364 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.781000 0.000000 0.000000 }, { 0.000000 15.883700 0.000000 }, { 0.000000 0.000000 25.173700 }] Mg 7.605564 13.092299 7.092690 1.320983 Mg 6.105604 11.916269 10.004028 1.408974 Mg 10.000348 5.239874 13.006999 1.364768 Mg 3.175436 2.791401 19.679540 1.321033 Mg 4.675396 3.967431 22.590878 1.408927 Mg 0.780652 10.643826 0.420149 1.364735 Mg 2.215064 2.791401 7.092690 1.321566 Mg 0.715104 3.967431 10.004028 1.408826 Mg 4.609848 10.643826 13.006999 1.364750 Mg 8.565936 13.092299 19.679540 1.321207 Mg 10.065896 11.916269 22.590878 1.408960 Mg 6.171152 5.239874 0.420149 1.364719 H 8.749860 1.076915 9.515659 0.138167 H 7.000103 2.058528 13.037459 0.110376 H 5.697759 14.725778 10.950560 0.116721 H 4.838513 15.025980 13.029907 0.132788 H 5.940331 15.532670 14.059511 0.133936 H 4.929073 0.624229 15.854396 0.132906 H 1.734663 3.092556 15.471756 0.119949 H 3.528621 1.589958 12.186588 0.120966 H 8.791906 8.923463 10.353943 0.122587 H 10.626832 10.028968 6.925285 0.129583 H 1.077022 6.733100 8.919042 0.118194 H 2.100139 7.200081 6.862351 0.132383 H 0.930400 7.551111 5.835264 0.116935 H 1.553542 9.033060 4.118417 0.115718 H 4.673564 11.577629 4.533783 0.125304 H 3.387390 9.382502 7.705670 0.123821 H 2.506583 6.610796 13.503173 0.072389 H 0.453880 6.015157 16.224450 0.150954 H 1.566479 6.523436 17.256571 0.145733 H 1.484544 4.973186 16.868896 0.167629 H 4.219683 6.159699 14.857518 0.137294 H 3.883316 5.025603 15.934952 0.151451 H 3.983580 6.556791 16.390596 0.140797 H 3.604088 11.771410 1.427349 0.408576 H 2.031140 14.806785 22.102509 0.138061 H 3.780897 13.825172 0.450609 0.110411 H 5.083242 1.157922 23.537409 0.116737 H 5.942487 0.857720 0.443057 0.132844 H 4.840669 0.351030 1.472661 0.134211 H 5.851927 15.259471 3.267546 0.133132 H 9.046337 12.791144 2.884906 0.119994 H 7.252379 14.293742 24.773438 0.120945 H 1.989095 6.960237 22.940793 0.122606 H 0.154168 5.854732 19.512135 0.129554 H 9.703978 9.150600 21.505892 0.118197 H 8.680861 8.683619 19.449201 0.132337 H 9.850600 8.332589 18.422114 0.116885 H 9.227458 6.850640 16.705267 0.115712 H 6.107437 4.306071 17.120633 0.125293 H 7.393610 6.501198 20.292520 0.123839 H 8.274418 9.272904 0.916323 0.072376 H 10.327120 9.868543 3.637600 0.150975 H 9.214521 9.360264 4.669721 0.145757 H 9.296456 10.910514 4.282046 0.167635 H 6.561317 9.724001 2.270668 0.137291 H 6.897684 10.858097 3.348102 0.151435 H 6.797421 9.326909 3.803746 0.140833 H 7.176912 4.112290 14.014199 0.408584 H 3.359360 14.806785 9.515659 0.138058 H 1.609603 13.825172 13.037459 0.110357 H 0.307259 1.157922 10.950560 0.116723 H 10.229013 0.857720 13.029907 0.132804 H 0.549831 0.351030 14.059511 0.133970 H 10.319573 15.259471 15.854396 0.132929 H 7.125163 12.791144 15.471756 0.119961 H 8.919121 14.293742 12.186588 0.120945 H 3.401406 6.960237 10.353943 0.122573 H 5.236332 5.854732 6.925285 0.129716 H 6.467522 9.150600 8.919042 0.118186 H 7.490639 8.683619 6.862351 0.132288 H 6.320900 8.332589 5.835264 0.116888 H 6.944042 6.850640 4.118417 0.115698 H 10.064064 4.306071 4.533783 0.125608 H 8.777890 6.501198 7.705670 0.123783 H 7.897083 9.272904 13.503173 0.072389 H 5.844380 9.868543 16.224450 0.150957 H 6.956979 9.360264 17.256571 0.145735 H 6.875044 10.910514 16.868896 0.167635 H 9.610183 9.724001 14.857518 0.137292 H 9.273816 10.858097 15.934952 0.151459 H 9.374080 9.326909 16.390596 0.140797 H 8.994588 4.112290 1.427349 0.408544 H 7.421640 1.076915 22.102509 0.138087 H 9.171397 2.058528 0.450609 0.110489 H 10.473742 14.725778 23.537409 0.116771 H 0.551987 15.025980 0.443057 0.132774 H 10.231169 15.532670 1.472661 0.134129 H 0.461427 0.624229 3.267546 0.132986 H 3.655837 3.092556 2.884906 0.119949 H 1.861879 1.589958 24.773438 0.120722 H 7.379595 8.923463 22.940793 0.122587 H 5.544668 10.028968 19.512135 0.129553 H 4.313478 6.733100 21.505892 0.118201 H 3.290361 7.200081 19.449201 0.132336 H 4.460100 7.551111 18.422114 0.116884 H 3.836958 9.033060 16.705267 0.115710 H 0.716937 11.577629 17.120633 0.125302 H 2.003110 9.382502 20.292520 0.123836 H 2.883918 6.610796 0.916323 0.072313 H 4.936620 6.015157 3.637600 0.150872 H 3.824021 6.523436 4.669721 0.145635 H 3.905956 4.973186 4.282046 0.167939 H 1.170817 6.159699 2.270668 0.137177 H 1.507184 5.025603 3.348102 0.151773 H 1.406921 6.556791 3.803746 0.140748 H 1.786412 11.771410 14.014199 0.408588 H 3.681712 9.006058 0.143490 0.160050 H 5.113428 8.858339 24.617361 0.166273 H 5.009931 9.377736 0.954083 0.146020 H 5.534965 12.370226 24.232204 0.160533 H 6.206622 11.522036 0.239150 0.156716 H 6.263761 10.981990 23.907463 0.174285 H 7.099289 6.877642 12.730340 0.159996 H 5.667572 7.025361 12.030511 0.166257 H 5.771069 6.505964 13.540933 0.145963 H 5.246035 3.513474 11.645354 0.160525 H 4.574378 4.361664 12.826000 0.156696 H 4.517239 4.901710 11.320613 0.174298 H 9.072212 6.877642 0.143490 0.160035 H 10.503928 7.025361 24.617361 0.166275 H 10.400431 6.505964 0.954083 0.146064 H 0.144465 3.513474 24.232204 0.160557 H 0.816122 4.361664 0.239150 0.156873 H 0.873261 4.901710 23.907463 0.174299 H 1.708789 9.006058 12.730340 0.160001 H 0.277072 8.858339 12.030511 0.166246 H 0.380569 9.377736 13.540933 0.145961 H 10.636535 12.370226 11.645354 0.160512 H 9.964878 11.522036 12.826000 0.156699 H 9.907739 10.981990 11.320613 0.174281 C 7.266394 15.674035 10.087102 -0.000863 C 8.103000 0.906959 10.190314 -0.104901 C 7.990877 1.772621 11.280335 -0.031962 C 7.059399 1.488303 12.282248 -0.170721 C 6.204466 0.371679 12.191623 0.148398 C 6.303651 15.448487 11.058806 -0.154036 C 5.341986 15.824930 13.326957 -0.297618 C 4.347977 0.906959 13.913504 0.149124 C 4.289760 1.059443 15.303092 -0.170868 C 3.293596 1.853628 15.882087 -0.010091 C 2.405241 2.549334 15.074012 -0.146486 C 2.489333 2.455620 13.702045 -0.031095 C 3.465013 1.643963 13.133119 -0.175012 C 7.414094 14.721013 8.974424 0.599204 C 8.910497 2.952780 11.388582 0.640317 C 3.223519 2.006111 17.364818 0.549323 C 1.529824 3.245040 12.853691 0.619982 C 10.285074 7.675004 9.805156 -0.013708 C 9.466796 8.777333 9.701944 -0.143641 C 9.618808 9.668408 8.664788 -0.022307 C 10.547052 9.430153 7.657840 -0.168970 C 0.575705 8.305587 7.738395 0.142789 C 0.476520 7.463751 8.830934 -0.156040 C 1.493169 7.921201 6.562784 -0.300486 C 2.328696 9.033060 5.991341 0.149297 C 2.219808 9.426976 4.672239 -0.181844 C 3.076897 10.395882 4.133522 -0.056631 C 4.064437 10.956576 4.913906 -0.123979 C 4.173325 10.608723 6.275803 -0.005457 C 3.308689 9.638229 6.794382 -0.138238 C 10.135218 6.712452 10.963146 0.607897 C 8.723985 10.899395 8.581714 0.609885 C 2.905480 10.819976 2.698621 0.645936 C 5.186739 11.263132 7.139261 0.635818 C 1.871582 6.429722 14.187897 0.305626 C 1.374578 5.888088 16.536604 -0.342781 C 3.709742 5.951622 15.668111 -0.357246 C 3.514606 0.209665 22.673952 -0.000732 C 2.678000 14.976741 22.777164 -0.104668 C 2.790123 14.111079 23.867185 -0.031946 C 3.721601 14.395397 24.869098 -0.170684 C 4.576535 15.512021 24.778473 0.148737 C 4.477349 0.435213 23.645656 -0.154021 C 5.439015 0.058770 0.740107 -0.297705 C 6.433023 14.976741 1.326654 0.149259 C 6.491240 14.824257 2.716242 -0.170598 C 7.487405 14.030072 3.295237 -0.009887 C 8.375759 13.334366 2.487162 -0.146244 C 8.291667 13.428080 1.115195 -0.031181 C 7.315987 14.239737 0.546269 -0.175075 C 3.366906 1.162687 21.561274 0.599567 C 1.870504 12.930920 23.975432 0.640311 C 7.557481 13.877589 4.777968 0.549514 C 9.251176 12.638660 0.266841 0.619858 C 0.495926 8.208696 22.392006 -0.013678 C 1.314204 7.106367 22.288794 -0.143651 C 1.162192 6.215292 21.251638 -0.022318 C 0.233948 6.453547 20.244690 -0.169025 C 10.205295 7.578113 20.325245 0.142753 C 10.304480 8.419949 21.417784 -0.156065 C 9.287832 7.962499 19.149634 -0.300467 C 8.452304 6.850640 18.578191 0.149284 C 8.561192 6.456724 17.259089 -0.181932 C 7.704103 5.487818 16.720372 -0.056666 C 6.716563 4.927124 17.500756 -0.124073 C 6.607675 5.274977 18.862653 -0.005442 C 7.472311 6.245471 19.381232 -0.138254 C 0.645782 9.171248 23.549996 0.607886 C 2.057015 4.984305 21.168564 0.609852 C 7.875521 5.063724 15.285471 0.645884 C 5.594261 4.620568 19.726111 0.635788 C 8.909418 9.453978 1.601047 0.305598 C 9.406423 9.995612 3.949754 -0.342781 C 7.071258 9.932078 3.081261 -0.357258 C 1.875894 0.209665 10.087102 -0.000644 C 2.712500 14.976741 10.190314 -0.104776 C 2.600377 14.111079 11.280335 -0.032034 C 1.668899 14.395397 12.282248 -0.170732 C 0.813966 15.512021 12.191623 0.148533 C 0.913151 0.435213 11.058806 -0.154216 C 10.732486 0.058770 13.326957 -0.297648 C 9.738477 14.976741 13.913504 0.149166 C 9.680260 14.824257 15.303092 -0.170863 C 8.684096 14.030072 15.882087 -0.010036 C 7.795741 13.334366 15.074012 -0.146467 C 7.879833 13.428080 13.702045 -0.031096 C 8.855513 14.239737 13.133119 -0.175021 C 2.023594 1.162687 8.974424 0.598866 C 3.519997 12.930920 11.388582 0.640305 C 8.614019 13.877589 17.364818 0.549486 C 6.920324 12.638660 12.853691 0.619995 C 4.894574 8.208696 9.805156 -0.013723 C 4.076296 7.106367 9.701944 -0.143698 C 4.228308 6.215292 8.664788 -0.022273 C 5.156552 6.453547 7.657840 -0.168890 C 5.966205 7.578113 7.738395 0.142770 C 5.867020 8.419949 8.830934 -0.156105 C 6.883669 7.962499 6.562784 -0.300468 C 7.719196 6.850640 5.991341 0.149219 C 7.610308 6.456724 4.672239 -0.181846 C 8.467397 5.487818 4.133522 -0.056645 C 9.454937 4.927124 4.913906 -0.123725 C 9.563825 5.274977 6.275803 -0.005363 C 8.699189 6.245471 6.794382 -0.138380 C 4.744718 9.171248 10.963146 0.607899 C 3.333485 4.984305 8.581714 0.609392 C 8.295980 5.063724 2.698621 0.645916 C 10.577239 4.620568 7.139261 0.635238 C 7.262082 9.453978 14.187897 0.305621 C 6.765078 9.995612 16.536604 -0.342782 C 9.100242 9.932078 15.668111 -0.357244 C 8.905106 15.674035 22.673952 -0.000609 C 8.068500 0.906959 22.777164 -0.104549 C 8.180623 1.772621 23.867185 -0.032054 C 9.112101 1.488303 24.869098 -0.170572 C 9.967035 0.371679 24.778473 0.148934 C 9.867849 15.448487 23.645656 -0.154203 C 0.048515 15.824930 0.740107 -0.297700 C 1.042523 0.906959 1.326654 0.149013 C 1.100740 1.059443 2.716242 -0.170622 C 2.096905 1.853628 3.295237 -0.008047 C 2.985259 2.549334 2.487162 -0.146549 C 2.901167 2.455620 1.115195 -0.031709 C 1.925487 1.643963 0.546269 -0.175524 C 8.757406 14.721013 21.561274 0.599608 C 7.261004 2.952780 23.975432 0.640324 C 2.166981 2.006111 4.777968 0.551084 C 3.860676 3.245040 0.266841 0.619826 C 5.886426 7.675004 22.392006 -0.013671 C 6.704704 8.777333 22.288794 -0.143667 C 6.552692 9.668408 21.251638 -0.022327 C 5.624448 9.430153 20.244690 -0.169025 C 4.814795 8.305587 20.325245 0.142753 C 4.913980 7.463751 21.417784 -0.156066 C 3.897332 7.921201 19.149634 -0.300467 C 3.061804 9.033060 18.578191 0.149281 C 3.170692 9.426976 17.259089 -0.181935 C 2.313603 10.395882 16.720372 -0.056667 C 1.326063 10.956576 17.500756 -0.124077 C 1.217175 10.608723 18.862653 -0.005443 C 2.081811 9.638229 19.381232 -0.138259 C 6.036282 6.712452 23.549996 0.607881 C 7.447515 10.899395 21.168564 0.609849 C 2.485021 10.819976 15.285471 0.645880 C 0.203761 11.263132 19.726111 0.635782 C 3.518918 6.429722 1.601047 0.305477 C 4.015923 5.888088 3.949754 -0.342819 C 1.680758 5.951622 3.081261 -0.357277 C 4.580847 9.388855 0.073004 -0.411194 C 5.720399 11.464855 24.564496 -0.393855 C 6.200153 6.494845 12.659854 -0.411153 C 5.060601 4.418845 11.977646 -0.393795 C 9.971347 6.494845 0.073004 -0.411182 C 0.329899 4.418845 24.564496 -0.393824 C 0.809653 9.388855 12.659854 -0.411180 C 10.451101 11.464855 11.977646 -0.393834 N 2.313603 6.119990 15.408822 0.067904 N 8.467397 9.763710 2.821972 0.067941 N 7.704103 9.763710 15.408822 0.067904 N 3.076897 6.119990 2.821972 0.068146 N 4.488130 10.772325 24.765886 0.099738 N 6.292870 5.111375 12.179036 0.099509 N 9.878630 5.111375 24.765886 0.099804 N 0.902370 10.772325 12.179036 0.099507 O 6.716563 13.663159 8.920552 -0.680978 O 8.263637 14.921148 8.036452 -0.550021 O 9.843053 2.984547 10.558102 -0.597206 O 8.691642 3.808911 12.269913 -0.660168 O 4.103249 1.507363 18.105680 -0.506113 O 2.267244 2.665285 17.845132 -0.572049 O 0.525035 3.740611 13.432183 -0.657036 O 1.785334 3.357814 11.633774 -0.620770 O 0.097029 5.683188 11.026836 -0.706401 O 9.305081 6.944354 11.866882 -0.614342 O 7.784960 10.959753 9.383748 -0.635399 O 9.002135 11.779352 7.705670 -0.625586 O 1.916862 10.394293 2.067768 -0.590217 O 3.787365 11.590336 2.227621 -0.462942 O 6.213090 11.722171 6.585440 -0.645910 O 4.962494 11.298076 8.376549 -0.610144 O 0.651172 6.488491 13.908469 -0.545776 O 4.064437 2.220541 21.507402 -0.681998 O 2.517364 0.962552 20.623302 -0.552388 O 0.937947 12.899153 23.144952 -0.597340 O 2.089358 12.074789 24.856763 -0.660318 O 6.677751 14.376337 5.518830 -0.505947 O 8.513756 13.218415 5.258282 -0.572011 O 10.255965 12.143089 0.845333 -0.656670 O 8.995666 12.525886 24.220624 -0.620082 O 10.683971 10.200512 23.613686 -0.706456 O 1.475919 8.939346 24.453732 -0.614293 O 2.996040 4.923947 21.970598 -0.635289 O 1.778865 4.104348 20.292520 -0.625552 O 8.864138 5.489407 14.654618 -0.590196 O 6.993635 4.293364 14.814471 -0.462957 O 4.567910 4.161529 19.172290 -0.645966 O 5.818506 4.585624 20.963399 -0.610170 O 10.129828 9.395209 1.321619 -0.545763 O 1.326063 2.220541 8.920552 -0.680452 O 2.873137 0.962552 8.036452 -0.549408 O 4.452553 12.899153 10.558102 -0.597307 O 3.301142 12.074789 12.269913 -0.660149 O 9.493749 14.376337 18.105680 -0.506555 O 7.657744 13.218415 17.845132 -0.572163 O 5.915535 12.143089 13.432183 -0.657022 O 7.175834 12.525886 11.633774 -0.620871 O 5.487529 10.200512 11.026836 -0.706441 O 3.914581 8.939346 11.866882 -0.614374 O 2.394460 4.923947 9.383748 -0.635106 O 3.611635 4.104348 7.705670 -0.624142 O 7.307362 5.489407 2.067768 -0.590236 O 9.177865 4.293364 2.227621 -0.462764 O 0.822590 4.161529 6.585440 -0.643450 O 10.352994 4.585624 8.376549 -0.609622 O 6.041672 9.395209 13.908469 -0.545768 O 9.454937 13.663159 21.507402 -0.682162 O 7.907864 14.921148 20.623302 -0.552860 O 6.328447 2.984547 23.144952 -0.597389 O 7.479858 3.808911 24.856763 -0.660297 O 1.287251 1.507363 5.518830 -0.519978 O 3.123256 2.665285 5.258282 -0.579008 O 4.865465 3.740611 0.845333 -0.656338 O 3.605166 3.357814 24.220624 -0.619910 O 5.293471 5.683188 23.613686 -0.706413 O 6.866419 6.944354 24.453732 -0.614301 O 8.386540 10.959753 21.970598 -0.635296 O 7.169365 11.779352 20.292520 -0.625511 O 3.473638 10.394293 14.654618 -0.590195 O 1.603135 11.590336 14.814471 -0.462962 O 9.958410 11.722171 19.172290 -0.645922 O 0.428006 11.298076 20.963399 -0.610173 O 4.739328 6.488491 1.321619 -0.545900 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 Mg 7.605564 13.092299 7.092690 1.320983 27.486042 0.43583877E+03 0.10426796E+05 10.534542 9.147510 -0.921131 1.779930 0.999220 21.474052 65.790841 0.355607 0.719965 -0.912593 -0.000253 0.004721 -0.010240 0.011279 -0.010212 0.003213 0.017155 0.033155 -0.042382 -0.030693 0.004082 0.026611 12.045591 7.856611 0.422064 1.061715 11.658721 0.706917 16.621442 0.000236 2 Mg 6.105604 11.916269 10.004028 1.408974 24.648911 0.32579882E+03 0.72955220E+04 9.980834 8.099874 -1.094362 1.760740 0.999276 19.732884 59.769144 0.362210 0.755159 -0.895817 0.001329 -0.001741 0.000074 0.002192 -0.001562 0.022733 -0.018668 -0.022552 -0.095357 -0.046327 0.011206 0.035121 11.872895 11.291545 -0.613869 -0.489337 12.283114 2.649197 12.044027 -0.000815 3 Mg 10.000348 5.239874 13.006999 1.364768 25.214144 0.39012603E+03 0.91193837E+04 10.081874 8.792926 -1.044632 1.752536 0.999385 20.931884 64.335201 0.352576 0.743179 -0.901292 -0.007978 0.005337 0.027704 0.029320 0.001820 0.004904 -0.012966 -0.023453 0.052528 -0.021677 -0.003670 0.025347 11.343128 11.536159 0.546658 0.074264 10.893850 -0.124387 11.599375 -0.000090 4 Mg 3.175436 2.791401 19.679540 1.321033 27.477311 0.43563667E+03 0.10420895E+05 10.533026 9.145861 -0.921248 1.779956 0.999221 21.471116 65.781416 0.355606 0.720039 -0.912557 0.000306 -0.004704 -0.010278 0.011308 -0.010293 -0.003228 -0.017093 0.033112 -0.042245 -0.030633 0.004021 0.026612 12.044630 7.855309 0.422165 -1.062385 11.658049 -0.708238 16.620531 -0.000489 5 Mg 4.675396 3.967431 22.590878 1.408927 24.653379 0.32586127E+03 0.72972837E+04 9.981959 8.100601 -1.094434 1.760680 0.999277 19.734831 59.776892 0.362197 0.755150 -0.895818 -0.001306 0.001785 0.000034 0.002212 -0.001588 -0.022730 0.018670 -0.022447 -0.095277 -0.046297 0.011206 0.035091 11.874524 11.292923 -0.613688 0.489350 12.285050 -2.649343 12.045598 -0.000660 6 Mg 0.780652 10.643826 0.420149 1.364735 25.214863 0.39014656E+03 0.91199540E+04 10.081936 8.793070 -1.044552 1.752555 0.999385 20.932055 64.335358 0.352579 0.743164 -0.901300 0.007983 -0.005340 0.027717 0.029334 0.001816 -0.004912 0.013001 -0.023517 0.052531 -0.021710 -0.003677 0.025387 11.343036 11.535839 0.547052 -0.074394 10.894001 0.124303 11.599268 0.000018 7 Mg 2.215064 2.791401 7.092690 1.321566 27.445402 0.43494970E+03 0.10400597E+05 10.526519 9.139703 -0.921004 1.780276 0.999220 21.458262 65.734762 0.355656 0.720205 -0.912483 -0.000175 -0.004649 -0.010185 0.011197 0.009953 0.003171 -0.017394 0.032943 -0.042217 -0.030797 0.004435 0.026362 12.038209 7.848915 -0.419631 1.061894 11.646712 -0.698599 16.619001 -0.000084 8 Mg 0.715104 3.967431 10.004028 1.408826 24.659489 0.32596468E+03 0.73001783E+04 9.983451 8.101789 -1.094489 1.760605 0.999276 19.737685 59.787903 0.362177 0.755131 -0.895823 0.001297 0.001799 0.000125 0.002222 0.001617 0.022756 0.018648 -0.022462 -0.095263 -0.046299 0.011197 0.035102 11.876260 11.294389 0.613886 -0.489898 12.286376 -2.649767 12.048014 -0.000903 9 Mg 4.609848 10.643826 13.006999 1.364750 25.213977 0.39012277E+03 0.91192928E+04 10.081856 8.792910 -1.044649 1.752532 0.999385 20.931815 64.335033 0.352575 0.743182 -0.901291 -0.007976 -0.005339 0.027705 0.029320 -0.001814 0.004905 0.012966 -0.023449 0.052529 -0.021674 -0.003674 0.025348 11.343103 11.536132 -0.546735 0.074398 10.893934 0.124497 11.599245 -0.000186 10 Mg 8.565936 13.092299 19.679540 1.321207 27.474652 0.43557841E+03 0.10419116E+05 10.532198 9.145118 -0.920892 1.780086 0.999220 21.469990 65.775968 0.355630 0.720018 -0.912566 0.000307 0.004675 -0.010272 0.011290 0.010295 -0.003220 0.017102 0.033122 -0.042176 -0.030636 0.004029 0.026607 12.043717 7.854673 -0.422217 -1.062385 11.657394 0.708307 16.619083 -0.000458 11 Mg 10.065896 11.916269 22.590878 1.408960 24.651098 0.32583085E+03 0.72964346E+04 9.981412 8.100273 -1.094434 1.760698 0.999277 19.733972 59.773668 0.362201 0.755159 -0.895815 -0.001320 -0.001795 0.000067 0.002229 0.001584 -0.022745 -0.018647 -0.022419 -0.095184 -0.046277 0.011218 0.035058 11.873645 11.292194 0.613643 0.489677 12.284464 2.648879 12.044276 -0.000473 12 Mg 6.171152 5.239874 0.420149 1.364719 25.216669 0.39017798E+03 0.91208490E+04 10.082261 8.793307 -1.044446 1.752574 0.999385 20.932715 64.337420 0.352582 0.743144 -0.901308 0.008009 0.005363 0.027714 0.029342 -0.001839 -0.004933 -0.013032 -0.023506 0.052683 -0.021745 -0.003700 0.025445 11.343465 11.536434 -0.546984 -0.074936 10.894245 -0.124538 11.599715 0.000078 13 H 8.749860 1.076915 9.515659 0.138167 1.070469 0.80445925E+01 0.78979191E+02 1.719306 1.652666 -1.151836 2.348950 0.996571 3.428092 9.555222 0.490004 1.273203 -0.710790 0.029093 0.010125 -0.033457 0.045478 0.001467 -0.012934 -0.006728 0.008436 0.012673 -0.012348 -0.005295 0.017643 1.724240 1.826918 0.230481 -0.313242 1.589050 -0.057196 1.756751 0.000300 14 H 7.000103 2.058528 13.037459 0.110376 1.088643 0.83617040E+01 0.83881074E+02 1.812451 1.740325 -1.219909 2.297980 0.993930 3.797911 11.124430 0.449510 1.358304 -0.691120 -0.001304 0.018028 0.029105 0.034261 0.002198 -0.004585 0.005449 -0.003523 0.028527 -0.009874 -0.002367 0.012241 1.835975 1.581705 0.004793 -0.096028 2.069055 0.463303 1.857166 -0.000182 15 H 5.697759 14.725778 10.950560 0.116721 0.992670 0.72596444E+01 0.71295440E+02 1.780411 1.676719 -1.546659 2.135891 0.991774 4.138135 12.558096 0.429460 1.452234 -0.670149 -0.022403 -0.023570 -0.006604 0.033182 0.005101 -0.002219 -0.001024 0.006732 0.016562 -0.008874 0.001767 0.007106 1.844008 1.915715 0.481122 0.044435 2.119511 0.182731 1.496799 -0.000128 16 H 4.838513 15.025980 13.029907 0.132788 1.013852 0.78741771E+01 0.77950790E+02 1.748003 1.700147 -1.171059 2.325864 0.993395 3.733268 10.925861 0.449460 1.376573 -0.687598 -0.013737 -0.022444 -0.010464 0.028319 0.006923 -0.003869 0.001605 -0.010311 0.000928 -0.010414 0.001925 0.008490 1.777438 1.742799 0.288365 0.097453 2.089325 0.260249 1.500190 -0.000021 17 H 5.940331 15.532670 14.059511 0.133936 1.001247 0.77951095E+01 0.76625575E+02 1.707395 1.670977 -1.014221 2.397688 0.996535 3.611558 10.377686 0.463879 1.343229 -0.694968 0.016945 -0.003333 0.023602 0.029245 0.003213 0.005317 -0.001946 0.005177 0.015138 -0.008076 -0.000352 0.008428 1.721177 1.833789 -0.308690 0.268855 1.611125 -0.150001 1.718616 0.000203 18 H 4.929073 0.624229 15.854396 0.132906 1.073733 0.80272170E+01 0.78033198E+02 1.662900 1.604721 -1.093281 2.369647 0.997619 3.300570 8.879122 0.523753 1.202999 -0.727711 0.026164 -0.017506 0.024146 0.039674 -0.009657 0.005232 -0.003170 0.007973 -0.006356 -0.009402 -0.004445 0.013846 1.657405 1.687092 -0.322954 0.222616 1.566771 -0.132100 1.718352 -0.000424 19 H 1.734663 3.092556 15.471756 0.119949 1.197326 0.92923371E+01 0.94981704E+02 1.867945 1.785512 -1.475736 2.177205 0.992735 3.809085 10.985223 0.465757 1.286566 -0.705922 -0.031556 0.018014 0.016351 0.039845 -0.007971 -0.007919 0.003414 0.007950 -0.015467 -0.009222 -0.005870 0.015092 1.884943 1.867962 -0.385849 -0.156167 1.959788 0.269965 1.827080 -0.000143 20 H 3.528621 1.589958 12.186588 0.120966 1.049642 0.84019083E+01 0.84780074E+02 1.794419 1.766337 -1.393374 2.221307 0.992032 3.903730 11.644036 0.435903 1.392517 -0.683639 0.002251 -0.001895 -0.036406 0.036525 -0.007213 -0.005786 -0.001035 -0.003689 0.041786 -0.015350 0.000009 0.015341 1.783543 1.629565 -0.036386 0.022175 1.610509 0.078040 2.110555 -0.000117 21 H 8.791906 8.923463 10.353943 0.122587 1.005899 0.75198791E+01 0.73723917E+02 1.738664 1.665080 -1.302891 2.261831 0.994931 3.776090 11.062425 0.451875 1.382580 -0.685616 -0.032335 0.003767 0.025335 0.041250 -0.002194 -0.014509 0.002283 0.012301 0.004182 -0.011246 -0.007221 0.018467 1.770712 1.902663 -0.154840 -0.305590 1.549331 0.067892 1.860142 0.000052 22 H 10.626832 10.028968 6.925285 0.129583 1.075513 0.81939332E+01 0.81137284E+02 1.747760 1.686114 -1.126276 2.351452 0.996509 3.552061 10.072896 0.475407 1.301105 -0.704150 0.004384 0.027463 -0.026776 0.038606 0.000335 -0.005050 -0.009101 -0.010397 0.024045 -0.011082 -0.004027 0.015108 1.755763 1.559264 -0.054448 -0.107919 1.689232 -0.365539 2.018793 -0.000115 23 H 1.077022 6.733100 8.919042 0.118194 0.963123 0.70769836E+01 0.69067628E+02 1.745890 1.657296 -1.518567 2.149878 0.991834 4.100719 12.410000 0.431218 1.455402 -0.669712 0.022723 -0.026124 0.004615 0.034930 -0.005575 -0.003806 0.001554 0.006078 0.013734 -0.008670 0.000264 0.008405 1.788548 1.878350 -0.443086 0.042290 1.961740 -0.146740 1.525554 -0.000117 24 H 2.100139 7.200081 6.862351 0.132383 0.936310 0.72392784E+01 0.70473595E+02 1.679715 1.648138 -1.199915 2.310387 0.993337 3.780832 11.125840 0.447149 1.407094 -0.680942 0.014687 -0.020057 0.013826 0.028446 -0.004618 -0.000850 -0.003585 -0.008214 -0.007990 -0.006440 -0.001878 0.008317 1.691860 1.764661 -0.285704 0.110454 1.737884 -0.189478 1.573035 -0.000100 25 H 0.930400 7.551111 5.835264 0.116935 1.040372 0.81500160E+01 0.81275313E+02 1.762713 1.716199 -1.128907 2.326398 0.994755 3.854538 11.275177 0.453208 1.355214 -0.691171 -0.015535 -0.004219 -0.017116 0.023497 0.001156 0.007154 -0.000599 -0.000456 0.009553 -0.007183 -0.001081 0.008264 1.787221 1.780320 0.208929 0.241188 1.589749 0.220333 1.991593 -0.000009 26 H 1.553542 9.033060 4.118417 0.115718 1.016624 0.75662371E+01 0.74128409E+02 1.730833 1.653201 -1.293837 2.258465 0.994721 3.816851 11.097642 0.461529 1.354574 -0.690658 -0.024774 -0.012713 -0.020194 0.034397 0.011085 0.003856 0.003981 0.003822 0.004169 -0.011970 -0.001173 0.013143 1.759997 1.909192 0.204437 0.347029 1.551969 0.097504 1.818830 -0.000037 27 H 4.673564 11.577629 4.533783 0.125304 1.119276 0.84779334E+01 0.84809912E+02 1.799929 1.717143 -1.286041 2.274800 0.994374 3.677842 10.540546 0.469456 1.304230 -0.702547 0.024402 0.029476 -0.012122 0.040140 0.009025 -0.005006 -0.003530 -0.005503 -0.010022 -0.008759 -0.004417 0.013176 1.813332 1.890510 0.386318 -0.168569 1.760778 -0.232240 1.788709 -0.000152 28 H 3.387390 9.382502 7.705670 0.123821 1.077260 0.83454108E+01 0.83961316E+02 1.817873 1.753426 -1.386161 2.226686 0.992672 3.856693 11.439164 0.440673 1.381524 -0.685866 -0.000616 -0.008153 0.037693 0.038569 0.004795 -0.002861 -0.003625 -0.004948 0.026376 -0.009810 -0.001114 0.010924 1.842389 1.646437 0.048738 0.187696 1.551912 -0.244711 2.328818 -0.000088 29 H 2.506583 6.610796 13.503173 0.072389 0.995079 0.73036340E+01 0.70070249E+02 1.640100 1.574263 -0.762659 2.501849 0.999592 3.535581 9.776900 0.501724 1.272468 -0.710112 0.022183 0.013860 -0.053856 0.059872 0.000416 -0.001487 -0.002515 0.007825 0.035253 -0.010085 -0.002120 0.012205 1.658531 1.771927 0.090144 -0.365870 1.377997 -0.182963 1.825668 -0.000028 30 H 0.453880 6.015157 16.224450 0.150954 0.965131 0.70673689E+01 0.67886424E+02 1.666473 1.589324 -1.226348 2.295709 0.997665 3.593682 10.255114 0.475754 1.340289 -0.694365 -0.020275 -0.001300 -0.005892 0.021153 0.001055 -0.004799 -0.001806 0.008847 -0.012510 -0.006446 -0.002149 0.008594 1.699040 2.317699 -0.149377 0.193427 1.291764 0.001063 1.487657 0.000103 31 H 1.566479 6.523436 17.256571 0.145733 0.883561 0.63710883E+01 0.59466019E+02 1.563908 1.506169 -0.795730 2.508340 0.999311 3.360253 9.366752 0.491457 1.335258 -0.696956 0.003905 0.010061 0.016594 0.019795 0.003931 -0.003235 0.004837 0.003637 0.008027 -0.008656 0.002989 0.005667 1.586302 1.353912 0.102298 0.088906 1.568332 0.452492 1.836661 0.000105 32 H 1.484544 4.973186 16.868896 0.167629 0.891296 0.65710872E+01 0.61821516E+02 1.578822 1.536073 -0.915212 2.467802 0.999154 3.285106 9.200008 0.483488 1.346536 -0.695346 -0.000376 -0.022625 0.008721 0.024251 0.002482 -0.007353 -0.001614 0.000185 -0.003674 -0.007699 -0.000566 0.008266 1.575252 1.319479 -0.164679 0.013129 1.990834 -0.188328 1.415442 -0.000168 33 H 4.219683 6.159699 14.857518 0.137294 0.938932 0.68605404E+01 0.65615781E+02 1.661907 1.585801 -1.044184 2.382096 0.997513 3.615966 10.401506 0.465893 1.374580 -0.687853 0.010028 0.005482 -0.015319 0.019112 0.000060 -0.000093 -0.003992 0.009413 0.004850 -0.007302 0.003380 0.003921 1.689326 1.756717 0.077552 -0.462875 1.314876 -0.114344 1.996385 0.001334 34 H 3.883316 5.025603 15.934952 0.151451 0.886149 0.66578870E+01 0.63466713E+02 1.626184 1.587636 -1.113073 2.369058 0.995452 3.572630 10.400846 0.452584 1.419701 -0.679475 0.000108 -0.021399 0.009201 0.023294 -0.000912 -0.000138 -0.005237 -0.000133 -0.022078 -0.009456 0.003371 0.006085 1.624202 1.440209 -0.163593 0.076619 2.038894 -0.183107 1.393503 0.000084 35 H 3.983580 6.556791 16.390596 0.140797 0.927015 0.66979937E+01 0.63546482E+02 1.639912 1.562027 -0.969416 2.425584 0.997849 3.494069 9.942889 0.472602 1.366041 -0.690354 0.001647 0.011569 0.015901 0.019733 0.000886 -0.001476 0.004878 0.003104 -0.005106 -0.006428 0.002628 0.003801 1.675200 1.444007 0.148611 0.224992 1.663011 0.495031 1.918583 0.000119 36 H 3.604088 11.771410 1.427349 0.408576 0.412133 0.23737992E+01 0.17845884E+02 1.049351 1.004867 -1.366676 2.379208 0.999614 2.422807 6.695374 0.510749 1.595160 -0.646642 -0.002341 0.011121 -0.011541 0.016197 0.005527 -0.001578 -0.007833 -0.000354 -0.022443 -0.011559 -0.000237 0.011796 1.072127 0.919153 -0.012142 -0.013673 0.986468 -0.190752 1.310760 0.006440 37 H 2.031140 14.806785 22.102509 0.138061 1.071693 0.80566732E+01 0.79130593E+02 1.720797 1.654038 -1.153659 2.347970 0.996549 3.430936 9.566363 0.489724 1.273404 -0.710734 -0.029094 -0.010116 -0.033412 0.045444 0.001473 0.012916 0.006770 0.008434 0.012490 -0.012369 -0.005255 0.017624 1.725748 1.828548 0.230833 0.313624 1.590432 0.057231 1.758263 0.000045 38 H 3.780897 13.825172 0.450609 0.110411 1.088345 0.83587039E+01 0.83843050E+02 1.812112 1.740009 -1.219573 2.298180 0.993936 3.797151 11.121502 0.449555 1.358299 -0.691124 0.001280 -0.018014 0.029128 0.034272 0.002193 0.004577 -0.005447 -0.003528 0.028556 -0.009869 -0.002376 0.012245 1.835626 1.581421 0.004772 0.095998 2.068629 -0.463172 1.856828 -0.000225 39 H 5.083242 1.157922 23.537409 0.116737 0.992653 0.72595205E+01 0.71294133E+02 1.780407 1.676717 -1.546788 2.135836 0.991774 4.138185 12.558363 0.429455 1.452255 -0.670145 0.022392 0.023576 -0.006610 0.033180 0.005105 0.002206 0.001027 0.006743 0.016549 -0.008878 0.001780 0.007097 1.844003 1.915734 0.481117 -0.044440 2.119480 -0.182712 1.496794 -0.000126 40 H 5.942487 0.857720 0.443057 0.132844 1.013626 0.78719283E+01 0.77922280E+02 1.747699 1.699874 -1.170705 2.326064 0.993401 3.732517 10.922912 0.449513 1.376523 -0.687610 0.013722 0.022453 -0.010435 0.028308 0.006927 0.003872 -0.001598 -0.010314 0.000947 -0.010420 0.001929 0.008491 1.777113 1.742486 0.288276 -0.097416 2.088920 -0.260143 1.499932 -0.000042 41 H 4.840669 0.351030 1.472661 0.134211 1.000270 0.77853996E+01 0.76507270E+02 1.706439 1.670073 -1.013939 2.398043 0.996543 3.609262 10.369976 0.463941 1.343450 -0.694930 -0.016967 0.003362 0.023642 0.029294 0.003223 -0.005319 0.001957 0.005183 0.015166 -0.008094 -0.000342 0.008435 1.720201 1.832702 -0.308397 -0.268683 1.610224 0.149899 1.717678 -0.000046 42 H 5.851927 15.259471 3.267546 0.133132 1.072552 0.80159568E+01 0.77897604E+02 1.661870 1.603753 -1.091904 2.370505 0.997635 3.298307 8.871996 0.523825 1.203237 -0.727664 -0.026194 0.017556 0.024162 0.039725 -0.009653 -0.005242 0.003182 0.007997 -0.006410 -0.009393 -0.004470 0.013863 1.656377 1.686069 -0.322672 -0.222478 1.565834 0.132034 1.717227 0.000480 43 H 9.046337 12.791144 2.884906 0.119994 1.196795 0.92869362E+01 0.94911411E+02 1.867324 1.784944 -1.475104 2.177543 0.992746 3.807859 10.980326 0.465856 1.286495 -0.705941 0.031590 -0.017993 0.016356 0.039865 -0.007961 0.007924 -0.003403 0.007957 -0.015536 -0.009241 -0.005851 0.015092 1.884306 1.867350 -0.385656 0.156138 1.959127 -0.269858 1.826440 0.000329 44 H 7.252379 14.293742 24.773438 0.120945 1.049599 0.84015047E+01 0.84774652E+02 1.794340 1.766270 -1.393201 2.221373 0.992034 3.903694 11.643687 0.435922 1.392478 -0.683646 -0.002252 0.001897 -0.036407 0.036526 -0.007219 0.005785 0.001039 -0.003693 0.041824 -0.015363 0.000011 0.015352 1.783452 1.629497 -0.036385 -0.022157 1.610444 -0.078039 2.110416 -0.000042 45 H 1.989095 6.960237 22.940793 0.122606 1.005858 0.75195150E+01 0.73719678E+02 1.738639 1.665057 -1.302947 2.261819 0.994931 3.776028 11.062302 0.451869 1.382610 -0.685610 0.032334 -0.003767 0.025342 0.041254 -0.002190 0.014511 -0.002286 0.012306 0.004189 -0.011247 -0.007223 0.018470 1.770687 1.902631 -0.154835 0.305587 1.549309 -0.067891 1.860120 0.000213 46 H 0.154168 5.854732 19.512135 0.129554 1.075772 0.81965209E+01 0.81169778E+02 1.748064 1.686395 -1.126626 2.351253 0.996506 3.552659 10.075206 0.475358 1.301129 -0.704143 -0.004383 -0.027456 -0.026772 0.038598 0.000335 0.005051 0.009099 -0.010378 0.024067 -0.011078 -0.004031 0.015109 1.756075 1.559530 -0.054473 0.107953 1.689523 0.365629 2.019172 0.000157 47 H 9.703978 9.150600 21.505892 0.118197 0.963070 0.70764831E+01 0.69061411E+02 1.745821 1.657234 -1.518453 2.149934 0.991835 4.100544 12.409286 0.431228 1.455397 -0.669714 -0.022715 0.026128 0.004618 0.034928 -0.005569 0.003808 -0.001561 0.006061 0.013735 -0.008660 0.000255 0.008405 1.788476 1.878276 -0.443056 -0.042292 1.961659 0.146737 1.525495 -0.000003 48 H 8.680861 8.683619 19.449201 0.132337 0.936432 0.72404708E+01 0.70487940E+02 1.679833 1.648248 -1.199901 2.310350 0.993338 3.781216 11.127101 0.447145 1.407050 -0.680949 -0.014676 0.020047 0.013847 0.028443 -0.004597 0.000845 0.003592 -0.008222 -0.008014 -0.006427 -0.001887 0.008314 1.691984 1.764791 -0.285734 -0.110464 1.738017 0.189508 1.573144 0.000051 49 H 9.850600 8.332589 18.422114 0.116885 1.040424 0.81504400E+01 0.81279819E+02 1.762704 1.716189 -1.128609 2.326501 0.994759 3.854576 11.274954 0.453236 1.355128 -0.691189 0.015549 0.004210 -0.017108 0.023498 0.001167 -0.007158 0.000607 -0.000468 0.009551 -0.007196 -0.001070 0.008266 1.787216 1.780316 0.208927 -0.241186 1.589753 -0.220327 1.991578 0.000136 50 H 9.227458 6.850640 16.705267 0.115712 1.016630 0.75662802E+01 0.74128843E+02 1.730832 1.653199 -1.293821 2.258463 0.994722 3.816866 11.097641 0.461532 1.354563 -0.690660 0.024778 0.012706 -0.020194 0.034397 0.011089 -0.003854 -0.003984 0.003817 0.004175 -0.011974 -0.001172 0.013146 1.760001 1.909192 0.204432 -0.347022 1.551976 -0.097498 1.818834 0.000070 51 H 6.107437 4.306071 17.120633 0.125293 1.119395 0.84792572E+01 0.84827624E+02 1.800140 1.717341 -1.286394 2.274623 0.994370 3.678355 10.542764 0.469397 1.304327 -0.702525 -0.024415 -0.029465 -0.012128 0.040141 0.009036 0.005014 0.003533 -0.005508 -0.010006 -0.008773 -0.004416 0.013188 1.813548 1.890729 0.386368 0.168577 1.760968 0.232268 1.788946 0.000045 52 H 7.393610 6.501198 20.292520 0.123839 1.077233 0.83451879E+01 0.83958801E+02 1.817867 1.753422 -1.386254 2.226651 0.992672 3.856687 11.439256 0.440664 1.381555 -0.685859 0.000619 0.008153 0.037695 0.038572 0.004792 0.002866 0.003628 -0.004940 0.026380 -0.009806 -0.001122 0.010928 1.842389 1.646440 0.048739 -0.187693 1.551919 0.244708 2.328808 0.000128 53 H 8.274418 9.272904 0.916323 0.072376 0.995132 0.73041276E+01 0.70076146E+02 1.640152 1.574310 -0.762632 2.501847 0.999592 3.535709 9.777325 0.501719 1.272458 -0.710113 -0.022184 -0.013868 -0.053846 0.059866 0.000417 0.001488 0.002515 0.007827 0.035251 -0.010086 -0.002119 0.012204 1.658581 1.771988 0.090152 0.365886 1.378035 0.182973 1.825720 0.000037 54 H 10.327120 9.868543 3.637600 0.150975 0.964999 0.70661611E+01 0.67871956E+02 1.666338 1.589203 -1.226174 2.295815 0.997666 3.593356 10.253984 0.475765 1.340313 -0.694362 0.020277 0.001297 -0.005889 0.021155 0.001057 0.004798 0.001809 0.008840 -0.012506 -0.006446 -0.002146 0.008591 1.698895 2.317476 -0.149357 -0.193407 1.291671 -0.001062 1.487538 -0.000009 55 H 9.214521 9.360264 4.669721 0.145757 0.883528 0.63708139E+01 0.59463041E+02 1.563894 1.506157 -0.795809 2.508319 0.999311 3.360189 9.366656 0.491447 1.335294 -0.696948 -0.003901 -0.010064 0.016594 0.019796 0.003929 0.003237 -0.004837 0.003644 0.008035 -0.008657 0.002987 0.005670 1.586282 1.353899 0.102298 -0.088904 1.568316 -0.452485 1.836632 -0.000015 56 H 9.296456 10.910514 4.282046 0.167635 0.891404 0.65720624E+01 0.61832519E+02 1.578888 1.536137 -0.915362 2.467704 0.999154 3.285234 9.200276 0.483505 1.346449 -0.695362 0.000389 0.022615 0.008722 0.024242 0.002492 0.007354 0.001611 0.000198 -0.003663 -0.007698 -0.000576 0.008273 1.575312 1.319526 -0.164674 -0.013128 1.990916 0.188344 1.415495 0.000254 57 H 6.561317 9.724001 2.270668 0.137291 0.938932 0.68605872E+01 0.65616744E+02 1.661951 1.585841 -1.044136 2.382120 0.997513 3.616043 10.401977 0.465869 1.374641 -0.687841 -0.010032 -0.005491 -0.015311 0.019110 0.000062 0.000094 0.003994 0.009416 0.004845 -0.007304 0.003379 0.003924 1.689367 1.756762 0.077562 0.462888 1.314910 0.114357 1.996429 0.001303 58 H 6.897684 10.858097 3.348102 0.151435 0.886330 0.66596587E+01 0.63487943E+02 1.626403 1.587842 -1.113353 2.368898 0.995450 3.573088 10.402598 0.452556 1.419692 -0.679475 -0.000113 0.021386 0.009205 0.023284 -0.000915 0.000136 0.005238 -0.000125 -0.022062 -0.009453 0.003371 0.006082 1.624417 1.440391 -0.163626 -0.076636 2.039184 0.183147 1.393676 0.000051 59 H 6.797421 9.326909 3.803746 0.140833 0.926910 0.66970848E+01 0.63536120E+02 1.639841 1.561963 -0.969468 2.425593 0.997849 3.493879 9.942425 0.472590 1.366113 -0.690340 -0.001653 -0.011578 0.015903 0.019740 0.000890 0.001476 -0.004876 0.003106 -0.005102 -0.006428 0.002630 0.003798 1.675121 1.443942 0.148604 -0.224971 1.662941 -0.494998 1.918481 0.000030 60 H 7.176912 4.112290 14.014199 0.408584 0.412144 0.23739133E+01 0.17847147E+02 1.049411 1.004923 -1.366793 2.379152 0.999613 2.422967 6.696126 0.510705 1.595263 -0.646625 0.002339 -0.011116 -0.011542 0.016194 0.005528 0.001573 0.007840 -0.000348 -0.022461 -0.011570 -0.000230 0.011800 1.072193 0.919209 -0.012140 0.013683 0.986533 0.190769 1.310838 0.006464 61 H 3.359360 14.806785 9.515659 0.138058 1.071586 0.80553020E+01 0.79110617E+02 1.720413 1.653685 -1.153581 2.348000 0.996552 3.430262 9.562850 0.489889 1.273079 -0.710807 0.029072 -0.010143 -0.033430 0.045449 -0.001480 -0.012904 0.006782 0.008483 0.012599 -0.012365 -0.005274 0.017639 1.725352 1.828128 -0.230733 -0.313529 1.590051 0.057215 1.757877 0.000243 62 H 1.609603 13.825172 13.037459 0.110357 1.088685 0.83620688E+01 0.83885582E+02 1.812491 1.740358 -1.219920 2.297965 0.993930 3.797993 11.124697 0.449509 1.358296 -0.691122 -0.001302 -0.018034 0.029103 0.034263 -0.002200 -0.004588 -0.005451 -0.003528 0.028535 -0.009880 -0.002365 0.012245 1.836022 1.581736 -0.004792 -0.096036 2.069106 -0.463329 1.857222 -0.000214 63 H 0.307259 1.157922 10.950560 0.116723 0.992800 0.72608037E+01 0.71309547E+02 1.780541 1.676830 -1.546867 2.135777 0.991774 4.138427 12.559150 0.429456 1.452193 -0.670155 -0.022393 0.023565 -0.006609 0.033173 -0.005108 -0.002212 0.001035 0.006731 0.016577 -0.008881 0.001771 0.007110 1.844151 1.915856 -0.481184 0.044422 2.119687 -0.182750 1.496910 -0.000120 64 H 10.229013 0.857720 13.029907 0.132804 1.013841 0.78740691E+01 0.77949454E+02 1.747989 1.700134 -1.171059 2.325865 0.993396 3.733239 10.925758 0.449463 1.376569 -0.687598 -0.013735 0.022443 -0.010465 0.028317 -0.006923 -0.003870 -0.001607 -0.010311 0.000922 -0.010415 0.001925 0.008491 1.777424 1.742784 -0.288359 0.097442 2.089306 -0.260246 1.500183 -0.000021 65 H 0.549831 0.351030 14.059511 0.133970 1.001168 0.77943655E+01 0.76616699E+02 1.707331 1.670918 -1.014275 2.397681 0.996536 3.611419 10.377298 0.463877 1.343263 -0.694961 0.016945 0.003332 0.023603 0.029246 -0.003214 0.005317 0.001944 0.005174 0.015144 -0.008075 -0.000354 0.008429 1.721109 1.833707 0.308663 0.268827 1.611063 0.149985 1.718557 0.000137 66 H 10.319573 15.259471 15.854396 0.132929 1.074042 0.80301950E+01 0.78069534E+02 1.663198 1.604997 -1.093915 2.369315 0.997613 3.301159 8.881181 0.523717 1.202967 -0.727714 0.026166 0.017509 0.024132 0.039668 0.009658 0.005226 0.003175 0.007973 -0.006450 -0.009386 -0.004469 0.013855 1.657703 1.687393 0.323042 0.222666 1.567042 0.132128 1.718673 -0.000481 67 H 7.125163 12.791144 15.471756 0.119961 1.197451 0.92935691E+01 0.94997550E+02 1.868067 1.785623 -1.475918 2.177109 0.992734 3.809338 10.986180 0.465745 1.286554 -0.705922 -0.031556 -0.018015 0.016342 0.039842 0.007970 -0.007916 -0.003413 0.007949 -0.015508 -0.009227 -0.005865 0.015093 1.885067 1.868086 0.385891 -0.156178 1.959921 -0.269989 1.827193 -0.000213 68 H 8.919121 14.293742 12.186588 0.120945 1.049814 0.84036710E+01 0.84802078E+02 1.794577 1.766489 -1.393543 2.221196 0.992031 3.904128 11.645410 0.435898 1.392465 -0.683647 0.002253 0.001892 -0.036398 0.036516 0.007215 -0.005789 0.001037 -0.003687 0.041781 -0.015352 0.000011 0.015341 1.783696 1.629705 0.036390 0.022171 1.610642 -0.078051 2.110741 -0.000128 69 H 3.401406 6.960237 10.353943 0.122573 1.005952 0.75203980E+01 0.73730222E+02 1.738715 1.665129 -1.302913 2.261807 0.994931 3.776228 11.062894 0.451872 1.382567 -0.685618 -0.032333 -0.003768 0.025331 0.041246 0.002197 -0.014508 -0.002281 0.012297 0.004171 -0.011247 -0.007218 0.018465 1.770765 1.902711 0.154845 -0.305591 1.549384 -0.067880 1.860199 0.000046 70 H 5.236332 5.854732 6.925285 0.129716 1.074666 0.81859820E+01 0.81041590E+02 1.747160 1.685556 -1.125340 2.352037 0.996520 3.550578 10.068737 0.475359 1.301508 -0.704072 0.004370 -0.027490 -0.026810 0.038647 -0.000332 -0.005039 0.009125 -0.010396 0.024041 -0.011080 -0.004046 0.015126 1.755155 1.558741 0.054419 -0.107829 1.688672 0.365367 2.018052 -0.000121 71 H 6.467522 9.150600 8.919042 0.118186 0.963091 0.70766985E+01 0.69063971E+02 1.745838 1.657253 -1.518437 2.149936 0.991835 4.100605 12.409472 0.431228 1.455386 -0.669716 0.022718 0.026127 0.004617 0.034929 0.005572 -0.003806 -0.001558 0.006064 0.013728 -0.008662 0.000259 0.008403 1.788492 1.878297 0.443059 0.042291 1.961667 0.146740 1.525513 -0.000107 72 H 7.490639 8.683619 6.862351 0.132288 0.936577 0.72418930E+01 0.70504951E+02 1.679968 1.648377 -1.199865 2.310327 0.993338 3.781569 11.128237 0.447143 1.406995 -0.680959 0.014679 0.020036 0.013843 0.028435 0.004600 -0.000844 0.003590 -0.008221 -0.008012 -0.006427 -0.001887 0.008314 1.692118 1.764938 0.285768 0.110479 1.738150 0.189533 1.573267 -0.000097 73 H 6.320900 8.332589 5.835264 0.116888 1.040448 0.81506988E+01 0.81283145E+02 1.762737 1.716221 -1.128670 2.326474 0.994758 3.854642 11.275244 0.453229 1.355136 -0.691187 -0.015550 0.004197 -0.017116 0.023502 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3.465013 1.643963 13.133119 -0.175012 34.171010 0.49986315E+03 0.12243187E+05 9.306656 7.589835 -0.260885 1.882402 0.998168 31.160671 93.268708 0.578653 0.432160 -1.047988 -0.024864 0.004454 0.011536 0.027769 0.026161 -0.017490 0.007849 -0.019814 0.038425 -0.041007 0.017044 0.023963 10.340395 12.311356 -5.226617 0.474513 9.682078 0.146836 9.027752 0.000274 146 C 7.414094 14.721013 8.974424 0.599204 23.958834 0.25334370E+03 0.52536756E+04 7.685810 5.639690 0.045802 2.075776 0.999670 22.097934 61.548744 0.627366 0.470795 -1.022268 -0.014990 -0.038246 -0.036204 0.054756 -0.039300 0.060405 -0.069900 0.080281 -0.092983 -0.100045 -0.020009 0.120054 9.191752 5.761225 1.527891 -1.157439 11.202082 4.592191 10.611948 -0.002200 147 C 8.910497 2.952780 11.388582 0.640317 22.400518 0.23291464E+03 0.47639117E+04 7.461922 5.492511 -0.171991 2.013490 0.999181 22.013632 62.349023 0.616542 0.485709 -1.007016 0.029633 0.063765 -0.007082 0.070670 -0.062091 0.052973 -0.058027 0.010372 0.107259 -0.080874 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6.456724 4.672239 -0.181846 36.198178 0.48663561E+03 0.11787120E+05 9.541280 7.396596 0.071050 1.983901 0.999520 30.653889 89.928648 0.599806 0.421591 -1.059187 0.014510 -0.040649 -0.011340 0.044626 0.008071 0.003980 -0.028028 0.003353 -0.099149 -0.046726 0.016211 0.030514 10.872888 9.044289 -3.048117 -0.110582 8.497584 3.581027 15.076792 0.000556 233 C 8.467397 5.487818 4.133522 -0.056645 38.372074 0.44148045E+03 0.10312094E+05 9.713553 6.877873 0.143892 2.041125 0.999099 27.440729 76.024478 0.652593 0.401817 -1.084885 -0.019010 0.015306 0.069095 0.073279 -0.008884 0.000558 -0.001130 0.010340 -0.019978 -0.007542 -0.006120 0.013662 11.902857 9.881762 -2.719477 2.625266 7.998909 3.104728 17.827901 0.000324 234 C 9.454937 4.927124 4.913906 -0.123725 34.754927 0.45049325E+03 0.10716599E+05 9.327015 7.150923 -0.032483 1.959046 0.999573 29.870088 87.198216 0.604881 0.425664 -1.055322 -0.025840 -0.002303 0.025980 0.036715 0.013588 -0.026887 -0.009314 -0.025926 -0.127378 -0.054177 0.009395 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8.459295 -0.000117 243 C 9.100242 9.932078 15.668111 -0.357244 26.069936 0.42455639E+03 0.99331358E+04 7.458509 6.679124 0.248041 2.059841 0.997419 30.435379 87.598133 0.664386 0.394035 -1.077823 -0.078375 -0.007605 -0.000403 0.078744 -0.002700 -0.007916 0.016497 0.109914 -0.039500 -0.054897 -0.007654 0.062551 7.785600 9.692916 0.266042 0.832254 6.408215 -0.307370 7.255669 0.001477 244 C 8.905106 15.674035 22.673952 -0.000609 36.265221 0.41718964E+03 0.96417222E+04 9.501087 6.786584 0.052434 2.033609 0.999255 26.576882 74.088895 0.640154 0.414000 -1.073027 0.011782 0.025908 0.029772 0.041187 -0.004984 -0.007012 -0.017514 0.012662 -0.011699 -0.023891 0.009911 0.013980 11.637508 8.754073 -3.232836 1.383294 14.391742 5.350239 11.766710 0.001756 245 C 8.068500 0.906959 22.777164 -0.104549 33.570046 0.44317172E+03 0.10493011E+05 9.154269 7.107563 -0.028827 1.966392 0.999574 29.391607 85.431842 0.605170 0.427465 -1.054844 0.020112 0.005105 0.008083 0.022269 0.030425 -0.009667 -0.041433 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0.149013 32.851772 0.39374602E+03 0.89902769E+04 9.041490 6.679026 0.110510 2.057356 0.999403 25.553629 71.348593 0.631405 0.424856 -1.063617 -0.022546 -0.036590 -0.017778 0.046511 0.022284 0.019228 0.010555 0.015691 -0.037270 -0.022658 -0.016418 0.039077 10.777572 11.697524 5.753853 1.975588 9.610259 2.159675 11.024933 0.000086 252 C 1.100740 1.059443 2.716242 -0.170622 33.207275 0.45039844E+03 0.10661977E+05 8.907457 7.043198 0.195365 2.027007 0.999706 29.749444 85.272740 0.626457 0.413023 -1.068472 0.018132 0.003728 0.020399 0.027546 -0.009428 -0.016913 -0.013772 -0.010179 -0.093818 -0.041461 0.014836 0.026625 9.831843 8.534566 3.453233 1.926874 7.757853 2.537186 13.203111 0.000295 253 C 2.096905 1.853628 3.295237 -0.008047 37.632336 0.43391410E+03 0.10119342E+05 9.709020 6.902652 0.035437 2.015424 0.999238 27.068668 75.608127 0.637820 0.411774 -1.075315 0.003074 -0.018517 -0.041543 0.045587 0.003656 0.000421 -0.002287 0.021303 -0.034643 -0.012337 -0.004698 0.017035 11.708163 8.581969 3.097266 -0.138102 7.884551 1.730144 18.657970 0.001362 254 C 2.985259 2.549334 2.487162 -0.146549 34.481084 0.47477595E+03 0.11487817E+05 9.363589 7.401904 -0.185321 1.901474 0.999397 30.937710 92.243769 0.584962 0.432742 -1.046922 -0.000712 -0.028752 -0.005057 0.029202 -0.018050 0.021232 0.009843 0.014734 -0.100319 -0.044789 0.006212 0.038577 10.357236 8.539630 2.746247 -2.327860 7.712210 -0.219082 14.819867 0.000384 255 C 2.901167 2.455620 1.115195 -0.031709 37.484107 0.46549661E+03 0.11093830E+05 9.763481 7.206677 -0.074831 1.977346 0.999271 27.927097 79.923972 0.614266 0.418393 -1.066636 -0.025522 -0.041306 0.022298 0.053430 -0.003810 0.017413 0.002481 0.013542 0.018124 -0.015865 -0.006502 0.022367 11.589249 11.973200 5.128749 -2.453555 9.663901 -0.986395 13.130646 0.002171 256 C 1.925487 1.643963 0.546269 -0.175524 34.191142 0.50019843E+03 0.12253391E+05 9.309231 7.591560 -0.259906 1.882456 0.998181 31.175181 93.318182 0.578684 0.432067 -1.048050 0.024861 0.004469 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-0.046017 0.008244 0.037773 9.953486 11.228826 3.804472 3.470320 9.071345 -0.290120 9.560287 0.000793 265 C 4.814795 8.305587 20.325245 0.142753 31.357551 0.40260361E+03 0.92665599E+04 8.823723 6.806283 0.015854 2.027931 0.999579 25.871386 73.111401 0.616725 0.431493 -1.056899 -0.029487 -0.008661 -0.031130 0.043745 0.006562 0.036520 0.010457 0.023488 0.017384 -0.029909 -0.016324 0.046232 10.284376 10.440524 2.078222 4.441241 8.590029 -1.705930 11.822574 0.001492 266 C 4.913980 7.463751 21.417784 -0.156066 34.284982 0.48746550E+03 0.11871449E+05 9.393904 7.538521 -0.220190 1.903899 0.998294 30.642822 91.624322 0.575290 0.437179 -1.044382 0.019569 -0.001243 0.021305 0.028955 -0.010544 -0.030689 0.035153 0.003747 -0.043197 -0.047881 -0.003046 0.050927 10.546775 9.502074 1.561826 3.153098 9.492828 -3.034327 12.645424 0.000010 267 C 3.897332 7.921201 19.149634 -0.300467 33.891840 0.50219467E+03 0.12300185E+05 9.228809 7.480172 -0.349821 1.867629 0.996476 31.419937 93.684926 0.598528 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9.383748 -0.635106 45.522526 0.69222496E+03 0.17748831E+05 10.267934 8.256406 -0.107040 1.999297 0.994637 29.257081 79.756807 0.646871 0.369289 -1.129526 0.065488 0.028632 -0.009644 0.072122 -0.070156 0.003977 -0.041970 0.031278 0.076934 -0.092818 0.015176 0.077643 11.754534 15.201412 3.724001 -4.724211 9.649161 -2.299746 10.413029 0.005877 342 O 3.611635 4.104348 7.705670 -0.624142 32.927293 0.51682548E+03 0.12286625E+05 8.039627 6.952072 0.428977 2.178029 0.997793 28.012986 72.922256 0.734686 0.350684 -1.147140 0.050839 0.028466 0.025586 0.063636 -0.059666 0.015945 0.027289 -0.048347 0.126104 -0.091528 0.032145 0.059383 8.583893 6.459369 1.517760 0.446947 10.663354 3.793014 8.628956 0.004439 343 O 7.307362 5.489407 2.067768 -0.590236 40.476665 0.57201661E+03 0.13942983E+05 9.425200 7.434119 0.156278 2.117025 0.993190 27.466542 72.313319 0.693549 0.362311 -1.138238 0.012077 0.012542 0.046221 0.049391 0.029121 0.009577 -0.057651 -0.025821 -0.163757 -0.086386 0.010515 0.075871 10.917362 13.739226 -0.969795 6.155581 6.100910 0.313144 12.911952 0.000832 344 O 9.177865 4.293364 2.227621 -0.462764 24.034746 0.34398280E+03 0.74522497E+04 6.653655 5.749820 0.178111 2.171726 0.995614 24.308987 62.189835 0.784427 0.360415 -1.129226 -0.024242 0.011802 0.039080 0.047478 -0.004273 -0.044994 0.041154 -0.027387 0.010815 -0.060397 -0.004411 0.064808 7.127527 6.660442 -1.733356 -1.373161 6.141376 2.531079 8.580763 0.007488 345 O 0.822590 4.161529 6.585440 -0.643450 39.942246 0.64015826E+03 0.16056641E+05 9.233978 7.838742 0.245694 2.115024 0.996235 28.819111 77.083308 0.678425 0.359945 -1.139577 -0.051571 0.031507 -0.000006 0.060434 0.037084 -0.037508 0.040287 0.010952 -0.168244 -0.092526 0.026946 0.065580 9.964660 12.658063 -4.769589 -1.029004 9.121161 0.491445 8.114756 0.006824 346 O 10.352994 4.585624 8.376549 -0.609622 39.486539 0.59018992E+03 0.14507270E+05 9.233429 7.535490 0.199781 2.106398 0.996429 28.253749 74.840032 0.690637 0.360797 -1.138772 -0.040191 0.000804 -0.045037 0.060368 0.062278 -0.038347 0.024509 -0.093432 0.058620 -0.104195 0.035481 0.068714 10.647624 6.801601 -0.840460 1.409188 7.440856 -2.970690 17.700415 0.009160 347 O 6.041672 9.395209 13.908469 -0.545768 37.160265 0.58352782E+03 0.14283899E+05 8.842784 7.527200 0.353827 2.169847 0.996332 27.454981 72.259132 0.687202 0.364113 -1.137678 0.109464 -0.027494 0.036360 0.118576 0.020349 0.031305 -0.010735 0.038605 -0.229209 -0.085527 0.014946 0.070581 9.729359 14.058675 -0.863444 4.033271 6.827609 -0.272574 8.301793 0.001825 348 O 9.454937 13.663159 21.507402 -0.682162 45.180732 0.69142562E+03 0.17734786E+05 10.194913 8.217447 -0.154118 1.974817 0.994665 29.909459 81.724098 0.652028 0.366235 -1.131135 0.021616 0.092639 0.022625 0.097781 0.000045 -0.067125 -0.016528 0.044396 -0.160224 -0.088996 0.006148 0.082849 11.886704 8.356465 -4.037927 0.302146 16.984616 3.144617 10.319030 -0.005332 349 O 7.907864 14.921148 20.623302 -0.552860 27.204574 0.42432966E+03 0.95695697E+04 6.956433 6.200128 0.747924 2.291837 0.999052 26.648636 66.812894 0.799444 0.339726 -1.160253 -0.013533 0.048131 0.018818 0.053421 0.032152 0.034870 -0.045909 0.098992 0.078452 -0.096403 0.029495 0.066908 7.226893 6.057279 -0.933380 1.949798 6.394223 0.985459 9.229178 -0.037926 350 O 6.328447 2.984547 23.144952 -0.597389 43.245999 0.62725783E+03 0.15675260E+05 9.916910 7.821852 -0.038972 2.036383 0.994525 28.266128 75.813168 0.670090 0.365767 -1.133418 0.075618 -0.026539 -0.003896 0.080234 0.068934 -0.014367 -0.026125 0.034608 0.128408 -0.093530 0.019315 0.074215 11.523081 15.128382 -3.447547 5.163373 9.734504 -2.125274 9.706359 0.056241 351 O 7.479858 3.808911 24.856763 -0.660297 44.766177 0.71435855E+03 0.18424374E+05 9.986829 8.276941 0.099269 2.034806 0.998441 30.156527 81.917225 0.660351 0.359629 -1.139298 0.012276 -0.058256 -0.058163 0.083231 0.036892 -0.024558 -0.010862 -0.058237 0.182629 -0.079651 0.008983 0.070668 11.193613 9.114784 -0.700134 0.510358 14.448770 5.462614 10.017284 0.087471 352 O 1.287251 1.507363 5.518830 -0.519978 26.500048 0.40983607E+03 0.91817061E+04 6.885476 6.138546 0.748854 2.296258 0.999148 26.392754 66.399337 0.792941 0.344788 -1.153585 -0.002563 -0.031064 -0.039669 0.050449 -0.016499 -0.047635 -0.037911 0.032056 -0.057451 -0.074161 0.017443 0.056718 7.235470 6.013281 1.180016 -1.884716 5.791543 -0.607198 9.901585 -0.001824 353 O 3.123256 2.665285 5.258282 -0.579008 29.933211 0.46548314E+03 0.10786333E+05 7.580233 6.606510 0.484942 2.211742 0.996652 27.182670 69.987595 0.751735 0.351618 -1.145741 0.026524 -0.027826 -0.049994 0.063065 0.008892 0.052843 0.022059 -0.013390 -0.162715 -0.083695 0.022989 0.060706 8.129342 6.918666 1.670260 1.086027 6.749379 2.147406 10.719982 -0.006618 354 O 4.865465 3.740611 0.845333 -0.656338 38.381473 0.62938991E+03 0.15748045E+05 9.052818 7.788817 0.111294 2.068423 0.994864 29.123990 78.262359 0.677243 0.361455 -1.136338 -0.042941 -0.063307 0.004898 0.076653 -0.035083 0.034994 0.047540 0.024583 -0.097509 -0.086022 0.032569 0.053453 9.927182 12.990863 4.688232 0.432779 9.969435 0.793554 6.821248 0.017238 355 O 3.605166 3.357814 24.220624 -0.619910 40.692999 0.65815019E+03 0.16638615E+05 9.441371 8.005812 0.106820 2.077483 0.994671 28.693843 77.292590 0.663433 0.365188 -1.134379 -0.030910 -0.012031 0.049980 0.059985 -0.056814 0.038836 0.014748 -0.063183 0.044253 -0.088653 0.029485 0.059168 10.458468 7.586939 0.689237 -1.600061 8.028231 -3.000523 15.760235 0.018289 356 O 5.293471 5.683188 23.613686 -0.706413 49.120832 0.78329667E+03 0.20732285E+05 10.751725 8.769436 -0.216654 1.939900 0.996166 30.897231 85.820738 0.628546 0.368170 -1.129398 -0.009276 0.076675 -0.032741 0.083887 -0.003561 -0.065753 0.013685 0.063127 -0.217266 -0.099688 0.005120 0.094567 12.266027 9.645834 4.644141 0.300745 16.855869 -1.806960 10.296379 0.001413 357 O 6.866419 6.944354 24.453732 -0.614301 36.913154 0.59087176E+03 0.14498645E+05 8.699676 7.488125 0.455897 2.193104 0.995555 28.067070 73.787701 0.701435 0.355864 -1.145029 0.014586 0.026299 -0.048140 0.056762 -0.040476 0.007537 0.060357 0.110869 0.072115 -0.107863 0.043039 0.064824 9.437118 9.822854 0.746103 3.482211 7.636023 -0.813016 10.852477 0.003595 358 O 8.386540 10.959753 21.970598 -0.635296 45.517592 0.69216098E+03 0.17746528E+05 10.266584 8.255547 -0.106280 1.999577 0.994635 29.256144 79.749057 0.646970 0.369246 -1.129574 -0.065373 -0.028495 -0.009674 0.071967 -0.070226 -0.004067 0.042086 0.031493 0.076945 -0.092935 0.015112 0.077823 11.752914 15.199947 3.723764 4.723244 9.648127 2.299516 10.410666 0.002407 359 O 7.169365 11.779352 20.292520 -0.625511 32.952676 0.51740946E+03 0.12303849E+05 8.042435 6.955076 0.430216 2.178086 0.997802 28.031638 72.978152 0.734681 0.350591 -1.147229 -0.050767 -0.028483 0.026232 0.063848 -0.059806 -0.016224 -0.027137 -0.048655 0.125715 -0.091705 0.032516 0.059190 8.586218 6.462439 1.518781 -0.446277 10.667041 -3.792115 8.629175 -0.001021 360 O 3.473638 10.394293 14.654618 -0.590195 40.482174 0.57208633E+03 0.13945204E+05 9.426359 7.434754 0.155683 2.116825 0.993188 27.467411 72.318611 0.693489 0.362329 -1.138216 -0.012173 -0.012627 0.046109 0.049332 0.029106 -0.009593 0.057619 -0.025843 -0.163761 -0.086363 0.010518 0.075845 10.919142 13.741319 -0.969954 -6.157110 6.101610 -0.313274 12.914499 0.000845 361 O 1.603135 11.590336 14.814471 -0.462962 24.046689 0.34419415E+03 0.74580793E+04 6.656248 5.751872 0.177227 2.171315 0.995615 24.314849 62.212932 0.784217 0.360451 -1.129182 0.024283 -0.011970 0.038986 0.047464 -0.004216 0.045011 -0.041226 -0.027373 0.010814 -0.060469 -0.004378 0.064847 7.130564 6.662980 -1.734073 1.374076 6.143824 -2.532575 8.584888 0.007569 362 O 9.958410 11.722171 19.172290 -0.645922 40.021617 0.64175308E+03 0.16106643E+05 9.244688 7.847226 0.246910 2.114711 0.996258 28.858555 77.212531 0.678224 0.359829 -1.139670 0.051577 -0.032485 0.000791 0.060960 0.037264 0.037309 -0.040103 0.011202 -0.169781 -0.092616 0.026583 0.066033 9.976700 12.674140 -4.775649 1.026639 9.130914 -0.488480 8.125045 -0.002803 363 O 0.428006 11.298076 20.963399 -0.610173 39.506414 0.59054215E+03 0.14518124E+05 9.236378 7.537616 0.199626 2.106278 0.996422 28.261275 74.866147 0.690555 0.360785 -1.138779 0.039952 -0.000729 -0.044805 0.060035 0.062684 0.038330 -0.024427 -0.093976 0.058826 -0.104614 0.035473 0.069141 10.651348 6.803828 -0.840932 -1.410098 7.443584 2.972706 17.706630 -0.002076 364 O 4.739328 6.488491 1.321619 -0.545900 37.165234 0.58362468E+03 0.14286870E+05 8.843454 7.527752 0.354065 2.169867 0.996336 27.457498 72.267381 0.687186 0.364106 -1.137683 -0.109509 0.027439 0.036474 0.118640 0.020333 -0.031291 0.010673 0.038621 -0.229207 -0.085501 0.014921 0.070580 9.730065 14.059754 -0.863396 -4.033703 6.828022 0.272464 8.302418 0.002189 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.783942 The total net atomic charge of the unit cell is -0.000003 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= 49628 The rms potential error without charges in kcal/mol is= 8.20014 The rms potential error with partial charges in kcal/mol is= 0.74550 The RRMSE value at monopole order= 0.09091 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.74474 The RRMSE value at monopole order with cloud penetration is= 0.09082 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.41272 The RRMSE value at dipole order= 0.05033 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.38912 The RRMSE value at dipole order with cloud penetration= 0.04745 ****************************************************** 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.