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16.562224 6.831257 8.359745 0.117485 C 16.565320 5.548775 7.908560 -0.159912 C 0.007052 7.105322 9.554124 -0.149691 C 7.045120 8.469662 7.779000 0.629516 C 5.987664 9.418620 8.300871 -0.295370 C 2.518080 9.457692 7.001282 0.625074 C 3.596864 9.898155 7.934544 -0.288568 C 4.255452 7.829784 9.090764 -0.193165 C 4.243068 8.252862 10.533359 0.102037 C 3.088776 8.757376 11.145358 -0.164500 C 3.077768 9.077486 12.489829 -0.159002 C 4.193704 8.910893 13.277178 0.077414 C 5.349372 8.410021 12.669359 -0.117346 C 5.370184 8.089643 11.334700 -0.142375 C 4.176332 9.251408 14.725406 0.062607 C 3.017740 9.129800 15.482773 -0.158975 C 2.997960 9.465117 16.821793 -0.162448 C 4.125076 9.924819 17.459231 0.107277 C 5.297600 10.053594 16.710041 -0.133452 C 5.319788 9.709966 15.375201 -0.114726 C 4.110112 18.000593 0.737379 -0.199763 C 5.818588 16.391328 1.519458 -0.291564 C 6.899608 17.346323 1.991177 0.620252 C 3.419876 15.931204 1.899232 -0.293475 C 2.376180 16.352261 2.912628 0.628561 C 2.992800 5.330191 6.519751 -0.040233 C 3.087400 3.975040 6.634228 -0.144742 C 5.072624 4.836302 6.532107 0.077406 C 4.986280 2.329484 6.785592 -0.170385 C 4.676680 1.786689 8.170949 0.102920 C 3.579320 0.998922 8.394997 -0.147424 C 3.261120 0.561235 9.670600 -0.145311 C 4.035120 0.914638 10.733058 0.102013 C 5.141080 1.694943 10.522638 -0.150659 C 5.479920 2.127881 9.236314 -0.143314 C 3.727240 0.439500 12.116597 -0.174157 C 5.574520 -1.179483 12.556153 -0.150265 C 5.662240 -2.522170 12.663907 -0.044359 C 3.632640 -2.077760 12.306847 0.077449 C 2.335760 -5.096802 15.146064 0.083164 C 4.253560 -5.955993 15.559818 -0.030884 C 3.569000 -5.894911 16.708224 -0.129062 C 1.272800 -5.135168 17.400539 -0.166030 C 0.624360 -6.445836 17.789943 0.113401 C 0.154800 11.958689 16.859044 -0.137953 C 0.467840 0.875956 0.952523 -0.157279 C 6.312400 7.736617 3.735955 0.071946 C 4.414552 8.598138 3.270778 -0.022004 C 5.067120 8.451431 2.115103 -0.126270 C 7.310000 7.492914 1.464582 -0.167836 C 7.962224 8.629046 0.725749 0.117485 C 7.965320 9.911527 1.176935 -0.159912 C 8.607052 0.719586 17.702359 -0.149692 C 1.554880 4.651964 16.864495 0.629516 C 2.612336 5.600922 17.386366 -0.295371 C 6.081920 5.639994 16.086777 0.625073 C 5.003136 6.080457 17.020039 -0.288568 C 4.344548 11.647481 0.005270 -0.193165 C 4.356932 12.070560 1.447864 0.102037 C 5.511224 12.575073 2.059863 -0.164499 C 5.522232 12.895183 3.404335 -0.159002 C 4.406296 12.728590 4.191684 0.077414 C 3.250628 12.227718 3.583864 -0.117346 C 3.229816 11.907341 2.249205 -0.142375 C 4.423668 13.069105 5.639912 0.062607 C 5.582260 12.947498 6.397278 -0.158975 C 5.602040 13.282814 7.736299 -0.162448 C 4.474924 13.742517 8.373737 0.107277 C 3.302400 13.871291 7.624547 -0.133452 C 3.280212 13.527664 6.289706 -0.114726 C 4.489888 14.182895 9.822873 -0.199763 C 2.781412 12.573630 10.604953 -0.291564 C 1.700392 13.528626 11.076671 0.620252 C 5.180124 12.113507 10.984726 -0.293475 C 6.223820 12.534563 11.998122 0.628561 C 5.607200 1.512494 15.605245 -0.040233 C 5.512600 0.157342 15.719723 -0.144742 C 3.527376 1.018604 15.617602 0.077406 C 3.613720 -1.488213 15.871087 -0.170385 C 3.923320 -2.031009 17.256443 0.102920 C 5.020680 -2.818776 17.480491 -0.147424 C 5.338880 4.378932 0.585106 -0.145312 C 4.564880 4.732335 1.647564 0.102013 C 3.458920 5.512640 1.437144 -0.150659 C 3.120080 5.945579 0.150819 -0.143314 C 4.872760 4.257198 3.031103 -0.174157 C 3.025480 2.638215 3.470659 -0.150266 C 2.937760 1.295527 3.578413 -0.044358 C 4.967360 1.739938 3.221353 0.077449 C 6.264240 -1.279105 6.060570 0.083163 C 4.346440 -2.138296 6.474323 -0.030884 C 5.031000 -2.077213 7.622730 -0.129062 C 7.327200 -1.317471 8.315045 -0.166030 C 7.975640 -2.628138 8.704449 0.113401 C 8.445200 15.776386 7.773549 -0.137950 C 8.132160 -2.941741 10.038018 -0.157276 C 2.287600 3.918920 12.821450 0.071947 C 4.185448 4.780441 12.356273 -0.022003 C 3.532880 4.633734 11.200598 -0.126270 C 1.290000 3.675216 10.550076 -0.167835 C 0.637776 4.811348 9.811244 0.117484 C 0.634680 6.093830 10.262429 -0.159906 C -0.007052 4.537283 8.616865 -0.149685 C 10.154880 3.172943 10.391989 0.629516 C 11.212336 2.223985 9.870118 -0.295370 C 14.681920 2.184913 11.169707 0.625073 C 13.603136 1.744450 10.236445 -0.288568 C 12.944548 3.812821 9.080225 -0.193165 C 12.956932 3.389743 7.637630 0.102037 C 14.111224 2.885229 7.025631 -0.164499 C 14.122232 2.565119 5.681160 -0.159002 C 13.006296 2.731712 4.893811 0.077414 C 11.850628 3.232584 5.501630 -0.117346 C 11.829816 3.552962 6.836289 -0.142376 C 13.023668 2.391197 3.445583 0.062607 C 14.182260 2.512805 2.688216 -0.158975 C 14.202040 2.177488 1.349196 -0.162448 C 13.074924 1.717786 0.711758 0.107277 C 11.902400 1.589011 1.460948 -0.133451 C 11.880212 1.932639 2.795788 -0.114726 C 13.089888 -6.357988 17.433610 -0.199763 C 11.381412 -4.748723 16.651531 -0.291564 C 10.300392 -5.703718 16.179812 0.620252 C 13.780124 -4.288599 16.271757 -0.293475 C 14.823820 -4.709656 15.258361 0.628561 C 14.207200 6.312414 11.651238 -0.040233 C 14.112600 7.667565 11.536761 -0.144742 C 12.127376 6.806303 11.638882 0.077406 C 12.213720 9.313121 11.385397 -0.170385 C 12.523320 9.855916 10.000040 0.102920 C 13.620680 10.643683 9.775992 -0.147424 C 13.938880 11.081370 8.500389 -0.145311 C 13.164880 10.727967 7.437931 0.102013 C 12.058920 9.947662 7.648351 -0.150659 C 11.720080 9.514724 8.934675 -0.143314 C 13.472760 11.203105 6.054392 -0.174157 C 11.625480 12.822088 5.614836 -0.150266 C 11.537760 14.164775 5.507082 -0.044359 C 13.567360 13.720365 5.864142 0.077449 C 14.864240 16.739407 3.024925 0.083164 C 12.946440 17.598598 2.611171 -0.030884 C 13.631000 17.537516 1.462765 -0.129062 C 15.927200 16.777773 0.770450 -0.166031 C 16.575640 18.088441 0.381046 0.113401 C 17.045200 -0.316084 1.311945 -0.137950 C 16.732160 10.766649 17.218466 -0.157276 C 10.887600 3.905988 14.435034 0.071947 C 12.785448 3.044467 14.900211 -0.022004 C 12.132880 3.191174 16.055886 -0.126270 C 9.890000 4.149691 16.706407 -0.167836 C 9.237776 3.013559 17.445240 0.117484 C 9.234680 1.731078 16.994054 -0.159906 C 8.592948 10.923019 0.468630 -0.149685 N 13.242968 6.588463 1.010670 -0.040774 N 13.107776 -1.451426 7.304738 -0.040984 N 12.848400 9.608405 2.629160 -0.243584 N 13.019368 11.785757 2.457808 0.074412 N 12.874544 8.733177 14.910387 0.082553 N 13.042932 10.906152 14.752663 -0.230600 N 12.065628 13.272550 12.706427 -0.261702 N 10.967924 13.166352 10.817553 0.085685 N 13.791476 7.296925 4.789691 -0.257200 N 14.873872 7.553240 6.673659 0.085262 N 4.642968 8.871840 8.074824 -0.040774 N 4.507776 16.911729 1.780757 -0.040984 N 4.248400 5.851898 6.456334 -0.243584 N 4.419368 3.674545 6.627687 0.074412 N 4.274544 -0.908270 12.346097 0.082553 N 4.442932 -3.081245 12.503821 -0.230600 N 3.465628 -5.447642 14.550056 -0.261702 N 2.367924 -5.341444 16.438930 0.085685 N 5.191476 8.163377 4.295804 -0.257200 N 6.273872 7.907063 2.411835 0.085262 N 3.957032 5.054142 17.160319 -0.040774 N 4.092224 13.094031 10.866251 -0.040984 N 4.351600 2.034200 15.541829 -0.243584 N 4.180632 -0.143152 15.713181 0.074412 N 4.325456 2.909428 3.260602 0.082553 N 4.157068 0.736453 3.418326 -0.230600 N 5.134372 -1.629945 5.464562 -0.261702 N 6.232076 -1.523747 7.353436 0.085685 N 3.408524 4.345680 13.381298 -0.257200 N 2.326128 4.089365 11.497330 0.085262 N 12.557032 2.770765 10.096165 -0.040774 N 12.692224 -5.269124 16.390232 -0.040984 N 12.951600 5.790707 11.714655 -0.243584 N 12.780632 7.968060 11.543302 0.074412 N 12.925456 12.550875 5.824892 0.082553 N 12.757068 14.723850 5.667168 -0.230600 N 13.734372 17.090247 3.620933 -0.261702 N 14.832076 16.984049 1.732059 0.085685 N 12.008524 3.479228 13.875185 -0.257200 N 10.926128 3.735542 15.759154 0.085262 O 15.316084 7.793850 2.214680 -0.600013 O 16.803884 6.864332 0.844588 -0.626439 O 11.393624 6.900131 2.937704 -0.593762 O 10.011948 5.423757 2.016616 -0.613985 O 16.639452 -1.740085 7.556769 -0.601678 O 15.186052 16.533938 6.212479 -0.605305 O 9.909608 -0.261789 6.156876 -0.613550 O 11.273052 -1.821638 5.373888 -0.584799 O 6.716084 7.666453 6.870814 -0.600013 O 8.203884 8.595970 8.240907 -0.626439 O 2.793624 8.560172 6.147791 -0.593763 O 1.411948 10.036545 7.068878 -0.613985 O 8.039452 17.200387 1.528725 -0.601677 O 6.586052 -1.073636 2.873015 -0.605305 O 1.309608 15.722091 2.928618 -0.613550 O 2.673052 17.281940 3.711606 -0.584799 O 1.883916 3.848755 15.956309 -0.600013 O 0.396116 4.778273 17.326401 -0.626439 O 5.806376 4.742474 15.233285 -0.593762 O 7.188052 6.218848 16.154373 -0.613985 O 0.560548 13.382690 10.614220 -0.601677 O 2.013948 -4.891333 11.958510 -0.605306 O 7.290392 11.904394 12.014113 -0.613550 O 5.926948 13.464243 12.797101 -0.584799 O 10.483916 3.976152 11.300175 -0.600013 O 8.996116 3.046635 9.930082 -0.626439 O 14.406376 3.082433 12.023198 -0.593762 O 15.788052 1.606060 11.102111 -0.613985 O 9.160548 -5.557782 16.642264 -0.601677 O 10.613948 12.716241 15.297974 -0.605305 O 15.890392 -4.079486 15.242371 -0.613550 O 14.526948 -5.639335 14.459383 -0.584799 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zn 12.591088 12.858811 14.583854 0.670909 103.431158 0.21771394E+04 0.71673598E+05 17.616148 14.949186 0.666029 2.042253 0.995037 49.559956 135.874825 0.483340 0.384929 -1.159450 0.007976 0.001437 -0.026048 0.027280 0.007439 -0.042105 -0.036914 0.093603 -0.262827 -0.108398 0.005980 0.102418 20.668974 14.512469 -1.087906 3.899524 19.742369 1.566172 27.752084 0.000010 2 Zn 13.330344 7.665714 2.867382 0.673774 101.809621 0.21611972E+04 0.71044540E+05 17.476588 14.917358 0.653060 2.039716 0.994795 49.506055 135.792257 0.482558 0.386119 -1.158125 -0.002323 -0.005419 0.028612 0.029213 0.010690 -0.030913 -0.029541 0.086707 -0.298515 -0.110870 0.010391 0.100478 20.430493 14.274210 -1.244523 3.203253 18.959139 1.829634 28.058130 0.000010 3 Zn 3.991088 -5.033903 12.672629 0.670909 103.431117 0.21771382E+04 0.71673548E+05 17.616143 14.949182 0.666028 2.042253 0.995037 49.559947 135.874794 0.483340 0.384929 -1.159450 0.007976 -0.001437 0.026048 0.027280 -0.007439 0.042105 -0.036914 0.093603 -0.262827 -0.108398 0.005980 0.102418 20.668968 14.512467 1.087909 -3.899519 19.742376 1.566173 27.752061 0.000010 4 Zn 4.730344 7.794589 6.218112 0.673774 101.809637 0.21611965E+04 0.71044512E+05 17.476589 14.917355 0.653060 2.039716 0.994795 49.506053 135.792249 0.482558 0.386119 -1.158125 -0.002323 0.005419 -0.028612 0.029213 -0.010690 0.030913 -0.029541 0.086707 -0.298515 -0.110870 0.010391 0.100478 20.430499 14.274212 1.244520 -3.203261 18.959136 1.829636 28.058148 0.000010 5 Zn 4.608912 -1.216206 3.587135 0.670909 103.431151 0.21771393E+04 0.71673591E+05 17.616146 14.949185 0.666029 2.042253 0.995037 49.559955 135.874817 0.483340 0.384929 -1.159450 -0.007976 -0.001437 0.026048 0.027280 0.007439 -0.042105 -0.036914 0.093603 -0.262827 -0.108398 0.005980 0.102418 20.668972 14.512469 -1.087905 3.899524 19.742367 1.566172 27.752081 0.000010 6 Zn 3.869656 3.976891 15.303607 0.673774 101.809614 0.21611971E+04 0.71044536E+05 17.476587 14.917357 0.653060 2.039716 0.994795 49.506055 135.792255 0.482558 0.386119 -1.158125 0.002323 0.005419 -0.028612 0.029213 0.010690 -0.030913 -0.029541 0.086707 -0.298515 -0.110870 0.010391 0.100478 20.430491 14.274211 -1.244522 3.203252 18.959136 1.829634 28.058127 0.000010 7 Zn 13.208912 16.676508 5.498360 0.670909 103.431130 0.21771385E+04 0.71673560E+05 17.616144 14.949182 0.666029 2.042253 0.995037 49.559951 135.874802 0.483340 0.384928 -1.159450 -0.007976 0.001437 -0.026048 0.027280 -0.007439 0.042105 -0.036914 0.093603 -0.262827 -0.108398 0.005980 0.102418 20.668969 14.512468 1.087909 -3.899520 19.742377 1.566173 27.752062 0.000010 8 Zn 12.469656 3.848016 11.952877 0.673774 101.809645 0.21611967E+04 0.71044520E+05 17.476590 14.917356 0.653060 2.039716 0.994795 49.506055 135.792258 0.482558 0.386119 -1.158125 0.002323 -0.005419 0.028612 0.029213 -0.010689 0.030913 -0.029541 0.086707 -0.298515 -0.110870 0.010391 0.100478 20.430500 14.274214 1.244519 -3.203261 18.959135 1.829636 28.058150 0.000010 9 H 14.723200 -1.740101 18.005633 0.123583 1.096102 0.88342999E+01 0.90140771E+02 1.844810 1.804414 -1.326780 2.246174 0.993442 3.934254 11.746082 0.434336 1.382074 -0.685898 0.003118 -0.000074 -0.025016 0.025210 -0.001953 -0.001082 -0.000446 0.000805 0.006588 -0.003288 0.000719 0.002569 1.858097 1.546567 -0.051166 -0.000115 1.620587 0.123272 2.407138 -0.000002 10 H 14.669880 5.187081 1.235627 0.137484 0.976524 0.75102634E+01 0.73264411E+02 1.690613 1.651190 -1.018395 2.401554 0.996877 3.570134 10.275715 0.461209 1.361352 -0.691483 0.005216 -0.021498 0.012592 0.025454 -0.009649 0.000621 -0.005225 0.009199 -0.003777 -0.011731 -0.000453 0.012184 1.702506 1.443004 -0.066449 0.060410 2.118497 -0.342609 1.546017 0.000000 11 H 12.593840 4.742019 1.482753 0.137538 0.922026 0.69681973E+01 0.67505132E+02 1.692319 1.639296 -1.343244 2.249309 0.992388 3.833043 11.425076 0.437184 1.446190 -0.673140 0.008875 -0.021263 0.010052 0.025138 0.003889 0.000946 -0.003826 -0.001695 -0.004205 -0.005820 0.000179 0.005640 1.724540 1.495219 -0.295018 0.099734 2.165429 -0.304062 1.512972 0.000003 12 H 11.811240 5.376645 0.279833 0.124228 0.981284 0.76801046E+01 0.75899676E+02 1.734505 1.698431 -1.262356 2.278450 0.993697 3.860042 11.455453 0.440021 1.408511 -0.680577 -0.010712 -0.001275 -0.021996 0.024499 0.001672 0.003687 -0.000449 0.001255 0.003684 -0.004019 -0.000440 0.004459 1.753527 1.481800 0.043967 0.258301 1.588374 0.123471 2.190408 0.000001 13 H 11.969480 7.954249 0.219869 0.111471 0.971393 0.75961658E+01 0.74786834E+02 1.716557 1.684040 -1.248374 2.284930 0.992394 3.856295 11.384216 0.444359 1.400044 -0.682308 -0.030723 0.005218 0.005445 0.031635 -0.002543 -0.004516 -0.002044 0.003959 -0.016041 -0.008018 0.001148 0.006870 1.736159 1.985908 -0.303614 -0.143614 1.629534 0.094049 1.593036 0.000000 14 H 13.467600 8.377796 0.083587 0.110192 1.176186 0.96346436E+01 0.99705882E+02 1.891433 1.851623 -1.187022 2.309482 0.994150 3.814698 11.190388 0.443527 1.334445 -0.697183 0.026332 0.021694 -0.001464 0.034149 0.006745 -0.000986 -0.005675 -0.005243 -0.033587 -0.012781 -0.001162 0.013943 1.913003 1.778199 0.305060 0.127605 2.194604 0.137174 1.766206 0.000001 15 H 10.918560 -1.054584 16.617369 0.111051 1.006675 0.74248011E+01 0.71736402E+02 1.676080 1.607228 -0.900235 2.451109 0.998445 3.476643 9.740716 0.485903 1.304672 -0.703622 -0.031579 -0.007384 0.017999 0.037091 0.008439 -0.000560 0.005038 0.022940 0.019405 -0.018463 0.007184 0.011278 1.698947 1.900828 -0.054171 -0.362155 1.420775 0.016026 1.775238 -0.000001 16 H 10.897920 -1.587869 14.385972 0.113301 1.029784 0.75062630E+01 0.71338744E+02 1.579958 1.521647 -0.879768 2.457810 0.999053 3.216480 8.394597 0.557146 1.156740 -0.739169 -0.029220 -0.015316 -0.011745 0.035019 0.009878 -0.002751 0.005159 0.021045 0.006146 -0.017211 0.003760 0.013451 1.589726 1.717611 0.186332 0.252756 1.370606 0.127970 1.680960 -0.000003 17 H 14.718040 -0.467178 14.077065 0.119151 1.080992 0.79563752E+01 0.77484738E+02 1.707891 1.627501 -0.823807 2.495634 0.999499 3.291253 8.979424 0.503787 1.248414 -0.718103 0.035160 0.005647 -0.018401 0.040084 0.006835 -0.001954 0.003686 0.024042 0.006907 -0.015889 0.003120 0.012768 1.726259 1.859429 0.105104 -0.369072 1.437093 -0.026750 1.882254 -0.000005 18 H 14.752440 0.067997 16.299377 0.123703 1.020574 0.75257140E+01 0.72211023E+02 1.636484 1.578021 -0.788488 2.513491 0.999708 3.221406 8.697470 0.514448 1.240821 -0.719867 0.033922 0.010667 0.013542 0.038051 0.008100 -0.002154 0.005207 0.020295 0.019888 -0.017605 0.007884 0.009721 1.646787 1.841996 0.212613 0.283498 1.450656 0.095920 1.647708 -0.000005 19 H 10.841160 -0.990986 12.176380 0.107107 1.071180 0.79865519E+01 0.77259642E+02 1.635204 1.580514 -0.891067 2.446692 0.998867 3.315734 8.793731 0.539814 1.172921 -0.734983 -0.029240 0.012681 0.012993 0.034419 -0.008896 0.001931 0.004938 0.021872 0.006844 -0.016717 0.003757 0.012959 1.637801 1.791514 -0.169065 -0.231123 1.398222 0.123334 1.723669 -0.000004 20 H 10.806760 -1.553150 9.954068 0.108522 0.979573 0.72250570E+01 0.69559060E+02 1.659739 1.595416 -0.982935 2.406276 0.997842 3.573559 10.101694 0.481566 1.321106 -0.699136 -0.029868 0.003963 -0.018398 0.035303 -0.011552 0.003718 0.006401 0.018043 0.027113 -0.020991 0.009865 0.011126 1.682482 1.971268 0.049506 0.360177 1.373072 0.005506 1.703105 -0.000002 21 H 14.669880 -2.549428 10.141229 0.132061 0.974658 0.71121181E+01 0.67605524E+02 1.616960 1.557523 -0.796147 2.519440 0.999692 3.208757 8.757740 0.503757 1.279091 -0.711032 0.035241 -0.012219 -0.015082 0.040233 -0.006912 0.001344 0.006362 0.018514 0.017241 -0.016320 0.007287 0.009032 1.631354 1.808777 -0.209454 -0.289871 1.431191 0.093936 1.654093 -0.000004 22 H 14.714600 -1.961839 12.358090 0.124576 1.046289 0.76418572E+01 0.73694780E+02 1.672324 1.595899 -0.792618 2.511775 0.999700 3.248686 8.827592 0.508189 1.249807 -0.717711 0.035500 -0.005372 0.016334 0.039445 -0.005938 0.001908 0.004073 0.026166 0.005988 -0.016412 0.002949 0.013463 1.689898 1.865218 -0.085047 0.355852 1.402251 -0.001723 1.802226 -0.000005 23 H 11.818120 -2.857377 8.135152 0.111544 0.960006 0.75234060E+01 0.73912754E+02 1.702853 1.676112 -1.244799 2.284632 0.992599 3.867115 11.414221 0.445224 1.400306 -0.682089 -0.031234 -0.004980 -0.003110 0.031781 0.000912 0.001925 -0.002752 0.004523 -0.016068 -0.006841 0.001514 0.005327 1.716581 1.990539 0.274342 0.124159 1.596824 0.065840 1.562378 -0.000001 24 H 13.316240 -3.291803 8.251446 0.111185 1.178034 0.96440970E+01 0.10002757E+03 1.904070 1.860612 -1.254091 2.277977 0.993467 3.876763 11.459647 0.438699 1.346113 -0.694281 0.025538 -0.021899 0.003229 0.033796 -0.007153 0.001913 -0.005544 -0.004777 -0.034474 -0.012949 -0.001559 0.014508 1.930387 1.789135 -0.308952 -0.146189 2.208166 0.136498 1.793859 0.000001 25 H 14.518520 -0.776452 8.518560 0.118125 1.111963 0.89228896E+01 0.91416149E+02 1.871002 1.818904 -1.421398 2.197440 0.992798 4.024259 12.101466 0.429975 1.390418 -0.683787 0.002803 -0.000668 0.023265 0.023443 0.000778 0.001353 0.000602 0.001904 0.007301 -0.002449 -0.000685 0.003134 1.895951 1.537491 0.039220 -0.035985 1.652149 0.118397 2.498212 -0.000000 26 H 14.521960 -0.079443 7.112125 0.130949 0.995298 0.76241358E+01 0.74619026E+02 1.708884 1.660375 -0.998001 2.406797 0.996981 3.600381 10.363141 0.461524 1.355979 -0.692506 0.006054 0.020651 -0.014371 0.025877 0.009364 0.000259 -0.006064 0.008981 -0.002272 -0.012462 0.000877 0.011584 1.728015 1.442587 0.084666 -0.087424 2.152188 -0.366417 1.589270 0.000001 27 H 12.390880 0.385525 6.923147 0.133127 0.921400 0.69732316E+01 0.67500596E+02 1.684749 1.634590 -1.304132 2.264460 0.992651 3.830802 11.377785 0.440370 1.436862 -0.674885 0.009586 0.021878 -0.009789 0.025814 -0.003075 -0.001086 -0.004295 -0.002744 -0.004727 -0.005783 0.000109 0.005674 1.714856 1.479787 0.290677 -0.081563 2.189908 -0.258877 1.474873 0.000003 28 H 11.596240 -0.358525 8.051565 0.120920 0.984700 0.77481617E+01 0.76673133E+02 1.731464 1.700494 -1.249088 2.280975 0.994119 3.866779 11.449701 0.442261 1.399532 -0.682272 -0.010775 -0.002259 0.021421 0.024084 -0.000643 -0.005456 -0.001803 0.004185 0.001605 -0.005374 -0.001358 0.006732 1.746778 1.534819 -0.025167 -0.285868 1.550116 0.041619 2.155399 0.000000 29 H 10.801600 9.642892 2.596634 0.124032 1.144292 0.83253760E+01 0.82729693E+02 1.821011 1.701578 -1.156937 2.342424 0.996370 3.529338 10.011152 0.472626 1.304161 -0.704059 -0.039328 -0.024879 0.002523 0.046605 0.001800 -0.003542 -0.001179 0.012011 -0.054555 -0.018603 0.002843 0.015760 1.856042 2.271473 0.502356 0.067366 1.844920 0.033213 1.451733 -0.000002 30 H 10.982200 12.086070 2.384034 0.130606 1.087773 0.80907659E+01 0.79302502E+02 1.717314 1.645588 -1.017303 2.407397 0.997946 3.378892 9.316515 0.497881 1.255116 -0.715529 -0.039986 0.023364 -0.002670 0.046388 -0.004153 -0.001754 -0.003440 0.013933 -0.085953 -0.029068 0.006620 0.022448 1.723865 1.920788 -0.369306 0.100404 1.789561 -0.032261 1.461247 -0.000004 31 H 14.599360 10.547280 2.563927 0.119495 1.136891 0.83724646E+01 0.82320696E+02 1.745129 1.655788 -0.936103 2.445622 0.999111 3.274760 8.884588 0.507298 1.227969 -0.723368 0.054984 -0.011052 -0.001301 0.056099 0.003075 0.001582 -0.004169 0.015389 -0.065255 -0.022534 0.003357 0.019177 1.752502 2.283466 -0.156112 0.038645 1.560383 -0.016225 1.413657 -0.000001 32 H 14.547760 13.096427 2.429461 0.138573 1.025602 0.78580931E+01 0.76108191E+02 1.647317 1.613337 -0.676080 2.573641 0.999889 3.169374 8.556172 0.509129 1.242122 -0.720730 0.038858 0.003807 -0.000911 0.039055 0.002518 0.001872 -0.001583 0.014019 -0.035705 -0.012325 -0.001172 0.013497 1.657143 2.010264 0.094779 0.085161 1.487206 -0.029396 1.473960 -0.000001 33 H 13.213040 13.722908 2.970957 0.120526 1.001148 0.75110957E+01 0.73718634E+02 1.750665 1.671803 -1.264858 2.280535 0.992526 3.815862 11.235946 0.447233 1.395399 -0.683086 -0.014093 0.024180 0.015930 0.032203 -0.002433 -0.004627 0.003829 -0.005629 -0.012271 -0.007625 -0.000530 0.008155 1.802832 1.418221 -0.093614 -0.199500 1.870147 0.380658 2.120127 0.000001 34 H 11.639240 14.704186 1.406435 0.120852 1.035914 0.76585133E+01 0.73984646E+02 1.665952 1.601933 -0.798041 2.506387 0.999653 3.290734 8.984938 0.504584 1.256537 -0.715885 -0.024888 0.014893 0.026500 0.039287 -0.013839 -0.004982 -0.002352 0.013450 0.026481 -0.020539 0.007247 0.013293 1.678210 1.588708 -0.099286 -0.301306 1.493674 0.133037 1.952248 -0.000003 35 H 11.114640 7.804453 17.455052 0.131597 0.966468 0.69923177E+01 0.65730488E+02 1.566247 1.512033 -0.749942 2.538529 0.999831 3.104252 8.237903 0.531407 1.226120 -0.723560 -0.033128 0.022245 -0.000339 0.039906 -0.014036 -0.000539 -0.001765 0.009843 0.018799 -0.018133 0.006330 0.011803 1.571696 1.757459 -0.304851 0.082899 1.569539 -0.089303 1.388089 -0.000003 36 H 14.272560 5.883358 16.012276 0.121089 1.078421 0.81562787E+01 0.80303368E+02 1.733137 1.671321 -0.845217 2.485463 0.999271 3.385438 9.430997 0.484401 1.284278 -0.709684 0.024671 -0.013460 -0.025368 0.037860 -0.012757 -0.005502 -0.001294 0.011421 0.032191 -0.019895 0.005848 0.014047 1.739131 1.669660 -0.116596 -0.298879 1.529972 0.124912 2.017762 -0.000000 37 H 14.841880 12.819031 -0.016354 0.136683 0.986173 0.71813047E+01 0.69060340E+02 1.682261 1.604606 -0.998596 2.426593 0.998042 3.389894 9.589567 0.473714 1.344512 -0.695797 0.035074 -0.018831 0.001353 0.039832 -0.011295 0.002026 -0.003142 0.007274 0.020561 -0.015377 0.004127 0.011250 1.702028 2.021535 -0.355371 0.078154 1.616633 -0.092698 1.467916 -0.000002 38 H 12.707360 6.767671 14.494998 0.120544 1.007004 0.76256277E+01 0.75040084E+02 1.751660 1.680435 -1.234697 2.295513 0.992895 3.789201 11.130262 0.448218 1.388671 -0.684699 0.016657 -0.025022 -0.014143 0.033220 -0.002776 -0.007544 0.003277 -0.006522 -0.014814 -0.010744 0.001165 0.009579 1.798226 1.417509 -0.088337 -0.162923 1.896231 0.359581 2.080937 0.000003 39 H 11.365760 7.400986 15.011054 0.131837 1.066246 0.82997840E+01 0.81630899E+02 1.700562 1.665489 -0.710384 2.552280 0.999678 3.265112 8.931934 0.496901 1.253280 -0.717902 -0.037194 -0.002055 0.002608 0.037342 0.000973 0.000540 -0.001927 0.014494 -0.035267 -0.012121 -0.001075 0.013196 1.711129 2.062143 0.118969 0.108204 1.538903 -0.037595 1.532340 -0.000001 40 H 14.871120 8.390722 14.642183 0.136154 1.076516 0.78402127E+01 0.75754430E+02 1.670982 1.593991 -0.882034 2.474061 0.999329 3.204975 8.591003 0.521616 1.215276 -0.725991 0.039221 -0.022483 -0.002083 0.045256 -0.002518 -0.007461 -0.003752 0.015930 -0.089813 -0.031401 0.007203 0.024198 1.682150 1.826705 -0.386401 -0.027905 1.787204 0.069432 1.432540 -0.000002 41 H 15.048280 10.817714 14.431399 0.126593 1.094708 0.77843002E+01 0.75482499E+02 1.728267 1.616327 -0.880989 2.476662 0.999203 3.268797 8.932444 0.501891 1.258549 -0.715828 0.042161 0.024119 -0.008648 0.049336 -0.001137 -0.006553 -0.003070 0.020565 -0.064882 -0.023046 0.000946 0.022100 1.759540 2.086327 0.453042 -0.039596 1.736973 -0.025401 1.455320 -0.000004 42 H 11.319320 9.991164 15.100092 0.119890 1.121239 0.82127213E+01 0.80188173E+02 1.710977 1.625886 -0.929796 2.445796 0.999188 3.250469 8.725978 0.519707 1.207047 -0.728058 -0.054789 0.012895 0.009899 0.057150 0.003157 -0.005665 -0.003836 0.016477 -0.059913 -0.021286 0.001479 0.019806 1.715426 2.202144 -0.158455 -0.111604 1.544507 0.008977 1.399628 -0.000003 43 H 10.208200 12.547980 12.552519 0.119450 1.162428 0.86305826E+01 0.86817080E+02 1.858842 1.745237 -1.311183 2.266671 0.995365 3.653151 10.536106 0.460088 1.323427 -0.699227 -0.039478 -0.018431 0.030319 0.053079 0.011731 0.000813 -0.006358 0.009110 0.017250 -0.016916 0.005355 0.011560 1.874330 2.161096 0.285343 -0.305655 1.605398 -0.237121 1.856495 -0.000004 44 H 13.717000 14.110971 11.796606 0.132588 1.028067 0.74114614E+01 0.71675989E+02 1.712987 1.619525 -1.022074 2.414103 0.998105 3.388206 9.541172 0.477237 1.327097 -0.699647 0.046141 0.016886 0.002846 0.049216 0.012865 -0.004553 -0.003687 0.029476 0.017552 -0.022613 0.003611 0.019002 1.730230 2.146683 0.320297 0.194552 1.573781 0.038825 1.470225 -0.000001 45 H 12.468280 14.007829 9.716028 0.126276 0.950387 0.67165019E+01 0.63346871E+02 1.617882 1.534582 -0.827793 2.496367 0.999450 3.355001 9.316120 0.493919 1.314826 -0.701593 0.021537 0.018322 -0.034598 0.044682 0.014831 -0.000932 -0.008626 0.031292 0.028537 -0.027902 0.009049 0.018853 1.644044 1.369736 0.102784 -0.237445 1.527490 -0.296256 2.034906 -0.000000 46 H 9.205440 12.376818 10.248438 0.144201 1.019810 0.77129984E+01 0.75639865E+02 1.735057 1.668804 -1.030382 2.403467 0.997325 3.514964 10.097770 0.461275 1.354001 -0.693381 -0.026419 -0.018390 0.012612 0.034572 0.004726 0.006639 -0.002148 0.001420 0.010872 -0.009527 0.001116 0.008411 1.762757 2.036887 0.350902 -0.182530 1.738842 -0.174816 1.512542 -0.000003 47 H 10.221960 12.526478 9.061872 0.116824 1.056028 0.81094318E+01 0.80176810E+02 1.743444 1.685458 -0.931480 2.434037 0.997466 3.575475 10.166271 0.471597 1.313641 -0.701727 0.006220 -0.010859 -0.025365 0.028284 -0.000225 0.002883 0.005038 0.012382 0.008999 -0.009806 0.002315 0.007491 1.762224 1.627577 -0.236003 -0.208616 1.710037 0.302031 1.949058 -0.000004 48 H 8.851120 -4.340923 11.298721 0.120583 1.050848 0.79216495E+01 0.77540633E+02 1.710148 1.651265 -0.865131 2.475538 0.999011 3.403990 9.500823 0.484779 1.290770 -0.707744 0.000046 -0.007898 0.036537 0.037381 -0.007504 -0.000281 0.001880 -0.016047 0.039327 -0.017546 0.004053 0.013493 1.718061 1.519800 -0.099133 0.123581 1.514231 -0.216098 2.120152 -0.000005 49 H 9.375720 14.000033 7.477362 0.104197 1.028635 0.75051623E+01 0.72064377E+02 1.633203 1.563499 -1.012335 2.384560 0.998290 3.439353 9.331295 0.522251 1.221425 -0.721707 0.005948 -0.020258 -0.026784 0.034105 -0.006063 0.003164 0.002264 -0.020644 0.037480 -0.018646 0.005482 0.013164 1.645755 1.532041 -0.224810 -0.230477 1.643774 0.316823 1.761451 -0.000003 50 H 15.627920 8.091689 4.884362 0.116668 1.215170 0.90976391E+01 0.92055560E+02 1.874983 1.764184 -1.079404 2.374011 0.998071 3.502016 9.891621 0.471840 1.282892 -0.709842 0.040658 0.019126 -0.030955 0.054563 0.012454 -0.000755 -0.006513 0.022582 0.010008 -0.019872 0.003792 0.016080 1.882742 2.063354 0.269229 -0.353468 1.598014 -0.226783 1.986859 -0.000002 51 H 12.156960 6.514781 5.723862 0.125616 1.120757 0.82186460E+01 0.81145047E+02 1.784007 1.683117 -1.016481 2.412393 0.998030 3.389175 9.482665 0.479937 1.292587 -0.707900 -0.044414 -0.016352 -0.003199 0.047437 0.012583 -0.004839 -0.002319 0.032202 0.019838 -0.023754 0.004395 0.019359 1.797803 2.204832 0.377985 0.185519 1.672081 0.048990 1.516496 0.000001 52 H 13.354080 6.782225 7.817159 0.133785 0.920763 0.64819789E+01 0.60615210E+02 1.587683 1.511087 -0.808973 2.511846 0.999610 3.294223 9.118726 0.495826 1.321000 -0.700528 -0.022791 -0.014624 0.035598 0.044727 0.015747 -0.003443 -0.006829 0.028930 0.029236 -0.026916 0.006856 0.020060 1.610515 1.360311 0.072513 -0.244204 1.443495 -0.219388 2.027738 0.000000 53 H 15.516120 8.574645 8.267800 0.118447 1.033029 0.79367325E+01 0.78425294E+02 1.745468 1.687235 -1.022625 2.388793 0.996548 3.684793 10.640366 0.460841 1.345056 -0.694239 -0.006241 0.016665 0.021781 0.028126 0.001970 0.002899 0.008163 0.008298 0.004783 -0.010470 0.001256 0.009214 1.770819 1.716059 -0.346778 -0.182150 1.822106 0.315680 1.774291 -0.000002 54 H 16.594560 8.457732 7.137564 0.142113 1.004078 0.76083791E+01 0.74737122E+02 1.743783 1.676509 -1.115748 2.357060 0.996303 3.663592 10.709141 0.450102 1.385322 -0.685945 0.026276 0.015395 -0.012132 0.032781 0.000376 0.002830 0.002706 0.004009 0.017315 -0.005559 -0.001835 0.007395 1.770611 2.085929 0.329047 -0.193543 1.629720 -0.203849 1.596184 -0.000004 55 H 16.137040 5.346913 7.108491 0.109561 1.147320 0.86448008E+01 0.86238836E+02 1.783117 1.698611 -1.098518 2.347841 0.997291 3.562287 9.943372 0.490562 1.251595 -0.715275 -0.013537 -0.010514 -0.030600 0.035074 -0.002754 0.008366 0.005066 -0.015679 0.022848 -0.015758 0.003192 0.012566 1.818417 1.786845 0.058575 0.502647 1.572076 0.114139 2.096328 -0.000003 56 H 0.018920 7.974898 9.883201 0.117146 1.002404 0.73252688E+01 0.69879606E+02 1.617525 1.556602 -0.743146 2.527935 0.999863 3.260256 8.803356 0.517626 1.240404 -0.719261 0.003154 0.034732 0.012333 0.036991 -0.003980 0.008433 0.004070 -0.024759 0.011054 -0.018506 0.006075 0.012432 1.627098 1.485526 0.036775 0.084370 1.944373 0.226268 1.451394 -0.000005 57 H 6.123200 9.565009 9.250850 0.123584 1.096102 0.88342971E+01 0.90140739E+02 1.844810 1.804414 -1.326780 2.246175 0.993442 3.934253 11.746080 0.434336 1.382074 -0.685898 0.003118 0.000074 0.025016 0.025210 0.001953 0.001082 -0.000446 0.000805 0.006588 -0.003288 0.000719 0.002569 1.858097 1.546567 0.051166 0.000115 1.620586 0.123272 2.407138 -0.000002 58 H 6.069880 10.273221 7.849867 0.137484 0.976523 0.75102546E+01 0.73264305E+02 1.690612 1.651189 -1.018395 2.401555 0.996877 3.570133 10.275711 0.461209 1.361352 -0.691483 0.005216 0.021498 -0.012592 0.025454 0.009649 -0.000621 -0.005225 0.009199 -0.003777 -0.011731 -0.000453 0.012184 1.702505 1.443004 0.066449 -0.060410 2.118495 -0.342608 1.546016 0.000000 59 H 3.993840 10.718283 7.602742 0.137538 0.922025 0.69681902E+01 0.67505050E+02 1.692319 1.639295 -1.343244 2.249309 0.992388 3.833043 11.425077 0.437184 1.446191 -0.673140 0.008875 0.021263 -0.010052 0.025138 -0.003889 -0.000946 -0.003826 -0.001695 -0.004205 -0.005820 0.000179 0.005640 1.724540 1.495219 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0.80907490E+01 0.79302291E+02 1.717311 1.645585 -1.017301 2.407398 0.997946 3.378889 9.316502 0.497881 1.255115 -0.715530 0.039986 -0.023364 0.002670 0.046388 -0.004153 -0.001754 -0.003440 0.013933 -0.085953 -0.029068 0.006620 0.022448 1.723863 1.920785 -0.369305 0.100404 1.789558 -0.032261 1.461245 -0.000004 127 H 2.600640 1.095325 15.607062 0.119493 1.136895 0.83724967E+01 0.82321097E+02 1.745133 1.655792 -0.936106 2.445621 0.999111 3.274766 8.884611 0.507297 1.227970 -0.723367 -0.054984 0.011052 0.001301 0.056099 0.003075 0.001582 -0.004169 0.015389 -0.065255 -0.022534 0.003357 0.019177 1.752507 2.283473 -0.156112 0.038645 1.560387 -0.016225 1.413660 -0.000001 128 H 2.652240 -1.453822 15.741528 0.138573 1.025602 0.78580892E+01 0.76108148E+02 1.647317 1.613337 -0.676080 2.573642 0.999889 3.169373 8.556170 0.509129 1.242122 -0.720729 -0.038858 -0.003807 0.000911 0.039055 0.002518 0.001872 -0.001583 0.014019 -0.035705 -0.012325 -0.001173 0.013497 1.657143 2.010263 0.094779 0.085161 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0.25603389E+03 0.53501617E+04 7.072245 5.759971 -0.101536 2.021339 0.999611 22.493287 63.924172 0.603201 0.485931 -1.009159 -0.015685 0.011855 0.036685 0.041622 -0.043798 0.017766 -0.064667 -0.072214 0.067324 -0.070386 -0.031000 0.101386 7.625409 9.393084 1.365605 -0.959513 6.687240 2.081392 6.795904 0.000005 204 C 12.196864 5.562148 1.150950 -0.288568 27.246127 0.45802924E+03 0.10987175E+05 7.931212 7.121915 -0.299599 1.889991 0.996601 30.845868 91.671573 0.614868 0.415271 -1.057416 0.057893 0.047037 -0.010382 0.075312 0.041659 0.005124 -0.028213 -0.000011 -0.066908 -0.051424 -0.005068 0.056493 8.342941 8.255067 0.275828 -1.497807 8.551140 0.042974 8.222615 0.000001 205 C 12.855452 7.630519 -0.005270 -0.193165 28.872502 0.43911642E+03 0.10466114E+05 8.423282 7.072843 -0.440183 1.845279 0.996864 30.664712 92.073449 0.601535 0.427208 -1.045629 0.027404 -0.086682 0.006499 0.091143 0.006526 -0.006693 -0.034776 0.028371 -0.126310 -0.060240 0.019833 0.040407 9.651719 6.498329 -0.801342 1.252545 8.400829 -0.236397 14.056000 0.000008 206 C 12.843068 -0.427955 16.723125 0.102037 31.194093 0.42772117E+03 0.99910814E+04 8.793196 7.007210 -0.066547 1.994607 0.999466 26.467088 75.258357 0.609107 0.430488 -1.057905 0.007338 -0.005172 0.033579 0.034759 0.006439 0.003939 0.015439 0.004378 0.140976 -0.031822 -0.018684 0.050506 10.228337 7.724896 0.849047 0.342420 5.798618 2.158004 17.161498 0.000009 207 C 11.688776 -0.932468 16.111126 -0.164499 32.859619 0.46542444E+03 0.11147545E+05 8.943195 7.219555 0.158012 2.016207 0.999436 30.177870 88.013554 0.608938 0.419955 -1.060302 0.000366 -0.014731 -0.034703 0.037703 0.007171 -0.024260 -0.002816 0.047274 0.005039 -0.025580 -0.014005 0.039585 10.146866 8.370811 0.662937 0.227641 6.226321 2.572074 15.843466 0.000004 208 C 11.677768 -1.252578 14.766654 -0.159002 32.930456 0.43957318E+03 0.10368493E+05 8.945225 6.997529 0.126241 2.002536 0.999768 29.852949 86.116140 0.621630 0.417724 -1.062794 0.008316 0.002241 0.030929 0.032106 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0.085262 27.757572 0.32933086E+03 0.70712980E+04 7.635251 5.771976 0.212498 2.162417 0.998885 22.506486 57.685811 0.751954 0.379357 -1.112699 -0.011346 -0.002433 0.036144 0.037961 -0.055448 -0.034838 -0.000546 0.116286 0.122425 -0.102074 0.017815 0.084259 9.090714 10.524860 -1.125055 -4.731783 4.754316 -0.140534 11.992968 0.000003 441 O 15.316084 7.793850 2.214680 -0.600013 36.082779 0.57154567E+03 0.13993482E+05 8.659525 7.437530 0.221865 2.105673 0.996160 28.717097 76.932177 0.689276 0.362942 -1.132470 -0.000204 -0.029519 -0.020998 0.036226 -0.064286 -0.053958 0.005245 -0.031083 0.132092 -0.099607 0.013390 0.086218 9.293504 8.400500 -1.886956 -2.141992 8.666547 3.960941 10.813464 -0.000001 442 O 16.803884 6.864332 0.844588 -0.626439 36.462892 0.51369999E+03 0.12174850E+05 8.536742 6.845929 0.618614 2.198310 0.999535 28.977466 74.935136 0.755380 0.342126 -1.156046 -0.022393 0.018363 0.021996 0.036366 -0.057532 -0.052057 -0.083390 0.095961 -0.054995 -0.142708 0.055424 0.087284 9.624696 16.832698 -1.235441 -2.864349 5.786490 0.637610 6.254899 -0.000014 443 O 11.393624 6.900131 2.937704 -0.593762 33.556587 0.55535320E+03 0.13477599E+05 8.190620 7.296288 0.361644 2.155312 0.996647 28.298587 75.074655 0.702097 0.359473 -1.137053 0.013831 -0.024118 -0.015751 0.031954 0.042933 0.078457 0.012376 -0.090937 -0.022269 -0.109291 0.018558 0.090732 8.627624 7.445850 1.953914 1.528290 9.411488 3.251354 9.025534 0.000004 444 O 10.011948 5.423757 2.016616 -0.613985 31.904236 0.49009741E+03 0.11483041E+05 7.762917 6.695428 0.811275 2.271936 0.999647 28.478312 73.293454 0.762125 0.343009 -1.154963 0.028343 0.010316 0.017609 0.034926 0.019236 0.064833 -0.074909 0.030616 -0.230291 -0.139662 0.055360 0.084302 8.280570 12.859885 2.200587 0.092320 6.877333 -0.005507 5.104492 -0.000008 445 O 16.639452 -1.740085 7.556769 -0.601678 33.432967 0.48260366E+03 0.11275860E+05 8.034239 6.640783 0.467502 2.153172 0.999402 28.648946 73.883295 0.765011 0.342673 -1.154030 -0.021965 -0.033832 -0.029049 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2.163399 0.996030 28.047479 74.277728 0.701679 0.360411 -1.136575 0.008235 0.030154 0.007738 0.032202 -0.046696 -0.074382 0.009735 -0.072754 -0.042425 -0.102300 0.013306 0.088994 8.718089 7.723052 -2.243944 -1.696682 9.537884 3.183820 8.893332 0.000000 449 O 6.716084 7.666453 6.870814 -0.600013 36.082802 0.57154612E+03 0.13993496E+05 8.659529 7.437534 0.221864 2.105673 0.996160 28.717105 76.932211 0.689276 0.362943 -1.132470 -0.000204 0.029519 0.020998 0.036226 0.064286 0.053958 0.005245 -0.031083 0.132093 -0.099608 0.013390 0.086218 9.293508 8.400504 1.886956 2.141994 8.666549 3.960943 10.813472 -0.000002 450 O 8.203884 8.595970 8.240907 -0.626439 36.462894 0.51370013E+03 0.12174854E+05 8.536743 6.845930 0.618615 2.198310 0.999535 28.977465 74.935134 0.755380 0.342126 -1.156046 -0.022393 -0.018363 -0.021996 0.036366 0.057533 0.052057 -0.083390 0.095961 -0.054993 -0.142708 0.055424 0.087284 9.624695 16.832695 1.235436 2.864353 5.786489 0.637609 6.254902 -0.000014 451 O 2.793624 8.560172 6.147791 -0.593763 33.556584 0.55535293E+03 0.13477591E+05 8.190619 7.296286 0.361644 2.155312 0.996647 28.298589 75.074659 0.702097 0.359473 -1.137053 0.013831 0.024118 0.015751 0.031954 -0.042934 -0.078457 0.012376 -0.090937 -0.022269 -0.109291 0.018558 0.090732 8.627623 7.445851 -1.953916 -1.528291 9.411490 3.251355 9.025530 0.000004 452 O 1.411948 10.036545 7.068878 -0.613985 31.904228 0.49009710E+03 0.11483032E+05 7.762916 6.695426 0.811276 2.271936 0.999647 28.478311 73.293446 0.762125 0.343009 -1.154963 0.028343 -0.010316 -0.017609 0.034926 -0.019236 -0.064833 -0.074909 0.030616 -0.230290 -0.139662 0.055360 0.084302 8.280569 12.859887 -2.200585 -0.092322 6.877329 -0.005507 5.104491 -0.000008 453 O 8.039452 17.200387 1.528725 -0.601677 33.432956 0.48260354E+03 0.11275856E+05 8.034237 6.640782 0.467502 2.153172 0.999402 28.648940 73.883273 0.765011 0.342673 -1.154030 -0.021965 0.033832 0.029049 0.049709 -0.044216 -0.042908 -0.086193 0.087733 0.015272 -0.132170 0.057874 0.074296 8.825339 14.892183 -0.697877 -2.239878 5.484406 0.471074 6.099428 -0.000019 454 O 6.586052 -1.073636 2.873015 -0.605305 35.523466 0.57776617E+03 0.14167573E+05 8.535382 7.459570 0.300119 2.130535 0.996197 28.707951 76.674060 0.691602 0.361166 -1.135184 0.013500 -0.032426 -0.015151 0.038252 -0.062116 -0.050788 0.013458 -0.022622 0.128651 -0.092183 0.004225 0.087958 9.020333 8.077751 -1.496626 -1.504503 8.687585 3.641869 10.295663 -0.000002 455 O 1.309608 15.722091 2.928618 -0.613550 32.396453 0.49098279E+03 0.11510255E+05 7.862941 6.717759 0.900731 2.305488 0.999576 28.330414 72.959763 0.758008 0.344678 -1.153434 0.025594 0.023455 0.033198 0.048034 0.021529 0.051995 -0.078359 0.055437 -0.163662 -0.127000 0.048978 0.078022 8.454516 13.100836 2.639562 -0.068501 6.907536 -0.261126 5.355176 -0.000007 456 O 2.673052 17.281940 3.711606 -0.584799 33.793814 0.55141106E+03 0.13355039E+05 8.237540 7.279827 0.365608 2.163399 0.996030 28.047480 74.277732 0.701679 0.360411 -1.136575 0.008235 -0.030155 -0.007739 0.032202 0.046696 0.074382 0.009735 -0.072754 -0.042426 -0.102300 0.013306 0.088994 8.718088 7.723050 2.243945 1.696683 9.537884 3.183822 8.893329 0.000000 457 O 1.883916 3.848755 15.956309 -0.600013 36.082812 0.57154629E+03 0.13993502E+05 8.659532 7.437535 0.221863 2.105673 0.996160 28.717105 76.932219 0.689276 0.362943 -1.132470 0.000204 0.029519 0.020998 0.036226 -0.064286 -0.053958 0.005245 -0.031084 0.132093 -0.099608 0.013390 0.086218 9.293511 8.400507 -1.886958 -2.141995 8.666553 3.960944 10.813472 -0.000002 458 O 0.396116 4.778273 17.326401 -0.626439 36.462913 0.51370031E+03 0.12174860E+05 8.536746 6.845931 0.618613 2.198310 0.999535 28.977470 74.935155 0.755380 0.342126 -1.156046 0.022393 -0.018363 -0.021996 0.036366 -0.057532 -0.052057 -0.083390 0.095961 -0.054995 -0.142708 0.055424 0.087285 9.624700 16.832707 -1.235443 -2.864351 5.786492 0.637611 6.254901 -0.000013 459 O 5.806376 4.742474 15.233285 -0.593762 33.556603 0.55535354E+03 0.13477610E+05 8.190623 7.296290 0.361644 2.155311 0.996647 28.298594 75.074682 0.702097 0.359473 -1.137053 -0.013831 0.024118 0.015751 0.031954 0.042933 0.078457 0.012376 -0.090937 -0.022269 -0.109291 0.018558 0.090732 8.627627 7.445853 1.953915 1.528291 9.411491 3.251355 9.025537 0.000004 460 O 7.188052 6.218848 16.154373 -0.613985 31.904255 0.49009777E+03 0.11483052E+05 7.762921 6.695431 0.811275 2.271936 0.999647 28.478318 73.293481 0.762124 0.343009 -1.154963 -0.028344 -0.010316 -0.017609 0.034926 0.019236 0.064833 -0.074909 0.030616 -0.230291 -0.139662 0.055360 0.084302 8.280574 12.859892 2.200588 0.092320 6.877336 -0.005507 5.104495 -0.000009 461 O 0.560548 13.382690 10.614220 -0.601677 33.432967 0.48260366E+03 0.11275860E+05 8.034239 6.640783 0.467503 2.153172 0.999402 28.648946 73.883296 0.765011 0.342673 -1.154030 0.021965 0.033832 0.029049 0.049709 0.044216 0.042908 -0.086193 0.087733 0.015271 -0.132170 0.057874 0.074296 8.825341 14.892190 0.697876 2.239876 5.484407 0.471074 6.099427 -0.000019 462 O 2.013948 -4.891333 11.958510 -0.605306 35.523493 0.57776686E+03 0.14167594E+05 8.535386 7.459575 0.300119 2.130535 0.996197 28.707960 76.674092 0.691601 0.361166 -1.135184 -0.013500 -0.032426 -0.015151 0.038252 0.062116 0.050788 0.013458 -0.022622 0.128651 -0.092183 0.004225 0.087958 9.020338 8.077756 1.496628 1.504504 8.687587 3.641870 10.295670 -0.000002 463 O 7.290392 11.904394 12.014113 -0.613550 32.396417 0.49098205E+03 0.11510234E+05 7.862935 6.717754 0.900731 2.305488 0.999576 28.330402 72.959719 0.758008 0.344678 -1.153434 -0.025594 0.023455 0.033198 0.048034 -0.021529 -0.051995 -0.078359 0.055437 -0.163662 -0.126999 0.048978 0.078022 8.454509 13.100828 -2.639557 0.068505 6.907527 -0.261128 5.355172 -0.000007 464 O 5.926948 13.464243 12.797101 -0.584799 33.793812 0.55141138E+03 0.13355048E+05 8.237540 7.279829 0.365608 2.163399 0.996030 28.047474 74.277709 0.701679 0.360411 -1.136575 -0.008235 -0.030155 -0.007738 0.032202 -0.046696 -0.074382 0.009735 -0.072754 -0.042426 -0.102300 0.013306 0.088994 8.718087 7.723050 -2.243943 -1.696682 9.537882 3.183819 8.893329 0.000000 465 O 10.483916 3.976152 11.300175 -0.600013 36.082816 0.57154637E+03 0.13993504E+05 8.659532 7.437536 0.221864 2.105673 0.996160 28.717108 76.932228 0.689276 0.362943 -1.132470 0.000204 -0.029519 -0.020998 0.036226 0.064286 0.053958 0.005245 -0.031083 0.132093 -0.099608 0.013390 0.086218 9.293512 8.400507 1.886957 2.141995 8.666552 3.960945 10.813476 -0.000001 466 O 8.996116 3.046635 9.930082 -0.626439 36.462924 0.51370062E+03 0.12174869E+05 8.536748 6.845933 0.618613 2.198310 0.999535 28.977474 74.935171 0.755380 0.342126 -1.156046 0.022393 0.018363 0.021996 0.036366 0.057533 0.052057 -0.083390 0.095961 -0.054995 -0.142709 0.055424 0.087285 9.624702 16.832707 1.235437 2.864355 5.786493 0.637610 6.254905 -0.000014 467 O 14.406376 3.082433 12.023198 -0.593762 33.556600 0.55535324E+03 0.13477601E+05 8.190621 7.296287 0.361645 2.155312 0.996647 28.298596 75.074684 0.702097 0.359473 -1.137053 -0.013831 -0.024118 -0.015751 0.031954 -0.042934 -0.078457 0.012376 -0.090937 -0.022269 -0.109291 0.018558 0.090733 8.627626 7.445853 -1.953917 -1.528292 9.411492 3.251356 9.025532 0.000004 468 O 15.788052 1.606060 11.102111 -0.613985 31.904248 0.49009746E+03 0.11483043E+05 7.762919 6.695429 0.811275 2.271936 0.999647 28.478316 73.293471 0.762125 0.343009 -1.154963 -0.028343 0.010316 0.017609 0.034926 -0.019236 -0.064833 -0.074909 0.030616 -0.230290 -0.139662 0.055360 0.084302 8.280573 12.859895 -2.200587 -0.092322 6.877332 -0.005507 5.104493 -0.000008 469 O 9.160548 -5.557782 16.642264 -0.601677 33.432936 0.48260321E+03 0.11275846E+05 8.034234 6.640780 0.467504 2.153173 0.999402 28.648934 73.883248 0.765011 0.342672 -1.154030 0.021965 -0.033832 -0.029049 0.049709 -0.044216 -0.042908 -0.086193 0.087733 0.015271 -0.132170 0.057874 0.074296 8.825335 14.892176 -0.697876 -2.239877 5.484404 0.471074 6.099425 -0.000019 470 O 10.613948 12.716241 15.297974 -0.605305 35.523457 0.57776600E+03 0.14167568E+05 8.535380 7.459569 0.300120 2.130535 0.996197 28.707949 76.674050 0.691602 0.361166 -1.135184 -0.013500 0.032426 0.015151 0.038252 -0.062116 -0.050788 0.013459 -0.022622 0.128651 -0.092183 0.004224 0.087958 9.020331 8.077749 -1.496626 -1.504502 8.687584 3.641869 10.295661 -0.000002 471 O 15.890392 -4.079486 15.242371 -0.613550 32.396430 0.49098235E+03 0.11510242E+05 7.862937 6.717756 0.900732 2.305489 0.999576 28.330404 72.959726 0.758008 0.344678 -1.153434 -0.025594 -0.023455 -0.033197 0.048034 0.021529 0.051995 -0.078359 0.055437 -0.163662 -0.126999 0.048978 0.078022 8.454511 13.100828 2.639561 -0.068501 6.907532 -0.261126 5.355173 -0.000007 472 O 14.526948 -5.639335 14.459383 -0.584799 33.793808 0.55141093E+03 0.13355035E+05 8.237539 7.279826 0.365608 2.163399 0.996030 28.047478 74.277722 0.701679 0.360411 -1.136575 -0.008235 0.030155 0.007739 0.032202 0.046696 0.074382 0.009735 -0.072753 -0.042426 -0.102300 0.013306 0.088994 8.718086 7.723048 2.243944 1.696682 9.537882 3.183821 8.893327 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000549 The total net atomic charge of the unit cell is -0.000005 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= 31554 The rms potential error without charges in kcal/mol is= 12.50053 The rms potential error with partial charges in kcal/mol is= 1.37150 The RRMSE value at monopole order= 0.10972 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.36194 The RRMSE value at monopole order with cloud penetration is= 0.10895 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.71748 The RRMSE value at dipole order= 0.05740 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.71081 The RRMSE value at dipole order with cloud penetration= 0.05686 ****************************************************** 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.