138 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.873100 0.000000 0.000000 }, { -4.419795 12.473504 0.000000 }, { 0.000000 0.000000 18.474300 }] Mn -1.679768 9.822136 18.098902 1.041284 Mn 0.986625 8.888120 8.861752 1.033339 Mn 9.133073 2.651368 0.375398 0.847347 Mn 6.466680 3.585384 9.612548 1.040280 Mn -2.209897 6.236752 0.000000 1.106999 Mn 5.936550 0.000000 9.237150 1.099301 H 0.237348 1.658976 15.812153 0.119129 H 0.957337 5.588130 15.856492 0.109133 H 2.622922 5.337412 14.315735 0.113336 H 3.919052 3.874270 12.780521 0.118993 H -1.109454 12.406147 12.830401 0.121473 H 1.683442 0.164650 14.402564 0.115100 H 4.465551 7.294505 16.174250 0.108081 H 2.411132 8.287396 16.072641 0.120595 H 1.313305 6.523643 1.025324 0.127467 H 3.489305 4.577776 6.575003 0.118331 H 2.769316 0.648622 6.619342 0.109074 H 1.103730 0.899340 5.078585 0.113780 H -0.192400 2.362482 3.543371 0.120679 H 0.416312 6.304109 3.593251 0.121856 H 2.043210 6.072102 5.165414 0.115012 H 6.714407 11.415751 6.937100 0.108384 H -3.104275 10.422860 6.835491 0.121055 H -2.006447 12.186613 10.262474 0.127582 H 7.215957 10.814528 2.662147 0.119269 H 6.495968 6.885374 2.617808 0.109589 H 4.830383 7.136092 4.158565 0.113513 H 3.534253 8.599234 5.693779 0.119075 H 8.562759 0.067357 5.643899 0.121764 H 5.769863 12.308854 4.071736 0.116112 H 2.987754 5.178999 2.300050 0.108142 H 5.042173 4.186108 2.401659 0.120684 H 6.140000 5.949861 17.448976 0.126902 H 3.964000 7.895728 11.899297 0.118576 H 4.683989 11.824882 11.854958 0.109236 H 6.349575 11.574164 13.395715 0.113971 H 7.645705 10.111022 14.930929 0.119764 H 7.036993 6.169395 14.881049 0.122149 H 5.410095 6.401402 13.308886 0.115067 H 0.738898 1.057753 11.537200 0.108467 H 10.557580 2.050644 11.638809 0.121047 H 9.459752 0.286891 8.211826 0.127660 C 0.721162 2.391171 15.504926 -0.173297 C 0.423289 3.637274 15.968815 -0.022899 C 1.152516 4.742426 15.523031 -0.104538 C 2.145903 4.592744 14.605043 -0.146847 C 3.455258 3.135839 13.104375 -0.167148 C 3.751389 1.904704 12.620349 -0.032875 C 3.085783 0.780841 13.135966 -0.112148 C 2.116558 0.919297 14.075384 -0.154283 C 1.757023 2.195337 14.561628 0.083807 C 2.458110 3.322941 14.089240 0.087512 C -0.684807 3.849323 16.967536 0.634309 C 4.769320 1.776227 11.510967 0.634205 C 3.853582 7.158544 16.861124 -0.135881 C 2.622364 7.734820 16.791291 -0.112843 C 1.658856 7.505307 17.797402 -0.015388 C 1.959506 6.697024 0.379277 -0.155825 C 3.245037 6.118254 0.504718 0.085917 C 0.358776 8.252470 17.757128 0.597690 C 3.005491 3.845581 6.267776 -0.171835 C 3.303364 2.599478 6.731665 -0.026091 C 2.574137 1.494326 6.285881 -0.104875 C 1.580750 1.644008 5.367893 -0.146019 C 0.271395 3.100913 3.867225 -0.168810 C -0.024736 4.332048 3.383199 -0.027503 C 0.640870 5.455911 3.898816 -0.111975 C 1.610095 5.317455 4.838234 -0.154881 C 1.969630 4.041415 5.324478 0.082845 C 1.268543 2.913811 4.852090 0.088376 C 4.411460 2.387429 7.730386 0.642880 C -1.042667 4.460525 2.273817 0.623731 C 7.326375 11.551712 7.623974 -0.135103 C -3.315507 10.975436 7.554141 -0.112749 C -2.351998 11.204949 8.560252 -0.014796 C -2.652649 12.013232 9.616427 -0.156407 C 0.481616 0.118498 9.741868 0.086194 C -1.051918 10.457786 8.519978 0.597211 C 6.732143 10.082333 2.969374 -0.170233 C 7.030016 8.836230 2.505485 -0.025294 C 6.300789 7.731078 2.951269 -0.104124 C 5.307402 7.880760 3.869257 -0.146649 C 3.998047 9.337665 5.369925 -0.167864 C 3.701916 10.568800 5.853951 -0.032255 C 4.367522 11.692663 5.338334 -0.111428 C 5.336747 11.554207 4.398916 -0.151823 C 5.696282 10.278167 3.912672 0.083652 C 4.995195 9.150563 4.385060 0.087839 C 8.138112 8.624181 1.506764 0.643093 C 2.683985 10.697277 6.963333 0.633898 C 3.599723 5.314960 1.613176 -0.135858 C 4.830941 4.738684 1.683009 -0.112266 C 5.794449 4.968197 0.676898 -0.014712 C 5.493799 5.776480 18.095023 -0.158804 C 4.208268 6.355250 17.969582 0.086831 C 7.094529 4.221034 0.717172 0.588969 C 4.447814 8.627923 12.206524 -0.172127 C 4.149941 9.874026 11.742635 -0.025205 C 4.879168 10.979178 12.188419 -0.104412 C 5.872555 10.829496 13.106407 -0.145300 C 7.181910 9.372591 14.607075 -0.166425 C 7.478041 8.141456 15.091101 -0.031544 C 6.812435 7.017593 14.575484 -0.111081 C 5.843210 7.156049 13.636066 -0.154699 C 5.483675 8.432089 13.149822 0.083341 C 6.184762 9.559693 13.622210 0.088050 C 3.041845 10.086075 10.743914 0.642539 C 8.495972 8.012979 16.200483 0.634121 C 0.126930 0.921792 10.850326 -0.135315 C 10.768812 1.498068 10.920159 -0.112649 C 9.805303 1.268555 9.914048 -0.015090 C 10.105954 0.460272 8.857873 -0.155939 C 6.971689 12.355006 8.732432 0.086115 C 8.505223 2.015718 9.954322 0.597494 O -0.943755 5.014723 17.283077 -0.556639 O 10.608574 2.827868 17.388381 -0.555733 O 4.964931 0.647500 11.042459 -0.553655 O 5.322018 2.828367 11.168638 -0.589675 O -0.614212 7.842965 -0.017920 -0.590501 O 0.296403 9.310099 17.107571 -0.540663 O 4.670407 1.222029 8.045927 -0.556282 O 4.991178 3.408884 8.151231 -0.596873 O -1.238278 5.589252 1.805309 -0.554865 O 10.277734 3.408385 1.931488 -0.544069 O -0.078930 10.867291 9.219230 -0.589105 O -0.989545 9.400157 7.870421 -0.540864 O 8.397060 7.458781 1.191223 -0.556581 O -3.155269 9.645636 1.085919 -0.595687 O 2.488374 11.826004 7.431841 -0.553946 O 2.131287 9.645137 7.305662 -0.589309 O 8.067517 4.630539 0.017920 -0.556110 O 7.156902 3.163405 1.366729 -0.517450 O 2.782898 11.251475 10.428373 -0.556381 O 2.462127 9.064620 10.323069 -0.596361 O 8.691583 6.884252 16.668991 -0.553266 O -2.824429 9.065119 16.542812 -0.589219 O 7.532235 1.606213 9.255070 -0.588936 O 8.442850 3.073347 10.603879 -0.540935 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 Mn -1.679768 9.822136 18.098902 1.041284 139.369566 0.35700797E+04 0.13280739E+06 21.241320 19.027986 0.067547 1.828813 0.999800 52.614566 152.617087 0.432935 0.380311 -1.164632 -0.017133 0.083372 -0.027779 0.089533 -0.027231 0.017658 -0.046444 -0.114817 -0.000135 -0.064598 -0.025809 0.090406 23.290896 29.005953 -2.452419 -2.368692 20.522829 1.775270 20.343906 4.829639 2 Mn 0.986625 8.888120 8.861752 1.033339 140.671648 0.36140377E+04 0.13488082E+06 21.387089 19.159638 0.057313 1.824340 0.999802 52.822836 153.568253 0.430859 0.380902 -1.163954 0.017696 -0.080334 -0.028931 0.087199 -0.028346 -0.014968 0.048585 -0.111758 0.005416 -0.063796 -0.026929 0.090724 23.444207 29.183998 -2.459396 2.379336 20.652119 -1.784569 20.496503 4.823475 3 Mn 9.133073 2.651368 0.375398 0.847347 170.097583 0.46312684E+04 0.18427762E+06 24.279646 21.736039 -0.072991 1.753440 0.999729 58.356140 176.350039 0.402385 0.382553 -1.160319 0.008870 -0.043038 -0.009851 0.045033 -0.105311 0.066010 -0.054684 0.141451 0.521888 -0.214658 -0.000276 0.214934 26.606677 33.142254 -2.793113 -2.751559 23.619652 1.963507 23.058126 -1.183978 4 Mn 6.466680 3.585384 9.612548 1.040280 139.655058 0.35806216E+04 0.13330119E+06 21.270222 19.057889 0.065714 1.827990 0.999797 52.670100 152.849238 0.432522 0.380384 -1.164546 -0.017009 0.083302 0.027792 0.089448 -0.027565 -0.017443 0.047697 -0.116417 0.003061 -0.065825 -0.026066 0.091890 23.313350 29.015488 -2.439121 2.362089 20.530425 -1.775902 20.394138 4.840659 5 Mn -2.209897 6.236752 0.000000 1.106999 144.312364 0.28068438E+04 0.99167191E+05 23.074750 18.029850 0.083702 1.833643 0.999937 52.112446 151.493426 0.399171 0.434307 -1.117001 0.002160 -0.002487 0.000519 0.003335 0.056034 -0.002802 0.051641 0.104205 0.092332 -0.108946 0.036098 0.072848 29.499404 34.432241 -8.905599 -0.880874 28.894399 -0.887378 25.171573 -4.669242 6 Mn 5.936550 0.000000 9.237150 1.099301 144.718347 0.28157997E+04 0.99588229E+05 23.135453 18.073721 0.079664 1.831057 0.999950 52.292481 152.223287 0.398084 0.435035 -1.116250 0.000044 -0.000264 -0.000091 0.000283 0.059355 0.003445 -0.052986 0.113175 0.090200 -0.114577 0.037883 0.076695 29.580032 34.624008 -8.926544 0.896996 28.843269 0.873805 25.272820 -4.680456 7 H 0.237348 1.658976 15.812153 0.119129 1.179871 0.88319869E+01 0.88215702E+02 1.793599 1.699286 -1.113684 2.351789 0.996976 3.470742 9.564496 0.500164 1.226044 -0.721936 -0.019726 -0.028432 0.010690 0.036218 0.005222 -0.004283 -0.000750 -0.017451 -0.025664 -0.011461 -0.003141 0.014602 1.824470 1.730310 0.300771 -0.276029 2.085632 -0.087831 1.657467 -0.000105 8 H 0.957337 5.588130 15.856492 0.109133 1.174962 0.85697737E+01 0.85599017E+02 1.827947 1.700913 -1.262075 2.271674 0.995666 3.678761 10.391424 0.484374 1.265978 -0.710779 -0.009285 0.034380 0.008568 0.036628 -0.004083 -0.005047 -0.002758 -0.020732 -0.026019 -0.013355 -0.002259 0.015614 1.903048 1.616622 -0.148044 -0.181210 2.343134 0.518627 1.749387 0.000108 9 H 2.622922 5.337412 14.315735 0.113336 1.080756 0.77994963E+01 0.75669209E+02 1.703667 1.605421 -0.926461 2.438834 0.998466 3.395625 9.282425 0.509461 1.239203 -0.718583 0.016978 0.028945 -0.009217 0.034800 0.001558 -0.013282 -0.000317 -0.014312 -0.020783 -0.018712 0.007473 0.011239 1.742555 1.655548 0.417270 -0.197660 2.061267 -0.098194 1.510849 0.000079 10 H 3.919052 3.874270 12.780521 0.118993 1.109387 0.81511935E+01 0.79951621E+02 1.725676 1.633834 -1.154739 2.330973 0.996655 3.486120 9.579563 0.508480 1.228077 -0.720263 0.016497 0.026330 -0.010780 0.032888 0.003486 -0.001888 -0.000460 -0.015481 -0.019520 -0.007757 -0.004025 0.011782 1.762561 1.683794 0.317916 -0.282413 2.005210 -0.067359 1.598679 -0.000033 11 H -1.109454 12.406147 12.830401 0.121473 1.108931 0.79626568E+01 0.77013057E+02 1.687899 1.588947 -0.877225 2.466781 0.999149 3.226520 8.571618 0.532608 1.189028 -0.732080 0.009303 -0.037082 -0.010396 0.039620 0.001083 -0.006141 0.001842 -0.025987 -0.032093 -0.015631 -0.002847 0.018478 1.733578 1.520815 -0.201257 -0.153784 2.071889 0.280586 1.608029 0.000135 12 H 1.683442 0.164650 14.402564 0.115100 0.995174 0.68664664E+01 0.64540866E+02 1.613961 1.505882 -0.785890 2.505294 0.999643 3.287307 8.850642 0.526168 1.238454 -0.718555 -0.014327 -0.030332 0.009984 0.035000 0.001177 -0.014312 0.002529 -0.015858 -0.020486 -0.020253 0.008456 0.011797 1.670171 1.529433 0.352027 -0.176745 2.010614 -0.217724 1.470466 0.000179 13 H 4.465551 7.294505 16.174250 0.108081 1.022256 0.71996283E+01 0.69313433E+02 1.707166 1.589557 -1.166974 2.318867 0.996117 3.654912 10.360993 0.483421 1.316054 -0.699198 0.021267 0.007494 -0.025296 0.033887 -0.005889 0.000845 -0.011767 0.007201 0.000376 -0.014582 0.002060 0.012522 1.767344 1.920069 0.116160 -0.521738 1.371745 -0.193346 2.010219 -0.000062 14 H 2.411132 8.287396 16.072641 0.120595 1.111844 0.81383312E+01 0.79433888E+02 1.715988 1.626952 -0.863853 2.473216 0.999303 3.279333 8.857379 0.514506 1.219679 -0.724770 -0.007181 0.024304 -0.030602 0.039733 -0.002033 -0.003267 -0.012892 0.008159 0.019649 -0.015760 0.001281 0.014478 1.744210 1.565012 -0.155475 0.101765 1.730913 -0.431388 1.936706 -0.000236 15 H 1.313305 6.523643 1.025324 0.127467 1.010961 0.73399922E+01 0.71310321E+02 1.726180 1.631037 -1.278221 2.283409 0.994189 3.654328 10.552607 0.463859 1.359137 -0.690637 -0.026961 -0.008186 0.023260 0.036537 -0.003220 -0.004941 -0.004130 0.000642 0.007771 -0.008295 0.001829 0.006465 1.772010 2.013371 0.074462 -0.383739 1.414949 -0.195903 1.887710 0.000242 16 H 3.489305 4.577776 6.575003 0.118331 1.179174 0.88181497E+01 0.87964755E+02 1.786131 1.692663 -1.108996 2.353272 0.997007 3.463263 9.510125 0.503942 1.218413 -0.723707 0.019914 0.028251 0.010559 0.036142 0.005269 0.004858 0.000812 -0.017070 -0.025323 -0.011877 -0.002576 0.014453 1.816714 1.723033 0.298672 0.274054 2.076315 0.087094 1.650794 -0.000109 17 H 2.769316 0.648622 6.619342 0.109074 1.171451 0.85369831E+01 0.85177097E+02 1.823445 1.697030 -1.255785 2.274813 0.995710 3.671077 10.358930 0.485268 1.265045 -0.711016 0.009432 -0.034489 0.008427 0.036735 -0.004062 0.005171 0.002667 -0.020614 -0.026096 -0.013434 -0.002114 0.015548 1.898110 1.612714 -0.147484 0.180363 2.336785 -0.516531 1.744831 0.000137 18 H 1.103730 0.899340 5.078585 0.113780 1.076560 0.77599673E+01 0.75179393E+02 1.698421 1.600690 -0.922564 2.441132 0.998507 3.387154 9.248411 0.510601 1.238185 -0.718833 -0.016942 -0.028968 -0.009535 0.034887 0.001558 0.013214 0.000317 -0.014300 -0.020408 -0.018600 0.007427 0.011173 1.737115 1.650519 0.415616 0.196736 2.054495 0.098107 1.506330 -0.000028 19 H -0.192400 2.362482 3.543371 0.120679 1.098261 0.80505313E+01 0.78730908E+02 1.715729 1.625017 -1.151258 2.334147 0.996724 3.467747 9.519552 0.509170 1.230049 -0.719868 -0.016525 -0.026631 -0.011188 0.033278 0.003644 0.001796 0.000633 -0.015313 -0.019666 -0.007664 -0.004150 0.011814 1.752119 1.673972 0.315335 0.279504 1.992984 0.067059 1.589401 0.000073 20 H 0.416312 6.304109 3.593251 0.121856 1.109492 0.79689502E+01 0.77099435E+02 1.689408 1.590320 -0.879802 2.465838 0.999138 3.227589 8.579615 0.531933 1.190144 -0.731810 -0.009147 0.037130 -0.010551 0.039669 0.001154 0.006034 -0.001815 -0.026183 -0.032208 -0.015584 -0.003012 0.018596 1.735204 1.522322 -0.201575 0.154170 2.073640 -0.280985 1.609650 -0.000050 21 H 2.043210 6.072102 5.165414 0.115012 0.996102 0.68758508E+01 0.64663967E+02 1.616231 1.507876 -0.786767 2.504828 0.999635 3.291442 8.869911 0.525212 1.240041 -0.718183 0.014369 0.030446 0.009734 0.035046 0.001157 0.014319 -0.002580 -0.016086 -0.020753 -0.020343 0.008376 0.011966 1.672608 1.531585 0.352702 0.177087 2.013801 0.218002 1.472439 0.000205 22 H 6.714407 11.415751 6.937100 0.108384 1.023790 0.72130148E+01 0.69481615E+02 1.709394 1.591399 -1.172063 2.316586 0.996081 3.659117 10.379288 0.482926 1.316657 -0.699047 -0.021168 -0.007461 -0.025380 0.033881 -0.005840 -0.000999 0.011755 0.007123 0.000102 -0.014497 0.001924 0.012573 1.769795 1.922655 0.116479 0.523019 1.373287 0.193901 2.013443 0.000078 23 H -3.104275 10.422860 6.835491 0.121055 1.109183 0.81119203E+01 0.79090976E+02 1.711210 1.622682 -0.862432 2.474379 0.999317 3.274225 8.831233 0.516093 1.217235 -0.725324 0.007262 -0.024158 -0.030861 0.039859 -0.001974 0.003157 0.012856 0.008092 0.019843 -0.015672 0.001193 0.014478 1.739203 1.560658 -0.154751 -0.101350 1.725948 0.429597 1.931004 -0.000108 24 H -2.006447 12.186613 10.262474 0.127582 1.010538 0.73371412E+01 0.71283503E+02 1.726551 1.631407 -1.278051 2.283611 0.994196 3.654356 10.556527 0.463463 1.360283 -0.690416 0.026966 0.008136 0.023307 0.036559 -0.003139 0.004965 0.004094 0.000859 0.007759 -0.008227 0.001726 0.006502 1.772358 2.013780 0.074493 0.383757 1.415290 0.195982 1.888005 0.000443 25 H 7.215957 10.814528 2.662147 0.119269 1.182680 0.88696357E+01 0.88810116E+02 1.807801 1.711943 -1.101420 2.357911 0.997104 3.481567 9.650125 0.493680 1.239094 -0.719022 0.019661 0.028394 -0.010955 0.036233 0.005647 -0.005155 -0.000489 -0.017033 -0.025622 -0.012302 -0.002361 0.014662 1.839381 1.743893 0.303906 -0.279672 2.103761 -0.088408 1.670489 -0.000338 26 H 6.495968 6.885374 2.617808 0.109589 1.171386 0.85373869E+01 0.85205192E+02 1.825487 1.698660 -1.258166 2.274186 0.995666 3.672913 10.374743 0.484224 1.267416 -0.710491 0.009395 -0.034548 -0.008556 0.036810 -0.004119 -0.005154 -0.002752 -0.020503 -0.026190 -0.013444 -0.002099 0.015543 1.900462 1.614395 -0.147789 -0.180743 2.340081 0.517677 1.746911 0.000081 27 H 4.830383 7.136092 4.158565 0.113513 1.079995 0.77923494E+01 0.75581800E+02 1.702882 1.604686 -0.925638 2.439368 0.998476 3.393780 9.275973 0.509583 1.239204 -0.718590 -0.016975 -0.028976 0.009239 0.034830 0.001540 -0.013281 -0.000318 -0.014360 -0.020821 -0.018725 0.007473 0.011252 1.741749 1.654749 0.417105 -0.197472 2.060398 -0.098222 1.510100 0.000009 28 H 3.534253 8.599234 5.693779 0.119075 1.110063 0.81574918E+01 0.80028831E+02 1.726297 1.634364 -1.156245 2.330170 0.996646 3.487608 9.584568 0.508445 1.227926 -0.720285 -0.016481 -0.026335 0.010791 0.032888 0.003493 -0.001890 -0.000463 -0.015567 -0.019562 -0.007780 -0.004051 0.011831 1.763240 1.684520 0.318154 -0.282653 2.005894 -0.067475 1.599306 -0.000058 29 H 8.562759 0.067357 5.643899 0.121764 1.101820 0.78962879E+01 0.76185749E+02 1.678318 1.580475 -0.873787 2.468706 0.999185 3.214928 8.521033 0.535145 1.186270 -0.732753 -0.009376 0.037217 0.010131 0.039695 0.001083 -0.006059 0.001708 -0.026232 -0.031789 -0.015542 -0.002993 0.018536 1.723524 1.512705 -0.199668 -0.152349 2.058811 0.278202 1.599057 0.000012 30 H 5.769863 12.308854 4.071736 0.116112 0.990679 0.68373177E+01 0.64311061E+02 1.621641 1.512502 -0.778847 2.509784 0.999686 3.292175 8.917645 0.519002 1.254693 -0.714966 0.013929 0.030715 -0.010355 0.035279 0.001103 -0.014347 0.002373 -0.016169 -0.022132 -0.020505 0.008374 0.012131 1.678509 1.536391 0.354535 -0.177955 2.022029 -0.219225 1.477108 -0.000050 31 H 2.987754 5.178999 2.300050 0.108142 1.022262 0.71979712E+01 0.69281979E+02 1.705960 1.588409 -1.167681 2.318602 0.996110 3.652978 10.348734 0.484117 1.314456 -0.699526 -0.021271 -0.007577 0.025336 0.033938 -0.005847 0.000879 -0.011741 0.007185 0.000398 -0.014530 0.002031 0.012498 1.766070 1.918647 0.116032 -0.521470 1.370736 -0.193041 2.008827 -0.000050 32 H 5.042173 4.186108 2.401659 0.120684 1.109466 0.81132840E+01 0.79091336E+02 1.709640 1.621311 -0.869323 2.470869 0.999267 3.275969 8.829284 0.517138 1.214975 -0.725811 0.007281 -0.024410 0.030725 0.039911 -0.001861 -0.003043 -0.012880 0.007612 0.019936 -0.015477 0.000914 0.014563 1.737566 1.559445 -0.154723 0.101359 1.724359 -0.428747 1.928894 -0.000356 33 H 6.140000 5.949861 17.448976 0.126902 1.014897 0.73756755E+01 0.71728927E+02 1.728831 1.633575 -1.281694 2.281068 0.994152 3.660524 10.568582 0.464201 1.356774 -0.691082 0.026670 0.008063 -0.023342 0.036348 -0.003034 -0.005043 -0.004184 0.000555 0.008135 -0.008268 0.001590 0.006677 1.774620 2.016234 0.074773 -0.384244 1.417063 -0.196398 1.890562 0.000588 34 H 3.964000 7.895728 11.899297 0.118576 1.178816 0.88147594E+01 0.87921179E+02 1.785599 1.692193 -1.109931 2.352866 0.997003 3.462707 9.507610 0.504084 1.218205 -0.723749 -0.019902 -0.028260 -0.010586 0.036149 0.005290 0.004809 0.000839 -0.017130 -0.025315 -0.011839 -0.002652 0.014491 1.816170 1.722566 0.298516 0.273947 2.075560 0.087062 1.650384 -0.000087 35 H 4.683989 11.824882 11.854958 0.109236 1.170400 0.85271832E+01 0.85052785E+02 1.822241 1.695975 -1.255359 2.275102 0.995725 3.668609 10.349514 0.485466 1.264925 -0.711051 -0.009441 0.034504 -0.008353 0.036735 -0.004076 0.005135 0.002721 -0.020667 -0.025938 -0.013406 -0.002154 0.015560 1.896822 1.611740 -0.147382 0.180166 2.335035 -0.516040 1.743691 0.000147 36 H 6.349575 11.574164 13.395715 0.113971 1.074839 0.77456568E+01 0.75018819E+02 1.698050 1.600388 -0.872147 2.464717 0.998928 3.384519 9.244972 0.510000 1.240006 -0.718447 0.016788 0.029106 0.009610 0.034948 0.001572 0.013165 0.000398 -0.014393 -0.020529 -0.018582 0.007321 0.011261 1.736692 1.650130 0.415361 0.196617 2.053911 0.097953 1.506035 -0.000007 37 H 7.645705 10.111022 14.930929 0.119764 1.104749 0.81099742E+01 0.79465928E+02 1.722996 1.631413 -1.150672 2.333531 0.996708 3.478864 9.562342 0.507931 1.230664 -0.719709 0.016281 0.026479 0.011140 0.033020 0.003496 0.001872 0.000573 -0.015569 -0.019562 -0.007749 -0.004095 0.011844 1.759783 1.681167 0.317324 0.281642 2.002001 0.067363 1.596179 -0.000160 38 H 7.036993 6.169395 14.881049 0.122149 1.105060 0.79284543E+01 0.76607359E+02 1.684937 1.586317 -0.874127 2.469067 0.999181 3.220014 8.552919 0.532600 1.190208 -0.731826 0.009220 -0.037256 0.010630 0.039825 0.001023 0.006124 -0.001875 -0.025996 -0.032337 -0.015651 -0.002873 0.018524 1.730473 1.518328 -0.200734 0.153345 2.067812 -0.279861 1.605280 -0.000051 39 H 5.410095 6.401402 13.308886 0.115067 0.995819 0.68727255E+01 0.64622161E+02 1.615430 1.507152 -0.786254 2.505106 0.999639 3.289826 8.862434 0.525578 1.239414 -0.718330 -0.014374 -0.030458 -0.009664 0.035038 0.001157 0.014285 -0.002597 -0.016094 -0.020735 -0.020311 0.008338 0.011973 1.671764 1.530819 0.352517 0.176924 2.012761 0.217918 1.471712 0.000259 40 H 0.738898 1.057753 11.537200 0.108467 1.022536 0.72023811E+01 0.69354434E+02 1.708199 1.590401 -1.170144 2.317679 0.996088 3.656537 10.370528 0.482991 1.316948 -0.699000 0.021222 0.007492 0.025443 0.033969 -0.005850 -0.000939 0.011781 0.007223 0.000416 -0.014562 0.001998 0.012564 1.768460 1.921135 0.116353 0.522358 1.372476 0.193655 2.011769 0.000071 41 H 10.557580 2.050644 11.638809 0.121047 1.106855 0.80889751E+01 0.78798814E+02 1.707890 1.619677 -0.860012 2.475678 0.999336 3.268681 8.807846 0.516994 1.216171 -0.725599 -0.007312 0.024186 0.030941 0.039947 -0.002064 0.003094 0.012885 0.008200 0.020023 -0.015756 0.001253 0.014503 1.735774 1.557708 -0.154329 -0.101167 1.722622 0.428345 1.926993 -0.000097 42 H 9.459752 0.286891 8.211826 0.127660 1.009996 0.73312645E+01 0.71203828E+02 1.725169 1.630169 -1.277316 2.284055 0.994207 3.651188 10.541682 0.463942 1.359308 -0.690620 -0.026961 -0.008080 -0.023352 0.036572 -0.003166 0.004947 0.004025 0.000819 0.007651 -0.008189 0.001760 0.006429 1.770906 2.012130 0.074379 0.383325 1.414255 0.195687 1.886332 0.000434 43 C 0.721162 2.391171 15.504926 -0.173297 38.682927 0.45168492E+03 0.10747461E+05 9.991645 7.125212 0.003978 1.959054 0.999590 30.439919 88.748372 0.610723 0.421494 -1.058374 0.007745 0.007673 -0.007495 0.013230 0.023001 0.020049 -0.018949 -0.011082 -0.015860 -0.041763 0.015079 0.026683 12.468639 11.324389 -2.706723 -6.673236 13.162036 4.919476 12.919492 -0.003601 44 C 0.423289 3.637274 15.968815 -0.022899 38.628238 0.42596281E+03 0.98762067E+04 9.850493 6.798519 0.031647 2.014221 0.999307 26.998160 74.897222 0.649231 0.406900 -1.079818 0.038258 0.005970 -0.033573 0.051249 0.003300 0.008694 -0.005193 -0.006968 -0.010355 -0.013329 0.005539 0.007790 12.794293 13.011220 -2.050905 -7.652894 12.516601 4.082138 12.855060 0.001458 45 C 1.152516 4.742426 15.523031 -0.104538 33.517512 0.43425142E+03 0.10267884E+05 9.202017 7.079584 -0.182020 1.912635 0.999409 29.852352 87.774903 0.598496 0.432818 -1.047653 -0.002671 -0.026063 0.000615 0.026207 -0.013455 0.022167 -0.002498 -0.017302 -0.021081 -0.029714 0.003527 0.026187 10.612326 10.682793 0.025191 -5.276558 10.658174 2.434813 10.496009 -0.000359 46 C 2.145903 4.592744 14.605043 -0.146847 35.327844 0.42820461E+03 0.10038340E+05 9.355283 6.896838 0.119203 2.006364 0.999745 29.536770 85.051529 0.627214 0.416562 -1.063116 -0.005832 -0.011494 0.006999 0.014667 0.014392 -0.007957 -0.016291 -0.008323 -0.016987 -0.017110 -0.010357 0.027466 11.189675 9.890355 -1.066173 -5.171001 12.467847 4.017592 11.210822 0.000675 47 C 3.455258 3.135839 13.104375 -0.167148 38.697542 0.45114664E+03 0.10734512E+05 10.030319 7.140500 -0.016616 1.954054 0.999639 30.372371 88.633299 0.607394 0.423810 -1.056624 -0.008303 -0.008211 0.014754 0.018816 0.018096 0.025821 -0.018764 0.001131 -0.015539 -0.042414 0.017023 0.025391 12.619704 11.527128 -2.316332 -7.107709 12.534578 4.885135 13.797405 -0.000029 48 C 3.751389 1.904704 12.620349 -0.032875 39.167614 0.43220956E+03 0.10060842E+05 9.960355 6.862380 0.051372 2.018778 0.999324 27.189766 75.658507 0.643991 0.408589 -1.078351 -0.032439 -0.009913 0.038099 0.051011 0.005042 0.008659 -0.003138 -0.003901 -0.023870 -0.014339 0.004462 0.009877 12.999224 12.737825 -1.031170 -8.149039 11.706260 3.112897 14.553587 0.002314 49 C 3.085783 0.780841 13.135966 -0.112148 32.575580 0.42004077E+03 0.98123319E+04 8.912286 6.893394 0.046528 1.985991 0.999745 29.312445 84.612822 0.618044 0.424234 -1.056912 0.006173 0.028718 0.001394 0.029407 -0.001197 0.015973 0.008610 -0.038610 -0.057472 -0.032056 0.001607 0.030449 10.200952 10.213820 0.289305 -5.132112 9.846302 0.829037 10.542732 0.000908 50 C 2.116558 0.919297 14.075384 -0.154283 35.274053 0.43251444E+03 0.10143114E+05 9.288377 6.905684 0.252699 2.046564 0.999812 29.453355 84.237498 0.631672 0.413470 -1.067374 0.006763 0.016540 -0.005904 0.018819 0.017688 -0.010173 -0.007465 -0.023294 -0.046601 -0.021656 -0.010076 0.031732 10.993481 9.619866 -0.881795 -4.906359 12.366049 2.632244 10.994530 -0.000117 51 C 1.757023 2.195337 14.561628 0.083807 35.365060 0.39785608E+03 0.91064819E+04 9.430720 6.686553 -0.063131 1.995094 0.999232 26.142662 73.050209 0.634997 0.421415 -1.065928 -0.006826 -0.009379 0.004373 0.012397 -0.009416 -0.016588 0.013985 0.000508 0.005710 -0.016914 -0.010187 0.027101 11.805702 10.575824 -2.118341 -6.159059 12.878139 4.389731 11.963142 0.000002 52 C 2.458110 3.322941 14.089240 0.087512 35.731283 0.39331709E+03 0.89773508E+04 9.500076 6.644113 -0.096397 1.986156 0.999202 26.037970 72.670114 0.637585 0.420884 -1.066198 0.006163 0.009851 0.001943 0.011781 -0.011264 -0.014206 0.012205 0.002455 0.000831 -0.013812 -0.011427 0.025239 12.065284 10.543004 -2.021849 -6.403577 13.011329 4.829210 12.641518 -0.001145 53 C -0.684807 3.849323 16.967536 0.634309 22.921579 0.23262366E+03 0.47287964E+04 7.487699 5.431008 0.026494 2.079930 0.999496 21.515452 59.603886 0.633682 0.475487 -1.018311 -0.055890 0.005708 0.044971 0.071963 0.000626 0.088770 -0.011096 0.046591 0.084371 -0.072385 -0.035987 0.108372 9.180235 9.405475 -1.286655 -4.956028 9.251886 1.822897 8.883344 -0.011727 54 C 4.769320 1.776227 11.510967 0.634205 22.892114 0.23307980E+03 0.47400983E+04 7.481763 5.434114 0.017358 2.074571 0.999421 21.583991 59.794550 0.633927 0.475099 -1.018581 0.053623 0.002268 -0.044373 0.069638 -0.014415 0.091643 -0.019671 0.065935 0.009006 -0.076304 -0.037479 0.113784 9.202225 8.954542 -0.486816 -4.975725 8.790211 1.959643 9.861923 -0.000067 55 C 3.853582 7.158544 16.861124 -0.135881 33.664317 0.44162135E+03 0.10451055E+05 9.118712 7.069802 0.105013 2.007160 0.999482 29.640166 86.238035 0.609818 0.424420 -1.056335 -0.005419 -0.001717 0.011324 0.012671 0.010124 -0.009914 -0.004602 0.018659 0.005646 -0.014713 -0.004863 0.019575 10.238250 13.196092 -2.448811 0.125644 7.121442 -2.882033 10.397215 -0.000619 56 C 2.622364 7.734820 16.791291 -0.112843 32.067879 0.42364241E+03 0.99256275E+04 8.845644 6.937495 0.113329 2.011370 0.999748 29.287053 84.887632 0.613635 0.426027 -1.054946 -0.004694 -0.013351 0.021509 0.025747 0.006390 0.005847 -0.008529 -0.024542 0.053138 -0.024167 0.002306 0.021862 9.901219 14.071829 -2.255056 -1.534203 6.902554 -1.796654 8.729275 0.000329 57 C 1.658856 7.505307 17.797402 -0.015388 37.061802 0.43512893E+03 0.10161848E+05 9.654416 6.935370 0.004210 2.012180 0.999255 27.045172 75.767542 0.632701 0.414527 -1.072778 0.040670 -0.020196 -0.011186 0.046766 0.011805 -0.005957 -0.005181 -0.005349 -0.004407 -0.011632 -0.004623 0.016256 11.923533 17.844973 -4.728553 -0.632182 8.550828 -2.242849 9.374800 -0.002446 58 C 1.959506 6.697024 0.379277 -0.155825 35.560924 0.45897196E+03 0.10989955E+05 9.553262 7.266371 -0.033408 1.961348 0.999171 30.200971 88.997926 0.592947 0.431400 -1.049820 0.009831 -0.010082 -0.012258 0.018669 0.027021 -0.014057 0.020378 -0.024001 0.012407 -0.043046 0.011027 0.032018 11.138940 15.741020 -3.718844 1.672215 7.874247 -3.119175 9.801553 0.001025 59 C 3.245037 6.118254 0.504718 0.085917 33.264757 0.40418144E+03 0.93029373E+04 9.081707 6.772980 -0.073737 1.994143 0.999248 26.247722 73.940194 0.625242 0.425613 -1.061561 -0.012949 -0.002327 0.009368 0.016151 -0.014719 0.009079 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0.41951220E+03 0.97968353E+04 8.907517 6.890122 0.045417 1.986174 0.999741 29.284057 84.515476 0.618051 0.424366 -1.056837 0.005085 0.028418 -0.000197 0.028870 -0.001159 -0.016066 -0.008459 -0.038182 -0.057799 -0.032090 0.001847 0.030242 10.195806 10.210138 0.289301 5.130406 9.839212 -0.828182 10.538069 0.000604 104 C 5.843210 7.156049 13.636066 -0.154699 35.309446 0.43303911E+03 0.10159092E+05 9.296148 6.910800 0.250018 2.045545 0.999812 29.473102 84.325342 0.631274 0.413581 -1.067240 0.005837 0.016416 0.007364 0.018915 0.017596 0.010373 0.007051 -0.024673 -0.048233 -0.022386 -0.009714 0.032100 11.003616 9.626942 -0.882024 4.909624 12.380277 -2.635679 11.003631 0.000995 105 C 5.483675 8.432089 13.149822 0.083341 35.398599 0.39829046E+03 0.91193821E+04 9.438100 6.691057 -0.065079 1.994355 0.999236 26.158787 73.119441 0.634629 0.421523 -1.065804 -0.007686 -0.009179 -0.003276 0.012412 -0.009524 0.016849 -0.014036 0.000495 0.005900 -0.017108 -0.010289 0.027397 11.816875 10.581783 -2.123289 6.163229 12.894196 -4.398469 11.974645 -0.000116 106 C 6.184762 9.559693 13.622210 0.088050 35.695692 0.39302061E+03 0.89688544E+04 9.494451 6.642354 -0.094244 1.987048 0.999202 26.024025 72.623178 0.637565 0.420979 -1.066143 0.005132 0.010199 -0.000479 0.011428 -0.011336 0.014023 -0.011836 0.001798 0.001025 -0.013563 -0.011334 0.024897 12.055935 10.535084 -2.017848 6.396547 13.002205 -4.822560 12.630515 0.000022 107 C 3.041845 10.086075 10.743914 0.642539 22.897009 0.23231697E+03 0.47235831E+04 7.500513 5.439851 0.021629 2.078641 0.999492 21.509076 59.699052 0.630654 0.477666 -1.016592 -0.056333 0.002051 -0.044623 0.071894 0.000087 -0.092898 0.012169 0.041070 0.085807 -0.077712 -0.033836 0.111548 9.197708 9.419512 -1.301654 4.963676 9.272155 -1.835594 8.901458 -0.002495 108 C 8.495972 8.012979 16.200483 0.634121 22.892224 0.23309937E+03 0.47406560E+04 7.482207 5.434734 0.017724 2.074826 0.999425 21.584518 59.799509 0.633814 0.475167 -1.018532 0.052952 0.002160 0.044639 0.069291 -0.014739 -0.091529 0.019928 0.066601 0.008031 -0.076190 -0.037751 0.113941 9.202524 8.955715 -0.486635 4.975079 8.791506 -1.959187 9.860351 -0.000009 109 C 0.126930 0.921792 10.850326 -0.135315 33.658922 0.44162095E+03 0.10451561E+05 9.119599 7.071426 0.099549 2.005637 0.999462 29.638818 86.250186 0.609507 0.424615 -1.056161 -0.005716 -0.002084 -0.010884 0.012469 0.010163 0.009333 0.004655 0.018820 0.007079 -0.015051 -0.004088 0.019140 10.237470 13.190408 -2.443388 -0.120531 7.119080 2.882616 10.402922 0.000373 110 C 10.768812 1.498068 10.920159 -0.112649 32.020025 0.42299603E+03 0.99046505E+04 8.831036 6.928349 0.113134 2.011555 0.999745 29.260136 84.727357 0.614679 0.425554 -1.055458 -0.005052 -0.014093 -0.020596 0.025462 0.006365 -0.006031 0.008327 -0.023851 0.054668 -0.024146 0.002062 0.022084 9.882597 14.044539 -2.248316 1.533353 6.888499 1.792104 8.714754 0.000569 111 C 9.805303 1.268555 9.914048 -0.015090 37.036702 0.43490420E+03 0.10154406E+05 9.647559 6.931996 0.005163 2.012464 0.999261 27.036172 75.712663 0.633127 0.414337 -1.072994 0.040321 -0.020396 0.011456 0.046616 0.011787 0.005688 0.005045 -0.005159 -0.002704 -0.011802 -0.004075 0.015877 11.912360 17.826797 -4.722605 0.630125 8.542266 2.241112 9.368018 -0.001481 112 C 10.105954 0.460272 8.857873 -0.155939 35.553646 0.45890173E+03 0.10987947E+05 9.552882 7.266467 -0.032753 1.961702 0.999166 30.196459 88.985811 0.592858 0.431478 -1.049764 0.010009 -0.009832 0.011902 0.018398 0.026875 0.013817 -0.020766 -0.023419 0.013560 -0.042981 0.010938 0.032043 11.137278 15.738729 -3.718045 -1.672549 7.872331 3.118546 9.800773 0.001146 113 C 6.971689 12.355006 8.732432 0.086115 33.281531 0.40441107E+03 0.93106824E+04 9.088573 6.777385 -0.075065 1.993753 0.999251 26.257866 74.008088 0.624619 0.425924 -1.061237 -0.013118 -0.001828 -0.009551 0.016329 -0.014671 -0.009077 0.010680 0.015615 -0.019417 -0.016930 -0.008538 0.025468 10.673122 14.625592 -3.422283 -1.470469 7.189972 3.200796 10.203802 0.000195 114 C 8.505223 2.015718 9.954322 0.597494 24.533043 0.25353432E+03 0.52667356E+04 7.842692 5.665863 -0.021360 2.051529 0.999569 22.285044 62.437452 0.620976 0.474817 -1.018523 -0.055534 0.015986 0.006743 0.058181 0.052924 -0.036061 -0.049735 -0.024889 0.258207 -0.097448 -0.023135 0.120583 9.594930 14.503189 -3.061862 1.015991 8.593280 1.759362 5.688319 -0.000885 115 O -0.943755 5.014723 17.283077 -0.556639 39.786111 0.54721733E+03 0.13211217E+05 9.302061 7.255899 0.224403 2.136181 0.994727 27.290767 71.856343 0.703184 0.360790 -1.137737 0.007657 -0.025271 -0.019967 0.033105 -0.018690 0.067247 0.012281 -0.021681 -0.006541 -0.078676 0.016956 0.061720 11.342816 10.341547 -4.797015 -3.613203 14.466164 4.754704 9.220738 -0.044925 116 O 10.608574 2.827868 17.388381 -0.555733 32.326582 0.48197983E+03 0.11270839E+05 7.930257 6.700617 0.524063 2.218721 0.998580 27.216310 70.487615 0.749802 0.349327 -1.147150 0.020930 0.047022 -0.013345 0.053171 0.026285 0.012607 -0.029953 0.039910 0.040730 -0.055116 0.025292 0.029824 8.646044 9.035182 1.984367 -3.835554 8.255794 -1.254394 8.647157 -0.020763 117 O 4.964931 0.647500 11.042459 -0.553655 36.070353 0.50484977E+03 0.11933180E+05 8.640203 6.911653 0.394930 2.186972 0.997018 27.051105 70.243194 0.730263 0.354840 -1.143633 -0.000482 0.009921 0.024851 0.026763 -0.026781 0.062381 0.028703 -0.021976 -0.044800 -0.086545 0.033122 0.053422 10.235853 8.548968 -3.043751 -3.234292 11.706792 4.859939 10.451800 -0.029219 118 O 5.322018 2.828367 11.168638 -0.589675 33.864441 0.50949890E+03 0.12072440E+05 8.175551 6.888378 0.315375 2.144993 0.997848 27.613526 71.824759 0.740171 0.349238 -1.148026 -0.018238 -0.049936 0.031039 0.061560 0.021237 0.037004 -0.036088 0.026699 -0.017076 -0.065150 0.020667 0.044483 9.021515 9.445100 2.695257 -3.879587 8.745109 -1.588221 8.874335 0.059103 119 O -0.614212 7.842965 -0.017920 -0.590501 40.321028 0.59877149E+03 0.14830593E+05 9.426537 7.618761 -0.100268 2.008956 0.994337 28.676385 77.251182 0.680252 0.363529 -1.132091 0.049650 -0.023931 0.000754 0.055122 0.030454 -0.023203 0.013042 0.038043 0.144893 -0.064703 0.007707 0.056996 11.031733 17.127415 0.890499 -3.333589 8.413488 -1.299566 7.554296 0.016197 120 O 0.296403 9.310099 17.107571 -0.540663 27.310842 0.40784838E+03 0.91405933E+04 7.021862 6.100721 0.700057 2.274964 0.998963 26.738809 67.632762 0.798612 0.342212 -1.153914 0.021462 -0.042918 -0.030488 0.056851 -0.003550 0.033258 -0.003803 -0.082792 0.067773 -0.065320 0.027229 0.038092 7.548879 7.232854 -1.483434 0.051135 9.415873 -2.549021 5.997911 0.003641 121 O 4.670407 1.222029 8.045927 -0.556282 39.845266 0.54768763E+03 0.13226428E+05 9.314031 7.260275 0.223985 2.136039 0.994757 27.294940 71.895860 0.702736 0.360915 -1.137551 -0.008942 0.020549 -0.022626 0.031846 -0.019286 -0.070216 -0.012450 -0.021460 -0.002721 -0.081478 0.016366 0.065112 11.362182 10.365661 -4.820890 3.623764 14.484151 -4.770811 9.236732 -0.034189 122 O 4.991178 3.408884 8.151231 -0.596873 32.775171 0.49092275E+03 0.11524494E+05 7.972913 6.732919 0.432096 2.178607 0.998255 27.703564 71.718591 0.753481 0.346278 -1.150500 -0.034846 -0.042604 -0.024217 0.060132 0.026667 -0.015136 0.034116 0.015484 0.048292 -0.054742 0.016837 0.037905 8.699870 9.095796 1.989026 3.884337 8.285027 1.260205 8.718787 0.037408 123 O -1.238278 5.589252 1.805309 -0.554865 36.169359 0.50670946E+03 0.11989351E+05 8.659193 6.927790 0.395462 2.186728 0.996973 27.089102 70.400704 0.728799 0.355191 -1.143236 -0.000614 -0.014686 0.023849 0.028014 -0.025975 -0.058648 -0.029308 -0.022394 -0.049457 -0.083636 0.034318 0.049318 10.258939 8.569207 -3.046918 3.244458 11.730869 -4.867952 10.476742 -0.033467 124 O 10.277734 3.408385 1.931488 -0.544069 32.945854 0.49245422E+03 0.11573108E+05 8.033213 6.780890 0.482031 2.208421 0.998362 27.072918 70.196797 0.744360 0.350138 -1.146954 0.008367 0.048228 0.014318 0.050999 0.020429 -0.031504 0.034170 0.023098 -0.022038 -0.059884 0.022087 0.037797 8.848836 9.260292 2.644284 3.757173 8.615386 1.549465 8.670829 -0.008806 125 O -0.078930 10.867291 9.219230 -0.589105 40.222369 0.59701881E+03 0.14776281E+05 9.411557 7.608051 -0.098044 2.010639 0.994294 28.631841 77.101580 0.680674 0.363572 -1.132063 -0.048443 0.023447 0.000240 0.053819 0.030390 0.023515 -0.013052 0.038528 0.144719 -0.064799 0.007618 0.057181 11.012249 17.098720 0.885231 3.325942 8.395437 1.295125 7.542590 0.016530 126 O -0.989545 9.400157 7.870421 -0.540864 27.239570 0.40659005E+03 0.91047157E+04 7.005179 6.087564 0.695830 2.273508 0.998952 26.732505 67.572823 0.800267 0.341792 -1.154350 -0.019782 0.043420 -0.031103 0.056956 -0.003815 -0.033610 0.003909 -0.082917 0.068287 -0.065670 0.027142 0.038529 7.529305 7.212473 -1.478710 -0.051848 9.390484 2.541920 5.984958 0.004318 127 O 8.397060 7.458781 1.191223 -0.556581 39.970758 0.54956598E+03 0.13284311E+05 9.337286 7.275062 0.218507 2.133476 0.994804 27.332825 72.050103 0.701620 0.361148 -1.137268 -0.009168 0.021050 0.022809 0.032363 -0.019482 0.069803 0.011835 -0.020764 -0.002960 -0.080817 0.015873 0.064944 11.396565 10.398574 -4.842165 -3.637203 14.531325 4.788458 9.259795 -0.033505 128 O -3.155269 9.645636 1.085919 -0.595687 32.759618 0.49059233E+03 0.11515017E+05 7.972862 6.732701 0.437305 2.180872 0.998267 27.678468 71.652704 0.753135 0.346489 -1.150303 -0.035324 -0.041784 0.023168 0.059417 0.026645 0.015416 -0.034568 0.015226 0.046020 -0.054991 0.017053 0.037938 8.700863 9.098599 1.985793 -3.885880 8.286200 -1.257574 8.717790 0.035951 129 O 2.488374 11.826004 7.431841 -0.553946 36.053515 0.50460708E+03 0.11925713E+05 8.636206 6.908988 0.396917 2.187555 0.997026 27.051597 70.233662 0.730581 0.354737 -1.143744 0.000300 -0.010207 -0.024923 0.026934 -0.026760 0.062222 0.028679 -0.022140 -0.044562 -0.086390 0.033157 0.053233 10.230638 8.545187 -3.041942 -3.232052 11.701261 4.855992 10.445465 -0.029359 130 O 2.131287 9.645137 7.305662 -0.589309 33.858429 0.50939153E+03 0.12069482E+05 8.174914 6.887947 0.315123 2.145145 0.997831 27.606811 71.810379 0.740133 0.349268 -1.147980 0.017790 0.049765 -0.030297 0.060918 0.021415 0.036909 -0.036294 0.026814 -0.017423 -0.065380 0.020974 0.044406 9.021131 9.445656 2.694359 -3.879757 8.743957 -1.587599 8.873781 0.057865 131 O 8.067517 4.630539 0.017920 -0.556110 38.878993 0.57300678E+03 0.14030399E+05 9.188733 7.440303 -0.033525 2.039545 0.994478 28.065087 75.051905 0.690467 0.362287 -1.133613 -0.043703 0.008256 0.002911 0.044571 0.022710 -0.025362 0.014761 0.027237 0.114290 -0.052881 0.002914 0.049968 10.736019 16.619249 0.886506 -3.249274 8.200919 -1.266900 7.387891 0.005061 132 O 7.156902 3.163405 1.366729 -0.517450 27.729353 0.41553941E+03 0.93675827E+04 7.135271 6.193914 0.627915 2.253351 0.999118 26.691484 67.971645 0.784768 0.346218 -1.149208 -0.008039 0.039115 0.024728 0.046968 -0.005909 0.033890 -0.012342 -0.064300 0.064866 -0.057485 0.013197 0.044287 7.676004 7.369346 -1.529201 0.058410 9.571117 -2.591954 6.087548 -0.013625 133 O 2.782898 11.251475 10.428373 -0.556381 39.846756 0.54774019E+03 0.13228000E+05 9.314053 7.260497 0.224623 2.136208 0.994758 27.296852 71.901459 0.702744 0.360902 -1.137562 0.008706 -0.020974 0.022210 0.031764 -0.019322 -0.069996 -0.012433 -0.021468 -0.002683 -0.081278 0.016376 0.064901 11.362001 10.366174 -4.820290 3.623640 14.483676 -4.769611 9.236154 -0.034282 134 O 2.462127 9.064620 10.323069 -0.596361 32.804899 0.49143406E+03 0.11540179E+05 7.979637 6.738088 0.429282 2.177863 0.998237 27.704442 71.746119 0.752869 0.346449 -1.150290 0.034221 0.042776 0.023202 0.059491 0.026771 -0.015074 0.034367 0.015507 0.048501 -0.054976 0.016793 0.038183 8.707658 9.104588 1.990122 3.888904 8.291550 1.260609 8.726835 0.036285 135 O 8.691583 6.884252 16.668991 -0.553266 36.100114 0.50542733E+03 0.11950624E+05 8.645690 6.916296 0.390215 2.184938 0.997060 27.067200 70.303378 0.729885 0.354911 -1.143539 -0.000286 0.010151 -0.025195 0.027164 -0.027153 -0.061831 -0.027935 -0.021768 -0.046095 -0.085922 0.032993 0.052929 10.242796 8.557584 -3.048231 3.237096 11.715465 -4.862038 10.455338 -0.028258 136 O -2.824429 9.065119 16.542812 -0.589219 33.845143 0.50918119E+03 0.12062961E+05 8.172577 6.886390 0.315747 2.145269 0.997852 27.605292 71.796172 0.740257 0.349255 -1.148019 -0.018353 -0.049543 -0.029966 0.060739 0.021066 -0.037109 0.036543 0.026779 -0.019406 -0.065596 0.020972 0.044624 9.017928 9.441931 2.694240 3.875892 8.744456 1.586891 8.867397 0.057818 137 O 7.532235 1.606213 9.255070 -0.588936 40.176626 0.59626406E+03 0.14752014E+05 9.402335 7.601754 -0.097447 2.010767 0.994316 28.623669 77.049288 0.681198 0.363430 -1.132244 0.048986 -0.024183 -0.000729 0.054635 0.030474 0.023339 -0.013156 0.038152 0.145657 -0.064922 0.007618 0.057304 11.000143 17.078725 0.885202 3.321649 8.386101 1.293197 7.535604 0.017442 138 O 8.442850 3.073347 10.603879 -0.540935 27.180748 0.40553670E+03 0.90745392E+04 6.992511 6.077537 0.700408 2.275038 0.998967 26.719356 67.498034 0.801411 0.341552 -1.154642 0.020818 -0.043635 0.031830 0.057884 -0.003577 -0.033338 0.003854 -0.082827 0.070105 -0.065633 0.027078 0.038555 7.514914 7.197021 -1.474253 -0.051991 9.372516 2.536695 5.975204 0.004855 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.978662 The total net atomic charge of the unit cell is -0.000001 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= 180154 The rms potential error without charges in kcal/mol is= 5.85335 The rms potential error with partial charges in kcal/mol is= 1.14759 The RRMSE value at monopole order= 0.19606 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.14578 The RRMSE value at monopole order with cloud penetration is= 0.19575 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.63012 The RRMSE value at dipole order= 0.10765 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.62183 The RRMSE value at dipole order with cloud penetration= 0.10624 ****************************************************** 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.