186 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.395300 0.000000 0.000000 }, { 0.000000 17.454200 0.000000 }, { 0.000000 -8.727100 15.115781 }] Zn 9.195578 0.039970 14.037421 0.368638 Zn 5.730513 3.409678 8.062455 0.369255 Zn 2.265344 -3.449648 8.131686 0.367872 Zn 3.997928 8.687130 1.078360 0.368641 Zn 0.532863 5.317422 7.053326 0.369254 Zn 7.462994 12.176748 6.984095 0.367872 H 8.201892 8.952259 1.224378 0.261629 H 10.090718 12.377646 2.710260 0.121450 H 10.317335 9.595446 2.383759 0.087024 H 9.596941 12.799165 4.930768 0.083537 H 8.096899 11.062472 0.323478 0.122534 H 9.621890 11.227414 0.657536 0.109023 H 6.606213 10.438484 2.410967 0.103776 H 6.209113 10.885312 4.629964 0.093013 H 8.693589 6.773102 1.068686 0.129167 H 9.007527 5.768613 2.231089 0.154078 H 10.125022 6.147369 1.200193 0.150990 H 0.231815 7.356945 2.998971 0.060127 H 9.120836 8.597066 4.255092 0.154818 H 8.682155 7.092514 4.215791 0.149432 H 7.947207 8.145875 3.319426 0.145864 H 4.736826 5.311313 6.750708 0.261232 H 6.625652 4.885431 3.041295 0.123652 H 6.852270 5.993772 5.614001 0.087731 H 6.131876 6.597688 1.565995 0.084584 H 4.631834 3.476004 5.373660 0.121309 H 6.156824 3.682836 5.063787 0.110781 H 3.141148 5.595817 4.870305 0.103576 H 2.744047 7.294110 3.373842 0.092537 H 5.228524 6.266058 8.715759 0.128055 H 5.542462 7.774973 9.004471 0.154306 H 6.659957 6.692813 9.191906 0.150942 H 7.162050 7.645812 7.244994 0.061185 H 5.655771 8.113585 5.542957 0.155793 H 5.217089 8.831825 6.865588 0.150421 H 4.482142 7.528869 6.401533 0.145887 H 1.271657 11.917728 7.140695 0.260937 H 3.160483 8.918223 9.364226 0.122308 H 3.387101 10.592081 7.118021 0.087823 H 2.666706 6.784448 8.619018 0.085161 H 1.166665 11.642824 9.418643 0.122387 H 2.691655 11.271050 9.394458 0.108962 H 10.071278 10.146999 7.834509 0.103533 H 9.674178 8.001878 7.111975 0.093040 H 1.763355 13.142140 5.331336 0.128083 H 2.077293 12.637714 3.880221 0.154052 H 3.194788 13.341118 4.723682 0.150292 H 3.696881 11.178542 4.871816 0.060782 H 2.190602 9.470649 5.317732 0.156926 H 1.751920 10.256961 4.034402 0.151030 H 1.016972 10.506556 5.394822 0.145071 H 3.004242 -0.225159 13.891403 0.261629 H 4.893068 -3.650546 12.405521 0.121451 H 5.119685 -0.868346 12.732022 0.087024 H 4.399291 -4.072065 10.185013 0.083537 H 2.899249 -2.335372 14.792303 0.122535 H 4.424240 -2.500314 14.458245 0.109023 H 1.408563 -1.711384 12.704814 0.103776 H 1.011463 -2.158212 10.485817 0.093013 H 3.495939 1.953998 14.047095 0.129167 H 3.809877 2.958487 12.884692 0.154078 H 4.927372 2.579731 13.915588 0.150990 H 5.429465 1.370155 12.116810 0.060127 H 3.923186 0.130034 10.860689 0.154818 H 3.484505 1.634586 10.899990 0.149432 H 2.749557 0.581225 11.796355 0.145864 H 9.934476 3.415787 8.365073 0.261232 H 1.428002 3.841669 12.074486 0.123652 H 1.654620 2.733328 9.501780 0.087731 H 0.934226 2.129412 13.549786 0.084584 H 9.829484 5.251096 9.742121 0.121309 H 0.959174 5.044264 10.051994 0.110781 H 8.338798 3.131283 10.245476 0.103576 H 7.941697 1.432990 11.741939 0.092537 H 0.030874 2.461042 6.400022 0.128055 H 0.344812 0.952127 6.111310 0.154306 H 1.462307 2.034287 5.923875 0.150943 H 1.964400 1.081288 7.870787 0.061185 H 0.458121 0.613515 9.572824 0.155793 H 0.019439 -0.104725 8.250193 0.150421 H 9.679792 1.198231 8.714248 0.145887 H 6.469307 -3.190628 7.975086 0.260937 H 8.358133 -0.191123 5.751555 0.122308 H 8.584751 -1.864981 7.997760 0.087823 H 7.864356 1.942652 6.496763 0.085162 H 6.364315 -2.915724 5.697138 0.122388 H 7.889305 -2.543950 5.721323 0.108962 H 4.873628 -1.419899 7.281272 0.103533 H 4.476528 0.725222 8.003806 0.093040 H 6.961005 -4.415040 9.784445 0.128083 H 7.274943 -3.910614 11.235560 0.154052 H 8.392438 -4.614018 10.392099 0.150292 H 8.894531 -2.451442 10.243965 0.060782 H 7.388252 -0.743549 9.798049 0.156926 H 6.949570 -1.529861 11.081379 0.151030 H 6.214622 -1.779456 9.720959 0.145071 C 0.942854 8.659029 0.870669 0.574319 C 9.310031 12.041653 3.086642 -0.220029 C 10.107350 8.874588 1.754942 -0.068069 C 9.000251 12.303466 4.419854 0.045947 C 8.440984 11.276286 2.332365 0.118073 C 8.797542 10.801532 0.941713 -0.126730 C 7.244485 10.889675 2.914323 -0.215394 C 7.002274 11.177670 4.241488 0.063756 C 9.365126 6.473763 1.686921 -0.516368 C 9.789254 7.629231 2.569683 0.115912 C 8.792345 7.890171 3.692785 -0.502000 C 7.873088 5.151607 7.181508 0.577864 C 5.844965 5.379384 3.144082 -0.222969 C 6.642285 5.809630 6.552691 -0.070226 C 5.535185 6.403073 2.250740 0.044811 C 4.975918 5.108844 4.184048 0.118947 C 5.332477 4.141882 5.290523 -0.126953 C 3.779419 5.806140 4.227884 -0.214831 C 3.537209 6.811502 3.314891 0.064208 C 5.900060 6.951135 8.665877 -0.514480 C 6.324189 7.137895 7.223832 0.113272 C 5.327279 7.980060 6.436300 -0.503280 C 4.407919 12.370664 7.063604 0.578206 C 2.379796 8.760263 8.885056 -0.220575 C 3.177116 11.497082 6.808148 -0.071523 C 2.070016 7.474761 8.445187 0.043126 C 1.510749 9.796170 8.599368 0.118720 C 1.867308 11.237887 8.883544 -0.124936 C 0.314250 9.485485 7.973574 -0.213635 C 0.072039 8.192129 7.559402 0.063147 C 2.434891 12.756402 4.762983 -0.514338 C 2.859019 11.414174 5.322266 0.114887 C 1.862110 10.311069 4.986696 -0.504927 C 6.140504 0.068071 14.245112 0.574319 C 4.112381 -3.314553 12.029139 -0.220029 C 4.909700 -0.147488 13.360839 -0.068069 C 3.802601 -3.576366 10.695927 0.045947 C 3.243334 -2.549186 12.783416 0.118073 C 3.599892 -2.074432 14.174068 -0.126730 C 2.046835 -2.162575 12.201458 -0.215394 C 1.804624 -2.450570 10.874293 0.063756 C 4.167476 2.253337 13.428860 -0.516368 C 4.591604 1.097869 12.546098 0.115912 C 3.594695 0.836929 11.422996 -0.502000 C 2.675438 3.575493 7.934273 0.577864 C 0.647315 3.347716 11.971699 -0.222969 C 1.444635 2.917470 8.563090 -0.070226 C 0.337535 2.324027 12.865041 0.044812 C 10.173568 3.618256 10.931733 0.118949 C 0.134827 4.585218 9.825258 -0.126953 C 8.977069 2.920960 10.887897 -0.214831 C 8.734859 1.915598 11.800890 0.064208 C 0.702410 1.775965 6.449904 -0.514481 C 1.126539 1.589205 7.891949 0.113272 C 0.129629 0.747040 8.679481 -0.503280 C 9.605569 -3.643564 8.052177 0.578206 C 7.577446 -0.033163 6.230725 -0.220575 C 8.374766 -2.769982 8.307633 -0.071523 C 7.267666 1.252339 6.670594 0.043126 C 6.708399 -1.069070 6.516413 0.118719 C 7.064958 -2.510787 6.232237 -0.124936 C 5.511900 -0.758385 7.142207 -0.213634 C 5.269689 0.534971 7.556379 0.063147 C 7.632541 -4.029302 10.352798 -0.514338 C 8.056669 -2.687074 9.793515 0.114887 C 7.059760 -1.583969 10.129085 -0.504927 N 7.877558 11.861002 4.983673 -0.201402 N 8.963867 9.332761 0.906947 -0.301878 N 4.412493 7.112587 2.352016 -0.202312 N 5.498802 4.846159 6.579899 -0.301582 N 0.947324 7.207712 7.780092 -0.200644 N 2.033633 12.002381 7.628935 -0.302048 N 2.679908 -3.133902 10.132108 -0.201403 N 3.766217 -0.605661 14.208834 -0.301879 N 9.610143 1.614514 12.763765 -0.202311 N 0.301152 3.880941 8.535882 -0.301581 N 6.144974 1.519388 7.335689 -0.200645 N 7.231283 -3.275281 7.486846 -0.302048 O 2.003174 8.452196 1.500997 -0.538411 O 0.842019 -0.021818 14.730329 -0.522728 O 8.933409 5.800903 7.045466 -0.539886 O 7.772254 4.040647 7.769511 -0.524552 O 5.468240 11.928200 6.569318 -0.538647 O 4.307085 -4.018830 7.731722 -0.524448 O 7.200824 0.274904 13.614784 -0.538411 O 6.039669 8.748918 0.385452 -0.522728 O 3.735759 2.926197 8.070315 -0.539886 O 2.574604 4.686453 7.346270 -0.524552 O 0.270590 -3.201100 8.546463 -0.538647 O 9.504735 12.745930 7.384059 -0.524448 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 9.195578 0.039970 14.037421 0.368638 171.647201 0.40086069E+04 0.15618174E+06 25.638039 21.124843 -0.016428 1.714098 0.999795 66.243633 208.080023 0.376569 0.417470 -1.118288 -0.022723 0.270343 0.105700 0.291160 -0.027904 0.079519 -0.212657 0.739580 0.140757 -0.479223 0.103673 0.375550 31.880606 38.636198 -0.253322 2.861192 17.152818 -4.038558 39.852803 0.435667 2 Zn 5.730513 3.409678 8.062455 0.369255 171.287776 0.39972231E+04 0.15561542E+06 25.596691 21.089589 -0.011594 1.715769 0.999805 66.173478 207.724937 0.377053 0.417262 -1.118514 -0.022707 -0.042165 -0.285707 0.289693 0.083347 -0.015007 -0.084614 0.227798 -1.390459 -0.475563 0.100674 0.374890 31.831000 38.597587 2.616315 -1.212443 37.601502 -7.791852 19.293911 0.435004 3 Zn 2.265344 -3.449648 8.131686 0.367872 171.574686 0.40064160E+04 0.15606837E+06 25.625566 21.114708 -0.017002 1.714017 0.999819 66.240526 208.022518 0.376792 0.417297 -1.118451 -0.023053 -0.226225 0.179963 0.289993 -0.055314 -0.064239 0.293694 0.590022 -0.296906 -0.474966 0.101007 0.373959 31.866571 38.627307 -2.358646 -1.658381 30.655549 11.844891 26.316857 0.435350 4 Zn 3.997928 8.687130 1.078360 0.368641 171.645844 0.40085669E+04 0.15617979E+06 25.637920 21.124749 -0.016430 1.714099 0.999795 66.243294 208.078676 0.376569 0.417470 -1.118288 -0.022723 -0.270332 -0.105697 0.291149 0.027904 -0.079519 -0.212651 0.739561 0.140746 -0.479210 0.103668 0.375542 31.880457 38.636000 0.253317 -2.861171 17.152747 -4.038544 39.852623 0.435657 5 Zn 0.532863 5.317422 7.053326 0.369254 171.288256 0.39972369E+04 0.15561610E+06 25.596735 21.089623 -0.011595 1.715768 0.999805 66.173590 207.725400 0.377053 0.417262 -1.118514 -0.022707 0.042166 0.285711 0.289697 -0.083347 0.015007 -0.084615 0.227799 -1.390473 -0.475568 0.100676 0.374893 31.831057 38.597664 -2.616324 1.212446 37.601565 -7.791865 19.293941 0.435007 6 Zn 7.462994 12.176748 6.984095 0.367872 171.574645 0.40064149E+04 0.15606832E+06 25.625562 21.114705 -0.017001 1.714017 0.999819 66.240517 208.022479 0.376792 0.417297 -1.118451 -0.023053 0.226225 -0.179963 0.289993 0.055314 0.064239 0.293694 0.590022 -0.296906 -0.474965 0.101007 0.373959 31.866565 38.627301 2.358645 1.658380 30.655546 11.844888 26.316849 0.435350 7 H 8.201892 8.952259 1.224378 0.261629 0.591141 0.40700350E+01 0.35035217E+02 1.343851 1.324892 -1.305601 2.330395 0.996592 3.201914 9.487834 0.439952 1.617313 -0.644010 -0.026131 -0.013161 0.014911 0.032839 0.000595 -0.003616 -0.010600 -0.007838 -0.025655 -0.014305 0.000632 0.013673 1.374748 1.573058 0.121936 -0.017687 1.281106 -0.060719 1.270080 -0.000988 8 H 10.090718 12.377646 2.710260 0.121450 1.223088 0.94746782E+01 0.96581523E+02 1.874613 1.794976 -0.975246 2.418745 0.998541 3.439362 9.662942 0.471186 1.275217 -0.712876 0.026754 0.012545 -0.014148 0.032761 0.011045 -0.003870 0.004383 0.008466 0.023488 -0.017095 0.007613 0.009482 1.875559 2.196796 0.286635 -0.231290 1.615578 -0.005937 1.814302 0.000390 9 H 10.317335 9.595446 2.383759 0.087024 1.071793 0.86905061E+01 0.88327300E+02 1.811945 1.782461 -1.309348 2.233318 0.992435 4.090420 12.196030 0.439572 1.370965 -0.687152 0.005196 0.024035 0.025160 0.035181 0.003332 0.007350 -0.003193 -0.005857 0.011400 -0.010749 0.002534 0.008215 1.852506 1.674300 0.001565 0.097248 1.907848 0.390110 1.975370 0.001379 10 H 9.596941 12.799165 4.930768 0.083537 1.273487 0.91586083E+01 0.93568270E+02 1.978682 1.794795 -1.155122 2.311845 0.995930 3.862637 11.251229 0.454544 1.318959 -0.699357 0.031354 0.019228 0.023496 0.043645 0.012614 -0.004679 0.005994 0.019873 0.003875 -0.019387 0.003774 0.015613 2.111383 2.203932 0.365571 0.488346 1.919840 0.588114 2.210376 0.003671 11 H 8.096899 11.062472 0.323478 0.122534 1.189313 0.91381329E+01 0.92519241E+02 1.866831 1.775787 -0.776415 2.516434 0.998829 3.432912 9.682576 0.467494 1.294064 -0.708678 -0.028994 0.008436 -0.021577 0.037113 -0.005194 0.008492 -0.005445 -0.004552 -0.014466 -0.011309 -0.001792 0.013100 1.938811 2.026104 -0.133994 0.519515 1.510078 -0.121617 2.280250 0.001683 12 H 9.621890 11.227414 0.657536 0.109023 1.182119 0.94728854E+01 0.97078919E+02 1.870451 1.815995 -0.929922 2.434716 0.996762 3.613608 10.359809 0.457810 1.305505 -0.704907 0.027945 0.012621 -0.006775 0.031403 -0.000550 -0.001104 0.002134 -0.005833 -0.030018 -0.010342 0.002098 0.008245 1.905214 2.111036 0.232863 -0.351102 1.620192 -0.098022 1.984413 0.000600 13 H 6.606213 10.438484 2.410967 0.103776 1.448091 0.11375621E+02 0.12435784E+03 2.237567 2.060809 -1.770081 2.022875 0.989250 4.560596 14.361070 0.400200 1.400011 -0.679769 -0.004047 -0.018621 -0.017026 0.025554 0.016215 -0.014931 0.006386 -0.035058 0.071014 -0.039862 0.012028 0.027833 2.353747 2.479227 0.445498 0.514745 2.029413 0.572172 2.552600 0.018041 14 H 6.209113 10.885312 4.629964 0.093013 1.122155 0.78672902E+01 0.78227168E+02 1.891474 1.717078 -1.232795 2.285277 0.994648 3.931730 11.707959 0.438316 1.405355 -0.680888 -0.036092 -0.014991 0.017748 0.042923 0.013566 -0.004013 0.002553 0.007021 -0.012732 -0.013970 -0.002297 0.016266 2.004021 2.532555 0.213404 -0.615946 1.590048 0.006399 1.889459 0.002836 15 H 8.693589 6.773102 1.068686 0.129167 1.456539 0.12305174E+02 0.13680118E+03 2.252208 2.144687 -1.571617 2.118956 0.992445 4.381405 13.785803 0.393036 1.401753 -0.681476 -0.010585 0.012497 0.009487 0.018927 -0.001638 0.004466 -0.006861 -0.000357 -0.099108 -0.034315 0.014894 0.019421 2.301821 2.564933 -0.253023 0.606935 1.937636 -0.303422 2.402893 0.013774 16 H 9.007527 5.768613 2.231089 0.154078 1.151975 0.87053061E+01 0.87530454E+02 1.871537 1.768789 -0.787096 2.517360 0.999661 3.367379 9.627905 0.451993 1.347719 -0.697862 -0.005746 -0.002400 0.009588 0.011433 0.006655 -0.005519 0.006974 0.001638 -0.006793 -0.012957 0.005064 0.007893 1.909063 1.750835 0.356178 -0.336919 2.039554 -0.487418 1.936799 0.002637 17 H 10.125022 6.147369 1.200193 0.150990 1.352511 0.10820103E+02 0.11513634E+03 2.103439 1.987634 -1.011924 2.405813 0.997986 3.613004 10.706764 0.420390 1.369218 -0.693517 0.018055 -0.001332 0.001141 0.018140 -0.000408 -0.008129 0.003370 0.011630 -0.055666 -0.020837 0.003784 0.017053 2.152905 2.613317 -0.313675 -0.629419 1.771156 0.223062 2.074242 0.004197 18 H 0.231815 7.356945 2.998971 0.060127 1.191365 0.96256628E+01 0.99559136E+02 1.890986 1.836800 -1.014615 2.369754 0.994066 4.010075 11.748554 0.450538 1.314390 -0.700042 0.032088 -0.013100 0.016578 0.038420 -0.001738 0.003335 0.014519 0.016910 -0.012914 -0.020265 0.008607 0.011657 1.939015 2.446299 -0.181759 0.317447 1.554016 -0.126825 1.816731 0.005908 19 H 9.120836 8.597066 4.255092 0.154818 0.842390 0.62159369E+01 0.57746321E+02 1.526416 1.499227 -0.760142 2.532255 0.999522 3.300613 9.223186 0.486216 1.355999 -0.693254 0.009995 0.011371 0.006246 0.016377 0.005283 -0.000557 0.004099 0.002742 -0.001316 -0.007227 0.000807 0.006419 1.536611 1.386191 0.200073 0.140652 1.624319 0.290428 1.599323 -0.000184 20 H 8.682155 7.092514 4.215791 0.149432 1.031941 0.76859525E+01 0.76011160E+02 1.804886 1.707920 -1.231131 2.303704 0.994818 3.740306 11.122778 0.435169 1.423208 -0.678463 -0.000816 -0.009515 0.005386 0.010965 0.007278 -0.008996 0.002468 -0.004728 0.020611 -0.014713 0.003042 0.011671 1.871950 1.547594 0.214935 -0.201207 2.047905 -0.597433 2.020350 0.004416 21 H 7.947207 8.145875 3.319426 0.145864 0.878124 0.66487224E+01 0.63267578E+02 1.603820 1.577011 -1.050831 2.386428 0.996739 3.584801 10.378794 0.458882 1.402692 -0.682495 -0.009139 0.002282 -0.011726 0.015041 -0.003692 0.002616 -0.000031 0.011317 0.019542 -0.010045 0.002084 0.007962 1.624089 1.969616 -0.147825 0.208651 1.393292 -0.113580 1.509360 -0.000555 22 H 4.736826 5.311313 6.750708 0.261232 0.596190 0.41170829E+01 0.35557001E+02 1.352998 1.333580 -1.321438 2.321933 0.996342 3.226479 9.589409 0.437815 1.619867 -0.643488 -0.026213 0.019887 0.004052 0.033152 -0.003213 0.001256 0.012602 -0.004607 -0.016191 -0.014378 0.000645 0.013733 1.384353 1.585375 -0.077359 -0.097955 1.334206 0.035506 1.233477 -0.000972 23 H 6.625652 4.885431 3.041295 0.123652 1.217840 0.94268175E+01 0.95992891E+02 1.870996 1.791849 -0.987011 2.414800 0.998425 3.431532 9.642720 0.470938 1.277229 -0.712440 0.026328 -0.018491 -0.003892 0.032407 -0.008411 -0.007189 -0.009218 0.000376 -0.000851 -0.016584 0.007192 0.009392 1.871842 2.191743 -0.342267 -0.132042 1.766563 -0.082976 1.657219 0.000361 24 H 6.852270 5.993772 5.614001 0.087731 1.064381 0.86068870E+01 0.87197718E+02 1.798136 1.769602 -1.275888 2.255632 0.993166 4.062598 12.062705 0.443109 1.364383 -0.688520 0.005613 0.009969 -0.033478 0.035379 0.004427 -0.006366 0.000472 -0.010510 -0.003247 -0.010436 0.002545 0.007891 1.837992 1.662649 0.082553 -0.049373 1.609540 -0.221044 2.241789 0.001358 25 H 6.131876 6.597688 1.565995 0.084584 1.273565 0.91627302E+01 0.93677304E+02 1.983953 1.799151 -1.169831 2.306685 0.995733 3.865913 11.286975 0.452226 1.324773 -0.698168 0.031151 0.011034 -0.028130 0.043399 -0.010530 -0.008317 -0.007824 0.016032 -0.007343 -0.019093 0.003496 0.015597 2.117319 2.209910 0.241126 -0.563146 1.632477 -0.421736 2.509569 0.003656 26 H 4.631834 3.476004 5.373660 0.121309 1.192974 0.91729415E+01 0.92963519E+02 1.871128 1.779528 -0.777838 2.515638 0.998788 3.438588 9.704588 0.466842 1.294590 -0.708579 -0.029486 -0.023064 0.003265 0.037577 0.010029 0.000250 0.006792 -0.002205 -0.007931 -0.011301 -0.001928 0.013229 1.943515 2.031018 0.519134 -0.144355 2.198800 -0.273814 1.600727 0.001697 27 H 6.156824 3.682836 5.063787 0.110781 1.182150 0.94755693E+01 0.97145658E+02 1.873275 1.818480 -0.939047 2.431845 0.996482 3.612591 10.370264 0.456505 1.308708 -0.704240 0.027216 -0.011753 -0.007433 0.030563 -0.000734 0.000994 0.006766 0.009570 0.015887 -0.010448 0.002164 0.008284 1.908178 2.114716 -0.421616 -0.026388 1.981174 -0.108904 1.628644 0.000539 28 H 3.141148 5.595817 4.870305 0.103576 1.445655 0.11349465E+02 0.12398567E+03 2.234296 2.057854 -1.766964 2.024403 0.989254 4.553782 14.329026 0.400705 1.399217 -0.679946 -0.004708 -0.005684 0.024304 0.025400 -0.020456 -0.006243 -0.010995 -0.042800 0.046457 -0.039169 0.011495 0.027674 2.350198 2.475508 0.222758 -0.642186 1.923378 -0.511550 2.651707 0.017823 29 H 2.744047 7.294110 3.373842 0.092537 1.120467 0.78524819E+01 0.78023372E+02 1.887846 1.714222 -1.225147 2.288815 0.994762 3.925054 11.674173 0.439268 1.403326 -0.681307 -0.036475 0.023318 0.003971 0.043473 -0.009864 -0.009697 -0.000486 0.011337 0.000960 -0.013935 -0.001872 0.015807 1.999858 2.526536 -0.637908 0.122603 1.805541 -0.132307 1.667497 0.002806 30 H 5.228524 6.266058 8.715759 0.128055 1.457610 0.12312209E+02 0.13684665E+03 2.249831 2.142568 -1.561739 2.122516 0.992165 4.379116 13.759769 0.394134 1.398185 -0.682171 -0.011441 0.001757 -0.015343 0.019220 0.004557 -0.000984 0.024620 0.030396 -0.004438 -0.033786 0.014810 0.018976 2.299299 2.562650 0.651496 -0.084191 2.545689 -0.049721 1.789557 0.013721 31 H 5.542462 7.774973 9.004471 0.154306 1.144615 0.86312467E+01 0.86547609E+02 1.858700 1.757401 -0.775120 2.522643 0.999699 3.354114 9.557671 0.455224 1.341836 -0.699053 -0.005763 0.009565 -0.002679 0.011484 -0.008029 -0.002912 -0.002346 0.009172 0.017143 -0.012767 0.005066 0.007701 1.895660 1.738836 -0.464957 -0.138431 2.366617 0.285201 1.581525 0.002526 32 H 6.659957 6.692813 9.191906 0.150942 1.350475 0.10801433E+02 0.11491504E+03 2.104378 1.988497 -1.035155 2.397522 0.997905 3.606412 10.694376 0.419383 1.372777 -0.692904 0.018193 0.001566 0.000217 0.018262 -0.006691 0.004552 0.007738 0.030798 0.003437 -0.020706 0.003877 0.016829 2.153802 2.614373 -0.387909 0.587191 1.805524 -0.242829 2.041510 0.004117 33 H 7.162050 7.645812 7.244994 0.061185 1.189522 0.96043202E+01 0.99262437E+02 1.887280 1.833328 -1.007532 2.372725 0.994148 4.003704 11.717366 0.451589 1.312336 -0.700463 0.031825 0.021172 0.003296 0.038366 0.003583 -0.000242 -0.007692 0.027989 0.020907 -0.020071 0.008551 0.011519 1.935098 2.440542 0.364736 -0.001268 1.857428 -0.050260 1.507325 0.005801 34 H 5.655771 8.113585 5.542957 0.155793 0.839712 0.61917594E+01 0.57473100E+02 1.524129 1.497110 -0.759369 2.533524 0.999590 3.295126 9.207836 0.486106 1.357453 -0.692979 0.009936 -0.000305 -0.012805 0.016210 -0.003118 -0.004271 -0.002357 0.005637 0.007302 -0.007151 0.000828 0.006323 1.534277 1.384295 0.021755 -0.242899 1.352327 -0.134079 1.866207 -0.000198 35 H 5.217089 8.831825 6.865588 0.150421 1.031792 0.76837474E+01 0.75976058E+02 1.803809 1.706924 -1.224342 2.306743 0.994797 3.737703 11.110318 0.435628 1.421957 -0.678682 -0.000649 0.008879 0.005447 0.010437 -0.011494 -0.001708 -0.004571 -0.008963 0.009256 -0.014786 0.003013 0.011773 1.870861 1.546886 -0.281445 -0.085402 2.543018 0.310142 1.522679 0.004402 36 H 4.482142 7.528869 6.401533 0.145887 0.877765 0.66464394E+01 0.63247706E+02 1.604141 1.577352 -1.049186 2.386921 0.996654 3.585968 10.386231 0.458512 1.403781 -0.682284 -0.009208 -0.011550 0.004101 0.015330 0.004011 0.001949 -0.006903 -0.000356 -0.015368 -0.010252 0.002223 0.008029 1.624414 1.969666 0.254330 0.023769 1.579286 0.006522 1.324290 -0.000526 37 H 1.271657 11.917728 7.140695 0.260937 0.595204 0.41058586E+01 0.35418653E+02 1.349060 1.329835 -1.307620 2.327993 0.996519 3.216231 9.538215 0.439598 1.615187 -0.644266 -0.026307 -0.006393 -0.019248 0.033218 0.002742 0.002398 -0.001861 0.014481 0.040270 -0.014638 0.000717 0.013921 1.380230 1.580003 -0.045902 0.115223 1.224578 0.025689 1.336110 -0.000973 38 H 3.160483 8.918223 9.364226 0.122308 1.213838 0.93808684E+01 0.95344043E+02 1.861146 1.782890 -0.970879 2.420732 0.998566 3.426098 9.597159 0.474262 1.270684 -0.713837 0.026751 0.006150 0.017843 0.032738 -0.002041 0.011231 0.004647 -0.007195 -0.023527 -0.016732 0.007377 0.009355 1.861888 2.179118 0.056485 0.359553 1.747302 0.088108 1.659244 0.000315 39 H 3.387101 10.592081 7.118021 0.087823 1.069234 0.86582233E+01 0.87857012E+02 1.803865 1.774983 -1.281796 2.252165 0.993074 4.074995 12.113024 0.442351 1.364555 -0.688430 0.005284 -0.033996 0.007984 0.035319 -0.008097 -0.000652 0.002843 -0.004717 0.013566 -0.010788 0.002625 0.008164 1.844008 1.667566 -0.084389 -0.047111 2.283699 -0.164174 1.580759 0.001374 40 H 2.666706 6.784448 8.619018 0.085161 1.267401 0.91084845E+01 0.92964377E+02 1.976046 1.792679 -1.157279 2.312594 0.995990 3.854048 11.234788 0.453571 1.323093 -0.698541 0.030765 -0.029660 0.004873 0.043010 -0.002133 0.013342 0.002073 0.005749 -0.037821 -0.019281 0.003681 0.015599 2.108368 2.200467 -0.604266 0.072182 2.642951 -0.167923 1.481686 0.003568 41 H 1.166665 11.642824 9.418643 0.122387 1.194337 0.91872247E+01 0.93171332E+02 1.874929 1.782762 -0.786198 2.512535 0.998708 3.440115 9.721328 0.465559 1.297280 -0.708008 -0.029274 0.014134 0.018250 0.037280 -0.004802 -0.008579 -0.001163 0.007208 0.020842 -0.011136 -0.001794 0.012930 1.947675 2.036101 -0.386152 -0.378989 1.991342 0.397141 1.815582 0.001664 42 H 2.691655 11.271050 9.394458 0.108962 1.187341 0.95300939E+01 0.97869195E+02 1.881189 1.825705 -0.950279 2.426938 0.996384 3.621294 10.412434 0.454739 1.311582 -0.703679 0.027475 -0.000485 0.013599 0.030659 0.001293 0.000436 -0.008852 0.006195 0.004888 -0.010549 0.002385 0.008164 1.916465 2.124687 0.189530 0.381154 1.818473 0.208512 1.806236 0.000596 43 H 10.071278 10.146999 7.834509 0.103533 1.444437 0.11338793E+02 0.12385161E+03 2.234073 2.057711 -1.770459 2.023209 0.989218 4.552516 14.328434 0.400441 1.400339 -0.679746 -0.004691 0.024081 -0.007162 0.025558 0.004899 0.020699 0.004673 -0.053208 0.013664 -0.038863 0.011378 0.027485 2.349928 2.475183 -0.667386 0.128165 2.912256 -0.059544 1.662344 0.017829 44 H 9.674178 8.001878 7.111975 0.093040 1.118301 0.78346530E+01 0.77802810E+02 1.885580 1.712423 -1.227646 2.287942 0.994763 3.920804 11.658679 0.439437 1.403569 -0.681270 -0.036266 -0.007839 -0.022060 0.043166 -0.003300 0.013367 -0.002174 0.006993 -0.013620 -0.013713 -0.002140 0.015853 1.997277 2.522740 0.424295 0.490183 1.814427 0.125689 1.654663 0.002769 45 H 1.763355 13.142140 5.331336 0.128083 1.469913 0.12442977E+02 0.13871238E+03 2.265149 2.155859 -1.583171 2.112990 0.992293 4.400798 13.863672 0.392254 1.400708 -0.681634 -0.011170 -0.014681 0.006335 0.019505 -0.003324 -0.003135 -0.018141 0.042397 0.029805 -0.034070 0.015363 0.018707 2.315544 2.582026 -0.402996 -0.528348 2.034106 0.356259 2.330498 0.013821 46 H 2.077293 12.637714 3.880221 0.154052 1.155504 0.87341085E+01 0.87869753E+02 1.872848 1.769536 -0.775388 2.521259 0.999683 3.372903 9.638236 0.452849 1.344410 -0.698472 -0.006129 -0.006766 -0.006807 0.011388 0.001379 0.008806 -0.004435 -0.002662 -0.019881 -0.013256 0.005200 0.008056 1.910689 1.751936 0.114276 0.478284 1.541004 0.200430 2.439127 0.002698 47 H 3.194788 13.341118 4.723682 0.150292 1.361178 0.10907917E+02 0.11637085E+03 2.118520 2.000584 -1.042664 2.393721 0.997835 3.621022 10.764101 0.417254 1.375952 -0.692278 0.018294 -0.000365 -0.001428 0.018353 0.007197 0.003683 -0.011487 0.024636 -0.015793 -0.020917 0.004000 0.016916 2.168926 2.635398 0.710450 0.043213 2.207710 0.019655 1.663671 0.004204 48 H 3.696881 11.178542 4.871816 0.060782 1.195998 0.96751548E+01 0.10022937E+03 1.897808 1.842934 -1.023591 2.365445 0.993930 4.022333 11.805302 0.449134 1.316415 -0.699564 0.031657 -0.007296 -0.019012 0.037641 -0.002439 -0.003102 -0.006550 0.003083 -0.055688 -0.020514 0.008338 0.012176 1.946337 2.456682 -0.185460 -0.318287 1.646723 0.178417 1.735605 0.006025 49 H 2.190602 9.470649 5.317732 0.156926 0.836593 0.61640037E+01 0.57159099E+02 1.521248 1.494543 -0.762314 2.532929 0.999543 3.289238 9.190982 0.486070 1.358892 -0.692700 0.009839 -0.010203 0.006438 0.015568 -0.002084 0.004763 -0.001867 -0.001273 -0.013906 -0.007237 0.000835 0.006402 1.531297 1.381948 -0.220104 0.102113 1.849577 -0.154605 1.362367 -0.000179 50 H 1.751920 10.256961 4.034402 0.151030 1.029157 0.76585669E+01 0.75633661E+02 1.797504 1.701646 -1.203014 2.315349 0.994962 3.728563 11.061353 0.437438 1.417823 -0.679457 -0.000660 0.000250 -0.010370 0.010394 0.004200 0.010761 0.002345 -0.012675 -0.003175 -0.014612 0.002854 0.011757 1.863953 1.542375 0.066457 0.284794 1.504852 0.285055 2.544633 0.004410 51 H 1.016972 10.506556 5.394822 0.145071 0.876600 0.66344849E+01 0.63093074E+02 1.601665 1.575172 -1.058740 2.383086 0.996776 3.580562 10.360528 0.459252 1.402427 -0.682583 -0.009222 0.008920 0.007791 0.015010 -0.000614 -0.004640 0.007051 -0.000378 -0.015754 -0.010448 0.001987 0.008461 1.621824 1.965998 -0.105914 -0.230999 1.380662 0.106650 1.518813 -0.000532 52 H 3.004242 -0.225159 13.891403 0.261629 0.591141 0.40700350E+01 0.35035217E+02 1.343851 1.324892 -1.305601 2.330395 0.996592 3.201914 9.487834 0.439952 1.617313 -0.644010 -0.026131 0.013161 -0.014911 0.032839 -0.000595 0.003616 -0.010600 -0.007838 -0.025655 -0.014305 0.000632 0.013673 1.374748 1.573058 -0.121936 0.017687 1.281106 -0.060719 1.270080 -0.000988 53 H 4.893068 -3.650546 12.405521 0.121451 1.223091 0.94747124E+01 0.96581982E+02 1.874618 1.794981 -0.975247 2.418744 0.998541 3.439366 9.662967 0.471185 1.275219 -0.712875 0.026754 -0.012545 0.014148 0.032761 -0.011045 0.003870 0.004383 0.008466 0.023488 -0.017095 0.007613 0.009482 1.875564 2.196803 -0.286637 0.231291 1.615582 -0.005937 1.814307 0.000390 54 H 5.119685 -0.868346 12.732022 0.087024 1.071793 0.86905015E+01 0.88327248E+02 1.811945 1.782461 -1.309348 2.233318 0.992435 4.090420 12.196032 0.439572 1.370966 -0.687152 0.005196 -0.024035 -0.025160 0.035181 -0.003332 -0.007350 -0.003193 -0.005857 0.011400 -0.010749 0.002534 0.008215 1.852506 1.674300 -0.001565 -0.097248 1.907848 0.390110 1.975370 0.001379 55 H 4.399291 -4.072065 10.185013 0.083537 1.273486 0.91586012E+01 0.93568186E+02 1.978681 1.794794 -1.155121 2.311845 0.995930 3.862636 11.251228 0.454544 1.318960 -0.699356 0.031354 -0.019228 -0.023496 0.043645 -0.012614 0.004679 0.005994 0.019873 0.003875 -0.019387 0.003774 0.015613 2.111382 2.203931 -0.365571 -0.488346 1.919840 0.588114 2.210376 0.003671 56 H 2.899249 -2.335372 14.792303 0.122535 1.189313 0.91381299E+01 0.92519207E+02 1.866830 1.775787 -0.776415 2.516434 0.998829 3.432912 9.682577 0.467494 1.294064 -0.708678 -0.028994 -0.008436 0.021577 0.037113 0.005194 -0.008492 -0.005445 -0.004552 -0.014466 -0.011309 -0.001792 0.013100 1.938810 2.026104 0.133994 -0.519514 1.510078 -0.121617 2.280249 0.001683 57 H 4.424240 -2.500314 14.458245 0.109023 1.182120 0.94728944E+01 0.97079046E+02 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0.41058584E+01 0.35418650E+02 1.349060 1.329835 -1.307620 2.327993 0.996519 3.216231 9.538214 0.439598 1.615186 -0.644267 -0.026307 0.006393 0.019248 0.033218 -0.002742 -0.002398 -0.001861 0.014481 0.040270 -0.014638 0.000717 0.013921 1.380230 1.580003 0.045902 -0.115222 1.224578 0.025689 1.336110 -0.000973 83 H 8.358133 -0.191123 5.751555 0.122308 1.213838 0.93808639E+01 0.95343988E+02 1.861146 1.782890 -0.970880 2.420731 0.998566 3.426098 9.597159 0.474262 1.270684 -0.713837 0.026751 -0.006150 -0.017843 0.032738 0.002041 -0.011231 0.004647 -0.007195 -0.023527 -0.016732 0.007377 0.009355 1.861888 2.179117 -0.056485 -0.359553 1.747302 0.088108 1.659244 0.000315 84 H 8.584751 -1.864981 7.997760 0.087823 1.069234 0.86582251E+01 0.87857031E+02 1.803864 1.774983 -1.281796 2.252165 0.993074 4.074995 12.113022 0.442352 1.364555 -0.688431 0.005284 0.033996 -0.007984 0.035319 0.008097 0.000652 0.002843 -0.004717 0.013566 -0.010788 0.002625 0.008164 1.844008 1.667566 0.084389 0.047111 2.283698 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-1.388614 -2.096910 17.716250 1.748066 5.910316 0.032291 159 C 5.269689 0.534971 7.556379 0.063147 30.717913 0.36519334E+03 0.83108847E+04 8.854221 6.568972 0.013590 2.009845 0.999339 27.559458 80.817614 0.607405 0.443102 -1.036284 0.047881 0.037450 -0.017675 0.063305 -0.021030 -0.008793 -0.024321 0.034665 0.050058 -0.046160 0.018357 0.027803 10.672323 10.192378 -0.963278 -2.349701 16.221661 0.880487 5.602931 0.044134 160 C 7.632541 -4.029302 10.352798 -0.514338 25.289936 0.43561514E+03 0.10397205E+05 7.430180 6.784460 -0.068853 1.930153 0.996809 34.020878 103.364089 0.647640 0.396240 -1.061868 0.017477 0.086916 -0.023839 0.091805 -0.008953 -0.013318 -0.064380 0.052751 -0.067825 -0.085368 0.038736 0.046632 7.608545 7.741894 -0.025190 -0.588748 7.718813 0.204305 7.364928 0.020621 161 C 8.056669 -2.687074 9.793515 0.114887 22.828430 0.37137644E+03 0.84727549E+04 7.355613 6.667481 -0.273547 1.953173 0.998811 26.154875 76.370143 0.598074 0.448891 -1.034681 -0.079758 -0.017528 0.001272 0.081671 -0.006128 -0.015652 -0.012463 -0.032078 -0.040278 -0.030558 0.003880 0.026678 7.952503 7.758963 -0.960359 -1.325507 8.217116 1.270666 7.881431 0.005415 162 C 7.059760 -1.583969 10.129085 -0.504927 27.346884 0.47147181E+03 0.11340376E+05 7.718313 7.018796 0.181415 2.017484 0.997172 32.538940 95.416291 0.649881 0.391833 -1.077743 0.046359 -0.057752 -0.017805 0.076168 -0.017073 -0.019491 0.017614 -0.045569 -0.117818 -0.048844 -0.005044 0.053888 8.338878 8.190903 -1.571386 -1.396760 8.582401 1.833349 8.243330 0.004944 163 N 7.877558 11.861002 4.983673 -0.201402 37.203694 0.51425502E+03 0.12483903E+05 9.510367 7.473163 -0.283780 1.943479 0.996894 28.112194 79.501473 0.619545 0.407251 -1.080826 0.024113 -0.020449 -0.130492 0.134267 0.033368 0.009755 0.027955 0.080757 -0.152918 -0.066678 -0.013934 0.080612 11.179385 12.029814 2.308670 -0.887159 8.659485 4.410983 12.848857 0.066102 164 N 8.963867 9.332761 0.906947 -0.301878 29.390262 0.49466007E+03 0.12022147E+05 8.649528 7.704823 -0.733304 1.793863 0.996938 29.545287 86.624782 0.559991 0.450039 -1.042767 0.065631 0.095190 0.074542 0.137568 -0.029011 0.038545 -0.063817 -0.025703 -0.240208 -0.110571 0.008340 0.102231 9.673821 10.413243 -2.119865 1.208862 9.037077 -0.243614 9.571143 0.001233 165 N 4.412493 7.112587 2.352016 -0.202312 37.230258 0.51473638E+03 0.12498865E+05 9.514593 7.476429 -0.273010 1.946370 0.996855 28.130506 79.571027 0.619421 0.407225 -1.080812 0.024910 -0.104462 0.082253 0.135271 -0.007771 -0.033708 0.002383 0.131385 0.000172 -0.066182 -0.014161 0.080343 11.183758 12.035209 -1.924741 -1.554945 7.984756 -4.020623 13.531308 0.066736 166 N 5.498802 4.846159 6.579899 -0.301582 29.354380 0.49381249E+03 0.11994072E+05 8.629674 7.686783 -0.730501 1.795463 0.996788 29.513702 86.450319 0.562009 0.448702 -1.043745 0.066274 0.017337 -0.119361 0.137622 0.049232 0.005884 0.089150 0.018998 -0.106487 -0.110586 0.007655 0.102931 9.650638 10.393350 2.096654 1.227004 9.622939 -0.103041 8.935624 0.001161 167 N 0.947324 7.207712 7.780092 -0.200644 37.171274 0.51379104E+03 0.12470212E+05 9.506203 7.471076 -0.283567 1.943251 0.996913 28.100240 79.467966 0.619452 0.407391 -1.080699 0.025218 0.122910 0.049737 0.134969 -0.024992 0.023817 -0.028854 0.084674 -0.143277 -0.065924 -0.014661 0.080586 11.173150 12.021266 -0.384016 2.440462 15.613635 -0.390648 5.884549 0.065450 168 N 2.033633 12.002381 7.628935 -0.302048 29.367558 0.49411040E+03 0.12005222E+05 8.642809 7.698295 -0.735874 1.793337 0.996970 29.537212 86.582853 0.560484 0.449776 -1.042939 0.065033 -0.110929 0.043756 0.135828 -0.017907 -0.045061 -0.025635 0.128800 0.221426 -0.109541 0.007419 0.102121 9.666207 10.406670 0.013125 -2.437075 9.211858 0.351283 9.380093 0.001100 169 N 2.679908 -3.133902 10.132108 -0.201403 37.203710 0.51425523E+03 0.12483910E+05 9.510372 7.473166 -0.283780 1.943478 0.996894 28.112202 79.501516 0.619544 0.407251 -1.080825 0.024113 0.020449 0.130492 0.134267 -0.033368 -0.009755 0.027955 0.080757 -0.152918 -0.066678 -0.013934 0.080612 11.179392 12.029820 -2.308671 0.887159 8.659489 4.410986 12.848866 0.066102 170 N 3.766217 -0.605661 14.208834 -0.301879 29.390286 0.49466056E+03 0.12022162E+05 8.649531 7.704825 -0.733303 1.793864 0.996938 29.545295 86.624803 0.559991 0.450038 -1.042767 0.065630 -0.095190 -0.074542 0.137568 0.029011 -0.038545 -0.063817 -0.025704 -0.240209 -0.110571 0.008340 0.102231 9.673825 10.413248 2.119866 -1.208863 9.037078 -0.243613 9.571148 0.001233 171 N 9.610143 1.614514 12.763765 -0.202311 37.230213 0.51473559E+03 0.12498842E+05 9.514587 7.476425 -0.273012 1.946370 0.996855 28.130488 79.570977 0.619420 0.407226 -1.080812 0.024910 0.104461 -0.082253 0.135271 0.007771 0.033708 0.002383 0.131386 0.000173 -0.066182 -0.014161 0.080343 11.183750 12.035207 1.924741 1.554947 7.984748 -4.020615 13.531295 0.066732 172 N 0.301152 3.880941 8.535882 -0.301581 29.354369 0.49381230E+03 0.11994066E+05 8.629672 7.686781 -0.730501 1.795463 0.996788 29.513696 86.450297 0.562009 0.448702 -1.043745 0.066274 -0.017337 0.119361 0.137622 -0.049232 -0.005884 0.089150 0.018998 -0.106487 -0.110586 0.007655 0.102931 9.650635 10.393347 -2.096654 -1.227003 9.622936 -0.103040 8.935621 0.001161 173 N 6.144974 1.519388 7.335689 -0.200645 37.171307 0.51379158E+03 0.12470228E+05 9.506208 7.471080 -0.283568 1.943250 0.996913 28.100257 79.468023 0.619452 0.407391 -1.080699 0.025218 -0.122910 -0.049737 0.134969 0.024992 -0.023817 -0.028854 0.084674 -0.143278 -0.065924 -0.014662 0.080586 11.173156 12.021271 0.384016 -2.440463 15.613647 -0.390649 5.884552 0.065453 174 N 7.231283 -3.275281 7.486846 -0.302048 29.367559 0.49411040E+03 0.12005222E+05 8.642810 7.698295 -0.735874 1.793337 0.996970 29.537212 86.582852 0.560484 0.449776 -1.042939 0.065033 0.110929 -0.043756 0.135828 0.017907 0.045061 -0.025635 0.128800 0.221427 -0.109541 0.007419 0.102122 9.666207 10.406670 -0.013126 2.437076 9.211859 0.351283 9.380094 0.001100 175 O 2.003174 8.452196 1.500997 -0.538411 51.392009 0.66187211E+03 0.16899298E+05 11.317151 8.191411 -0.302200 1.946682 0.994275 29.002005 80.720182 0.631011 0.380167 -1.113534 0.006566 -0.033151 -0.044599 0.055957 -0.046457 0.033765 -0.029962 0.076585 -0.074505 -0.056936 -0.032308 0.089244 14.487817 25.483223 -3.669523 3.907131 6.780371 -1.244491 11.199856 0.026417 176 O 0.842019 -0.021818 14.730329 -0.522728 41.386348 0.61238885E+03 0.15234642E+05 9.630777 7.754661 0.094513 2.096168 0.992348 27.627191 74.289430 0.668608 0.368239 -1.129842 -0.007210 0.012567 0.016451 0.021922 -0.031102 0.021243 -0.031931 -0.032280 0.118474 -0.054819 -0.012771 0.067590 11.688216 11.557095 -1.612368 0.563366 5.892112 -1.013493 17.615441 0.034187 177 O 8.933409 5.800903 7.045466 -0.539886 51.537043 0.66393595E+03 0.16966429E+05 11.341914 8.206662 -0.310338 1.943805 0.994050 29.039727 80.878822 0.630092 0.380398 -1.113284 0.007168 -0.020620 0.051623 0.056049 0.051496 0.023417 0.014488 0.049519 -0.152665 -0.056348 -0.031694 0.088041 14.523597 25.553993 5.227674 1.228774 11.194963 -1.295826 6.821834 0.026391 178 O 7.772254 4.040647 7.769511 -0.524552 41.473605 0.61391099E+03 0.15282250E+05 9.645348 7.764847 0.096493 2.096128 0.992126 27.657205 74.397993 0.668086 0.368291 -1.129782 -0.008134 0.006735 -0.018715 0.021489 0.032850 0.017333 -0.002146 -0.092191 -0.058558 -0.055134 -0.011354 0.066489 11.708108 11.584809 1.296426 1.117951 15.583806 -4.577025 7.955710 0.034402 179 O 5.468240 11.928200 6.569318 -0.538647 51.431125 0.66241796E+03 0.16917143E+05 11.324821 8.196000 -0.305855 1.945489 0.994191 29.008119 80.753090 0.630679 0.380280 -1.113424 0.006158 0.055522 -0.007351 0.056344 -0.006199 -0.056004 0.015544 0.102180 -0.001517 -0.056773 -0.031693 0.088465 14.500205 25.509322 -1.548726 -5.132985 9.023037 2.538044 8.968254 0.026387 180 O 4.307085 -4.018830 7.731722 -0.524448 41.455909 0.61365637E+03 0.15274456E+05 9.642494 7.763470 0.089247 2.094378 0.992269 27.650050 74.377245 0.668110 0.368314 -1.129756 -0.008118 -0.018880 0.003551 0.020856 -0.002108 -0.036747 0.033625 -0.036018 0.105563 -0.054036 -0.012332 0.066368 11.703718 11.579787 0.320374 -1.679525 13.820163 5.589559 9.711204 0.034346 181 O 7.200824 0.274904 13.614784 -0.538411 51.392130 0.66187381E+03 0.16899355E+05 11.317173 8.191425 -0.302207 1.946680 0.994275 29.002038 80.720345 0.631010 0.380168 -1.113534 0.006566 0.033151 0.044599 0.055957 0.046458 -0.033765 -0.029962 0.076586 -0.074503 -0.056937 -0.032308 0.089245 14.487846 25.483278 3.669531 -3.907134 6.780383 -1.244493 11.199877 0.026417 182 O 6.039669 8.748918 0.385452 -0.522728 41.386279 0.61238764E+03 0.15234602E+05 9.630764 7.754651 0.094519 2.096170 0.992348 27.627169 74.289324 0.668609 0.368239 -1.129842 -0.007210 -0.012566 -0.016452 0.021921 0.031101 -0.021243 -0.031931 -0.032280 0.118474 -0.054819 -0.012771 0.067590 11.688198 11.557075 1.612365 -0.563368 5.892104 -1.013493 17.615416 0.034187 183 O 3.735759 2.926197 8.070315 -0.539886 51.536982 0.66393511E+03 0.16966401E+05 11.341903 8.206655 -0.310335 1.943806 0.994050 29.039711 80.878744 0.630092 0.380398 -1.113284 0.007168 0.020620 -0.051622 0.056049 -0.051496 -0.023416 0.014489 0.049519 -0.152664 -0.056347 -0.031694 0.088041 14.523582 25.553965 -5.227670 -1.228771 11.194953 -1.295825 6.821828 0.026391 184 O 2.574604 4.686453 7.346270 -0.524552 41.473627 0.61391139E+03 0.15282263E+05 9.645353 7.764850 0.096491 2.096127 0.992126 27.657212 74.398028 0.668086 0.368292 -1.129782 -0.008134 -0.006735 0.018715 0.021489 -0.032850 -0.017333 -0.002146 -0.092191 -0.058558 -0.055135 -0.011354 0.066489 11.708115 11.584816 -1.296425 -1.117953 15.583813 -4.577028 7.955715 0.034402 185 O 0.270590 -3.201100 8.546463 -0.538647 51.431108 0.66241771E+03 0.16917135E+05 11.324819 8.195998 -0.305854 1.945490 0.994191 29.008113 80.753070 0.630679 0.380280 -1.113424 0.006158 -0.055522 0.007351 0.056344 0.006199 0.056003 0.015544 0.102180 -0.001517 -0.056772 -0.031693 0.088465 14.500202 25.509319 1.548725 5.132984 9.023035 2.538044 8.968253 0.026387 186 O 9.504735 12.745930 7.384059 -0.524448 41.455896 0.61365614E+03 0.15274449E+05 9.642492 7.763469 0.089248 2.094378 0.992269 27.650045 74.377226 0.668110 0.368314 -1.129756 -0.008118 0.018880 -0.003551 0.020856 0.002108 0.036747 0.033625 -0.036018 0.105563 -0.054036 -0.012332 0.066368 11.703715 11.579784 -0.320374 1.679524 13.820159 5.589557 9.711201 0.034346 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.903748 The total net atomic charge of the unit cell is 0.000006 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= 203858 The rms potential error without charges in kcal/mol is= 1.79615 The rms potential error with partial charges in kcal/mol is= 0.83997 The RRMSE value at monopole order= 0.46765 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.83902 The RRMSE value at monopole order with cloud penetration is= 0.46712 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34717 The RRMSE value at dipole order= 0.19329 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.35019 The RRMSE value at dipole order with cloud penetration= 0.19497 ****************************************************** 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.