 -0.002706 -0.001694 0.007654 -0.003743 -0.001140 0.004883 1.737849 1.429269 -0.009019 -0.012945 1.798618 -0.567010 1.985659 0.000001 27 H 10.562192 11.984748 3.822399 0.157117 0.992297 0.72557119E+01 0.70038611E+02 1.689953 1.604651 -1.300571 2.273738 0.995382 3.543149 10.080776 0.476800 1.330799 -0.696759 -0.015285 0.005807 0.010342 0.019347 -0.000831 -0.003941 0.000622 -0.002232 0.001438 -0.004498 0.000559 0.003939 1.730433 2.181844 -0.308916 -0.249064 1.505579 0.178418 1.503876 0.000001 28 H 11.271525 11.589233 2.442163 0.176840 0.969058 0.71548277E+01 0.67815842E+02 1.595061 1.546967 -0.743376 2.555060 0.999921 3.055630 8.209559 0.515205 1.254279 -0.717658 -0.005278 0.000095 -0.021960 0.022585 0.008617 0.001175 -0.000762 -0.003019 0.025217 -0.013041 0.004538 0.008503 1.604315 1.405934 -0.066403 0.045495 1.375166 0.127530 2.031844 0.000002 29 H 11.778562 10.943442 3.816981 0.165875 1.008519 0.75141777E+01 0.72965929E+02 1.689801 1.620055 -1.284301 2.280958 0.996728 3.494695 9.881479 0.481569 1.309813 -0.701500 0.007398 -0.015557 0.014216 0.022335 0.003353 -0.000410 -0.003847 -0.001580 0.001654 -0.004790 -0.000745 0.005534 1.719738 1.639773 -0.371679 0.191647 2.038342 -0.167113 1.481098 0.000001 30 H 3.745072 12.592933 6.653304 0.181151 1.005079 0.75264871E+01 0.72468103E+02 1.647450 1.594826 -1.051634 2.405480 0.998663 3.183324 8.706368 0.501980 1.267259 -0.713634 -0.001042 0.010483 -0.022494 0.024838 0.001954 -0.000947 -0.005206 -0.002520 -0.009997 -0.006280 -0.000346 0.006626 1.659804 1.433069 -0.024548 0.134055 1.404224 -0.183194 2.142121 0.000001 31 H 4.612611 11.647588 7.610935 0.180047 1.104731 0.85286938E+01 0.85317611E+02 1.810636 1.744159 -0.998497 2.438616 0.998128 3.324973 9.482861 0.457751 1.337584 -0.699169 0.019144 -0.010017 -0.002505 0.021751 -0.001609 -0.004876 -0.001839 0.007103 -0.021991 -0.009341 0.000522 0.008819 1.831714 2.118200 -0.467597 0.057045 1.841991 0.014252 1.534949 0.000002 32 H 3.785272 12.869145 8.229942 0.156543 0.988675 0.71867394E+01 0.69228200E+02 1.692321 1.602831 -1.127691 2.356063 0.996533 3.499237 9.955237 0.474330 1.340524 -0.695283 -0.000316 0.013536 0.013246 0.018941 -0.000008 -0.002580 0.002706 -0.001694 0.007654 -0.003743 -0.001140 0.004883 1.737849 1.429269 -0.009019 0.012945 1.798618 0.567010 1.985659 0.000001 33 H 11.984748 8.889358 2.950101 0.157117 0.992297 0.72557092E+01 0.70038580E+02 1.689953 1.604651 -1.300572 2.273738 0.995382 3.543149 10.080777 0.476800 1.330799 -0.696759 0.005807 0.015285 -0.010342 0.019347 0.000831 -0.000622 -0.003941 0.002232 0.001438 -0.004498 0.000559 0.003939 1.730433 1.505579 0.308916 -0.178418 2.181845 -0.249064 1.503876 0.000001 34 H 11.589233 8.180025 4.330336 0.176840 0.969058 0.71548292E+01 0.67815859E+02 1.595061 1.546967 -0.743376 2.555060 0.999921 3.055630 8.209559 0.515205 1.254279 -0.717658 0.000095 0.005278 0.021960 0.022585 -0.008617 0.000762 0.001175 0.003019 0.025217 -0.013041 0.004538 0.008503 1.604315 1.375166 0.066403 -0.127530 1.405934 0.045495 2.031844 0.000002 35 H 10.943442 7.672988 2.955519 0.165875 1.008519 0.75141749E+01 0.72965899E+02 1.689801 1.620055 -1.284301 2.280958 0.996728 3.494695 9.881480 0.481569 1.309813 -0.701500 -0.015557 -0.007398 -0.014216 0.022335 -0.003353 0.003847 -0.000410 0.001580 0.001654 -0.004790 -0.000745 0.005534 1.719738 2.038343 0.371679 0.167113 1.639773 0.191647 1.481098 0.000001 36 H 12.592933 2.738778 0.119196 0.181151 1.005079 0.75264870E+01 0.72468102E+02 1.647450 1.594826 -1.051634 2.405480 0.998663 3.183324 8.706368 0.501980 1.267259 -0.713634 0.010483 0.001042 0.022494 0.024838 -0.001954 0.005206 -0.000947 0.002520 -0.009997 -0.006280 -0.000346 0.006626 1.659804 1.404224 0.024548 0.183194 1.433069 0.134055 2.142120 0.000001 37 H 11.647588 1.871239 12.706565 0.180047 1.104732 0.85286939E+01 0.85317610E+02 1.810636 1.744159 -0.998497 2.438616 0.998128 3.324973 9.482860 0.457751 1.337584 -0.699170 -0.010017 -0.019144 0.002505 0.021751 0.001609 0.001839 -0.004876 -0.007103 -0.021991 -0.009341 0.000522 0.008819 1.831713 1.841991 0.467597 -0.014252 2.118200 0.057045 1.534949 0.000002 38 H 12.869145 2.698578 12.087558 0.156543 0.988675 0.71867394E+01 0.69228200E+02 1.692321 1.602831 -1.127691 2.356063 0.996533 3.499237 9.955237 0.474330 1.340524 -0.695283 0.013536 0.000316 -0.013246 0.018941 0.000008 -0.002706 -0.002580 0.001694 0.007654 -0.003743 -0.001140 0.004883 1.737849 1.798618 0.009019 -0.567010 1.429269 0.012945 1.985659 0.000001 39 H 7.466802 10.562192 2.950101 0.157117 0.992297 0.72557092E+01 0.70038580E+02 1.689953 1.604651 -1.300572 2.273738 0.995382 3.543149 10.080777 0.476800 1.330799 -0.696759 -0.005807 -0.015285 -0.010342 0.019347 0.000831 0.000622 0.003941 0.002232 0.001438 -0.004498 0.000559 0.003939 1.730433 1.505579 0.308916 0.178418 2.181845 0.249064 1.503876 0.000001 40 H 7.862317 11.271525 4.330336 0.176840 0.969058 0.71548293E+01 0.67815862E+02 1.595061 1.546967 -0.743376 2.555060 0.999921 3.055630 8.209560 0.515205 1.254279 -0.717658 -0.000095 -0.005278 0.021960 0.022585 -0.008617 -0.000762 -0.001175 0.003019 0.025217 -0.013041 0.004538 0.008503 1.604315 1.375166 0.066403 0.127530 1.405934 -0.045495 2.031845 0.000002 41 H 8.508108 11.778562 2.955519 0.165875 1.008519 0.75141762E+01 0.72965914E+02 1.689801 1.620055 -1.284301 2.280958 0.996728 3.494695 9.881480 0.481569 1.309813 -0.701500 0.015557 0.007398 -0.014216 0.022335 -0.003353 -0.003847 0.000410 0.001580 0.001654 -0.004790 -0.000745 0.005534 1.719738 2.038343 0.371679 -0.167113 1.639773 -0.191647 1.481098 0.000001 42 H 6.858617 3.745072 0.119196 0.181151 1.005079 0.75264870E+01 0.72468102E+02 1.647450 1.594826 -1.051634 2.405480 0.998663 3.183324 8.706368 0.501980 1.267259 -0.713634 -0.010483 -0.001042 0.022494 0.024838 -0.001954 -0.005206 0.000947 0.002520 -0.009997 -0.006280 -0.000346 0.006626 1.659804 1.404224 0.024548 -0.183194 1.433069 -0.134055 2.142120 0.000001 43 H 7.803962 4.612611 12.706565 0.180047 1.104731 0.85286924E+01 0.85317590E+02 1.810635 1.744159 -0.998497 2.438616 0.998128 3.324973 9.482859 0.457751 1.337583 -0.699170 0.010017 0.019144 0.002505 0.021751 0.001609 -0.001839 0.004876 -0.007103 -0.021991 -0.009341 0.000522 0.008819 1.831713 1.841991 0.467596 0.014252 2.118199 -0.057045 1.534949 0.000002 44 H 6.582405 3.785272 12.087558 0.156543 0.988675 0.71867394E+01 0.69228200E+02 1.692321 1.602831 -1.127691 2.356063 0.996533 3.499237 9.955237 0.474330 1.340524 -0.695283 -0.013536 -0.000316 -0.013246 0.018941 0.000008 0.002706 0.002580 0.001694 0.007654 -0.003743 -0.001140 0.004883 1.737849 1.798618 0.009019 0.567010 1.429269 -0.012945 1.985659 0.000001 45 H 4.078342 5.500898 9.722601 0.157117 0.992297 0.72557119E+01 0.70038611E+02 1.689953 1.604651 -1.300572 2.273738 0.995382 3.543149 10.080776 0.476800 1.330799 -0.696759 -0.015285 0.005807 -0.010342 0.019347 -0.000831 0.003941 -0.000622 -0.002232 0.001438 -0.004498 0.000559 0.003939 1.730433 2.181844 -0.308916 0.249064 1.505579 -0.178418 1.503876 0.000001 46 H 4.787675 5.105383 11.102837 0.176840 0.969058 0.71548276E+01 0.67815838E+02 1.595061 1.546966 -0.743376 2.555060 0.999921 3.055630 8.209558 0.515205 1.254278 -0.717658 -0.005278 0.000095 0.021960 0.022585 0.008617 -0.001175 0.000762 -0.003019 0.025217 -0.013041 0.004538 0.008503 1.604314 1.405933 -0.066403 -0.045495 1.375166 -0.127530 2.031843 0.000002 47 H 5.294712 4.459592 9.728019 0.165875 1.008519 0.75141784E+01 0.72965939E+02 1.689801 1.620055 -1.284301 2.280958 0.996728 3.494695 9.881480 0.481569 1.309813 -0.701500 0.007398 -0.015557 -0.014216 0.022335 0.003353 0.000410 0.003847 -0.001580 0.001654 -0.004790 -0.000745 0.005534 1.719738 1.639773 -0.371679 -0.191647 2.038343 0.167113 1.481099 0.000001 48 H 10.228922 6.109083 6.891696 0.181151 1.005079 0.75264857E+01 0.72468087E+02 1.647450 1.594826 -1.051634 2.405480 0.998663 3.183324 8.706368 0.501980 1.267259 -0.713634 -0.001042 0.010483 0.022494 0.024838 0.001954 0.000947 0.005206 -0.002520 -0.009997 -0.006280 -0.000346 0.006626 1.659804 1.433069 -0.024548 -0.134055 1.404223 0.183194 2.142121 0.000001 49 H 11.096461 5.163738 5.934064 0.180047 1.104731 0.85286941E+01 0.85317618E+02 1.810636 1.744160 -0.998497 2.438616 0.998128 3.324973 9.482862 0.457750 1.337584 -0.699169 0.019144 -0.010017 0.002505 0.021751 -0.001609 0.004876 0.001839 0.007103 -0.021991 -0.009341 0.000522 0.008819 1.831714 2.118200 -0.467597 -0.057045 1.841991 -0.014251 1.534949 0.000002 50 H 10.269122 6.385295 5.315058 0.156543 0.988675 0.71867387E+01 0.69228193E+02 1.692321 1.602831 -1.127691 2.356063 0.996533 3.499237 9.955238 0.474330 1.340524 -0.695283 -0.000316 0.013536 -0.013246 0.018941 -0.000008 0.002580 -0.002706 -0.001694 0.007654 -0.003743 -0.001140 0.004883 1.737849 1.429269 -0.009019 -0.012945 1.798618 -0.567010 1.985659 0.000001 51 H 2.405508 0.982952 9.722601 0.157117 0.992297 0.72557119E+01 0.70038611E+02 1.689953 1.604651 -1.300572 2.273738 0.995382 3.543149 10.080776 0.476800 1.330799 -0.696759 0.015285 -0.005807 -0.010342 0.019347 -0.000831 -0.003941 0.000622 -0.002232 0.001438 -0.004498 0.000559 0.003939 1.730433 2.181844 -0.308916 -0.249064 1.505579 0.178418 1.503876 0.000001 52 H 1.696175 1.378467 11.102837 0.176840 0.969058 0.71548290E+01 0.67815857E+02 1.595061 1.546967 -0.743376 2.555060 0.999921 3.055630 8.209559 0.515205 1.254279 -0.717658 0.005278 -0.000095 0.021960 0.022585 0.008617 0.001175 -0.000762 -0.003019 0.025217 -0.013041 0.004538 0.008503 1.604315 1.405934 -0.066403 0.045495 1.375166 0.127530 2.031844 0.000002 53 H 1.189138 2.024258 9.728019 0.165875 1.008519 0.75141784E+01 0.72965939E+02 1.689801 1.620055 -1.284301 2.280958 0.996728 3.494695 9.881480 0.481569 1.309813 -0.701500 -0.007398 0.015557 -0.014216 0.022335 0.003353 -0.000410 -0.003847 -0.001580 0.001654 -0.004790 -0.000745 0.005534 1.719738 1.639773 -0.371679 0.191647 2.038343 -0.167114 1.481099 0.000001 54 H 9.222628 0.374767 6.891696 0.181151 1.005079 0.75264857E+01 0.72468087E+02 1.647450 1.594826 -1.051634 2.405480 0.998663 3.183324 8.706368 0.501980 1.267259 -0.713634 0.001042 -0.010483 0.022494 0.024838 0.001954 -0.000947 -0.005206 -0.002520 -0.009997 -0.006280 -0.000346 0.006626 1.659804 1.433069 -0.024548 0.134055 1.404223 -0.183194 2.142121 0.000001 55 H 8.355089 1.320112 5.934064 0.180047 1.104732 0.85286943E+01 0.85317616E+02 1.810636 1.744159 -0.998497 2.438616 0.998128 3.324973 9.482860 0.457751 1.337584 -0.699170 -0.019144 0.010017 0.002505 0.021751 -0.001609 -0.004876 -0.001839 0.007103 -0.021991 -0.009341 0.000522 0.008819 1.831713 2.118200 -0.467596 0.057045 1.841991 0.014251 1.534949 0.000002 56 H 9.182428 0.098555 5.315058 0.156543 0.988675 0.71867394E+01 0.69228199E+02 1.692321 1.602830 -1.127691 2.356063 0.996533 3.499237 9.955237 0.474330 1.340524 -0.695283 0.000316 -0.013536 -0.013246 0.018941 -0.000008 -0.002580 0.002706 -0.001694 0.007654 -0.003743 -0.001140 0.004883 1.737849 1.429269 -0.009019 0.012945 1.798618 0.567010 1.985658 0.000001 57 C 1.595027 8.071096 11.701525 0.560606 24.851483 0.28053891E+03 0.60256931E+04 7.967940 6.009310 -0.366497 1.904547 0.999194 24.486371 71.632292 0.590751 0.482711 -1.006145 0.030832 0.024517 -0.025553 0.046954 0.036043 0.014223 0.035413 -0.013899 0.077671 -0.051875 -0.009954 0.061829 9.342294 9.592096 0.941371 -3.517175 10.176127 -2.680648 8.258658 0.000003 58 C 0.744346 7.250241 12.655094 -0.067998 44.731061 0.49287282E+03 0.11935010E+05 10.990695 7.437454 -0.259062 1.903582 0.998988 29.116310 84.449197 0.600998 0.420867 -1.063305 -0.015150 -0.009225 0.023988 0.029834 -0.076038 0.007998 -0.009901 0.004535 -0.142350 -0.052883 -0.047990 0.100873 14.058984 11.666121 7.148137 -3.027548 14.087646 -0.513331 16.423185 0.000001 59 C 12.923610 6.254322 12.159346 0.013104 38.659508 0.47483004E+03 0.11384499E+05 10.006471 7.359192 -0.128479 1.953431 0.998864 28.319760 81.570583 0.597279 0.427714 -1.059665 0.007485 0.005630 -0.023876 0.025647 -0.062755 0.004544 0.006325 0.019264 0.018469 -0.067387 0.006967 0.060420 12.090977 10.228045 6.145052 -1.462675 12.730688 0.534339 13.314199 -0.000000 60 C 0.756017 7.536827 0.502520 0.003797 40.092003 0.49676653E+03 0.12021250E+05 10.213299 7.488243 -0.072843 1.968101 0.998965 28.491718 81.901611 0.597957 0.423291 -1.064583 0.011251 0.018808 -0.012063 0.025017 -0.020569 0.021787 0.011803 0.003133 -0.142860 -0.057340 0.012108 0.045232 12.437814 9.756314 5.603660 -1.780386 12.424425 0.452670 15.132703 0.000000 61 C 1.215073 4.931616 10.170940 -0.462994 28.099223 0.50186205E+03 0.12218488E+05 7.852759 7.291200 0.048281 1.971079 0.996907 32.670051 95.286652 0.633327 0.397233 -1.077829 -0.062728 0.048652 0.008722 0.079862 -0.067528 0.012958 0.006888 0.020084 -0.005985 -0.070032 0.000361 0.069670 8.071283 8.292940 1.027053 -0.941288 8.509303 0.752834 7.411607 0.000001 62 C 0.793623 10.273012 0.766647 -0.454205 26.791684 0.48581071E+03 0.11768258E+05 7.641732 7.197226 0.020692 1.965163 0.996574 32.747130 96.237179 0.632363 0.399848 -1.072745 0.050124 -0.061615 -0.003606 0.079510 -0.056778 0.011270 -0.016351 -0.022152 -0.151761 -0.053587 -0.032421 0.086008 7.784601 6.877700 0.235466 -0.702131 8.174683 0.574094 8.301420 0.000002 63 C 4.888823 11.380454 11.701525 0.560606 24.851482 0.28053890E+03 0.60256928E+04 7.967940 6.009310 -0.366497 1.904547 0.999194 24.486371 71.632293 0.590751 0.482711 -1.006145 -0.030832 -0.024517 -0.025553 0.046954 0.036043 -0.014223 -0.035413 -0.013899 0.077671 -0.051875 -0.009954 0.061829 9.342294 9.592096 0.941371 3.517175 10.176127 2.680648 8.258658 0.000003 64 C 5.739504 12.201309 12.655094 -0.067998 44.731061 0.49287283E+03 0.11935010E+05 10.990695 7.437454 -0.259062 1.903582 0.998988 29.116310 84.449196 0.600998 0.420867 -1.063305 0.015150 0.009225 0.023988 0.029834 -0.076038 -0.007998 0.009901 0.004535 -0.142350 -0.052883 -0.047990 0.100873 14.058984 11.666121 7.148137 3.027548 14.087646 0.513331 16.423184 0.000001 65 C 6.527940 0.229528 12.159346 0.013104 38.659505 0.47483001E+03 0.11384498E+05 10.006470 7.359192 -0.128479 1.953431 0.998864 28.319759 81.570578 0.597279 0.427714 -1.059665 -0.007485 -0.005630 -0.023876 0.025647 -0.062755 -0.004544 -0.006325 0.019264 0.018469 -0.067387 0.006967 0.060420 12.090977 10.228044 6.145051 1.462675 12.730688 -0.534339 13.314198 -0.000000 66 C 5.727833 11.914723 0.502520 0.003797 40.092001 0.49676650E+03 0.12021249E+05 10.213298 7.488243 -0.072843 1.968101 0.998965 28.491717 81.901608 0.597957 0.423291 -1.064583 -0.011251 -0.018808 -0.012063 0.025017 -0.020569 -0.021787 -0.011802 0.003133 -0.142860 -0.057340 0.012108 0.045232 12.437814 9.756314 5.603660 1.780386 12.424424 -0.452669 15.132703 0.000000 67 C 5.268777 1.552234 10.170940 -0.462994 28.099223 0.50186204E+03 0.12218488E+05 7.852759 7.291200 0.048281 1.971079 0.996907 32.670051 95.286652 0.633327 0.397233 -1.077829 0.062728 -0.048652 0.008722 0.079862 -0.067528 -0.012958 -0.006888 0.020084 -0.005985 -0.070032 0.000361 0.069670 8.071283 8.292940 1.027053 0.941288 8.509303 -0.752834 7.411607 0.000001 68 C 5.690227 9.178538 0.766647 -0.454205 26.791684 0.48581071E+03 0.11768259E+05 7.641733 7.197227 0.020692 1.965163 0.996574 32.747130 96.237184 0.632363 0.399848 -1.072744 -0.050124 0.061615 -0.003606 0.079510 -0.056778 -0.011270 0.016351 -0.022152 -0.151761 -0.053587 -0.032421 0.086008 7.784602 6.877701 0.235466 0.702132 8.174684 -0.574094 8.301420 0.000002 69 C 4.896604 8.078877 4.929025 0.560606 24.851479 0.28053883E+03 0.60256910E+04 7.967940 6.009310 -0.366497 1.904547 0.999194 24.486371 71.632293 0.590751 0.482711 -1.006145 -0.024517 0.030832 -0.025553 0.046954 -0.036043 -0.035413 0.014223 0.013899 0.077671 -0.051876 -0.009954 0.061829 9.342293 10.176127 -0.941370 2.680646 9.592097 -3.517176 8.258656 0.000003 70 C 5.717459 7.228196 5.882594 -0.067998 44.731057 0.49287256E+03 0.11935002E+05 10.990694 7.437452 -0.259062 1.903581 0.998988 29.116311 84.449197 0.600998 0.420867 -1.063305 0.009225 -0.015150 0.023988 0.029834 0.076038 0.009901 0.007998 -0.004535 -0.142350 -0.052883 -0.047990 0.100873 14.058984 14.087646 -7.148138 0.513330 11.666120 -3.027548 16.423185 0.000001 71 C 6.713378 6.439760 5.386846 0.013104 38.659498 0.47482979E+03 0.11384492E+05 10.006468 7.359190 -0.128479 1.953431 0.998864 28.319759 81.570575 0.597279 0.427714 -1.059665 -0.005630 0.007485 -0.023876 0.025647 0.062755 -0.006325 0.004544 -0.019264 0.018469 -0.067387 0.006967 0.060420 12.090975 12.730691 -6.145054 -0.534342 10.228045 -1.462671 13.314188 -0.000000 72 C 5.430873 7.239867 7.275019 0.003797 40.092006 0.49676625E+03 0.12021241E+05 10.213299 7.488242 -0.072843 1.968101 0.998965 28.491717 81.901611 0.597957 0.423291 -1.064583 -0.018808 0.011251 -0.012063 0.025017 0.020569 -0.011803 0.021787 -0.003133 -0.142860 -0.057340 0.012108 0.045232 12.437818 12.424426 -5.603661 -0.452670 9.756315 -1.780387 15.132711 0.000000 73 C 8.036084 7.698923 3.398440 -0.462994 28.099237 0.50186241E+03 0.12218499E+05 7.852762 7.291203 0.048281 1.971079 0.996907 32.670051 95.286654 0.633327 0.397233 -1.077829 -0.048652 -0.062728 0.008722 0.079862 0.067528 -0.006888 0.012958 -0.020084 -0.005985 -0.070032 0.000361 0.069670 8.071286 8.509305 -1.027053 -0.752835 8.292943 -0.941288 7.411609 0.000001 74 C 2.694688 7.277473 7.539147 -0.454205 26.791684 0.48581071E+03 0.11768258E+05 7.641733 7.197227 0.020692 1.965163 0.996574 32.747130 96.237180 0.632363 0.399848 -1.072745 0.061615 0.050124 -0.003606 0.079510 0.056778 0.016351 0.011270 0.022152 -0.151761 -0.053587 -0.032421 0.086008 7.784602 8.174684 -0.235467 -0.574095 6.877701 -0.702131 8.301421 0.000002 75 C 1.587246 11.372673 4.929025 0.560606 24.851480 0.28053884E+03 0.60256913E+04 7.967940 6.009310 -0.366497 1.904547 0.999194 24.486371 71.632291 0.590751 0.482711 -1.006145 0.024517 -0.030832 -0.025553 0.046954 -0.036043 0.035413 -0.014223 0.013899 0.077671 -0.051876 -0.009954 0.061829 9.342293 10.176127 -0.941370 -2.680645 9.592097 3.517176 8.258656 0.000003 76 C 0.766391 12.223354 5.882594 -0.067998 44.731055 0.49287253E+03 0.11935001E+05 10.990693 7.437452 -0.259062 1.903582 0.998988 29.116310 84.449193 0.600998 0.420867 -1.063305 -0.009225 0.015150 0.023988 0.029834 0.076038 -0.009901 -0.007998 -0.004535 -0.142350 -0.052883 -0.047990 0.100873 14.058983 14.087646 -7.148137 -0.513329 11.666119 3.027547 16.423184 0.000001 77 C 12.738172 0.044090 5.386846 0.013105 38.659497 0.47482977E+03 0.11384491E+05 10.006469 7.359190 -0.128479 1.953431 0.998864 28.319758 81.570576 0.597279 0.427714 -1.059665 0.005630 -0.007485 -0.023876 0.025647 0.062755 0.006325 -0.004544 -0.019264 0.018469 -0.067387 0.006967 0.060420 12.090975 12.730692 -6.145054 0.534342 10.228045 1.462671 13.314189 -0.000000 78 C 1.052977 12.211683 7.275019 0.003797 40.092006 0.49676625E+03 0.12021241E+05 10.213299 7.488241 -0.072843 1.968101 0.998965 28.491717 81.901608 0.597957 0.423291 -1.064583 0.018808 -0.011251 -0.012063 0.025017 0.020569 0.011803 -0.021787 -0.003133 -0.142860 -0.057340 0.012108 0.045232 12.437817 12.424426 -5.603660 0.452670 9.756315 1.780387 15.132711 0.000000 79 C 11.415466 11.752627 3.398440 -0.462994 28.099237 0.50186242E+03 0.12218499E+05 7.852762 7.291203 0.048281 1.971079 0.996907 32.670051 95.286654 0.633327 0.397233 -1.077829 0.048652 0.062728 0.008722 0.079862 0.067528 0.006888 -0.012958 -0.020084 -0.005985 -0.070032 0.000361 0.069670 8.071286 8.509305 -1.027053 0.752834 8.292944 0.941288 7.411609 0.000001 80 C 3.789162 12.174077 7.539147 -0.454205 26.791685 0.48581071E+03 0.11768258E+05 7.641733 7.197227 0.020692 1.965163 0.996574 32.747130 96.237182 0.632363 0.399848 -1.072745 -0.061615 -0.050124 -0.003606 0.079510 0.056778 -0.016351 -0.011270 0.022152 -0.151761 -0.053587 -0.032421 0.086008 7.784602 8.174684 -0.235467 0.574095 6.877701 0.702131 8.301421 0.000002 81 C 11.372673 4.896604 1.843475 0.560606 24.851477 0.28053882E+03 0.60256908E+04 7.967939 6.009310 -0.366497 1.904547 0.999194 24.486371 71.632294 0.590751 0.482711 -1.006145 -0.030832 -0.024517 0.025553 0.046954 0.036043 0.014223 0.035413 -0.013899 0.077671 -0.051876 -0.009954 0.061829 9.342293 9.592096 0.941370 -3.517175 10.176126 -2.680645 8.258656 0.000003 82 C 12.223354 5.717459 0.889906 -0.067998 44.731052 0.49287252E+03 0.11935001E+05 10.990693 7.437452 -0.259062 1.903582 0.998988 29.116310 84.449194 0.600998 0.420867 -1.063305 0.015150 0.009225 -0.023988 0.029834 -0.076038 0.007998 -0.009901 0.004535 -0.142350 -0.052883 -0.047990 0.100873 14.058982 11.666118 7.148137 -3.027544 14.087647 -0.513326 16.423180 0.000001 83 C 0.044090 6.713378 1.385654 0.013104 38.659506 0.47482986E+03 0.11384494E+05 10.006470 7.359190 -0.128479 1.953431 0.998864 28.319761 81.570583 0.597279 0.427714 -1.059665 -0.007485 -0.005630 0.023876 0.025647 -0.062755 0.004544 0.006325 0.019264 0.018469 -0.067387 0.006967 0.060420 12.090977 10.228046 6.145055 -1.462672 12.730693 0.534342 13.314192 -0.000000 84 C 12.211683 5.430873 13.042481 0.003797 40.092001 0.49676643E+03 0.12021247E+05 10.213299 7.488243 -0.072843 1.968101 0.998965 28.491718 81.901615 0.597957 0.423291 -1.064583 -0.011251 -0.018808 0.012063 0.025017 -0.020569 0.021787 0.011803 0.003133 -0.142860 -0.057340 0.012108 0.045232 12.437815 9.756311 5.603656 -1.780387 12.424421 0.452671 15.132712 0.000000 85 C 11.752627 8.036084 3.374059 -0.462994 28.099224 0.50186204E+03 0.12218487E+05 7.852759 7.291200 0.048281 1.971079 0.996907 32.670050 95.286650 0.633327 0.397233 -1.077829 0.062728 -0.048652 -0.008722 0.079862 -0.067528 0.012958 0.006888 0.020084 -0.005985 -0.070032 0.000361 0.069670 8.071284 8.292942 1.027054 -0.941288 8.509305 0.752835 7.411604 0.000001 86 C 12.174077 2.694688 12.778353 -0.454205 26.791684 0.48581071E+03 0.11768258E+05 7.641732 7.197227 0.020692 1.965163 0.996574 32.747131 96.237182 0.632363 0.399848 -1.072745 -0.050124 0.061615 0.003606 0.079510 -0.056778 0.011270 -0.016351 -0.022152 -0.151761 -0.053587 -0.032421 0.086008 7.784601 6.877700 0.235466 -0.702132 8.174684 0.574096 8.301420 0.000002 87 C 8.078877 1.587246 1.843475 0.560606 24.851478 0.28053883E+03 0.60256911E+04 7.967939 6.009310 -0.366497 1.904547 0.999194 24.486371 71.632293 0.590751 0.482711 -1.006145 0.030832 0.024517 0.025553 0.046954 0.036043 -0.014223 -0.035413 -0.013899 0.077671 -0.051875 -0.009954 0.061829 9.342293 9.592096 0.941370 3.517175 10.176126 2.680645 8.258656 0.000003 88 C 7.228196 0.766391 0.889906 -0.067998 44.731049 0.49287249E+03 0.11935000E+05 10.990693 7.437452 -0.259062 1.903582 0.998988 29.116309 84.449191 0.600998 0.420867 -1.063305 -0.015150 -0.009225 -0.023988 0.029834 -0.076038 -0.007998 0.009901 0.004535 -0.142350 -0.052883 -0.047990 0.100873 14.058981 11.666118 7.148137 3.027544 14.087646 0.513326 16.423180 0.000001 89 C 6.439760 12.738172 1.385654 0.013104 38.659504 0.47482984E+03 0.11384493E+05 10.006469 7.359190 -0.128479 1.953431 0.998864 28.319760 81.570579 0.597279 0.427714 -1.059665 0.007485 0.005630 0.023876 0.025647 -0.062755 -0.004544 -0.006325 0.019264 0.018469 -0.067387 0.006967 0.060420 12.090977 10.228046 6.145055 1.462672 12.730693 -0.534341 13.314191 -0.000000 90 C 7.239867 1.052977 13.042481 0.003797 40.092000 0.49676643E+03 0.12021247E+05 10.213298 7.488243 -0.072843 1.968101 0.998965 28.491718 81.901611 0.597957 0.423291 -1.064583 0.011251 0.018808 0.012063 0.025017 -0.020569 -0.021787 -0.011803 0.003133 -0.142860 -0.057340 0.012108 0.045232 12.437814 9.756310 5.603655 1.780387 12.424420 -0.452670 15.132711 0.000000 91 C 7.698923 11.415466 3.374059 -0.462994 28.099224 0.50186203E+03 0.12218487E+05 7.852759 7.291200 0.048281 1.971079 0.996907 32.670050 95.286651 0.633327 0.397233 -1.077829 -0.062728 0.048652 -0.008722 0.079862 -0.067528 -0.012958 -0.006888 0.020084 -0.005985 -0.070032 0.000361 0.069670 8.071284 8.292942 1.027054 0.941288 8.509305 -0.752835 7.411604 0.000001 92 C 7.277473 3.789162 12.778353 -0.454205 26.791684 0.48581070E+03 0.11768258E+05 7.641733 7.197227 0.020692 1.965163 0.996574 32.747130 96.237181 0.632363 0.399848 -1.072744 0.050124 -0.061615 0.003606 0.079510 -0.056778 -0.011270 0.016351 -0.022152 -0.151761 -0.053587 -0.032421 0.086008 7.784602 6.877701 0.235466 0.702132 8.174684 -0.574096 8.301420 0.000002 93 C 8.071096 4.888823 8.615974 0.560606 24.851498 0.28053890E+03 0.60256929E+04 7.967943 6.009310 -0.366497 1.904547 0.999194 24.486372 71.632296 0.590751 0.482711 -1.006146 0.024517 -0.030832 0.025553 0.046954 -0.036043 -0.035413 0.014223 0.013899 0.077671 -0.051876 -0.009954 0.061829 9.342300 10.176133 -0.941381 2.680654 9.592103 -3.517182 8.258665 0.000003 94 C 7.250241 5.739504 7.662407 -0.067998 44.731071 0.49287259E+03 0.11935003E+05 10.990696 7.437452 -0.259062 1.903581 0.998988 29.116310 84.449196 0.600998 0.420867 -1.063305 -0.009225 0.015150 -0.023988 0.029834 0.076038 0.009901 0.007998 -0.004535 -0.142350 -0.052883 -0.047990 0.100873 14.058989 14.087663 -7.148153 0.513347 11.666137 -3.027558 16.423167 0.000001 95 C 6.254322 6.527940 8.158153 0.013104 38.659511 0.47482973E+03 0.11384490E+05 10.006471 7.359190 -0.128479 1.953431 0.998864 28.319760 81.570585 0.597279 0.427714 -1.059665 0.005630 -0.007485 0.023876 0.025647 0.062755 -0.006325 0.004544 -0.019264 0.018469 -0.067387 0.006967 0.060420 12.090981 12.730702 -6.145064 -0.534328 10.228056 -1.462681 13.314185 -0.000000 96 C 7.536827 5.727833 6.269980 0.003797 40.092012 0.49676686E+03 0.12021259E+05 10.213301 7.488246 -0.072843 1.968101 0.998965 28.491718 81.901613 0.597957 0.423291 -1.064583 0.018808 -0.011251 0.012063 0.025017 0.020569 -0.011802 0.021787 -0.003133 -0.142860 -0.057340 0.012108 0.045232 12.437817 12.424429 -5.603662 -0.452668 9.756318 -1.780387 15.132704 0.000000 97 C 4.931616 5.268777 10.146560 -0.462994 28.099234 0.50186237E+03 0.12218497E+05 7.852761 7.291203 0.048281 1.971079 0.996907 32.670050 95.286650 0.633327 0.397233 -1.077829 0.048652 0.062728 -0.008722 0.079862 0.067528 -0.006888 0.012958 -0.020084 -0.005985 -0.070032 0.000361 0.069670 8.071285 8.509304 -1.027053 -0.752834 8.292943 -0.941287 7.411608 0.000001 98 C 10.273012 5.690227 6.005853 -0.454205 26.791686 0.48581078E+03 0.11768260E+05 7.641733 7.197227 0.020692 1.965163 0.996574 32.747131 96.237185 0.632363 0.399848 -1.072745 -0.061615 -0.050124 0.003606 0.079510 0.056778 0.016351 0.011270 0.022152 -0.151761 -0.053587 -0.032421 0.086008 7.784602 8.174684 -0.235466 -0.574097 6.877700 -0.702129 8.301421 0.000002 99 C 11.380454 1.595027 8.615974 0.560606 24.851497 0.28053890E+03 0.60256928E+04 7.967943 6.009310 -0.366497 1.904547 0.999194 24.486371 71.632291 0.590751 0.482711 -1.006146 -0.024517 0.030832 0.025553 0.046954 -0.036043 0.035413 -0.014223 0.013899 0.077671 -0.051875 -0.009954 0.061829 9.342300 10.176133 -0.941381 -2.680654 9.592103 3.517181 8.258665 0.000003 100 C 12.201309 0.744346 7.662407 -0.067998 44.731069 0.49287257E+03 0.11935002E+05 10.990696 7.437452 -0.259062 1.903582 0.998988 29.116309 84.449192 0.600998 0.420867 -1.063305 0.009225 -0.015150 -0.023988 0.029834 0.076038 -0.009901 -0.007998 -0.004535 -0.142350 -0.052883 -0.047990 0.100873 14.058988 14.087662 -7.148153 -0.513347 11.666136 3.027558 16.423166 0.000001 101 C 0.229528 12.923610 8.158153 0.013104 38.659511 0.47482974E+03 0.11384490E+05 10.006471 7.359189 -0.128479 1.953431 0.998864 28.319760 81.570580 0.597279 0.427714 -1.059665 -0.005630 0.007485 0.023876 0.025647 0.062755 0.006325 -0.004544 -0.019264 0.018469 -0.067387 0.006967 0.060420 12.090980 12.730701 -6.145064 0.534328 10.228055 1.462681 13.314184 -0.000000 102 C 11.914723 0.756017 6.269980 0.003797 40.092012 0.49676686E+03 0.12021259E+05 10.213301 7.488246 -0.072843 1.968101 0.998965 28.491718 81.901612 0.597957 0.423291 -1.064583 -0.018808 0.011251 0.012063 0.025017 0.020569 0.011803 -0.021787 -0.003133 -0.142860 -0.057340 0.012108 0.045232 12.437816 12.424428 -5.603662 0.452667 9.756317 1.780387 15.132703 0.000000 103 C 1.552234 1.215073 10.146560 -0.462994 28.099236 0.50186240E+03 0.12218498E+05 7.852761 7.291203 0.048281 1.971079 0.996907 32.670051 95.286653 0.633327 0.397233 -1.077829 -0.048652 -0.062728 -0.008722 0.079862 0.067528 0.006888 -0.012958 -0.020084 -0.005985 -0.070032 0.000361 0.069670 8.071285 8.509304 -1.027053 0.752834 8.292943 0.941287 7.411608 0.000001 104 C 9.178538 0.793623 6.005853 -0.454205 26.791685 0.48581075E+03 0.11768260E+05 7.641733 7.197227 0.020692 1.965163 0.996574 32.747130 96.237182 0.632363 0.399848 -1.072744 0.061615 0.050124 0.003606 0.079510 0.056778 -0.016351 -0.011270 0.022152 -0.151761 -0.053587 -0.032421 0.086008 7.784602 8.174684 -0.235466 0.574097 6.877700 0.702129 8.301421 0.000002 105 S 12.819868 6.100006 10.380888 0.090897 102.930439 0.26752926E+04 0.93703253E+05 15.229869 14.196305 1.285460 2.092304 0.999905 64.605309 189.042088 0.619031 0.282495 -1.239667 0.090862 -0.117861 0.054127 0.158357 -0.322527 -0.071387 0.253409 0.180972 0.537749 -0.467712 0.030003 0.437709 16.116227 15.120992 1.658322 0.817542 13.917497 3.448769 19.310193 0.000006 106 S 1.890691 8.827113 0.995558 0.079334 130.809113 0.33935172E+04 0.12609007E+06 17.982001 16.046440 0.886127 1.967302 0.999911 67.216678 202.315138 0.579344 0.284537 -1.237928 -0.131940 0.064675 -0.017946 0.148031 -0.068301 0.172868 0.042142 -0.385785 -0.814227 -0.374674 0.034061 0.340613 20.345739 19.675254 7.059642 4.524155 21.912104 4.557955 19.449859 0.000003 107 S 6.631682 0.383844 10.380888 0.090897 102.930441 0.26752927E+04 0.93703257E+05 15.229869 14.196306 1.285460 2.092304 0.999905 64.605310 189.042092 0.619031 0.282495 -1.239667 -0.090862 0.117861 0.054127 0.158357 -0.322527 0.071387 -0.253410 0.180972 0.537749 -0.467712 0.030003 0.437709 16.116227 15.120992 1.658322 -0.817542 13.917498 -3.448769 19.310193 0.000006 108 S 4.593159 10.624437 0.995558 0.079334 130.809110 0.33935172E+04 0.12609006E+06 17.982001 16.046440 0.886127 1.967302 0.999911 67.216677 202.315135 0.579344 0.284537 -1.237928 0.131940 -0.064675 -0.017946 0.148031 -0.068301 -0.172868 -0.042142 -0.385785 -0.814227 -0.374674 0.034061 0.340613 20.345739 19.675254 7.059642 -4.524155 21.912104 -4.557955 19.449859 0.000003 109 S 6.867694 6.336018 3.608388 0.090897 102.930419 0.26752922E+04 0.93703233E+05 15.229867 14.196304 1.285460 2.092304 0.999905 64.605309 189.042081 0.619031 0.282495 -1.239667 0.117861 0.090862 0.054127 0.158357 0.322527 -0.253410 -0.071387 -0.180972 0.537749 -0.467712 0.030003 0.437709 16.116224 13.917494 -1.658321 -3.448767 15.120989 0.817540 19.310188 0.000006 110 S 4.140587 8.374541 7.768058 0.079334 130.809137 0.33935177E+04 0.12609009E+06 17.982004 16.046441 0.886127 1.967302 0.999911 67.216677 202.315139 0.579344 0.284537 -1.237928 -0.064675 -0.131940 -0.017946 0.148031 0.068301 -0.042142 0.172868 0.385785 -0.814227 -0.374674 0.034061 0.340613 20.345745 21.912109 -7.059645 -4.557960 19.675257 4.524160 19.449868 0.000003 111 S 12.583856 0.147832 3.608388 0.090897 102.930430 0.26752926E+04 0.93703251E+05 15.229868 14.196305 1.285460 2.092304 0.999905 64.605310 189.042091 0.619031 0.282495 -1.239667 -0.117861 -0.090862 0.054127 0.158357 0.322527 0.253410 0.071387 -0.180972 0.537749 -0.467712 0.030003 0.437709 16.116225 13.917495 -1.658321 3.448767 15.120991 -0.817540 19.310190 0.000006 112 S 2.343263 11.077009 7.768058 0.079334 130.809129 0.33935175E+04 0.12609008E+06 17.982003 16.046441 0.886127 1.967302 0.999911 67.216676 202.315132 0.579344 0.284537 -1.237928 0.064675 0.131940 -0.017946 0.148031 0.068301 0.042142 -0.172868 0.385785 -0.814227 -0.374674 0.034061 0.340613 20.345744 21.912107 -7.059644 4.557960 19.675256 -4.524160 19.449867 0.000003 113 S 0.147832 6.867694 3.164112 0.090897 102.930434 0.26752926E+04 0.93703255E+05 15.229869 14.196305 1.285460 2.092304 0.999905 64.605311 189.042096 0.619031 0.282495 -1.239667 -0.090862 0.117861 -0.054127 0.158357 -0.322527 -0.071387 0.253410 0.180972 0.537749 -0.467712 0.030003 0.437709 16.116226 15.120992 1.658322 0.817543 13.917496 3.448766 19.310191 0.000006 114 S 11.077009 4.140587 12.549443 0.079334 130.809110 0.33935174E+04 0.12609007E+06 17.982001 16.046441 0.886127 1.967302 0.999911 67.216676 202.315133 0.579344 0.284537 -1.237928 0.131940 -0.064675 0.017946 0.148031 -0.068301 0.172868 0.042142 -0.385785 -0.814227 -0.374674 0.034061 0.340613 20.345740 19.675251 7.059641 4.524153 21.912107 4.557960 19.449861 0.000003 115 S 6.336018 12.583856 3.164112 0.090897 102.930428 0.26752925E+04 0.93703246E+05 15.229868 14.196305 1.285460 2.092304 0.999905 64.605311 189.042092 0.619031 0.282495 -1.239667 0.090862 -0.117861 -0.054127 0.158357 -0.322527 0.071387 -0.253410 0.180972 0.537749 -0.467712 0.030003 0.437709 16.116225 15.120991 1.658321 -0.817543 13.917495 -3.448766 19.310190 0.000006 116 S 8.374541 2.343263 12.549443 0.079334 130.809108 0.33935174E+04 0.12609007E+06 17.982001 16.046440 0.886127 1.967302 0.999911 67.216676 202.315132 0.579344 0.284537 -1.237928 -0.131940 0.064675 0.017946 0.148031 -0.068301 -0.172868 -0.042142 -0.385785 -0.814227 -0.374674 0.034061 0.340613 20.345739 19.675251 7.059641 -4.524153 21.912107 -4.557959 19.449860 0.000003 117 S 6.100006 6.631682 9.936612 0.090897 102.930438 0.26752937E+04 0.93703302E+05 15.229870 14.196309 1.285460 2.092304 0.999905 64.605311 189.042099 0.619030 0.282495 -1.239667 -0.117861 -0.090862 -0.054127 0.158357 0.322527 -0.253410 -0.071387 -0.180972 0.537749 -0.467712 0.030003 0.437709 16.116226 13.917499 -1.658322 -3.448768 15.120995 0.817542 19.310183 0.000006 118 S 8.827113 4.593159 5.776942 0.079334 130.809101 0.33935172E+04 0.12609006E+06 17.982000 16.046440 0.886127 1.967302 0.999911 67.216677 202.315137 0.579344 0.284537 -1.237928 0.064675 0.131940 0.017946 0.148031 0.068301 -0.042142 0.172868 0.385785 -0.814227 -0.374674 0.034061 0.340613 20.345737 21.912101 -7.059640 -4.557954 19.675252 4.524154 19.449858 0.000003 119 S 0.383844 12.819868 9.936612 0.090897 102.930423 0.26752932E+04 0.93703279E+05 15.229868 14.196307 1.285460 2.092304 0.999905 64.605308 189.042083 0.619030 0.282495 -1.239667 0.117861 0.090862 -0.054127 0.158357 0.322527 0.253410 0.071387 -0.180972 0.537749 -0.467712 0.030003 0.437709 16.116224 13.917497 -1.658322 3.448767 15.120993 -0.817542 19.310181 0.000006 120 S 10.624437 1.890691 5.776942 0.079334 130.809100 0.33935172E+04 0.12609006E+06 17.982000 16.046440 0.886127 1.967302 0.999911 67.216677 202.315136 0.579344 0.284537 -1.237928 -0.064675 -0.131940 0.017946 0.148031 0.068301 0.042142 -0.172868 0.385785 -0.814227 -0.374674 0.034061 0.340613 20.345737 21.912101 -7.059640 4.557954 19.675252 -4.524154 19.449857 0.000003 121 O 1.113925 9.146119 11.335810 -0.516385 36.534384 0.56931176E+03 0.14008008E+05 8.967355 7.574447 -0.146694 1.992201 0.995316 28.611546 78.343088 0.658714 0.377905 -1.114458 0.050176 0.021801 -0.018726 0.057823 0.014008 0.021156 -0.018923 -0.091394 -0.022348 -0.056183 0.000444 0.055738 9.945804 6.423279 -0.208263 -0.646594 14.781118 -4.146784 8.633015 0.000002 122 O 2.718030 7.589995 11.396763 -0.530771 36.606657 0.57858453E+03 0.14223717E+05 8.833705 7.535095 0.140620 2.088092 0.995737 28.239961 76.061086 0.677046 0.367995 -1.127413 0.017011 0.053858 -0.032389 0.065109 0.013385 -0.028345 0.033439 0.101262 -0.054765 -0.071127 0.002098 0.069029 9.715023 13.716567 -0.665286 -4.383256 7.345541 0.518022 8.082962 0.000000 123 O 5.369925 10.305431 11.335810 -0.516385 36.534388 0.56931183E+03 0.14008010E+05 8.967356 7.574448 -0.146694 1.992201 0.995316 28.611546 78.343092 0.658714 0.377905 -1.114458 -0.050176 -0.021801 -0.018726 0.057823 0.014008 -0.021156 0.018923 -0.091394 -0.022348 -0.056183 0.000444 0.055738 9.945805 6.423280 -0.208263 0.646594 14.781120 4.146784 8.633016 0.000002 124 O 3.765820 11.861555 11.396763 -0.530771 36.606659 0.57858456E+03 0.14223718E+05 8.833705 7.535095 0.140620 2.088092 0.995737 28.239961 76.061088 0.677046 0.367995 -1.127413 -0.017011 -0.053858 -0.032389 0.065109 0.013385 0.028345 -0.033439 0.101262 -0.054765 -0.071127 0.002098 0.069029 9.715024 13.716568 -0.665286 4.383256 7.345541 -0.518022 8.082963 0.000000 125 O 3.821581 7.597775 4.563311 -0.516385 36.534376 0.56931158E+03 0.14008002E+05 8.967353 7.574446 -0.146694 1.992201 0.995316 28.611545 78.343084 0.658714 0.377905 -1.114458 -0.021801 0.050176 -0.018726 0.057823 -0.014008 0.018923 0.021156 0.091394 -0.022348 -0.056183 0.000444 0.055738 9.945802 14.781117 0.208264 4.146779 6.423278 -0.646595 8.633012 0.000002 126 O 5.377705 9.201880 4.624263 -0.530771 36.606664 0.57858457E+03 0.14223718E+05 8.833706 7.535095 0.140620 2.088092 0.995737 28.239961 76.061088 0.677046 0.367995 -1.127413 -0.053858 0.017011 -0.032389 0.065109 -0.013385 -0.033439 -0.028345 -0.101262 -0.054765 -0.071127 0.002098 0.069029 9.715026 7.345541 0.665286 -0.518022 13.716570 -4.383259 8.082965 0.000000 127 O 2.662269 11.853775 4.563311 -0.516385 36.534376 0.56931160E+03 0.14008003E+05 8.967353 7.574446 -0.146694 1.992201 0.995316 28.611546 78.343086 0.658714 0.377905 -1.114458 0.021801 -0.050176 -0.018726 0.057823 -0.014008 -0.018923 -0.021156 0.091394 -0.022348 -0.056182 0.000444 0.055738 9.945802 14.781117 0.208264 -4.146779 6.423278 0.646595 8.633012 0.000002 128 O 1.106145 10.249670 4.624263 -0.530771 36.606661 0.57858452E+03 0.14223717E+05 8.833706 7.535095 0.140620 2.088092 0.995737 28.239960 76.061084 0.677046 0.367995 -1.127413 0.053858 -0.017011 -0.032389 0.065109 -0.013385 0.033439 0.028345 -0.101262 -0.054765 -0.071127 0.002098 0.069029 9.715025 7.345541 0.665286 0.518022 13.716570 4.383259 8.082965 0.000000 129 O 11.853775 3.821581 2.209189 -0.516385 36.534380 0.56931169E+03 0.14008006E+05 8.967354 7.574447 -0.146694 1.992201 0.995316 28.611547 78.343093 0.658714 0.377905 -1.114458 -0.050176 -0.021801 0.018726 0.057823 0.014008 0.021156 -0.018923 -0.091394 -0.022348 -0.056183 0.000444 0.055738 9.945803 6.423279 -0.208264 -0.646595 14.781118 -4.146780 8.633013 0.000002 130 O 10.249670 5.377705 2.148237 -0.530771 36.606661 0.57858454E+03 0.14223717E+05 8.833706 7.535095 0.140620 2.088092 0.995737 28.239960 76.061085 0.677046 0.367995 -1.127413 -0.017011 -0.053858 0.032389 0.065109 0.013385 -0.028345 0.033439 0.101262 -0.054765 -0.071127 0.002098 0.069029 9.715025 13.716569 -0.665286 -4.383258 7.345541 0.518022 8.082964 0.000000 131 O 7.597775 2.662269 2.209189 -0.516385 36.534374 0.56931159E+03 0.14008002E+05 8.967353 7.574446 -0.146694 1.992201 0.995316 28.611546 78.343086 0.658714 0.377905 -1.114458 0.050176 0.021801 0.018726 0.057823 0.014008 -0.021156 0.018923 -0.091394 -0.022348 -0.056183 0.000444 0.055738 9.945802 6.423278 -0.208264 0.646595 14.781115 4.146779 8.633012 0.000002 132 O 9.201880 1.106145 2.148237 -0.530771 36.606661 0.57858454E+03 0.14223717E+05 8.833706 7.535095 0.140620 2.088092 0.995737 28.239960 76.061085 0.677046 0.367995 -1.127413 0.017011 0.053858 0.032389 0.065109 0.013385 0.028345 -0.033439 0.101262 -0.054765 -0.071127 0.002098 0.069029 9.715025 13.716569 -0.665286 4.383258 7.345541 -0.518022 8.082964 0.000000 133 O 9.146119 5.369925 8.981690 -0.516385 36.534403 0.56931205E+03 0.14008016E+05 8.967358 7.574449 -0.146694 1.992201 0.995316 28.611548 78.343098 0.658714 0.377905 -1.114458 0.021801 -0.050176 0.018726 0.057823 -0.014008 0.018923 0.021156 0.091394 -0.022348 -0.056183 0.000444 0.055738 9.945810 14.781127 0.208259 4.146791 6.423280 -0.646595 8.633022 0.000002 134 O 7.589995 3.765820 8.920737 -0.530771 36.606669 0.57858468E+03 0.14223721E+05 8.833707 7.535096 0.140620 2.088092 0.995737 28.239961 76.061088 0.677046 0.367995 -1.127413 0.053858 -0.017011 0.032389 0.065109 -0.013385 -0.033439 -0.028345 -0.101262 -0.054765 -0.071127 0.002098 0.069029 9.715028 7.345541 0.665282 -0.518021 13.716574 -4.383262 8.082968 0.000000 135 O 10.305431 1.113925 8.981690 -0.516385 36.534394 0.56931188E+03 0.14008011E+05 8.967356 7.574448 -0.146694 1.992201 0.995316 28.611545 78.343085 0.658714 0.377905 -1.114458 -0.021801 0.050176 0.018726 0.057823 -0.014008 -0.018923 -0.021156 0.091394 -0.022348 -0.056183 0.000444 0.055738 9.945808 14.781124 0.208259 -4.146790 6.423279 0.646595 8.633020 0.000002 136 O 11.861555 2.718030 8.920737 -0.530771 36.606669 0.57858467E+03 0.14223721E+05 8.833707 7.535096 0.140620 2.088092 0.995737 28.239961 76.061087 0.677046 0.367995 -1.127413 -0.053858 0.017011 0.032389 0.065109 -0.013385 0.033439 0.028345 -0.101262 -0.054765 -0.071127 0.002098 0.069029 9.715027 7.345541 0.665282 0.518021 13.716574 4.383262 8.082968 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000210 The total net atomic charge of the unit cell is -0.000009 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= 71840 The rms potential error without charges in kcal/mol is= 4.84745 The rms potential error with partial charges in kcal/mol is= 1.04486 The RRMSE value at monopole order= 0.21555 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.03723 The RRMSE value at monopole order with cloud penetration is= 0.21397 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.72781 The RRMSE value at dipole order= 0.15014 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.70158 The RRMSE value at dipole order with cloud penetration= 0.14473 ****************************************************** 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.