192 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 4.885500 0.000000 0.000000 }, { 0.000000 24.086600 0.000000 }, { 0.000000 0.000000 22.202500 }] Zn 2.476460 8.953471 13.921856 0.932732 Zn 2.409040 15.133129 2.820606 0.932731 Zn 2.409040 20.996771 13.921856 0.932733 Zn 2.476460 3.089829 2.820606 0.932729 H 2.006963 8.430310 18.279318 0.120881 H 0.768001 9.413043 18.017329 0.147204 H 3.410079 10.350012 18.683404 0.103349 H 2.135452 11.301433 18.485802 0.118545 H 3.114995 8.249661 1.747337 0.096762 H 3.902049 7.799241 0.426288 0.100413 H 2.233162 6.368497 22.022660 0.139292 H 1.238963 6.970662 0.919183 0.138797 H 4.213744 11.226764 1.241120 0.108155 H 4.162935 12.144464 22.129232 0.107909 H 1.295146 12.337157 1.949380 0.153977 H 1.273650 13.235587 0.630551 0.146926 H 2.878537 15.656290 7.178068 0.120868 H 4.117499 14.673557 6.916079 0.147209 H 1.475421 13.736588 7.582154 0.103348 H 2.750048 12.785167 7.384552 0.118570 H 1.770505 15.836939 12.848587 0.096791 H 0.983451 16.287359 11.527538 0.100418 H 2.652338 17.718103 10.921410 0.139272 H 3.646537 17.115938 12.020434 0.138803 H 0.671756 12.859836 12.342370 0.108134 H 0.722565 11.942136 11.027982 0.107902 H 3.590354 11.749443 13.050630 0.153973 H 3.611850 10.851013 11.731801 0.146930 H 2.878537 20.473610 18.279318 0.120862 H 4.117499 21.456343 18.017329 0.147203 H 1.475421 22.393312 18.683404 0.103343 H 2.750048 23.344733 18.485802 0.118556 H 1.770505 20.292960 1.747337 0.096781 H 0.983451 19.842541 0.426288 0.100426 H 2.652338 18.411797 22.022660 0.139294 H 3.646537 19.013962 0.919183 0.138802 H 0.671756 23.270064 1.241120 0.108133 H 0.722565 0.101164 22.129232 0.107916 H 3.590354 0.293857 1.949380 0.153969 H 3.611850 1.192287 0.630551 0.146938 H 2.006963 3.612990 7.178068 0.120867 H 0.768001 2.630257 6.916079 0.147207 H 3.410079 1.693288 7.582154 0.103352 H 2.135452 0.741867 7.384552 0.118565 H 3.114995 3.793639 12.848587 0.096787 H 3.902049 4.244059 11.527538 0.100414 H 2.233162 5.674803 10.921410 0.139278 H 1.238963 5.072638 12.020434 0.138802 H 4.213744 0.816536 12.342370 0.108138 H 4.162935 23.985436 11.027982 0.107898 H 1.295146 23.792743 13.050630 0.153978 H 1.273650 22.894313 11.731801 0.146926 H 3.646049 17.012366 14.875675 0.158856 H 3.518049 16.865437 16.465374 0.133025 H 4.841042 16.362027 15.719370 0.155077 H 0.955115 19.363218 17.198056 0.154871 H 1.284886 17.797589 17.169193 0.140328 H 4.842996 18.322677 17.892995 0.148695 H 4.055942 18.970606 15.863686 0.285053 H 0.406962 18.496100 15.188730 0.297779 H 1.239451 7.074234 3.774425 0.158856 H 1.367451 7.221163 5.364124 0.133038 H 0.044458 7.724573 4.618120 0.155082 H 3.930385 4.723382 6.096806 0.154868 H 3.600613 6.289011 6.067943 0.140338 H 0.042504 5.763923 6.791745 0.148704 H 0.829558 5.115994 4.762436 0.285051 H 4.478538 5.590500 4.087480 0.297778 H 1.239451 4.969066 14.875675 0.158859 H 1.367451 4.822137 16.465374 0.133041 H 0.044458 4.318727 15.719370 0.155088 H 3.930385 7.319918 17.198056 0.154872 H 3.600613 5.754289 17.169193 0.140344 H 0.042504 6.279377 17.892995 0.148713 H 0.829558 6.927306 15.863686 0.285050 H 4.478538 6.452800 15.188730 0.297778 H 3.646049 19.117534 3.774425 0.158848 H 3.518049 19.264463 5.364124 0.133026 H 4.841042 19.767873 4.618120 0.155075 H 0.955115 16.766682 6.096806 0.154865 H 1.284886 18.332311 6.067943 0.140327 H 4.842996 17.807223 6.791745 0.148695 H 4.055942 17.159294 4.762436 0.285051 H 0.406962 17.633800 4.087480 0.297775 C 2.164765 9.459530 16.493127 0.651418 C 1.751452 9.326332 17.943394 -0.364401 C 2.427605 10.406616 18.792640 -0.039437 C 3.003605 7.978205 0.801510 -0.044106 C 2.184307 6.738226 0.739343 -0.368309 C 2.622536 5.659388 1.725134 0.685583 C 4.766782 11.720780 0.586590 -0.049556 C 0.699604 12.781554 1.296626 -0.374099 C 4.765317 13.826190 2.021982 0.698444 C 1.416795 9.800356 0.658082 0.556370 C 1.075787 11.004204 20.750234 0.549594 C 2.795483 9.269005 20.916975 0.486923 C 2.720735 14.627070 5.391877 0.651426 C 3.134048 14.760268 6.842144 -0.364411 C 2.457895 13.679984 7.691390 -0.039439 C 1.881895 16.108395 11.902760 -0.044103 C 2.701193 17.348374 11.840593 -0.368311 C 2.262964 18.427212 12.826384 0.685583 C 0.118718 12.365820 11.687840 -0.049543 C 4.185896 11.305046 12.397876 -0.374097 C 0.120183 10.260410 13.123232 0.698442 C 3.468705 14.286244 11.759332 0.556358 C 3.809713 13.082396 9.648984 0.549794 C 2.090017 14.817595 9.815725 0.486699 C 2.720735 21.502830 16.493127 0.651422 C 3.134048 21.369632 17.943394 -0.364412 C 2.457895 22.449916 18.792640 -0.039436 C 1.881895 20.021505 0.801510 -0.044107 C 2.701193 18.781526 0.739343 -0.368309 C 2.262964 17.702688 1.725134 0.685585 C 0.118718 23.764080 0.586590 -0.049554 C 4.185896 0.738254 1.296626 -0.374096 C 0.120183 1.782890 2.021982 0.698444 C 3.468705 21.843656 0.658082 0.556194 C 3.809713 23.047504 20.750234 0.549878 C 2.090017 21.312305 20.916975 0.486810 C 2.164765 2.583770 5.391877 0.651423 C 1.751452 2.716968 6.842144 -0.364409 C 2.427605 1.636684 7.691390 -0.039440 C 3.003605 4.065095 11.902760 -0.044103 C 2.184307 5.305074 11.840593 -0.368315 C 2.622536 6.383912 12.826384 0.685582 C 4.766782 0.322520 11.687840 -0.049545 C 0.699604 23.348346 12.397876 -0.374093 C 4.765317 22.303710 13.123232 0.698443 C 1.416795 2.242944 11.759332 0.556411 C 1.075787 1.039096 9.648984 0.549732 C 2.795483 2.774295 9.815725 0.486720 C 4.135576 17.043678 15.723811 -0.275016 C 0.567695 18.464788 17.140330 -0.282851 C 0.749924 7.042922 4.622560 -0.275019 C 4.317805 5.621812 6.039080 -0.282856 C 0.749924 5.000378 15.723811 -0.275018 C 4.317805 6.421488 17.140330 -0.282847 C 4.135576 19.086222 4.622560 -0.275016 C 0.567695 17.665112 6.039080 -0.282852 N 2.076826 10.230061 20.214710 -0.215737 N 2.374353 9.065715 0.053508 -0.218150 N 0.812459 10.780199 22.095484 -0.236425 N 2.808674 13.856539 9.113460 -0.215705 N 2.511147 15.020885 11.154758 -0.217983 N 4.073041 13.306401 10.994234 -0.236577 N 2.808674 22.273361 20.214710 -0.215792 N 2.511147 21.109015 0.053508 -0.217945 N 4.073041 22.823499 22.095484 -0.236542 N 2.076826 1.813239 9.113460 -0.215643 N 2.374353 2.977585 11.154758 -0.218032 N 0.812459 1.263101 10.994234 -0.236608 N 4.720370 18.334479 15.890329 -0.124373 N 0.165130 5.752121 4.789079 -0.124371 N 0.165130 6.291179 15.890329 -0.124372 N 4.720370 17.795421 4.789079 -0.124374 O 1.994750 8.408873 15.752230 -0.639326 O 2.590781 10.506816 16.044415 -0.527050 O 2.127147 4.536952 1.564388 -0.579915 O 3.410568 5.967696 2.625002 -0.617834 O 3.512186 13.700217 1.993785 -0.544275 O 0.468519 14.751597 2.618563 -0.580506 O 3.701743 8.648053 20.420971 -0.516999 O 1.102169 9.610313 1.813944 -0.463939 O 0.493924 11.847476 20.118129 -0.454597 O 2.890750 15.677727 4.650980 -0.639330 O 2.294719 13.579784 4.943165 -0.527054 O 2.758353 19.549648 12.665638 -0.579911 O 1.474932 18.118904 13.726252 -0.617824 O 1.373314 10.386383 13.095035 -0.544277 O 4.416981 9.335003 13.719813 -0.580531 O 1.183757 15.438547 9.319721 -0.516673 O 3.783331 14.476287 12.915194 -0.464060 O 4.391576 12.239124 9.016879 -0.454947 O 2.890750 20.452173 15.752230 -0.639337 O 2.294719 22.550116 16.044415 -0.527054 O 2.758353 16.580252 1.564388 -0.579913 O 1.474932 18.010996 2.625002 -0.617820 O 1.373314 1.656917 1.993785 -0.544277 O 4.416981 2.708297 2.618563 -0.580518 O 1.183757 20.691353 20.420971 -0.516841 O 3.783331 21.653613 1.813944 -0.463841 O 4.391576 23.890776 20.118129 -0.454937 O 1.994750 3.634427 4.650980 -0.639326 O 2.590781 1.536484 4.943165 -0.527050 O 2.127147 7.506348 12.665638 -0.579912 O 3.410568 6.075604 13.726252 -0.617828 O 3.512186 22.429683 13.095035 -0.544269 O 0.468519 21.378303 13.719813 -0.580519 O 3.701743 3.395247 9.319721 -0.516690 O 1.102169 2.432987 12.915194 -0.464085 O 0.493924 0.195824 9.016879 -0.454877 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 2.476460 8.953471 13.921856 0.932732 86.476474 0.18762272E+04 0.59854211E+05 16.287879 14.415338 -0.002173 1.874695 0.998186 45.622915 125.453116 0.462276 0.415332 -1.131127 0.012358 0.005219 -0.007118 0.015186 0.005577 0.008310 -0.013478 0.024082 0.052963 -0.027180 0.003270 0.023910 18.261055 20.381778 -0.439841 -1.198594 16.978652 0.541090 17.422736 0.000127 2 Zn 2.409040 15.133129 2.820606 0.932731 86.476405 0.18762302E+04 0.59854316E+05 16.287842 14.415332 -0.002146 1.874702 0.998187 45.622970 125.453165 0.462277 0.415331 -1.131128 -0.012357 -0.005218 -0.007120 0.015186 0.005573 -0.008313 0.013482 0.024086 0.052935 -0.027179 0.003272 0.023907 18.260976 20.381689 -0.439852 1.198591 16.978517 -0.540855 17.422723 0.000132 3 Zn 2.409040 20.996771 13.921856 0.932733 86.476685 0.18762323E+04 0.59854419E+05 16.287891 14.415346 -0.002161 1.874697 0.998186 45.623026 125.453489 0.462276 0.415331 -1.131128 -0.012359 0.005219 -0.007119 0.015187 -0.005575 -0.008311 -0.013478 0.024082 0.052951 -0.027178 0.003271 0.023907 18.261071 20.381795 0.439825 1.198604 16.978602 0.540955 17.422817 0.000135 4 Zn 2.476460 3.089829 2.820606 0.932729 86.476506 0.18762351E+04 0.59854512E+05 16.287864 14.415361 -0.002164 1.874697 0.998187 45.622979 125.453229 0.462276 0.415332 -1.131128 0.012357 -0.005219 -0.007119 0.015186 -0.005575 0.008311 0.013482 0.024088 0.052960 -0.027184 0.003272 0.023912 18.260992 20.381741 0.439882 -1.198584 16.978589 -0.540888 17.422648 0.000127 5 H 2.006963 8.430310 18.279318 0.120881 1.163214 0.98334221E+01 0.10208135E+03 1.854766 1.851406 -1.183663 2.298264 0.996100 3.856284 11.256958 0.451372 1.307163 -0.702183 0.008308 -0.016294 0.012250 0.022013 -0.002112 0.000364 -0.002876 -0.015965 -0.001705 -0.007973 -0.001413 0.009386 1.841239 1.668329 -0.174308 0.081588 2.022827 -0.054574 1.832561 0.000639 6 H 0.768001 9.413043 18.017329 0.147204 0.909034 0.67690551E+01 0.64287472E+02 1.609372 1.564217 -0.804544 2.505298 0.998385 3.442971 9.751520 0.475785 1.355493 -0.692800 -0.025425 0.010900 0.004335 0.028001 -0.003229 0.003339 0.002017 0.012030 -0.014494 -0.007648 -0.002130 0.009779 1.635806 2.178270 -0.041780 -0.076935 1.291046 0.093160 1.438103 0.000158 7 H 3.410079 10.350012 18.683404 0.103349 1.197206 0.93995963E+01 0.96639747E+02 1.900528 1.814627 -1.221090 2.283715 0.993127 3.913748 11.429993 0.453485 1.313701 -0.700172 0.038330 -0.001453 -0.010467 0.039760 0.002598 -0.007695 0.004591 0.022337 -0.001168 -0.013850 -0.001322 0.015172 1.948648 2.658444 -0.038639 -0.083448 1.451704 0.043226 1.735795 -0.000067 8 H 2.135452 11.301433 18.485802 0.118545 1.319673 0.11000477E+02 0.11559334E+03 1.920012 1.883686 -1.072290 2.365909 0.996447 3.582092 9.988476 0.481890 1.209586 -0.727396 -0.012134 0.037869 -0.020189 0.044597 0.002724 0.009594 -0.006492 -0.023794 -0.008761 -0.018116 0.002470 0.015646 1.914132 1.676641 -0.221137 0.043590 2.185008 -0.202014 1.880746 -0.000073 9 H 3.114995 8.249661 1.747337 0.096762 1.389159 0.12032020E+02 0.13053167E+03 2.033221 2.002710 -1.415394 2.183547 0.992702 4.057702 11.858846 0.451648 1.250054 -0.714617 0.001793 0.006192 0.039258 0.039783 0.006199 0.005457 0.008057 -0.015556 0.036365 -0.016266 -0.002134 0.018399 2.037918 1.787556 0.015285 0.141644 1.892587 -0.028872 2.433610 0.000118 10 H 3.902049 7.799241 0.426288 0.100413 1.128067 0.88250450E+01 0.89639563E+02 1.855717 1.781669 -1.171735 2.309594 0.993230 3.898919 11.453559 0.447049 1.348864 -0.693031 0.033460 -0.017635 -0.014660 0.040564 -0.007315 -0.005677 -0.000415 -0.000727 -0.049982 -0.018063 0.001993 0.016070 1.899817 2.500983 -0.097297 -0.261977 1.583212 -0.097990 1.615254 -0.000091 11 H 2.233162 6.368497 22.022660 0.139292 1.162443 0.95507943E+01 0.96957885E+02 1.775470 1.766135 -0.842827 2.477655 0.998822 3.371153 9.265002 0.492632 1.224728 -0.724527 0.007979 -0.007705 -0.021673 0.024346 0.000213 -0.002687 0.003456 -0.001563 0.007115 -0.004288 -0.001058 0.005346 1.758510 1.478998 0.000429 -0.039625 1.662907 0.136135 2.133625 0.000605 12 H 1.238963 6.970662 0.919183 0.138797 1.013357 0.78247157E+01 0.77295188E+02 1.744575 1.691093 -1.151579 2.331856 0.994474 3.713137 10.835126 0.452402 1.370560 -0.688743 -0.022683 0.008365 0.004307 0.024557 0.001718 -0.000871 0.000661 0.012150 -0.026371 -0.008907 -0.001833 0.010739 1.775880 2.317060 -0.194592 -0.122574 1.580776 -0.085209 1.429805 0.000144 13 H 4.213744 11.226764 1.241120 0.108155 1.208852 0.99418469E+01 0.10327952E+03 1.902598 1.861968 -1.119689 2.342392 0.994428 3.753741 10.888740 0.450869 1.307702 -0.703543 -0.022114 -0.012893 0.037203 0.045159 0.009231 -0.014356 -0.001077 -0.000670 0.020720 -0.017434 -0.001302 0.018736 1.926284 2.071100 0.279910 -0.318369 1.941729 -0.116099 1.766023 0.000798 14 H 4.162935 12.144464 22.129232 0.107909 1.271338 0.10567345E+02 0.11105003E+03 1.938227 1.896464 -1.130258 2.332001 0.994839 3.768776 10.862449 0.456666 1.276306 -0.710474 -0.024892 0.029072 -0.022874 0.044587 -0.010122 0.013241 -0.004642 -0.002505 -0.022716 -0.016900 -0.002939 0.019839 1.956570 2.133906 -0.225747 0.330575 1.783336 -0.015386 1.952470 0.000431 15 H 1.295146 12.337157 1.949380 0.153977 1.110277 0.91067033E+01 0.93040881E+02 1.830736 1.808470 -1.287659 2.282363 0.993481 3.678638 10.766379 0.445144 1.346767 -0.694709 0.014003 -0.015926 0.021167 0.029963 -0.003921 0.004917 -0.004300 0.003709 0.021885 -0.008080 -0.003201 0.011281 1.842510 1.943848 -0.155565 0.313180 1.804685 -0.001337 1.778997 0.000012 16 H 1.273650 13.235587 0.630551 0.146926 1.177155 0.98204954E+01 0.10140989E+03 1.861574 1.847348 -1.025365 2.401138 0.996898 3.520177 10.084160 0.455160 1.303153 -0.706213 0.013358 0.010839 -0.022451 0.028284 0.004452 -0.006601 -0.006037 -0.006897 0.009342 -0.008819 -0.003380 0.012199 1.865416 1.953687 0.240879 -0.263752 1.833536 -0.036993 1.809026 0.000035 17 H 2.878537 15.656290 7.178068 0.120868 1.163350 0.98350265E+01 0.10210291E+03 1.854949 1.851585 -1.183840 2.298164 0.996098 3.856722 11.258771 0.451336 1.307204 -0.702172 -0.008305 0.016288 0.012249 0.022007 -0.002108 -0.000361 0.002872 -0.015954 -0.001690 -0.007969 -0.001406 0.009376 1.841421 1.668487 -0.174330 -0.081598 2.023035 0.054572 1.832742 0.000645 18 H 4.117499 14.673557 6.916079 0.147209 0.909031 0.67690463E+01 0.64287497E+02 1.609382 1.564227 -0.804584 2.505283 0.998384 3.442984 9.751629 0.475777 1.355512 -0.692796 0.025425 -0.010902 0.004337 0.028002 -0.003228 -0.003338 -0.002015 0.012030 -0.014495 -0.007646 -0.002132 0.009778 1.635817 2.178289 -0.041784 0.076934 1.291057 -0.093161 1.438106 0.000160 19 H 1.475421 13.736588 7.582154 0.103348 1.197132 0.93989096E+01 0.96631171E+02 1.900477 1.814584 -1.220947 2.283789 0.993129 3.913635 11.429670 0.453480 1.313735 -0.700166 -0.038331 0.001444 -0.010464 0.039760 0.002598 0.007692 -0.004591 0.022332 -0.001164 -0.013848 -0.001320 0.015168 1.948593 2.658356 -0.038627 0.083447 1.451674 -0.043225 1.735749 -0.000070 20 H 2.750048 12.785167 7.384552 0.118570 1.319516 0.10998698E+02 0.11556900E+03 1.919786 1.883472 -1.072377 2.365878 0.996447 3.581844 9.987267 0.481945 1.209507 -0.727414 0.012133 -0.037871 -0.020185 0.044596 0.002728 -0.009596 0.006491 -0.023800 -0.008762 -0.018121 0.002472 0.015648 1.913903 1.676460 -0.221097 -0.043581 2.184742 0.201975 1.880507 -0.000073 21 H 1.770505 15.836939 12.848587 0.096791 1.389033 0.12030681E+02 0.13051415E+03 2.033142 2.002636 -1.415429 2.183554 0.992702 4.057533 11.858407 0.451641 1.250101 -0.714607 -0.001794 -0.006194 0.039261 0.039787 0.006200 -0.005458 -0.008056 -0.015555 0.036370 -0.016267 -0.002133 0.018400 2.037837 1.787498 0.015286 -0.141639 1.892514 0.028857 2.433500 0.000121 22 H 0.983451 16.287359 11.527538 0.100418 1.127981 0.88242611E+01 0.89629783E+02 1.855641 1.781606 -1.171650 2.309644 0.993231 3.898795 11.453151 0.447050 1.348889 -0.693026 -0.033464 0.017635 -0.014655 0.040566 -0.007316 0.005679 0.000417 -0.000728 -0.049978 -0.018063 0.001993 0.016070 1.899736 2.500864 -0.097283 0.261950 1.583154 0.097983 1.615191 -0.000090 23 H 2.652338 17.718103 10.921410 0.139272 1.162909 0.95562766E+01 0.97031576E+02 1.776278 1.766916 -0.842923 2.477602 0.998821 3.372015 9.269517 0.492388 1.225108 -0.724440 -0.007976 0.007706 -0.021667 0.024340 0.000214 0.002685 -0.003446 -0.001553 0.007092 -0.004280 -0.001052 0.005331 1.759312 1.479585 0.000433 0.039640 1.663650 -0.136212 2.134701 0.000614 24 H 3.646537 17.115938 12.020434 0.138803 1.013328 0.78244530E+01 0.77292203E+02 1.744570 1.691087 -1.151591 2.331855 0.994474 3.713128 10.835191 0.452392 1.370595 -0.688736 0.022686 -0.008363 0.004311 0.024559 0.001719 0.000872 -0.000661 0.012155 -0.026372 -0.008907 -0.001835 0.010742 1.775876 2.317053 -0.194603 0.122602 1.580764 0.085194 1.429812 0.000148 25 H 0.671756 12.859836 12.342370 0.108134 1.208922 0.99425647E+01 0.10328866E+03 1.902654 1.862020 -1.119662 2.342388 0.994428 3.753878 10.889164 0.450869 1.307680 -0.703547 0.022111 0.012894 0.037200 0.045155 0.009230 0.014354 0.001076 -0.000670 0.020709 -0.017432 -0.001302 0.018733 1.926343 2.071170 0.279924 0.318387 1.941786 0.116102 1.766072 0.000803 26 H 0.722565 11.942136 11.027982 0.107902 1.271356 0.10567434E+02 0.11105023E+03 1.938167 1.896407 -1.130299 2.331969 0.994839 3.768773 10.862095 0.456700 1.276218 -0.710493 0.024888 -0.029071 -0.022876 0.044586 -0.010121 -0.013241 0.004642 -0.002499 -0.022724 -0.016899 -0.002940 0.019839 1.956509 2.133832 -0.225741 -0.330563 1.783285 0.015394 1.952409 0.000432 27 H 3.590354 11.749443 13.050630 0.153973 1.110273 0.91066695E+01 0.93040523E+02 1.830737 1.808471 -1.287624 2.282376 0.993481 3.678655 10.766456 0.445142 1.346774 -0.694707 -0.014003 0.015929 0.021162 0.029960 -0.003922 -0.004916 0.004297 0.003706 0.021881 -0.008079 -0.003199 0.011278 1.842511 1.943851 -0.155565 -0.313181 1.804687 0.001335 1.778994 0.000015 28 H 3.611850 10.851013 11.731801 0.146930 1.177094 0.98197813E+01 0.10140022E+03 1.861476 1.847253 -1.025319 2.401161 0.996899 3.520048 10.083529 0.455184 1.303113 -0.706222 -0.013357 -0.010835 -0.022454 0.028284 0.004450 0.006601 0.006038 -0.006898 0.009349 -0.008819 -0.003380 0.012200 1.865316 1.953577 0.240861 0.263731 1.833441 0.036997 1.808930 0.000033 29 H 2.878537 20.473610 18.279318 0.120862 1.163342 0.98348753E+01 0.10210053E+03 1.854911 1.851548 -1.183773 2.298190 0.996099 3.856644 11.258347 0.451351 1.307171 -0.702180 -0.008307 -0.016286 0.012249 0.022007 0.002110 -0.000362 -0.002873 -0.015956 -0.001690 -0.007970 -0.001407 0.009377 1.841384 1.668455 0.174326 -0.081597 2.022987 -0.054573 1.832710 0.000643 30 H 4.117499 21.456343 18.017329 0.147203 0.909050 0.67692235E+01 0.64289564E+02 1.609401 1.564244 -0.804599 2.505272 0.998384 3.443023 9.751750 0.475777 1.355505 -0.692797 0.025424 0.010903 0.004336 0.028001 0.003228 -0.003338 0.002016 0.012030 -0.014492 -0.007646 -0.002131 0.009778 1.635836 2.178315 0.041784 0.076936 1.291067 0.093163 1.438125 0.000160 31 H 1.475421 22.393312 18.683404 0.103343 1.197157 0.93991032E+01 0.96633193E+02 1.900465 1.814571 -1.220951 2.283783 0.993129 3.913617 11.429439 0.453496 1.313690 -0.700175 -0.038330 -0.001446 -0.010464 0.039759 -0.002599 0.007691 0.004592 0.022330 -0.001165 -0.013848 -0.001318 0.015166 1.948580 2.658338 0.038626 0.083450 1.451662 0.043225 1.735740 -0.000068 32 H 2.750048 23.344733 18.485802 0.118556 1.319523 0.10998636E+02 0.11556706E+03 1.919710 1.883399 -1.072408 2.365852 0.996447 3.581809 9.986796 0.481985 1.209420 -0.727434 0.012133 0.037869 -0.020187 0.044596 -0.002728 -0.009596 -0.006492 -0.023803 -0.008767 -0.018121 0.002471 0.015650 1.913827 1.676397 0.221087 -0.043582 2.184652 -0.201968 1.880433 -0.000071 33 H 1.770505 20.292960 1.747337 0.096781 1.389120 0.12031695E+02 0.13052816E+03 2.033241 2.002731 -1.415443 2.183542 0.992700 4.057698 11.859103 0.451626 1.250115 -0.714603 -0.001794 0.006193 0.039261 0.039787 -0.006199 -0.005455 0.008056 -0.015560 0.036373 -0.016268 -0.002131 0.018399 2.037939 1.787581 -0.015286 -0.141648 1.892606 -0.028871 2.433630 0.000118 34 H 0.983451 19.842541 0.426288 0.100426 1.128016 0.88245961E+01 0.89634139E+02 1.855684 1.781643 -1.171765 2.309591 0.993230 3.898866 11.453463 0.447043 1.348894 -0.693025 -0.033462 -0.017637 -0.014658 0.040567 0.007318 0.005678 -0.000414 -0.000731 -0.049984 -0.018064 0.001991 0.016073 1.899781 2.500926 0.097287 0.261965 1.583186 -0.097987 1.615232 -0.000090 35 H 2.652338 18.411797 22.022660 0.139294 1.162631 0.95531365E+01 0.96990333E+02 1.775887 1.766537 -0.842819 2.477667 0.998822 3.371528 9.267297 0.492485 1.224986 -0.724469 -0.007977 -0.007707 -0.021673 0.024347 -0.000214 0.002687 0.003453 -0.001553 0.007110 -0.004285 -0.001056 0.005341 1.758925 1.479301 -0.000431 0.039633 1.663288 0.136177 2.134187 0.000611 36 H 3.646537 19.013962 0.919183 0.138802 1.013342 0.78245920E+01 0.77293862E+02 1.744579 1.691096 -1.151601 2.331850 0.994473 3.713143 10.835228 0.452394 1.370585 -0.688738 0.022686 0.008362 0.004308 0.024559 -0.001719 0.000871 0.000662 0.012155 -0.026372 -0.008907 -0.001835 0.010742 1.775885 2.317069 0.194598 0.122589 1.580773 -0.085201 1.429815 0.000147 37 H 0.671756 23.270064 1.241120 0.108133 1.208925 0.99425961E+01 0.10328906E+03 1.902655 1.862022 -1.119630 2.342402 0.994428 3.753881 10.889173 0.450869 1.307679 -0.703547 0.022111 -0.012893 0.037200 0.045155 -0.009229 0.014354 -0.001078 -0.000675 0.020715 -0.017431 -0.001302 0.018733 1.926344 2.071176 -0.279921 0.318385 1.941787 -0.116096 1.766070 0.000800 38 H 0.722565 0.101164 22.129232 0.107916 1.271304 0.10566833E+02 0.11104193E+03 1.938087 1.896331 -1.130304 2.331976 0.994839 3.768636 10.861477 0.456719 1.276188 -0.710499 0.024889 0.029073 -0.022877 0.044588 0.010121 -0.013243 -0.004643 -0.002503 -0.022729 -0.016902 -0.002939 0.019840 1.956425 2.133735 0.225725 -0.330542 1.783213 -0.015395 1.952329 0.000431 39 H 3.590354 0.293857 1.949380 0.153969 1.110332 0.91073149E+01 0.93048963E+02 1.830815 1.808545 -1.287673 2.282349 0.993480 3.678781 10.767006 0.445128 1.346789 -0.694704 -0.014003 -0.015926 0.021161 0.029959 0.003921 -0.004916 -0.004296 0.003706 0.021877 -0.008077 -0.003199 0.011276 1.842591 1.943940 0.155576 -0.313202 1.804766 -0.001330 1.779067 0.000014 40 H 3.611850 1.192287 0.630551 0.146938 1.177060 0.98193692E+01 0.10139457E+03 1.861416 1.847195 -1.025302 2.401174 0.996899 3.519943 10.083049 0.455199 1.303087 -0.706228 -0.013357 0.010839 -0.022456 0.028287 -0.004451 0.006601 -0.006042 -0.006899 0.009352 -0.008819 -0.003384 0.012203 1.865255 1.953507 -0.240847 0.263718 1.833381 -0.037000 1.808878 0.000032 41 H 2.006963 3.612990 7.178068 0.120867 1.163344 0.98349316E+01 0.10210153E+03 1.854935 1.851571 -1.183826 2.298173 0.996098 3.856666 11.258534 0.451341 1.307196 -0.702174 0.008305 0.016290 0.012248 0.022008 0.002108 0.000362 0.002873 -0.015957 -0.001697 -0.007970 -0.001409 0.009379 1.841407 1.668473 0.174329 0.081597 2.023022 0.054575 1.832727 0.000644 42 H 0.768001 2.630257 6.916079 0.147207 0.909024 0.67689761E+01 0.64286644E+02 1.609373 1.564218 -0.804565 2.505293 0.998384 3.442967 9.751557 0.475779 1.355511 -0.692796 -0.025426 -0.010901 0.004334 0.028002 0.003228 0.003338 -0.002015 0.012030 -0.014498 -0.007647 -0.002132 0.009779 1.635807 2.178274 0.041783 -0.076933 1.291050 -0.093160 1.438097 0.000160 43 H 3.410079 1.693288 7.582154 0.103352 1.197120 0.93988166E+01 0.96630305E+02 1.900492 1.814597 -1.220980 2.283777 0.993129 3.913654 11.429858 0.453469 1.313767 -0.700159 0.038332 0.001445 -0.010467 0.039762 -0.002597 -0.007694 -0.004591 0.022333 -0.001165 -0.013848 -0.001321 0.015169 1.948609 2.658384 0.038634 -0.083444 1.451684 -0.043226 1.735760 -0.000070 44 H 2.135452 0.741867 7.384552 0.118565 1.319594 0.10999680E+02 0.11558326E+03 1.919961 1.883639 -1.072386 2.365878 0.996447 3.582003 9.988260 0.481887 1.209613 -0.727389 -0.012133 -0.037871 -0.020188 0.044598 -0.002727 0.009596 0.006491 -0.023796 -0.008760 -0.018119 0.002473 0.015646 1.914079 1.676601 0.221127 0.043585 2.184951 0.202001 1.880686 -0.000071 45 H 3.114995 3.793639 12.848587 0.096787 1.389050 0.12030834E+02 0.13051585E+03 2.033136 2.002631 -1.415423 2.183554 0.992702 4.057509 11.858228 0.451649 1.250078 -0.714612 0.001795 -0.006194 0.039260 0.039787 -0.006201 0.005459 -0.008056 -0.015554 0.036369 -0.016267 -0.002133 0.018400 2.037830 1.787490 -0.015287 0.141636 1.892514 0.028857 2.433484 0.000117 46 H 3.902049 4.244059 11.527538 0.100414 1.127983 0.88242556E+01 0.89629586E+02 1.855635 1.781598 -1.171615 2.309659 0.993231 3.898772 11.453021 0.447054 1.348878 -0.693029 0.033464 0.017633 -0.014656 0.040565 0.007315 -0.005680 0.000418 -0.000728 -0.049976 -0.018062 0.001994 0.016068 1.899729 2.500853 0.097285 -0.261951 1.583152 0.097982 1.615183 -0.000093 47 H 2.233162 5.674803 10.921410 0.139278 1.162783 0.95547444E+01 0.97010526E+02 1.776017 1.766665 -0.842902 2.477610 0.998821 3.371769 9.268078 0.492477 1.224956 -0.724475 0.007976 0.007705 -0.021668 0.024341 -0.000214 -0.002684 -0.003450 -0.001558 0.007097 -0.004282 -0.001053 0.005335 1.759052 1.479396 -0.000432 -0.039635 1.663414 -0.136185 2.134346 0.000610 48 H 1.238963 5.072638 12.020434 0.138802 1.013334 0.78245061E+01 0.77292794E+02 1.744569 1.691087 -1.151598 2.331851 0.994474 3.713125 10.835157 0.452395 1.370586 -0.688738 -0.022685 -0.008364 0.004311 0.024559 -0.001718 -0.000872 -0.000661 0.012154 -0.026370 -0.008906 -0.001835 0.010741 1.775875 2.317048 0.194600 -0.122592 1.580770 0.085199 1.429805 0.000145 49 H 4.213744 0.816536 12.342370 0.108138 1.208916 0.99424883E+01 0.10328760E+03 1.902643 1.862009 -1.119653 2.342393 0.994428 3.753851 10.889048 0.450872 1.307675 -0.703548 -0.022110 0.012894 0.037200 0.045155 -0.009230 -0.014354 0.001075 -0.000668 0.020709 -0.017432 -0.001302 0.018734 1.926331 2.071155 -0.279922 -0.318386 1.941774 0.116102 1.766064 0.000799 50 H 4.162935 23.985436 11.027982 0.107898 1.271373 0.10567667E+02 0.11105383E+03 1.938225 1.896461 -1.130263 2.331983 0.994839 3.768850 10.862547 0.456680 1.276262 -0.710483 -0.024887 -0.029070 -0.022876 0.044584 0.010121 0.013240 0.004641 -0.002499 -0.022719 -0.016898 -0.002939 0.019837 1.956568 2.133903 0.225751 0.330577 1.783335 0.015390 1.952466 0.000432 51 H 1.295146 23.792743 13.050630 0.153978 1.110249 0.91064024E+01 0.93037006E+02 1.830703 1.808439 -1.287604 2.282389 0.993481 3.678588 10.766174 0.445149 1.346766 -0.694709 0.014003 0.015930 0.021163 0.029962 0.003922 0.004916 0.004298 0.003706 0.021883 -0.008079 -0.003199 0.011279 1.842476 1.943812 0.155560 0.313171 1.804653 0.001335 1.778964 0.000012 52 H 1.273650 22.894313 11.731801 0.146926 1.177118 0.98200926E+01 0.10140464E+03 1.861530 1.847306 -1.025335 2.401151 0.996898 3.520133 10.083960 0.455167 1.303147 -0.706215 0.013357 -0.010834 -0.022454 0.028283 -0.004451 -0.006601 0.006035 -0.006897 0.009346 -0.008819 -0.003378 0.012197 1.865371 1.953639 -0.240871 -0.263743 1.833494 0.036993 1.808982 0.000035 53 H 3.646049 17.012366 14.875675 0.158856 0.934074 0.66600984E+01 0.63103158E+02 1.652813 1.562351 -1.016462 2.421198 0.997149 3.390947 9.645919 0.470357 1.374383 -0.689241 -0.009725 -0.003210 -0.026189 0.028120 0.009506 0.007404 -0.003029 -0.019449 0.017725 -0.019111 0.008466 0.010645 1.695229 1.645540 0.072947 0.489216 1.345340 0.171414 2.094805 0.000064 54 H 3.518049 16.865437 16.465374 0.133025 1.037106 0.76522289E+01 0.72622001E+02 1.563617 1.514195 -0.665204 2.556945 0.999979 3.086524 7.887107 0.574406 1.123588 -0.749227 -0.013314 -0.008221 0.013406 0.020605 0.009084 -0.007823 0.002536 -0.014341 -0.008275 -0.015443 0.002392 0.013051 1.569988 1.690786 0.115758 -0.379149 1.328060 -0.082163 1.691119 0.000309 55 H 4.841042 16.362027 15.719370 0.155077 1.008665 0.73714394E+01 0.69435403E+02 1.554209 1.503142 -0.718752 2.554138 0.999934 2.976275 7.623114 0.565716 1.149420 -0.743598 0.017112 -0.020519 -0.005684 0.027316 -0.002416 0.000026 0.002919 -0.009286 -0.051160 -0.017336 0.003317 0.014018 1.563462 1.667303 -0.360900 -0.013659 1.733610 0.067950 1.289473 0.000104 56 H 0.955115 19.363218 17.198056 0.154871 0.874332 0.62690813E+01 0.58653180E+02 1.593423 1.525005 -0.990707 2.428104 0.997401 3.423486 9.756599 0.470596 1.391137 -0.685439 0.007939 0.027235 0.001190 0.028393 0.004380 0.010517 -0.001301 -0.021829 -0.002001 -0.017915 0.005757 0.012158 1.617561 1.553980 0.399913 0.077353 1.971450 0.181373 1.327254 0.000401 57 H 1.284886 17.797589 17.169193 0.140328 1.071463 0.80683313E+01 0.78377210E+02 1.665357 1.608773 -0.694790 2.550392 0.999967 3.210906 8.578977 0.524159 1.202921 -0.729170 0.015891 -0.013044 0.000757 0.020573 -0.007750 0.006620 0.003758 0.002636 0.013914 -0.013115 0.003935 0.009180 1.673070 1.973099 -0.418063 0.029471 1.675677 0.025912 1.370435 0.000618 58 H 4.842996 18.322677 17.892995 0.148695 1.071516 0.80551375E+01 0.78063971E+02 1.661642 1.605960 -0.702092 2.555525 0.999948 3.112596 8.253491 0.526381 1.200682 -0.730940 -0.013378 0.000708 0.020637 0.024604 0.001141 -0.001464 -0.000470 0.017633 0.033270 -0.014441 0.003068 0.011373 1.674004 1.698903 0.056864 -0.395141 1.346843 -0.013759 1.976266 0.000883 59 H 4.055942 18.970606 15.863686 0.285053 0.536228 0.33587972E+01 0.27308054E+02 1.223719 1.175202 -0.931227 2.529317 0.999899 2.792302 7.806028 0.488570 1.541958 -0.657687 -0.018491 0.012438 -0.003249 0.022520 0.007888 0.005831 -0.000395 0.002207 0.018610 -0.012053 0.001844 0.010209 1.247093 1.389131 -0.344020 -0.003291 1.345792 0.046167 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-0.015443 0.002392 0.013051 1.569758 1.690521 0.115732 0.379059 1.327889 0.082146 1.690864 0.000306 63 H 0.044458 7.724573 4.618120 0.155082 1.008600 0.73707836E+01 0.69427111E+02 1.554085 1.503027 -0.718750 2.554139 0.999934 2.976164 7.622509 0.565769 1.149347 -0.743616 -0.017112 0.020519 -0.005682 0.027316 -0.002416 -0.000027 -0.002917 -0.009286 -0.051156 -0.017334 0.003317 0.014018 1.563335 1.667157 -0.360855 0.013651 1.733469 -0.067936 1.289379 0.000098 64 H 3.930385 4.723382 6.096806 0.154868 0.874345 0.62691944E+01 0.58654474E+02 1.593434 1.525015 -0.990701 2.428104 0.997401 3.423514 9.756683 0.470597 1.391130 -0.685441 -0.007939 -0.027234 0.001190 0.028392 0.004380 -0.010517 0.001301 -0.021829 -0.002006 -0.017914 0.005756 0.012158 1.617573 1.553994 0.399921 -0.077355 1.971463 -0.181376 1.327262 0.000400 65 H 3.600613 6.289011 6.067943 0.140338 1.071385 0.80675013E+01 0.78366258E+02 1.665193 1.608623 -0.694790 2.550396 0.999967 3.210738 8.578058 0.524222 1.202821 -0.729193 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-1.102909 2.456260 0.998918 2.847863 8.140423 0.468109 1.593537 -0.648852 -0.012229 -0.002092 -0.016675 0.020785 0.001254 -0.009165 -0.000550 -0.008039 -0.004963 -0.011639 0.004245 0.007394 1.296706 1.377732 0.043415 0.359838 1.043414 0.002650 1.468974 -0.000033 69 H 1.239451 4.969066 14.875675 0.158859 0.934081 0.66601437E+01 0.63103374E+02 1.652783 1.562327 -1.016478 2.421192 0.997149 3.390894 9.645592 0.470377 1.374331 -0.689251 0.009725 -0.003210 -0.026189 0.028120 -0.009506 -0.007403 -0.003030 -0.019449 0.017727 -0.019111 0.008466 0.010645 1.695193 1.645518 -0.072953 -0.489201 1.345331 0.171418 2.094731 0.000061 70 H 1.367451 4.822137 16.465374 0.133041 1.036752 0.76486217E+01 0.72576563E+02 1.563001 1.513627 -0.665163 2.556969 0.999979 3.085932 7.884046 0.574654 1.123275 -0.749306 0.013315 -0.008224 0.013411 0.020610 -0.009086 0.007827 0.002528 -0.014343 -0.008250 -0.015446 0.002395 0.013050 1.569360 1.690059 -0.115687 0.378911 1.327587 -0.082121 1.690436 0.000304 71 H 0.044458 4.318727 15.719370 0.155088 1.008512 0.73698778E+01 0.69415716E+02 1.553921 1.502876 -0.718747 2.554145 0.999934 2.975995 7.621657 0.565837 1.149257 -0.743638 -0.017112 -0.020521 -0.005683 0.027318 0.002417 -0.000027 0.002916 -0.009286 -0.051153 -0.017333 0.003315 0.014018 1.563167 1.666962 0.360795 0.013639 1.733282 0.067912 1.289258 0.000099 72 H 3.930385 7.319918 17.198056 0.154872 0.874320 0.62689571E+01 0.58651401E+02 1.593370 1.524960 -0.990633 2.428139 0.997402 3.423382 9.756074 0.470620 1.391082 -0.685450 -0.007940 0.027233 0.001192 0.028391 -0.004379 -0.010519 -0.001303 -0.021829 -0.001995 -0.017917 0.005761 0.012156 1.617505 1.553934 -0.399887 -0.077359 1.971351 0.181380 1.327231 0.000397 73 H 3.600613 5.754289 17.169193 0.140344 1.071087 0.80644000E+01 0.78325846E+02 1.664626 1.608107 -0.694752 2.550417 0.999968 3.210144 8.574922 0.524426 1.202511 -0.729266 -0.015893 -0.013048 0.000763 0.020578 0.007753 -0.006625 0.003748 0.002628 0.013927 -0.013116 0.003928 0.009188 1.672321 1.972101 0.417767 -0.029465 1.674960 0.025882 1.369903 0.000613 74 H 0.042504 6.279377 17.892995 0.148713 1.071113 0.80510113E+01 0.78011182E+02 1.660961 1.605338 -0.702031 2.555563 0.999948 3.111882 8.249951 0.526606 1.200366 -0.731015 0.013379 0.000703 0.020643 0.024609 -0.001143 0.001466 -0.000479 0.017632 0.033273 -0.014441 0.003066 0.011375 1.673305 1.698171 -0.056844 0.394874 1.346371 -0.013774 1.975373 0.000877 75 H 0.829558 6.927306 15.863686 0.285050 0.536233 0.33588287E+01 0.27308330E+02 1.223719 1.175201 -0.931224 2.529318 0.999899 2.792296 7.805973 0.488575 1.541941 -0.657690 0.018491 0.012437 -0.003249 0.022520 -0.007888 -0.005831 -0.000396 0.002207 0.018611 -0.012053 0.001844 0.010209 1.247094 1.389132 0.344022 0.003298 1.345793 0.046174 1.006358 -0.000022 76 H 4.478538 6.452800 15.188730 0.297778 0.546156 0.34209037E+01 0.28089084E+02 1.264640 1.205688 -1.102908 2.456260 0.998918 2.847860 8.140400 0.468111 1.593530 -0.648854 -0.012229 0.002092 -0.016676 0.020785 -0.001254 -0.009165 0.000549 -0.008040 -0.004962 -0.011639 0.004245 0.007394 1.296706 1.377734 -0.043412 0.359839 1.043413 -0.002646 1.468970 -0.000033 77 H 3.646049 19.117534 3.774425 0.158848 0.934100 0.66603264E+01 0.63105963E+02 1.652854 1.562386 -1.016456 2.421194 0.997149 3.391022 9.646234 0.470347 1.374398 -0.689238 -0.009726 0.003210 -0.026187 0.028118 -0.009507 0.007405 0.003029 -0.019450 0.017722 -0.019112 0.008466 0.010646 1.695272 1.645581 -0.072948 0.489236 1.345367 -0.171420 2.094869 0.000064 78 H 3.518049 19.264463 5.364124 0.133026 1.037188 0.76530977E+01 0.72633208E+02 1.563790 1.514355 -0.665222 2.556941 0.999979 3.086655 7.887922 0.574326 1.123698 -0.749199 -0.013313 0.008222 0.013407 0.020605 -0.009083 -0.007821 -0.002536 -0.014340 -0.008281 -0.015441 0.002390 0.013051 1.570164 1.690990 -0.115778 -0.379216 1.328193 0.082173 1.691309 0.000308 79 H 4.841042 19.767873 4.618120 0.155075 1.008710 0.73719048E+01 0.69441324E+02 1.554301 1.503226 -0.718757 2.554136 0.999934 2.976354 7.623559 0.565676 1.149477 -0.743584 0.017112 0.020520 -0.005681 0.027316 0.002415 0.000027 -0.002918 -0.009286 -0.051161 -0.017336 0.003318 0.014018 1.563556 1.667411 0.360935 -0.013663 1.733716 -0.067961 1.289540 0.000103 80 H 0.955115 16.766682 6.096806 0.154865 0.874353 0.62692719E+01 0.58655483E+02 1.593458 1.525035 -0.990713 2.428097 0.997401 3.423555 9.756879 0.470588 1.391149 -0.685437 0.007939 -0.027234 0.001190 0.028392 -0.004380 0.010516 0.001300 -0.021829 -0.002007 -0.017914 0.005755 0.012159 1.617598 1.554013 -0.399934 0.077351 1.971512 -0.181372 1.327271 0.000401 81 H 1.284886 18.332311 6.067943 0.140327 1.071574 0.80695083E+01 0.78392744E+02 1.665592 1.608986 -0.694808 2.550386 0.999967 3.211128 8.580239 0.524069 1.203064 -0.729137 0.015890 0.013045 0.000757 0.020573 0.007749 0.006618 -0.003760 0.002636 0.013902 -0.013113 0.003938 0.009175 1.673312 1.973423 0.418162 0.029469 1.675909 -0.025924 1.370603 0.000619 82 H 4.842996 17.807223 6.791745 0.148695 1.071692 0.80569597E+01 0.78087457E+02 1.661959 1.606251 -0.702127 2.555512 0.999948 3.112890 8.255066 0.526271 1.200844 -0.730902 -0.013378 -0.000707 0.020636 0.024603 -0.001140 -0.001465 0.000466 0.017631 0.033262 -0.014438 0.003068 0.011370 1.674329 1.699241 -0.056876 -0.395264 1.347065 0.013756 1.976682 0.000885 83 H 4.055942 17.159294 4.762436 0.285051 0.536228 0.33587947E+01 0.27308026E+02 1.223718 1.175202 -0.931224 2.529318 0.999899 2.792300 7.806019 0.488570 1.541959 -0.657687 -0.018491 -0.012438 -0.003248 0.022521 -0.007888 0.005831 0.000395 0.002207 0.018609 -0.012053 0.001844 0.010209 1.247093 1.389130 0.344020 -0.003289 1.345792 -0.046165 1.006356 -0.000021 84 H 0.406962 17.633800 4.087480 0.297775 0.546156 0.34209042E+01 0.28089098E+02 1.264642 1.205690 -1.102900 2.456263 0.998918 2.847864 8.140420 0.468110 1.593535 -0.648853 0.012230 -0.002092 -0.016675 0.020785 -0.001254 0.009164 -0.000549 -0.008039 -0.004964 -0.011638 0.004245 0.007393 1.296709 1.377733 -0.043418 -0.359839 1.043414 0.002654 1.468979 -0.000032 85 C 2.164765 9.459530 16.493127 0.651418 20.385724 0.24030235E+03 0.49186463E+04 6.943409 5.526326 0.088494 2.097797 0.999735 21.448098 59.382729 0.627874 0.476591 -1.018975 -0.005784 -0.013342 -0.031670 0.034849 -0.044228 0.036977 0.010609 0.117242 -0.105831 -0.071576 -0.027167 0.098743 7.951274 4.580526 1.019449 -1.107317 6.916906 1.060268 12.356388 0.000217 86 C 1.751452 9.326332 17.943394 -0.364401 32.996360 0.50991903E+03 0.12496882E+05 8.978732 7.446582 -0.192651 1.916255 0.998409 31.609809 93.294382 0.612860 0.407797 -1.067978 0.029716 0.069601 0.040143 0.085667 0.001207 0.024011 0.014259 -0.028092 -0.020986 -0.034422 0.005959 0.028463 10.532703 7.800090 0.608083 0.031978 7.073594 2.707743 16.724424 0.000669 87 C 2.427605 10.406616 18.792640 -0.039437 26.917704 0.38905332E+03 0.89993177E+04 8.126195 6.712364 -0.454481 1.854975 0.998772 28.752542 85.136852 0.609723 0.434283 -1.041015 -0.063142 -0.070118 0.043780 0.104020 0.023469 -0.006784 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21.563411 0.21929804E+03 0.43883035E+04 7.191545 5.284385 0.192387 2.149876 0.999770 20.562676 56.335434 0.641001 0.477513 -1.018237 -0.029418 0.020450 0.020979 0.041518 -0.001241 0.005885 -0.072517 -0.077901 0.181658 -0.069602 -0.042196 0.111799 8.627663 10.566607 -0.240135 -0.299787 9.239774 3.727152 6.076607 0.000667 94 C 1.416795 9.800356 0.658082 0.556370 21.877889 0.25847421E+03 0.53986376E+04 7.231255 5.744840 0.115818 2.097628 0.999653 22.452612 63.205094 0.612448 0.478817 -1.015765 -0.012767 0.002053 0.027962 0.030807 0.004544 0.016919 0.012518 -0.021854 -0.093620 -0.039464 0.007676 0.031788 8.051978 7.819306 -3.423427 -1.225336 8.630598 -0.837803 7.706029 -0.015138 95 C 1.075787 11.004204 20.750234 0.549594 22.578803 0.26500859E+03 0.55568928E+04 7.339745 5.785603 0.173114 2.111577 0.999846 22.527142 63.060758 0.616688 0.473662 -1.020878 -0.015552 0.022440 -0.008418 0.028571 0.024906 -0.009834 0.026871 0.004068 0.015241 -0.042723 0.011685 0.031037 8.228295 7.797673 -2.940282 -1.812622 6.608138 0.483608 10.279075 0.002418 96 C 2.795483 9.269005 20.916975 0.486923 23.438277 0.28142563E+03 0.59960202E+04 7.506749 5.954484 0.098415 2.080452 0.999450 23.332730 66.037958 0.608486 0.472450 -1.020589 0.015325 -0.021268 -0.013753 0.029603 0.010006 0.010853 -0.024380 -0.019631 0.064258 -0.033071 -0.004260 0.037330 8.410250 8.126125 -2.321484 -1.203128 6.376070 -1.646707 10.728553 0.145046 97 C 2.720735 14.627070 5.391877 0.651426 20.385613 0.24030129E+03 0.49186202E+04 6.943390 5.526323 0.088482 2.097794 0.999735 21.448021 59.382535 0.627872 0.476593 -1.018974 0.005784 0.013341 -0.031669 0.034847 -0.044229 -0.036978 -0.010615 0.117237 -0.105855 -0.071581 -0.027164 0.098745 7.951220 4.580518 1.019459 1.107336 6.916906 -1.060149 12.356235 0.000220 98 C 3.134048 14.760268 6.842144 -0.364411 32.996674 0.50992739E+03 0.12497165E+05 8.978792 7.446647 -0.192707 1.916232 0.998409 31.610391 93.297044 0.612856 0.407797 -1.067975 -0.029710 -0.069606 0.040139 0.085667 0.001207 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-0.061313 -0.007052 0.068365 9.511755 6.609805 1.306195 -0.071315 9.732367 -3.365680 12.193093 0.000029 167 O 2.294719 13.579784 4.943165 -0.527054 23.587654 0.37469913E+03 0.82025935E+04 6.282831 5.823686 1.072347 2.408446 0.999509 25.963258 64.416038 0.824315 0.339426 -1.158949 0.006404 -0.007035 -0.000525 0.009527 -0.005484 -0.008928 0.055240 0.074954 -0.182454 -0.095507 0.025422 0.070085 6.477842 4.963170 1.387996 0.823491 7.049046 1.619674 7.421311 0.000027 168 O 2.758353 19.549648 12.665638 -0.579911 32.524989 0.46038979E+03 0.10639422E+05 7.981087 6.518650 0.503426 2.212564 0.998331 27.127895 69.760909 0.765760 0.346115 -1.150223 -0.013996 -0.011474 0.005401 0.018887 0.011676 0.046904 0.000040 -0.042779 -0.148321 -0.077152 0.025817 0.051335 9.139241 6.254322 2.545040 -0.083256 15.461499 2.025078 5.701901 0.000190 169 O 1.474932 18.118904 13.726252 -0.617824 33.389059 0.52973887E+03 0.12578439E+05 7.984836 6.962012 1.160025 2.432537 0.997919 27.091994 68.804423 0.751800 0.343114 -1.161954 -0.003011 0.012476 -0.035728 0.037963 -0.009409 -0.020190 -0.032368 0.130075 0.120218 -0.094361 0.029857 0.064504 8.520536 9.361967 0.392279 -4.065959 6.527887 0.815734 9.671753 -0.000045 170 O 1.373314 10.386383 13.095035 -0.544277 35.759826 0.49863891E+03 0.11715663E+05 8.541336 6.818721 0.477590 2.230675 0.995963 26.424586 67.760170 0.745546 0.349664 -1.151202 -0.018848 -0.001955 0.007597 0.020416 -0.014520 0.005153 0.038854 0.061668 -0.039284 -0.060067 0.019063 0.041004 9.931859 16.337608 -1.304561 1.043714 7.633420 -1.978727 5.824548 -0.000041 171 O 4.416981 9.335003 13.719813 -0.580531 39.269991 0.56541210E+03 0.13741990E+05 9.119570 7.315924 0.348737 2.161808 0.996403 27.715466 72.861790 0.709932 0.354981 -1.144073 0.011228 0.014150 -0.006834 0.019313 0.052226 -0.034373 0.022345 -0.038235 0.073052 -0.083377 0.039515 0.043861 10.612607 12.967589 4.212226 -2.685493 11.181762 -3.788593 7.688469 0.000510 172 O 1.183757 15.438547 9.319721 -0.516673 28.097760 0.44034264E+03 0.10050557E+05 7.147314 6.425569 0.922025 2.358573 0.998883 26.459021 67.335889 0.763208 0.351612 -1.147178 0.035102 -0.030382 0.020349 0.050688 -0.000199 0.013963 -0.017573 0.046889 -0.084220 -0.040474 -0.000157 0.040631 7.552518 9.429536 -2.026757 2.046435 5.710185 -0.785392 7.517834 0.037961 173 O 3.783331 14.476287 12.915194 -0.464060 22.920978 0.35237996E+03 0.75901716E+04 6.142830 5.668872 1.131654 2.455471 0.999296 24.853048 60.999141 0.831481 0.341990 -1.157730 -0.012783 -0.010998 -0.043224 0.046396 0.044865 0.008303 -0.006034 -0.006220 0.091935 -0.061423 0.029075 0.032348 6.268929 5.194562 -0.074395 1.321566 5.637074 1.001935 7.975150 -0.051453 174 O 4.391576 12.239124 9.016879 -0.454947 21.491136 0.32401441E+03 0.68456744E+04 5.880185 5.424318 1.107513 2.446616 0.999243 24.740301 60.466828 0.851328 0.340531 -1.157039 -0.017826 0.031989 0.018319 0.040947 0.012683 -0.052967 0.005808 0.003011 -0.073164 -0.063596 0.011423 0.052173 5.957127 5.829100 -1.623857 -0.971180 6.020023 1.115318 6.022259 -0.043793 175 O 2.890750 20.452173 15.752230 -0.639337 37.760218 0.63438554E+03 0.15796172E+05 8.735924 7.650260 0.567150 2.226842 0.996812 28.198903 73.924689 0.711012 0.345964 -1.156726 0.010277 0.036717 0.004886 0.038440 -0.018137 -0.005243 0.061489 -0.015677 -0.022688 -0.061316 -0.007051 0.068367 9.511840 6.609846 -1.306203 -0.071318 9.732402 3.365736 12.193270 0.000031 176 O 2.294719 22.550116 16.044415 -0.527054 23.587697 0.37470019E+03 0.82026264E+04 6.282851 5.823704 1.072295 2.408429 0.999509 25.963289 64.416250 0.824311 0.339427 -1.158948 0.006405 0.007033 -0.000533 0.009528 0.005485 -0.008926 -0.055244 0.074954 -0.182449 -0.095509 0.025426 0.070084 6.477864 4.963187 -1.387999 0.823496 7.049051 -1.619682 7.421355 0.000033 177 O 2.758353 16.580252 1.564388 -0.579913 32.523941 0.46037243E+03 0.10638907E+05 7.980859 6.518480 0.503446 2.212570 0.998331 27.127751 69.759871 0.765780 0.346110 -1.150229 -0.013995 0.011479 0.005401 0.018889 -0.011677 0.046904 -0.000043 -0.042778 -0.148303 -0.077148 0.025814 0.051333 9.138953 6.254160 -2.544970 -0.083267 15.460968 -2.024907 5.701730 0.000185 178 O 1.474932 18.010996 2.625002 -0.617820 33.389109 0.52974022E+03 0.12578481E+05 7.984852 6.962031 1.159997 2.432529 0.997919 27.091982 68.804457 0.751797 0.343115 -1.161953 -0.003010 -0.012474 -0.035723 0.037958 0.009409 -0.020189 0.032370 0.130076 0.120232 -0.094364 0.029859 0.064505 8.520555 9.361987 -0.392278 -4.065957 6.527913 -0.815742 9.671764 -0.000047 179 O 1.373314 1.656917 1.993785 -0.544277 35.759675 0.49863662E+03 0.11715592E+05 8.541300 6.818697 0.477589 2.230675 0.995963 26.424581 67.760045 0.745549 0.349663 -1.151203 -0.018848 0.001961 0.007597 0.020416 0.014521 0.005153 -0.038855 0.061672 -0.039275 -0.060069 0.019065 0.041004 9.931814 16.337513 1.304565 1.043714 7.633393 1.978733 5.824535 -0.000047 180 O 4.416981 2.708297 2.618563 -0.580518 39.269373 0.56540134E+03 0.13741658E+05 9.119470 7.315850 0.348726 2.161808 0.996403 27.715250 72.860962 0.709937 0.354980 -1.144074 0.011229 -0.014145 -0.006833 0.019310 -0.052226 -0.034372 -0.022343 -0.038236 0.073062 -0.083377 0.039517 0.043861 10.612491 12.967385 -4.212165 -2.685463 11.181683 3.788589 7.688405 0.000506 181 O 1.183757 20.691353 20.420971 -0.516841 28.098805 0.44036464E+03 0.10051193E+05 7.147537 6.425760 0.921992 2.358553 0.998882 26.459513 67.337755 0.763191 0.351615 -1.147174 0.035061 0.030348 0.020304 0.050622 0.000126 0.013938 0.017612 0.046853 -0.084363 -0.040537 -0.000077 0.040614 7.552759 9.429826 2.026826 2.046503 5.710333 0.785411 7.518119 0.038321 182 O 3.783331 21.653613 1.813944 -0.463841 22.918856 0.35233770E+03 0.75890267E+04 6.142409 5.668501 1.131725 2.455510 0.999296 24.851953 60.995324 0.831516 0.341986 -1.157734 -0.012815 0.011022 -0.043357 0.046535 -0.044760 0.008348 0.005989 -0.006227 0.092094 -0.061345 0.028929 0.032416 6.268495 5.194222 0.074377 1.321457 5.636678 -1.001856 7.974586 -0.051916 183 O 4.391576 23.890776 20.118129 -0.454937 21.488209 0.32395803E+03 0.68441594E+04 5.879525 5.423731 1.107575 2.446657 0.999243 24.739291 60.462183 0.851405 0.340517 -1.157056 -0.017784 -0.031937 0.018266 0.040864 -0.012725 -0.052986 -0.005800 0.002984 -0.073257 -0.063637 0.011442 0.052196 5.956450 5.828428 1.623628 -0.971065 6.019344 -1.115182 6.021577 -0.043814 184 O 1.994750 3.634427 4.650980 -0.639326 37.759720 0.63437474E+03 0.15795834E+05 8.735854 7.650201 0.567134 2.226842 0.996812 28.198657 73.923866 0.711014 0.345964 -1.156725 -0.010277 -0.036712 0.004883 0.038435 -0.018137 0.005242 -0.061490 -0.015678 -0.022689 -0.061316 -0.007051 0.068368 9.511749 6.609791 -1.306204 0.071334 9.732409 -3.365730 12.193046 0.000025 185 O 2.590781 1.536484 4.943165 -0.527050 23.588365 0.37471397E+03 0.82030069E+04 6.282997 5.823839 1.072314 2.408435 0.999509 25.963387 64.416887 0.824295 0.339430 -1.158944 -0.006404 -0.007029 -0.000535 0.009524 0.005485 0.008927 0.055241 0.074964 -0.182441 -0.095506 0.025419 0.070087 6.478015 4.963291 -1.388036 -0.823514 7.049220 1.619703 7.421534 0.000029 186 O 2.127147 7.506348 12.665638 -0.579912 32.523872 0.46037002E+03 0.10638836E+05 7.980850 6.518453 0.503440 2.212568 0.998331 27.127730 69.759718 0.765783 0.346109 -1.150230 0.013995 -0.011475 0.005398 0.018886 -0.011676 -0.046904 0.000039 -0.042779 -0.148309 -0.077149 0.025816 0.051333 9.139003 6.254143 -2.544961 0.083248 15.461139 2.025022 5.701728 0.000180 187 O 3.410568 6.075604 13.726252 -0.617828 33.389012 0.52973945E+03 0.12578457E+05 7.984817 6.962016 1.160025 2.432536 0.997919 27.092043 68.804569 0.751800 0.343114 -1.161954 0.003012 0.012472 -0.035733 0.037966 0.009408 0.020191 -0.032369 0.130076 0.120211 -0.094361 0.029856 0.064505 8.520482 9.361899 -0.392244 4.065871 6.527955 0.815794 9.671592 -0.000053 188 O 3.512186 22.429683 13.095035 -0.544269 35.759923 0.49864021E+03 0.11715704E+05 8.541364 6.818740 0.477580 2.230673 0.995963 26.424567 67.760213 0.745543 0.349665 -1.151200 0.018848 -0.001952 0.007603 0.020417 0.014521 -0.005152 0.038855 0.061668 -0.039288 -0.060068 0.019063 0.041005 9.931903 16.337671 1.304575 -1.043726 7.633454 -1.978762 5.824583 -0.000053 189 O 0.468519 21.378303 13.719813 -0.580519 39.269921 0.56541019E+03 0.13741933E+05 9.119571 7.315919 0.348732 2.161808 0.996403 27.715381 72.861574 0.709932 0.354981 -1.144073 -0.011228 0.014152 -0.006828 0.019312 -0.052227 0.034372 0.022345 -0.038237 0.073051 -0.083378 0.039515 0.043863 10.612627 12.967592 -4.212232 2.685518 11.181771 -3.788652 7.688517 0.000508 190 O 3.701743 3.395247 9.319721 -0.516690 28.097656 0.44034077E+03 0.10050505E+05 7.147298 6.425555 0.922030 2.358572 0.998883 26.459068 67.336002 0.763209 0.351612 -1.147177 -0.035105 -0.030376 0.020357 0.050690 0.000202 -0.013962 -0.017579 0.046887 -0.084205 -0.040476 -0.000152 0.040628 7.552496 9.429507 2.026752 -2.046420 5.710189 -0.785380 7.517790 0.037982 191 O 1.102169 2.432987 12.915194 -0.464085 22.920371 0.35236841E+03 0.75898534E+04 6.142686 5.668745 1.131687 2.455488 0.999296 24.852923 60.998360 0.831499 0.341986 -1.157735 0.012766 -0.010993 -0.043170 0.046341 -0.044899 -0.008288 -0.006049 -0.006218 0.091887 -0.061448 0.029123 0.032325 6.268768 5.194440 0.074390 -1.321521 5.636944 1.001889 7.974920 -0.051432 192 O 0.493924 0.195824 9.016879 -0.454877 21.492587 0.32404239E+03 0.68464320E+04 5.880555 5.424651 1.107515 2.446619 0.999243 24.740459 60.468489 0.851277 0.340544 -1.157026 0.017843 0.032024 0.018355 0.040998 -0.012640 0.052954 0.005818 0.003037 -0.073049 -0.063556 0.011403 0.052154 5.957508 5.829475 1.623977 0.971243 6.020376 1.115389 6.022672 -0.043937 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.074961 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= 68956 The rms potential error without charges in kcal/mol is= 7.53590 The rms potential error with partial charges in kcal/mol is= 0.71471 The RRMSE value at monopole order= 0.09484 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.70641 The RRMSE value at monopole order with cloud penetration is= 0.09374 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.55258 The RRMSE value at dipole order= 0.07333 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.54189 The RRMSE value at dipole order with cloud penetration= 0.07191 ****************************************************** 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.