1160 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 32.592600 0.000000 0.000000 }, { 0.000000 32.592600 0.000000 }, { 0.000000 0.000000 32.592600 }] Zn 6.482668 8.758609 25.334554 0.966698 Zn 9.813632 23.833991 9.038254 0.966677 Zn 26.109932 25.054909 23.554346 0.966698 Zn 22.778968 7.537691 7.258046 0.966698 Zn 25.334554 6.482668 8.758609 0.966698 Zn 9.038254 9.813632 23.833991 0.966698 Zn 23.554346 26.109932 25.054909 0.966698 Zn 7.258372 22.778968 7.537691 0.966773 Zn 8.758609 25.334554 6.482668 0.966685 Zn 23.833991 9.038254 9.813632 0.966698 Zn 25.054909 23.554346 26.109932 0.966698 Zn 7.537691 7.258046 22.778968 0.966698 Zn 9.217839 7.078461 25.514139 0.964573 Zn 7.078461 25.514139 9.217839 0.964586 Zn 23.374761 23.374761 23.374761 0.964573 Zn 25.514139 9.217839 7.078461 0.964573 Zn 26.109932 23.833991 7.258046 0.966698 Zn 22.778968 8.758609 23.554346 0.966698 Zn 6.482668 7.537691 9.038254 0.966698 Zn 9.813632 25.054909 25.334554 0.966677 Zn 7.258372 26.109932 23.833991 0.966773 Zn 23.554346 22.778968 8.758609 0.966698 Zn 9.038254 6.482668 7.537691 0.966698 Zn 25.334554 9.813632 25.054909 0.966698 Zn 23.833991 7.258046 26.109932 0.966698 Zn 8.758609 23.554346 22.778968 0.966685 Zn 7.537691 9.038254 6.482668 0.966698 Zn 25.054909 25.334554 9.813632 0.966698 Zn 23.374761 25.514139 7.078461 0.964573 Zn 25.514139 7.078461 23.374761 0.964573 Zn 9.217839 9.217839 9.217839 0.964573 Zn 7.078461 23.374761 25.514139 0.964586 H 29.023710 4.989927 23.183116 0.128753 H 7.587557 4.745483 31.448600 0.107416 H 31.125933 5.638520 23.825191 0.113132 H 32.217785 5.938372 20.018375 0.108628 H 7.212742 5.130075 1.179852 0.103217 H 5.244149 7.939557 29.137784 0.116030 H 2.711704 4.807408 1.939260 0.123173 H 2.366223 7.818965 24.662820 0.113511 H 6.437039 4.413038 3.220149 0.124025 H 0.247704 7.193187 24.095709 0.114559 H 8.268743 5.400594 29.382229 0.101026 H 4.488001 7.229039 31.210674 0.112037 H 3.770964 6.208890 21.341634 0.115943 H 3.500445 5.602668 32.491563 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0.128754 H 4.745483 17.440300 23.883857 0.107416 H 5.638520 25.063709 14.829633 0.113132 H 5.938372 28.870525 15.921485 0.108628 H 5.130075 15.116448 23.509042 0.103217 H 7.939557 19.751116 21.540449 0.116029 H 4.807408 14.357040 19.008004 0.123173 H 7.818965 24.226080 18.662523 0.113511 H 4.413038 13.076151 22.733338 0.124025 H 7.193187 24.793191 16.544004 0.114558 H 5.400594 19.506671 24.565043 0.101027 H 7.229039 17.678226 20.784301 0.112037 H 6.208890 27.547266 20.067264 0.115945 H 5.602668 16.397337 19.796745 0.110011 H 5.266964 29.541933 13.822522 0.124673 H 5.527705 28.094821 17.925930 0.110393 H 11.306373 6.886816 29.023710 0.128753 H 11.550817 15.152300 7.587557 0.107416 H 10.657780 7.528891 31.125933 0.113132 H 10.357928 3.722075 32.217785 0.108629 H 11.166225 17.476152 7.212742 0.103217 H 8.356743 12.841484 5.244149 0.116030 H 11.488891 18.235560 2.711704 0.123173 H 8.477335 8.366520 2.366223 0.113511 H 11.883262 19.516449 6.437039 0.124024 H 9.103113 7.799409 0.247704 0.114559 H 10.895706 13.085929 8.268743 0.101026 H 9.067261 14.914374 4.488001 0.112037 H 10.087410 5.045334 3.770964 0.115944 H 10.693632 16.195263 3.500445 0.110012 H 11.029336 3.050667 30.118822 0.124673 H 10.768595 4.497779 1.629630 0.110392 H 21.286227 23.183116 19.865190 0.128752 H 21.041783 31.448600 8.708743 0.107416 H 21.934820 23.825191 17.762967 0.113132 H 22.234672 20.018375 16.671115 0.108629 H 21.426375 1.179852 9.083558 0.103217 H 24.235857 29.137784 11.052151 0.116030 H 21.103708 1.939260 13.584596 0.123173 H 24.115265 24.662820 13.930077 0.113511 H 20.709338 3.220149 9.859261 0.124025 H 23.489487 24.095709 16.048596 0.114559 H 21.696894 29.382229 8.027557 0.101026 H 23.525339 31.210674 11.808299 0.112037 H 22.505190 21.341634 12.525336 0.115943 H 21.898968 32.491563 12.795855 0.110011 H 21.563264 19.346967 18.770078 0.124673 H 21.824005 20.794079 14.666670 0.110392 C 7.282165 7.177542 27.672095 0.615989 C 4.681275 7.468268 23.440272 0.614382 C 29.365607 4.996120 21.187797 0.200060 C 29.672629 5.153868 22.537131 -0.175688 C 7.080416 5.371586 30.981222 -0.152023 C 30.936570 5.550194 22.918790 -0.125818 C 5.429275 5.417868 0.297570 0.057265 C 6.842165 6.716031 29.026318 -0.044934 C 0.709867 6.253542 22.389487 0.086460 C 31.585489 5.723586 20.665990 -0.132066 C 6.296890 5.068801 1.322282 -0.128763 C 5.931527 5.861453 31.547681 0.090550 C 5.707616 7.274342 29.595059 -0.099219 C 3.628208 4.877483 1.793897 -0.195935 C 2.229986 7.343439 23.873102 -0.086936 C 5.832446 4.634668 2.549719 -0.183801 C 31.935207 5.818757 21.989901 0.054029 C 3.299349 7.049128 23.093487 -0.036046 C 4.492890 4.532001 2.777541 0.201692 C 0.954637 6.965365 23.538050 -0.149311 C 7.500209 5.782253 29.743029 -0.091756 C 5.253927 6.848357 30.845637 -0.159990 C 3.065008 6.390431 21.921457 -0.092381 C 4.108297 5.342253 0.554726 -0.133386 C 30.318940 5.318786 20.254997 -0.195003 C 1.777274 5.990194 21.588686 -0.160093 C 9.014135 25.415058 11.375795 0.615990 C 11.615025 25.124332 7.143972 0.614382 C 19.523293 27.596480 4.891497 0.200060 C 19.216271 27.438732 6.240831 -0.175688 C 9.215884 27.221014 14.684922 -0.152022 C 17.952330 27.042406 6.622490 -0.125818 C 10.867025 27.174732 16.593870 0.057265 C 9.454135 25.876569 12.730018 -0.044934 C 15.586433 26.339058 6.093187 0.086461 C 17.303411 26.869014 4.369690 -0.132066 C 9.999410 27.523799 17.618582 -0.128762 C 10.364773 26.731147 15.251381 0.090550 C 10.588684 25.318258 13.298759 -0.099220 C 12.668092 27.715117 18.090197 -0.195935 C 14.066314 25.249161 7.576802 -0.086936 C 10.463854 27.957932 18.846019 -0.183801 C 16.953693 26.773843 5.693601 0.054028 C 12.996951 25.543472 6.797187 -0.036047 C 11.803410 28.060599 19.073841 0.201691 C 15.341663 25.627235 7.241750 -0.149310 C 8.796091 26.810347 13.446729 -0.091754 C 11.042373 25.744243 14.549337 -0.159990 C 13.231292 26.202169 5.625157 -0.092380 C 12.188003 27.250347 16.851026 -0.133386 C 18.569960 27.273814 3.958697 -0.195003 C 14.519026 26.602406 5.292386 -0.160093 C 25.310435 23.473842 21.216805 0.615989 C 27.911325 23.764568 25.448628 0.614382 C 3.226993 21.292420 27.701103 0.200060 C 2.919971 21.450168 26.351769 -0.175687 C 25.512184 21.667886 17.907678 -0.152023 C 1.656030 21.846494 25.970110 -0.125817 C 27.163325 21.714168 15.998730 0.057264 C 25.750435 23.012331 19.862582 -0.044934 C 31.882733 22.549842 26.499413 0.086460 C 1.007111 22.019886 28.222910 -0.132066 C 26.295710 21.365101 14.974018 -0.128763 C 26.661073 22.157753 17.341219 0.090550 C 26.884984 23.570642 19.293841 -0.099219 C 28.964392 21.173783 14.502403 -0.195935 C 30.362614 23.639739 25.015798 -0.086936 C 26.760154 20.930968 13.746581 -0.183801 C 0.657393 22.115057 26.898999 0.054030 C 29.293251 23.345428 25.795413 -0.036046 C 28.099710 20.828301 13.518759 0.201692 C 31.637963 23.261665 25.350850 -0.149309 C 25.092391 22.078553 19.145871 -0.091756 C 27.338673 23.144657 18.043263 -0.159990 C 29.527592 22.686731 26.967443 -0.092381 C 28.484303 21.638553 15.741574 -0.133386 C 2.273660 21.615086 28.633903 -0.195003 C 30.815326 22.286494 27.300214 -0.160093 C 23.578465 9.118758 4.920505 0.615989 C 20.977575 8.828032 9.152328 0.614381 C 13.069307 11.300180 11.404803 0.200059 C 13.376329 11.142432 10.055469 -0.175689 C 23.376716 10.924714 1.611378 -0.152022 C 14.640270 10.746106 9.673810 -0.125818 C 21.725575 10.878432 32.295030 0.057265 C 23.138465 9.580269 3.566282 -0.044933 C 17.006167 10.042758 10.203113 0.086459 C 15.289189 10.572714 11.926610 -0.132066 C 22.593190 11.227499 31.270318 -0.128763 C 22.227827 10.434847 1.044919 0.090549 C 22.003916 9.021958 2.997541 -0.099220 C 19.924508 11.418817 30.798703 -0.195935 C 18.526286 8.952861 8.719498 -0.086936 C 22.128746 11.661632 30.042881 -0.183801 C 15.638907 10.477543 10.602699 0.054029 C 19.595649 9.247172 9.499113 -0.036045 C 20.789190 11.764299 29.815059 0.201692 C 17.250937 9.330935 9.054550 -0.149311 C 23.796509 10.514047 2.849571 -0.091755 C 21.550227 9.447943 1.746963 -0.159990 C 19.361308 9.905869 10.671143 -0.092381 C 20.404597 10.954047 32.037874 -0.133386 C 14.022640 10.977514 12.337603 -0.195003 C 18.073574 10.306106 11.003914 -0.160093 C 27.672095 7.282165 7.177542 0.615989 C 23.440272 4.681275 7.468268 0.614381 C 21.187797 29.365607 4.996120 0.200060 C 22.537131 29.672629 5.153868 -0.175688 C 30.981222 7.080416 5.371586 -0.152023 C 22.918790 30.936570 5.550194 -0.125817 C 0.297570 5.429275 5.417868 0.057265 C 29.026318 6.842165 6.716031 -0.044934 C 22.389487 0.709867 6.253542 0.086460 C 20.665990 31.585489 5.723586 -0.132066 C 1.322282 6.296890 5.068801 -0.128763 C 31.547681 5.931527 5.861453 0.090549 C 29.595059 5.707616 7.274342 -0.099219 C 1.793897 3.628208 4.877483 -0.195935 C 23.873102 2.229986 7.343439 -0.086936 C 2.549719 5.832446 4.634668 -0.183801 C 21.989901 31.935207 5.818757 0.054029 C 23.093487 3.299349 7.049128 -0.036046 C 2.777541 4.492890 4.532001 0.201692 C 23.538050 0.954637 6.965365 -0.149310 C 29.743029 7.500209 5.782253 -0.091755 C 30.845637 5.253927 6.848357 -0.159990 C 21.921457 3.065008 6.390431 -0.092381 C 0.554726 4.108297 5.342253 -0.133386 C 20.254997 30.318940 5.318786 -0.195003 C 21.588686 1.777274 5.990194 -0.160093 C 11.375795 9.014135 25.415058 0.615989 C 7.143972 11.615025 25.124332 0.614381 C 4.891497 19.523293 27.596480 0.200060 C 6.240831 19.216271 27.438732 -0.175689 C 14.684922 9.215884 27.221014 -0.152023 C 6.622490 17.952330 27.042406 -0.125819 C 16.593870 10.867025 27.174732 0.057265 C 12.730018 9.454135 25.876569 -0.044934 C 6.093187 15.586433 26.339058 0.086460 C 4.369690 17.303411 26.869014 -0.132066 C 17.618582 9.999410 27.523799 -0.128763 C 15.251381 10.364773 26.731147 0.090549 C 13.298759 10.588684 25.318258 -0.099219 C 18.090197 12.668092 27.715117 -0.195935 C 7.576802 14.066314 25.249161 -0.086936 C 18.846019 10.463854 27.957932 -0.183801 C 5.693601 16.953693 26.773843 0.054028 C 6.797187 12.996951 25.543472 -0.036046 C 19.073841 11.803410 28.060599 0.201692 C 7.241750 15.341663 25.627235 -0.149311 C 13.446729 8.796091 26.810347 -0.091755 C 14.549337 11.042373 25.744243 -0.159990 C 5.625157 13.231292 26.202169 -0.092381 C 16.851026 12.188003 27.250347 -0.133386 C 3.958697 18.569960 27.273814 -0.195002 C 5.292386 14.519026 26.602406 -0.160093 C 21.216805 25.310435 23.473842 0.615989 C 25.448628 27.911325 23.764568 0.614382 C 27.701103 3.226993 21.292420 0.200059 C 26.351769 2.919971 21.450168 -0.175689 C 17.907678 25.512184 21.667886 -0.152023 C 25.970110 1.656030 21.846494 -0.125818 C 15.998730 27.163325 21.714168 0.057265 C 19.862582 25.750435 23.012331 -0.044933 C 26.499413 31.882733 22.549842 0.086460 C 28.222910 1.007111 22.019886 -0.132066 C 14.974018 26.295710 21.365101 -0.128763 C 17.341219 26.661073 22.157753 0.090549 C 19.293841 26.884984 23.570642 -0.099219 C 14.502403 28.964392 21.173783 -0.195935 C 25.015798 30.362614 23.639739 -0.086936 C 13.746581 26.760154 20.930968 -0.183802 C 26.898999 0.657393 22.115057 0.054029 C 25.795413 29.293251 23.345428 -0.036046 C 13.518759 28.099710 20.828301 0.201691 C 25.350850 31.637963 23.261665 -0.149311 C 19.145871 25.092391 22.078553 -0.091755 C 18.043263 27.338673 23.144657 -0.159990 C 26.967443 29.527592 22.686731 -0.092380 C 15.741574 28.484303 21.638553 -0.133386 C 28.633903 2.273660 21.615086 -0.195003 C 27.300214 30.815326 22.286494 -0.160093 C 4.920505 23.578465 9.118758 0.616034 C 9.152328 20.977575 8.828032 0.614389 C 11.404803 13.069307 11.300180 0.200061 C 10.055469 13.376329 11.142432 -0.175688 C 1.611378 23.376716 10.924714 -0.152026 C 9.673810 14.640270 10.746106 -0.125817 C 32.295030 21.725575 10.878432 0.057268 C 3.566282 23.138465 9.580269 -0.044928 C 10.203113 17.006167 10.042758 0.086463 C 11.926610 15.289189 10.572714 -0.132066 C 31.270318 22.593190 11.227499 -0.128763 C 1.044919 22.227827 10.434847 0.090544 C 2.997541 22.003916 9.021958 -0.099216 C 30.798703 19.924508 11.418817 -0.195936 C 8.719498 18.526286 8.952861 -0.086932 C 30.042881 22.128746 11.661632 -0.183802 C 10.602699 15.638907 10.477543 0.054027 C 9.499113 19.595649 9.247172 -0.036047 C 29.815059 20.789190 11.764299 0.201690 C 9.054550 17.250937 9.330935 -0.149309 C 2.849571 23.796509 10.514047 -0.091762 C 1.746963 21.550227 9.447943 -0.159995 C 10.671143 19.361308 9.905869 -0.092379 C 32.037874 20.404597 10.954047 -0.133387 C 12.337603 14.022640 10.977514 -0.195002 C 11.003914 18.073574 10.306106 -0.160092 C 7.177542 27.672095 7.282165 0.615990 C 7.468268 23.440272 4.681275 0.614372 C 4.996120 21.187797 29.365607 0.200060 C 5.153868 22.537131 29.672629 -0.175687 C 5.371586 30.981222 7.080416 -0.152022 C 5.550194 22.918790 30.936570 -0.125818 C 5.417868 0.297570 5.429275 0.057265 C 6.716031 29.026318 6.842165 -0.044934 C 6.253542 22.389487 0.709867 0.086460 C 5.723586 20.665990 31.585489 -0.132067 C 5.068801 1.322282 6.296890 -0.128763 C 5.861453 31.547681 5.931527 0.090550 C 7.274342 29.595059 5.707616 -0.099220 C 4.877483 1.793897 3.628208 -0.195935 C 7.343439 23.873102 2.229986 -0.086936 C 4.634668 2.549719 5.832446 -0.183801 C 5.818757 21.989901 31.935207 0.054029 C 7.049128 23.093487 3.299349 -0.036044 C 4.532001 2.777541 4.492890 0.201692 C 6.965365 23.538050 0.954637 -0.149311 C 5.782253 29.743029 7.500209 -0.091754 C 6.848357 30.845637 5.253927 -0.159990 C 6.390431 21.921457 3.065008 -0.092379 C 5.342253 0.554726 4.108297 -0.133386 C 5.318786 20.254997 30.318940 -0.195003 C 5.990194 21.588686 1.777274 -0.160093 C 25.415058 11.375795 9.014135 0.615989 C 25.124332 7.143972 11.615025 0.614381 C 27.596480 4.891497 19.523293 0.200060 C 27.438732 6.240831 19.216271 -0.175689 C 27.221014 14.684922 9.215884 -0.152023 C 27.042406 6.622490 17.952330 -0.125818 C 27.174732 16.593870 10.867025 0.057264 C 25.876569 12.730018 9.454135 -0.044934 C 26.339058 6.093187 15.586433 0.086460 C 26.869014 4.369690 17.303411 -0.132066 C 27.523799 17.618582 9.999410 -0.128763 C 26.731147 15.251381 10.364773 0.090550 C 25.318258 13.298759 10.588684 -0.099220 C 27.715117 18.090197 12.668092 -0.195935 C 25.249161 7.576802 14.066314 -0.086936 C 27.957932 18.846019 10.463854 -0.183800 C 26.773843 5.693601 16.953693 0.054029 C 25.543472 6.797187 12.996951 -0.036046 C 28.060599 19.073841 11.803410 0.201692 C 25.627235 7.241750 15.341663 -0.149311 C 26.810347 13.446729 8.796091 -0.091755 C 25.744243 14.549337 11.042373 -0.159990 C 26.202169 5.625157 13.231292 -0.092381 C 27.250347 16.851026 12.188003 -0.133387 C 27.273814 3.958697 18.569960 -0.195003 C 26.602406 5.292386 14.519026 -0.160093 C 23.473842 21.216805 25.310435 0.615989 C 23.764568 25.448628 27.911325 0.614382 C 21.292420 27.701103 3.226993 0.200059 C 21.450168 26.351769 2.919971 -0.175689 C 21.667886 17.907678 25.512184 -0.152023 C 21.846494 25.970110 1.656030 -0.125818 C 21.714168 15.998730 27.163325 0.057265 C 23.012331 19.862582 25.750435 -0.044933 C 22.549842 26.499413 31.882733 0.086460 C 22.019886 28.222910 1.007111 -0.132066 C 21.365101 14.974018 26.295710 -0.128763 C 22.157753 17.341219 26.661073 0.090549 C 23.570642 19.293841 26.884984 -0.099219 C 21.173783 14.502403 28.964392 -0.195935 C 23.639739 25.015798 30.362614 -0.086936 C 20.930968 13.746581 26.760154 -0.183801 C 22.115057 26.898999 0.657393 0.054029 C 23.345428 25.795413 29.293251 -0.036045 C 20.828301 13.518759 28.099710 0.201692 C 23.261665 25.350850 31.637963 -0.149310 C 22.078553 19.145871 25.092391 -0.091756 C 23.144657 18.043263 27.338673 -0.159990 C 22.686731 26.967443 29.527592 -0.092381 C 21.638553 15.741574 28.484303 -0.133386 C 21.615086 28.633903 2.273660 -0.195003 C 22.286494 27.300214 30.815326 -0.160093 C 9.118758 4.920505 23.578465 0.615989 C 8.828032 9.152328 20.977575 0.614381 C 11.300180 11.404803 13.069307 0.200059 C 11.142432 10.055469 13.376329 -0.175688 C 10.924714 1.611378 23.376716 -0.152023 C 10.746106 9.673810 14.640270 -0.125818 C 10.878432 32.295030 21.725575 0.057265 C 9.580269 3.566282 23.138465 -0.044933 C 10.042758 10.203113 17.006167 0.086460 C 10.572714 11.926610 15.289189 -0.132066 C 11.227499 31.270318 22.593190 -0.128764 C 10.434847 1.044919 22.227827 0.090549 C 9.021958 2.997541 22.003916 -0.099219 C 11.418817 30.798703 19.924508 -0.195934 C 8.952861 8.719498 18.526286 -0.086936 C 11.661632 30.042881 22.128746 -0.183803 C 10.477543 10.602699 15.638907 0.054029 C 9.247172 9.499113 19.595649 -0.036045 C 11.764299 29.815059 20.789190 0.201692 C 9.330935 9.054550 17.250937 -0.149311 C 10.514047 2.849571 23.796509 -0.091755 C 9.447943 1.746963 21.550227 -0.159990 C 9.905869 10.671143 19.361308 -0.092381 C 10.954047 32.037874 20.404597 -0.133385 C 10.977514 12.337603 14.022640 -0.195003 C 10.306106 11.003914 18.073574 -0.160093 C 25.310435 25.415058 4.920505 0.615989 C 27.911325 25.124332 9.152328 0.614382 C 3.226993 27.596480 11.404803 0.200060 C 2.919971 27.438732 10.055469 -0.175687 C 25.512184 27.221014 1.611378 -0.152023 C 1.656030 27.042406 9.673810 -0.125817 C 27.163325 27.174732 32.295030 0.057264 C 25.750435 25.876569 3.566282 -0.044934 C 31.882733 26.339058 10.203113 0.086460 C 1.007111 26.869014 11.926610 -0.132066 C 26.295710 27.523799 31.270318 -0.128763 C 26.661073 26.731147 1.044919 0.090550 C 26.884984 25.318258 2.997541 -0.099219 C 28.964392 27.715117 30.798703 -0.195935 C 30.362614 25.249161 8.719498 -0.086936 C 26.760154 27.957932 30.042881 -0.183801 C 0.657393 26.773843 10.602699 0.054030 C 29.293251 25.543472 9.499113 -0.036046 C 28.099710 28.060599 29.815059 0.201692 C 31.637963 25.627235 9.054550 -0.149309 C 25.092391 26.810347 2.849571 -0.091756 C 27.338673 25.744243 1.746963 -0.159990 C 29.527592 26.202169 10.671143 -0.092381 C 28.484303 27.250347 32.037874 -0.133386 C 2.273660 27.273814 12.337603 -0.195003 C 30.815326 26.602406 11.003914 -0.160093 C 23.578465 7.177542 21.216805 0.615989 C 20.977575 7.468268 25.448628 0.614381 C 13.069307 4.996120 27.701103 0.200059 C 13.376329 5.153868 26.351769 -0.175689 C 23.376716 5.371586 17.907678 -0.152022 C 14.640270 5.550194 25.970110 -0.125818 C 21.725575 5.417868 15.998730 0.057265 C 23.138465 6.716031 19.862582 -0.044933 C 17.006167 6.253542 26.499413 0.086459 C 15.289189 5.723586 28.222910 -0.132066 C 22.593190 5.068801 14.974018 -0.128763 C 22.227827 5.861453 17.341219 0.090549 C 22.003916 7.274342 19.293841 -0.099220 C 19.924508 4.877483 14.502403 -0.195935 C 18.526286 7.343439 25.015798 -0.086936 C 22.128746 4.634668 13.746581 -0.183801 C 15.638907 5.818757 26.898999 0.054029 C 19.595649 7.049128 25.795413 -0.036045 C 20.789190 4.532001 13.518759 0.201692 C 17.250937 6.965365 25.350850 -0.149311 C 23.796509 5.782253 19.145871 -0.091755 C 21.550227 6.848357 18.043263 -0.159990 C 19.361308 6.390431 26.967443 -0.092381 C 20.404597 5.342253 15.741574 -0.133386 C 14.022640 5.318786 28.633903 -0.195003 C 18.073574 5.990194 27.300214 -0.160093 C 7.282165 9.118758 11.375795 0.615989 C 4.681275 8.828032 7.143972 0.614382 C 29.365607 11.300180 4.891497 0.200060 C 29.672629 11.142432 6.240831 -0.175688 C 7.080416 10.924714 14.684922 -0.152023 C 30.936570 10.746106 6.622490 -0.125818 C 5.429275 10.878432 16.593870 0.057265 C 6.842165 9.580269 12.730018 -0.044934 C 0.709867 10.042758 6.093187 0.086460 C 31.585489 10.572714 4.369690 -0.132066 C 6.296890 11.227499 17.618582 -0.128763 C 5.931527 10.434847 15.251381 0.090550 C 5.707616 9.021958 13.298759 -0.099219 C 3.628208 11.418817 18.090197 -0.195935 C 2.229986 8.952861 7.576802 -0.086936 C 5.832446 11.661632 18.846019 -0.183801 C 31.935207 10.477543 5.693601 0.054029 C 3.299349 9.247172 6.797187 -0.036046 C 4.492890 11.764299 19.073841 0.201692 C 0.954637 9.330935 7.241750 -0.149311 C 7.500209 10.514047 13.446729 -0.091756 C 5.253927 9.447943 14.549337 -0.159990 C 3.065008 9.905869 5.625157 -0.092381 C 4.108297 10.954047 16.851026 -0.133386 C 30.318940 10.977514 3.958697 -0.195003 C 1.777274 10.306106 5.292386 -0.160093 C 9.014135 23.473842 27.672095 0.615990 C 11.615025 23.764568 23.440272 0.614382 C 19.523293 21.292420 21.187797 0.200060 C 19.216271 21.450168 22.537131 -0.175688 C 9.215884 21.667886 30.981222 -0.152022 C 17.952330 21.846494 22.918790 -0.125818 C 10.867025 21.714168 0.297570 0.057265 C 9.454135 23.012331 29.026318 -0.044934 C 15.586433 22.549842 22.389487 0.086461 C 17.303411 22.019886 20.665990 -0.132066 C 9.999410 21.365101 1.322282 -0.128762 C 10.364773 22.157753 31.547681 0.090550 C 10.588684 23.570642 29.595059 -0.099220 C 12.668092 21.173783 1.793897 -0.195935 C 14.066314 23.639739 23.873102 -0.086936 C 10.463854 20.930968 2.549719 -0.183801 C 16.953693 22.115057 21.989901 0.054028 C 12.996951 23.345428 23.093487 -0.036047 C 11.803410 20.828301 2.777541 0.201691 C 15.341663 23.261665 23.538050 -0.149310 C 8.796091 22.078553 29.743029 -0.091754 C 11.042373 23.144657 30.845637 -0.159990 C 13.231292 22.686731 21.921457 -0.092380 C 12.188003 21.638553 0.554726 -0.133386 C 18.569960 21.615086 20.254997 -0.195003 C 14.519026 22.286494 21.588686 -0.160093 C 4.920505 25.310435 25.415058 0.616034 C 9.152328 27.911325 25.124332 0.614389 C 11.404803 3.226993 27.596480 0.200061 C 10.055469 2.919971 27.438732 -0.175688 C 1.611378 25.512184 27.221014 -0.152026 C 9.673810 1.656030 27.042406 -0.125817 C 32.295030 27.163325 27.174732 0.057268 C 3.566282 25.750435 25.876569 -0.044928 C 10.203113 31.882733 26.339058 0.086463 C 11.926610 1.007111 26.869014 -0.132066 C 31.270318 26.295710 27.523799 -0.128763 C 1.044919 26.661073 26.731147 0.090544 C 2.997541 26.884984 25.318258 -0.099216 C 30.798703 28.964392 27.715117 -0.195936 C 8.719498 30.362614 25.249161 -0.086932 C 30.042881 26.760154 27.957932 -0.183802 C 10.602699 0.657393 26.773843 0.054027 C 9.499113 29.293251 25.543472 -0.036047 C 29.815059 28.099710 28.060599 0.201690 C 9.054550 31.637963 25.627235 -0.149309 C 2.849571 25.092391 26.810347 -0.091762 C 1.746963 27.338673 25.744243 -0.159995 C 10.671143 29.527592 26.202169 -0.092379 C 32.037874 28.484303 27.250347 -0.133387 C 12.337603 2.273660 27.273814 -0.195002 C 11.003914 30.815326 26.602406 -0.160092 C 21.216805 23.578465 7.177542 0.615989 C 25.448628 20.977575 7.468268 0.614382 C 27.701103 13.069307 4.996120 0.200059 C 26.351769 13.376329 5.153868 -0.175689 C 17.907678 23.376716 5.371586 -0.152023 C 25.970110 14.640270 5.550194 -0.125818 C 15.998730 21.725575 5.417868 0.057265 C 19.862582 23.138465 6.716031 -0.044933 C 26.499413 17.006167 6.253542 0.086460 C 28.222910 15.289189 5.723586 -0.132066 C 14.974018 22.593190 5.068801 -0.128763 C 17.341219 22.227827 5.861453 0.090549 C 19.293841 22.003916 7.274342 -0.099219 C 14.502403 19.924508 4.877483 -0.195935 C 25.015798 18.526286 7.343439 -0.086936 C 13.746581 22.128746 4.634668 -0.183802 C 26.898999 15.638907 5.818757 0.054029 C 25.795413 19.595649 7.049128 -0.036046 C 13.518759 20.789190 4.532001 0.201691 C 25.350850 17.250937 6.965365 -0.149311 C 19.145871 23.796509 5.782253 -0.091755 C 18.043263 21.550227 6.848357 -0.159990 C 26.967443 19.361308 6.390431 -0.092380 C 15.741574 20.404597 5.342253 -0.133386 C 28.633903 14.022640 5.318786 -0.195003 C 27.300214 18.073574 5.990194 -0.160093 C 11.375795 7.282165 9.118758 0.615989 C 7.143972 4.681275 8.828032 0.614381 C 4.891497 29.365607 11.300180 0.200060 C 6.240831 29.672629 11.142432 -0.175689 C 14.684922 7.080416 10.924714 -0.152023 C 6.622490 30.936570 10.746106 -0.125819 C 16.593870 5.429275 10.878432 0.057265 C 12.730018 6.842165 9.580269 -0.044934 C 6.093187 0.709867 10.042758 0.086460 C 4.369690 31.585489 10.572714 -0.132066 C 17.618582 6.296890 11.227499 -0.128763 C 15.251381 5.931527 10.434847 0.090549 C 13.298759 5.707616 9.021958 -0.099219 C 18.090197 3.628208 11.418817 -0.195935 C 7.576802 2.229986 8.952861 -0.086936 C 18.846019 5.832446 11.661632 -0.183801 C 5.693601 31.935207 10.477543 0.054028 C 6.797187 3.299349 9.247172 -0.036046 C 19.073841 4.492890 11.764299 0.201692 C 7.241750 0.954637 9.330935 -0.149311 C 13.446729 7.500209 10.514047 -0.091755 C 14.549337 5.253927 9.447943 -0.159990 C 5.625157 3.065008 9.905869 -0.092381 C 16.851026 4.108297 10.954047 -0.133386 C 3.958697 30.318940 10.977514 -0.195002 C 5.292386 1.777274 10.306106 -0.160093 C 27.672095 9.014135 23.473842 0.615989 C 23.440272 11.615025 23.764568 0.614381 C 21.187797 19.523293 21.292420 0.200060 C 22.537131 19.216271 21.450168 -0.175688 C 30.981222 9.215884 21.667886 -0.152023 C 22.918790 17.952330 21.846494 -0.125817 C 0.297570 10.867025 21.714168 0.057265 C 29.026318 9.454135 23.012331 -0.044934 C 22.389487 15.586433 22.549842 0.086460 C 20.665990 17.303411 22.019886 -0.132066 C 1.322282 9.999410 21.365101 -0.128763 C 31.547681 10.364773 22.157753 0.090549 C 29.595059 10.588684 23.570642 -0.099219 C 1.793897 12.668092 21.173783 -0.195935 C 23.873102 14.066314 23.639739 -0.086936 C 2.549719 10.463854 20.930968 -0.183801 C 21.989901 16.953693 22.115057 0.054029 C 23.093487 12.996951 23.345428 -0.036046 C 2.777541 11.803410 20.828301 0.201691 C 23.538050 15.341663 23.261665 -0.149310 C 29.743029 8.796091 22.078553 -0.091755 C 30.845637 11.042373 23.144657 -0.159990 C 21.921457 13.231292 22.686731 -0.092381 C 0.554726 12.188003 21.638553 -0.133386 C 20.254997 18.569960 21.615086 -0.195003 C 21.588686 14.519026 22.286494 -0.160093 C 25.415058 4.920505 25.310435 0.615989 C 25.124332 9.152328 27.911325 0.614381 C 27.596480 11.404803 3.226993 0.200060 C 27.438732 10.055469 2.919971 -0.175689 C 27.221014 1.611378 25.512184 -0.152023 C 27.042406 9.673810 1.656030 -0.125818 C 27.174732 32.295030 27.163325 0.057264 C 25.876569 3.566282 25.750435 -0.044934 C 26.339058 10.203113 31.882733 0.086460 C 26.869014 11.926610 1.007111 -0.132066 C 27.523799 31.270318 26.295710 -0.128763 C 26.731147 1.044919 26.661073 0.090550 C 25.318258 2.997541 26.884984 -0.099220 C 27.715117 30.798703 28.964392 -0.195935 C 25.249161 8.719498 30.362614 -0.086936 C 27.957932 30.042881 26.760154 -0.183800 C 26.773843 10.602699 0.657393 0.054029 C 25.543472 9.499113 29.293251 -0.036046 C 28.060599 29.815059 28.099710 0.201692 C 25.627235 9.054550 31.637963 -0.149311 C 26.810347 2.849571 25.092391 -0.091755 C 25.744243 1.746963 27.338673 -0.159990 C 26.202169 10.671143 29.527592 -0.092381 C 27.250347 32.037874 28.484303 -0.133387 C 27.273814 12.337603 2.273660 -0.195003 C 26.602406 11.003914 30.815326 -0.160093 C 7.177542 21.216805 23.578465 0.615990 C 7.468268 25.448628 20.977575 0.614372 C 4.996120 27.701103 13.069307 0.200060 C 5.153868 26.351769 13.376329 -0.175687 C 5.371586 17.907678 23.376716 -0.152022 C 5.550194 25.970110 14.640270 -0.125818 C 5.417868 15.998730 21.725575 0.057265 C 6.716031 19.862582 23.138465 -0.044934 C 6.253542 26.499413 17.006167 0.086460 C 5.723586 28.222910 15.289189 -0.132067 C 5.068801 14.974018 22.593190 -0.128763 C 5.861453 17.341219 22.227827 0.090550 C 7.274342 19.293841 22.003916 -0.099220 C 4.877483 14.502403 19.924508 -0.195935 C 7.343439 25.015798 18.526286 -0.086936 C 4.634668 13.746581 22.128746 -0.183801 C 5.818757 26.898999 15.638907 0.054029 C 7.049128 25.795413 19.595649 -0.036044 C 4.532001 13.518759 20.789190 0.201692 C 6.965365 25.350850 17.250937 -0.149311 C 5.782253 19.145871 23.796509 -0.091754 C 6.848357 18.043263 21.550227 -0.159990 C 6.390431 26.967443 19.361308 -0.092379 C 5.342253 15.741574 20.404597 -0.133386 C 5.318786 28.633903 14.022640 -0.195003 C 5.990194 27.300214 18.073574 -0.160093 C 9.118758 11.375795 7.282165 0.615989 C 8.828032 7.143972 4.681275 0.614381 C 11.300180 4.891497 29.365607 0.200059 C 11.142432 6.240831 29.672629 -0.175688 C 10.924714 14.684922 7.080416 -0.152023 C 10.746106 6.622490 30.936570 -0.125818 C 10.878432 16.593870 5.429275 0.057265 C 9.580269 12.730018 6.842165 -0.044933 C 10.042758 6.093187 0.709867 0.086460 C 10.572714 4.369690 31.585489 -0.132066 C 11.227499 17.618582 6.296890 -0.128764 C 10.434847 15.251381 5.931527 0.090549 C 9.021958 13.298759 5.707616 -0.099219 C 11.418817 18.090197 3.628208 -0.195934 C 8.952861 7.576802 2.229986 -0.086936 C 11.661632 18.846019 5.832446 -0.183803 C 10.477543 5.693601 31.935207 0.054029 C 9.247172 6.797187 3.299349 -0.036045 C 11.764299 19.073841 4.492890 0.201692 C 9.330935 7.241750 0.954637 -0.149311 C 10.514047 13.446729 7.500209 -0.091755 C 9.447943 14.549337 5.253927 -0.159990 C 9.905869 5.625157 3.065008 -0.092381 C 10.954047 16.851026 4.108297 -0.133385 C 10.977514 3.958697 30.318940 -0.195003 C 10.306106 5.292386 1.777274 -0.160093 C 23.473842 27.672095 9.014135 0.615989 C 23.764568 23.440272 11.615025 0.614381 C 21.292420 21.187797 19.523293 0.200059 C 21.450168 22.537131 19.216271 -0.175689 C 21.667886 30.981222 9.215884 -0.152023 C 21.846494 22.918790 17.952330 -0.125818 C 21.714168 0.297570 10.867025 0.057265 C 23.012331 29.026318 9.454135 -0.044933 C 22.549842 22.389487 15.586433 0.086460 C 22.019886 20.665990 17.303411 -0.132066 C 21.365101 1.322282 9.999410 -0.128763 C 22.157753 31.547681 10.364773 0.090549 C 23.570642 29.595059 10.588684 -0.099219 C 21.173783 1.793897 12.668092 -0.195935 C 23.639739 23.873102 14.066314 -0.086936 C 20.930968 2.549719 10.463854 -0.183801 C 22.115057 21.989901 16.953693 0.054029 C 23.345428 23.093487 12.996951 -0.036045 C 20.828301 2.777541 11.803410 0.201692 C 23.261665 23.538050 15.341663 -0.149310 C 22.078553 29.743029 8.796091 -0.091756 C 23.144657 30.845637 11.042373 -0.159990 C 22.686731 21.921457 13.231292 -0.092381 C 21.638553 0.554726 12.188003 -0.133386 C 21.615086 20.254997 18.569960 -0.195003 C 22.286494 21.588686 14.519026 -0.160093 N 28.070703 4.521897 20.818197 -0.195476 N 20.818197 28.070703 4.521897 -0.195476 N 4.521897 20.818197 28.070703 -0.195476 N 11.774403 11.774403 11.774403 -0.195476 N 4.028119 4.028119 4.028119 -0.196150 N 12.268181 28.564481 20.324419 -0.196151 N 28.564481 20.324419 12.268181 -0.196151 N 20.324419 12.268181 28.564481 -0.196150 N 4.521897 28.070703 11.774403 -0.195476 N 11.774403 4.521897 28.070703 -0.195476 N 28.070703 11.774403 4.521897 -0.195476 N 20.818197 20.818197 20.818197 -0.195476 N 28.564481 28.564481 28.564481 -0.196151 N 20.324419 4.028119 12.268181 -0.196150 N 4.028119 12.268181 20.324419 -0.196150 N 12.268181 20.324419 4.028119 -0.196151 O 8.317957 6.681809 27.199828 -0.540533 O 4.841631 8.113276 24.520391 -0.560214 O 6.536446 8.033098 27.112154 -0.560764 O 5.606579 7.128328 22.674020 -0.552441 O 7.978343 25.910791 10.903528 -0.540531 O 11.454669 24.479324 8.224091 -0.560211 O 9.759854 24.559502 10.815854 -0.560762 O 10.689721 25.464272 6.377720 -0.552438 O 24.274643 22.978109 21.689072 -0.540533 O 27.750969 24.409576 24.368509 -0.560214 O 26.056154 24.329398 21.776746 -0.560764 O 26.986021 23.424628 26.214880 -0.552441 O 24.614257 9.614491 5.392772 -0.540533 O 21.137931 8.183024 8.072209 -0.560214 O 22.832746 8.263202 5.480446 -0.560765 O 21.902879 9.167972 9.918580 -0.552441 O 27.199828 8.317957 6.681809 -0.540533 O 24.520391 4.841631 8.113276 -0.560214 O 27.112154 6.536446 8.033098 -0.560765 O 22.674020 5.606579 7.128328 -0.552441 O 10.903528 7.978343 25.910791 -0.540533 O 8.224091 11.454669 24.479324 -0.560214 O 10.815854 9.759854 24.559502 -0.560765 O 6.377720 10.689721 25.464272 -0.552441 O 21.689072 24.274643 22.978109 -0.540533 O 24.368509 27.750969 24.409576 -0.560214 O 21.776746 26.056154 24.329398 -0.560764 O 26.214880 26.986021 23.424628 -0.552440 O 5.392772 24.614257 9.614491 -0.540561 O 8.072209 21.137931 8.183024 -0.560217 O 5.480446 22.832746 8.263202 -0.560894 O 9.918580 21.902879 9.167972 -0.552436 O 6.681809 27.199828 8.317957 -0.540530 O 8.113276 24.520391 4.841631 -0.560217 O 8.033098 27.112154 6.536446 -0.560761 O 7.128328 22.674020 5.606579 -0.552421 O 25.910791 10.903528 7.978343 -0.540533 O 24.479324 8.224091 11.454669 -0.560214 O 24.559502 10.815854 9.759854 -0.560765 O 25.464272 6.377720 10.689721 -0.552441 O 22.978109 21.689072 24.274643 -0.540533 O 24.409576 24.368509 27.750969 -0.560213 O 24.329398 21.776746 26.056154 -0.560764 O 23.424628 26.214880 26.986021 -0.552441 O 9.614491 5.392772 24.614257 -0.540533 O 8.183024 8.072209 21.137931 -0.560214 O 8.263202 5.480446 22.832746 -0.560764 O 9.167972 9.918580 21.902879 -0.552441 O 8.074165 8.222135 24.370465 -1.042598 O 8.222135 24.370465 8.074165 -1.042586 O 24.518435 24.518435 24.518435 -1.042598 O 24.370465 8.074165 8.222135 -1.042598 O 24.274643 25.910791 5.392772 -0.540533 O 27.750969 24.479324 8.072209 -0.560214 O 26.056154 24.559502 5.480446 -0.560764 O 26.986021 25.464272 9.918580 -0.552441 O 24.614257 6.681809 21.689072 -0.540533 O 21.137931 8.113276 24.368509 -0.560214 O 22.832746 8.033098 21.776746 -0.560765 O 21.902879 7.128328 26.214880 -0.552441 O 8.317957 9.614491 10.903528 -0.540533 O 4.841631 8.183024 8.224091 -0.560214 O 6.536446 8.263202 10.815854 -0.560764 O 5.606579 9.167972 6.377720 -0.552441 O 7.978343 22.978109 27.199828 -0.540531 O 11.454669 24.409576 24.520391 -0.560211 O 9.759854 24.329398 27.112154 -0.560762 O 10.689721 23.424628 22.674020 -0.552438 O 5.392772 24.274643 25.910791 -0.540561 O 8.072209 27.750969 24.479324 -0.560217 O 5.480446 26.056154 24.559502 -0.560894 O 9.918580 26.986021 25.464272 -0.552436 O 21.689072 24.614257 6.681809 -0.540533 O 24.368509 21.137931 8.113276 -0.560214 O 21.776746 22.832746 8.033098 -0.560764 O 26.214880 21.902879 7.128328 -0.552440 O 10.903528 8.317957 9.614491 -0.540533 O 8.224091 4.841631 8.183024 -0.560214 O 10.815854 6.536446 8.263202 -0.560765 O 6.377720 5.606579 9.167972 -0.552441 O 27.199828 7.978343 22.978109 -0.540533 O 24.520391 11.454669 24.409576 -0.560214 O 27.112154 9.759854 24.329398 -0.560765 O 22.674020 10.689721 23.424628 -0.552441 O 25.910791 5.392772 24.274643 -0.540533 O 24.479324 8.072209 27.750969 -0.560214 O 24.559502 5.480446 26.056154 -0.560765 O 25.464272 9.918580 26.986021 -0.552441 O 6.681809 21.689072 24.614257 -0.540530 O 8.113276 24.368509 21.137931 -0.560217 O 8.033098 21.776746 22.832746 -0.560761 O 7.128328 26.214880 21.902879 -0.552421 O 9.614491 10.903528 8.317957 -0.540533 O 8.183024 8.224091 4.841631 -0.560214 O 8.263202 10.815854 6.536446 -0.560764 O 9.167972 6.377720 5.606579 -0.552441 O 22.978109 27.199828 7.978343 -0.540533 O 24.409576 24.520391 11.454669 -0.560213 O 24.329398 27.112154 9.759854 -0.560764 O 23.424628 22.674020 10.689721 -0.552441 O 24.518435 24.370465 8.222135 -1.042598 O 24.370465 8.222135 24.518435 -1.042598 O 8.074165 8.074165 8.074165 -1.042598 O 8.222135 24.518435 24.370465 -1.042586 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 6.482668 8.758609 25.334554 0.966698 88.435295 0.17011776E+04 0.53083207E+05 16.535241 13.743913 0.052178 1.891891 0.998575 45.196685 123.872699 0.471407 0.416392 -1.127723 -0.039748 0.016242 0.031419 0.053206 -0.039072 -0.074463 0.029486 0.091764 -0.036969 -0.062497 -0.053783 0.116280 21.193135 19.212925 0.112930 3.380103 23.272705 -2.781427 21.093775 0.000000 2 Zn 9.813632 23.833991 9.038254 0.966677 88.437345 0.17012393E+04 0.53085656E+05 16.535523 13.744183 0.052085 1.891856 0.998575 45.197429 123.875688 0.471401 0.416393 -1.127722 0.039764 -0.016238 0.031436 0.053227 -0.039076 0.074443 -0.029497 0.091743 -0.037001 -0.062495 -0.053769 0.116264 21.193480 19.213315 0.113154 -3.380011 23.272769 2.781691 21.094355 0.000000 3 Zn 26.109932 25.054909 23.554346 0.966698 88.435275 0.17011774E+04 0.53083197E+05 16.535238 13.743912 0.052178 1.891891 0.998575 45.196683 123.872684 0.471407 0.416392 -1.127723 0.039749 0.016242 -0.031419 0.053206 0.039073 -0.074463 -0.029486 0.091764 -0.036969 -0.062497 -0.053783 0.116281 21.193124 19.212911 -0.112930 3.380107 23.272684 2.781428 21.093778 0.000000 4 Zn 22.778968 7.537691 7.258046 0.966698 88.435301 0.17011777E+04 0.53083212E+05 16.535242 13.743914 0.052177 1.891891 0.998575 45.196687 123.872707 0.471407 0.416392 -1.127723 -0.039748 -0.016242 -0.031419 0.053206 0.039072 0.074462 0.029486 0.091764 -0.036969 -0.062497 -0.053783 0.116280 21.193133 19.212922 -0.112927 -3.380104 23.272698 -2.781428 21.093778 0.000000 5 Zn 25.334554 6.482668 8.758609 0.966698 88.435292 0.17011776E+04 0.53083207E+05 16.535241 13.743914 0.052178 1.891891 0.998575 45.196685 123.872700 0.471407 0.416392 -1.127723 0.031419 -0.039748 0.016242 0.053206 -0.074462 0.029486 -0.039072 -0.064367 -0.119162 -0.062497 -0.053783 0.116280 21.193131 21.093775 3.380104 -2.781427 19.212922 0.112928 23.272695 0.000000 6 Zn 9.038254 9.813632 23.833991 0.966698 88.435306 0.17011777E+04 0.53083213E+05 16.535243 13.743914 0.052177 1.891891 0.998575 45.196687 123.872708 0.471407 0.416392 -1.127723 0.031419 0.039748 -0.016242 0.053206 0.074463 -0.029486 -0.039072 -0.064366 -0.119161 -0.062497 -0.053783 0.116280 21.193137 21.093782 -3.380108 2.781425 19.212932 0.112930 23.272698 0.000000 7 Zn 23.554346 26.109932 25.054909 0.966698 88.435297 0.17011776E+04 0.53083208E+05 16.535242 13.743914 0.052177 1.891891 0.998575 45.196685 123.872704 0.471407 0.416392 -1.127723 -0.031419 0.039748 0.016242 0.053206 -0.074462 -0.029485 0.039072 -0.064366 -0.119161 -0.062496 -0.053783 0.116280 21.193132 21.093770 3.380104 2.781428 19.212924 -0.112928 23.272701 0.000000 8 Zn 7.258372 22.778968 7.537691 0.966773 88.422720 0.17009810E+04 0.53075388E+05 16.533658 13.743024 0.052812 1.892084 0.998572 45.194009 123.862234 0.471429 0.416386 -1.127731 -0.031533 -0.039698 -0.016167 0.053213 0.074455 0.029409 0.039019 -0.064043 -0.119596 -0.062333 -0.053887 0.116220 21.190485 21.087553 -3.379732 -2.776217 19.215021 -0.114386 23.268880 0.000000 9 Zn 8.758609 25.334554 6.482668 0.966685 88.436357 0.17012041E+04 0.53084248E+05 16.535366 13.744014 0.052229 1.891903 0.998575 45.197027 123.873937 0.471406 0.416392 -1.127723 0.016241 0.031438 -0.039756 0.053223 0.029484 -0.039068 -0.074450 -0.027353 0.156144 -0.062502 -0.053763 0.116265 21.193306 23.272661 -2.781480 0.112909 21.094259 3.379985 19.212998 0.000000 10 Zn 23.833991 9.038254 9.813632 0.966698 88.435305 0.17011778E+04 0.53083215E+05 16.535243 13.743914 0.052177 1.891891 0.998575 45.196688 123.872710 0.471407 0.416392 -1.127723 -0.016242 0.031419 0.039748 0.053206 -0.029486 -0.039072 0.074463 -0.027397 0.156130 -0.062497 -0.053783 0.116280 21.193134 23.272695 2.781431 0.112929 21.093782 -3.380105 19.212923 0.000000 11 Zn 25.054909 23.554346 26.109932 0.966698 88.435287 0.17011775E+04 0.53083202E+05 16.535240 13.743913 0.052178 1.891891 0.998575 45.196684 123.872693 0.471407 0.416392 -1.127723 0.016242 -0.031419 0.039748 0.053206 -0.029486 0.039072 -0.074462 -0.027399 0.156131 -0.062497 -0.053784 0.116280 21.193127 23.272690 2.781425 -0.112925 21.093770 3.380106 19.212921 0.000000 12 Zn 7.537691 7.258046 22.778968 0.966698 88.435289 0.17011775E+04 0.53083203E+05 16.535240 13.743913 0.052178 1.891891 0.998575 45.196684 123.872693 0.471407 0.416392 -1.127723 -0.016242 -0.031419 -0.039748 0.053206 0.029486 0.039072 0.074462 -0.027398 0.156130 -0.062497 -0.053783 0.116280 21.193133 23.272700 -2.781426 -0.112931 21.093778 -3.380103 19.212923 0.000000 13 Zn 9.217839 7.078461 25.514139 0.964573 85.429510 0.17191160E+04 0.53714908E+05 16.166763 13.806007 0.080255 1.904734 0.998273 44.890697 122.602106 0.471470 0.415779 -1.129586 0.024201 -0.024201 0.024201 0.041917 -0.054817 0.054817 -0.054817 -0.000000 -0.000000 -0.054817 -0.054817 0.109634 20.111295 20.111295 0.122516 -0.122519 20.111297 0.122517 20.111293 -0.000000 14 Zn 7.078461 25.514139 9.217839 0.964586 85.429017 0.17190823E+04 0.53713583E+05 16.166704 13.805874 0.080248 1.904738 0.998273 44.890265 122.600541 0.471472 0.415779 -1.129586 -0.024202 0.024200 0.024197 0.041915 -0.054811 -0.054807 0.054811 -0.000000 0.000013 -0.054814 -0.054805 0.109619 20.111320 20.111533 0.122437 0.122256 20.111310 -0.122455 20.111116 -0.000000 15 Zn 23.374761 23.374761 23.374761 0.964573 85.429508 0.17191161E+04 0.53714911E+05 16.166762 13.806007 0.080255 1.904734 0.998273 44.890698 122.602110 0.471470 0.415779 -1.129586 -0.024200 -0.024201 -0.024201 0.041917 0.054817 0.054817 0.054817 0.000000 -0.000001 -0.054817 -0.054816 0.109634 20.111289 20.111284 -0.122516 -0.122516 20.111288 -0.122515 20.111295 -0.000000 16 Zn 25.514139 9.217839 7.078461 0.964573 85.429500 0.17191159E+04 0.53714903E+05 16.166761 13.806006 0.080256 1.904734 0.998273 44.890696 122.602099 0.471470 0.415779 -1.129586 0.024201 0.024201 -0.024201 0.041917 0.054817 -0.054817 -0.054817 0.000000 0.000000 -0.054817 -0.054817 0.109634 20.111289 20.111287 -0.122517 0.122517 20.111291 0.122519 20.111290 -0.000000 17 Zn 26.109932 23.833991 7.258046 0.966698 88.435275 0.17011774E+04 0.53083198E+05 16.535238 13.743912 0.052178 1.891891 0.998575 45.196683 123.872685 0.471407 0.416392 -1.127723 0.039749 -0.016242 -0.031419 0.053206 -0.039073 -0.074463 0.029486 0.091764 -0.036969 -0.062497 -0.053783 0.116281 21.193125 19.212911 0.112930 3.380107 23.272684 -2.781428 21.093778 0.000000 18 Zn 22.778968 8.758609 23.554346 0.966698 88.435302 0.17011778E+04 0.53083213E+05 16.535242 13.743914 0.052177 1.891891 0.998575 45.196687 123.872708 0.471407 0.416392 -1.127723 -0.039748 0.016242 -0.031419 0.053206 -0.039072 0.074462 -0.029486 0.091764 -0.036969 -0.062497 -0.053783 0.116280 21.193133 19.212923 0.112927 -3.380104 23.272698 2.781428 21.093778 0.000000 19 Zn 6.482668 7.537691 9.038254 0.966698 88.435295 0.17011776E+04 0.53083206E+05 16.535241 13.743913 0.052178 1.891891 0.998575 45.196685 123.872698 0.471407 0.416392 -1.127723 -0.039748 -0.016242 0.031419 0.053206 0.039072 -0.074463 -0.029486 0.091764 -0.036969 -0.062497 -0.053783 0.116280 21.193135 19.212925 -0.112930 3.380103 23.272704 2.781427 21.093775 0.000000 20 Zn 9.813632 25.054909 25.334554 0.966677 88.437345 0.17012393E+04 0.53085656E+05 16.535523 13.744183 0.052085 1.891856 0.998575 45.197429 123.875688 0.471401 0.416393 -1.127722 0.039764 0.016238 0.031436 0.053227 0.039076 0.074443 0.029497 0.091743 -0.037001 -0.062495 -0.053769 0.116264 21.193480 19.213315 -0.113154 -3.380011 23.272769 -2.781691 21.094355 0.000000 21 Zn 7.258372 26.109932 23.833991 0.966773 88.422720 0.17009810E+04 0.53075388E+05 16.533658 13.743024 0.052812 1.892084 0.998572 45.194009 123.862234 0.471429 0.416386 -1.127731 -0.031533 0.039698 -0.016167 0.053213 -0.074455 0.029409 -0.039019 -0.064043 -0.119596 -0.062333 -0.053887 0.116220 21.190485 21.087554 3.379732 -2.776217 19.215021 0.114386 23.268880 0.000000 22 Zn 23.554346 22.778968 8.758609 0.966698 88.435298 0.17011776E+04 0.53083209E+05 16.535243 13.743914 0.052177 1.891891 0.998575 45.196685 123.872705 0.471407 0.416392 -1.127723 -0.031419 -0.039748 0.016242 0.053206 0.074462 -0.029485 -0.039072 -0.064366 -0.119161 -0.062496 -0.053783 0.116280 21.193132 21.093770 -3.380104 2.781428 19.212924 0.112928 23.272702 0.000000 23 Zn 9.038254 6.482668 7.537691 0.966698 88.435306 0.17011777E+04 0.53083213E+05 16.535243 13.743914 0.052177 1.891891 0.998575 45.196687 123.872708 0.471407 0.416392 -1.127723 0.031419 -0.039748 -0.016242 0.053206 -0.074463 -0.029486 0.039072 -0.064366 -0.119161 -0.062497 -0.053783 0.116280 21.193137 21.093782 3.380108 2.781426 19.212932 -0.112930 23.272698 0.000000 24 Zn 25.334554 9.813632 25.054909 0.966698 88.435292 0.17011776E+04 0.53083207E+05 16.535241 13.743913 0.052178 1.891891 0.998575 45.196685 123.872700 0.471407 0.416392 -1.127723 0.031419 0.039748 0.016242 0.053206 0.074462 0.029486 0.039072 -0.064367 -0.119162 -0.062497 -0.053783 0.116280 21.193131 21.093775 -3.380104 -2.781427 19.212922 -0.112928 23.272696 0.000000 25 Zn 23.833991 7.258046 26.109932 0.966698 88.435305 0.17011778E+04 0.53083215E+05 16.535243 13.743914 0.052177 1.891891 0.998575 45.196688 123.872710 0.471407 0.416392 -1.127723 -0.016242 -0.031419 0.039748 0.053206 0.029486 -0.039072 -0.074463 -0.027397 0.156130 -0.062497 -0.053783 0.116280 21.193134 23.272695 -2.781431 0.112929 21.093782 3.380105 19.212924 0.000000 26 Zn 8.758609 23.554346 22.778968 0.966685 88.436357 0.17012041E+04 0.53084248E+05 16.535366 13.744014 0.052229 1.891903 0.998575 45.197027 123.873937 0.471406 0.416392 -1.127723 0.016241 -0.031438 -0.039756 0.053223 -0.029484 -0.039068 0.074450 -0.027353 0.156144 -0.062502 -0.053763 0.116265 21.193306 23.272661 2.781480 0.112909 21.094259 -3.379985 19.212998 0.000000 27 Zn 7.537691 9.038254 6.482668 0.966698 88.435289 0.17011775E+04 0.53083203E+05 16.535240 13.743913 0.052178 1.891891 0.998575 45.196684 123.872693 0.471407 0.416392 -1.127723 -0.016242 0.031419 -0.039748 0.053206 -0.029486 0.039072 -0.074462 -0.027398 0.156130 -0.062497 -0.053783 0.116280 21.193133 23.272700 2.781426 -0.112931 21.093778 3.380103 19.212923 0.000000 28 Zn 25.054909 25.334554 9.813632 0.966698 88.435287 0.17011775E+04 0.53083203E+05 16.535240 13.743913 0.052178 1.891891 0.998575 45.196684 123.872694 0.471407 0.416392 -1.127723 0.016242 0.031419 0.039748 0.053206 0.029486 0.039072 0.074462 -0.027399 0.156131 -0.062497 -0.053784 0.116280 21.193127 23.272690 -2.781425 -0.112925 21.093770 -3.380106 19.212921 0.000000 29 Zn 23.374761 25.514139 7.078461 0.964573 85.429507 0.17191161E+04 0.53714911E+05 16.166762 13.806007 0.080255 1.904734 0.998273 44.890698 122.602110 0.471470 0.415779 -1.129586 -0.024200 0.024201 -0.024201 0.041917 -0.054817 0.054817 -0.054817 0.000000 -0.000001 -0.054817 -0.054816 0.109634 20.111289 20.111283 0.122516 -0.122517 20.111288 0.122515 20.111295 -0.000000 30 Zn 25.514139 7.078461 23.374761 0.964573 85.429500 0.17191159E+04 0.53714903E+05 16.166761 13.806006 0.080256 1.904734 0.998273 44.890696 122.602099 0.471470 0.415779 -1.129586 0.024201 -0.024201 -0.024201 0.041917 -0.054817 -0.054817 0.054817 0.000000 0.000000 -0.054817 -0.054817 0.109634 20.111289 20.111287 0.122517 0.122517 20.111291 -0.122519 20.111290 -0.000000 31 Zn 9.217839 9.217839 9.217839 0.964573 85.429510 0.17191160E+04 0.53714908E+05 16.166763 13.806007 0.080255 1.904734 0.998273 44.890697 122.602106 0.471470 0.415779 -1.129586 0.024201 0.024201 0.024201 0.041917 0.054817 0.054817 0.054817 -0.000000 -0.000000 -0.054817 -0.054817 0.109634 20.111295 20.111295 -0.122516 -0.122519 20.111297 -0.122517 20.111293 -0.000000 32 Zn 7.078461 23.374761 25.514139 0.964586 85.429017 0.17190823E+04 0.53713583E+05 16.166704 13.805874 0.080248 1.904738 0.998273 44.890265 122.600541 0.471472 0.415779 -1.129586 -0.024202 -0.024200 0.024197 0.041915 0.054811 -0.054807 -0.054811 -0.000000 0.000013 -0.054814 -0.054805 0.109619 20.111320 20.111533 -0.122437 0.122256 20.111310 0.122455 20.111116 -0.000000 33 H 29.023710 4.989927 23.183116 0.128753 1.045716 0.73719293E+01 0.70910939E+02 1.708520 1.591313 -0.889122 2.468498 0.998751 3.366165 9.329512 0.494325 1.288135 -0.707736 -0.025109 -0.002083 0.028948 0.038377 0.005163 -0.002213 0.001241 0.017763 0.038919 -0.016866 0.003447 0.013419 1.819397 2.101668 0.305063 -0.440438 1.542916 -0.147204 1.813608 -0.000000 34 H 7.587557 4.745483 31.448600 0.107416 1.245096 0.95750756E+01 0.97860616E+02 1.877058 1.783638 -1.165769 2.320457 0.995565 3.627194 10.203362 0.480992 1.245955 -0.717039 0.018492 -0.023623 0.017140 0.034550 -0.010915 -0.003296 -0.009116 -0.004976 0.010159 -0.016500 0.003381 0.013119 1.918989 1.908906 -0.303641 0.102679 1.777789 -0.335440 2.070272 -0.000000 35 H 31.125933 5.638520 23.825191 0.113132 1.113822 0.81784438E+01 0.79123966E+02 1.652334 1.579373 -0.822002 2.487397 0.999367 3.190059 8.301135 0.553527 1.143747 -0.743954 0.003997 0.003123 0.037034 0.037380 0.004988 -0.002599 -0.000389 0.020272 0.039906 -0.017949 0.003915 0.014034 1.681507 1.663969 0.162496 0.222645 1.386743 0.052576 1.993808 -0.000000 36 H 32.217785 5.938372 20.018375 0.108628 1.136243 0.81782106E+01 0.79009103E+02 1.659894 1.566514 -0.846383 2.469694 0.999283 3.224254 8.345425 0.563437 1.125231 -0.748055 0.022546 0.009506 -0.027702 0.036960 0.006985 -0.002250 -0.002594 0.017055 0.039632 -0.017722 0.003508 0.014213 1.717533 2.087765 0.237075 -0.263360 1.394932 -0.084562 1.669901 0.000000 37 H 7.212742 5.130075 1.179852 0.103217 1.152625 0.83264892E+01 0.83146281E+02 1.850270 1.709270 -1.284154 2.262223 0.993326 3.821621 11.040494 0.466160 1.315802 -0.699093 0.033942 0.002341 -0.003842 0.034239 -0.001487 0.000102 -0.005371 0.020619 0.016290 -0.014564 0.006652 0.007912 1.950487 2.620507 0.239161 -0.331838 1.407645 -0.102253 1.823309 0.000000 38 H 5.244149 7.939557 29.137784 0.116030 1.185772 0.84548794E+01 0.82472666E+02 1.719553 1.601166 -0.972081 2.417174 0.998494 3.244960 8.475927 0.552214 1.137094 -0.745115 -0.022043 0.029173 -0.018532 0.040992 -0.015844 -0.001413 -0.006176 0.004034 -0.014575 -0.016313 -0.002490 0.018803 1.791138 1.609643 -0.315259 0.156988 1.836515 -0.466665 1.927256 0.000000 39 H 2.711704 4.807408 1.939260 0.123173 1.199044 0.88165548E+01 0.87467221E+02 1.782039 1.674028 -0.982577 2.413784 0.998589 3.314309 8.916113 0.517967 1.191950 -0.731665 -0.036809 -0.001272 0.001472 0.036861 -0.000904 0.005152 -0.009534 0.030514 -0.001501 -0.019796 0.002329 0.017467 1.857174 2.432033 0.050124 -0.338138 1.384885 -0.075153 1.754604 -0.000001 40 H 2.366223 7.818965 24.662820 0.113511 1.158012 0.84613199E+01 0.82479128E+02 1.686948 1.598587 -0.909993 2.445413 0.998836 3.231510 8.413872 0.554797 1.132572 -0.746510 0.003226 0.020818 0.033701 0.039744 -0.002239 -0.005581 0.013337 0.007191 0.026462 -0.015402 -0.002663 0.018065 1.725953 1.674591 0.158448 0.244041 1.540213 0.332889 1.963055 0.000000 41 H 6.437039 4.413038 3.220149 0.124025 1.101447 0.82118747E+01 0.80796383E+02 1.740573 1.660440 -0.975066 2.424182 0.998125 3.389380 9.365988 0.494449 1.259027 -0.714909 0.025034 -0.006864 0.026092 0.036805 -0.002617 0.005028 -0.005332 0.023078 0.023728 -0.016747 0.002871 0.013876 1.791014 1.845536 -0.003302 0.288632 1.486820 -0.253841 2.040686 0.000000 42 H 0.247704 7.193187 24.095709 0.114559 1.155893 0.84664134E+01 0.82916705E+02 1.719155 1.627001 -0.837142 2.480694 0.999356 3.248274 8.604002 0.533404 1.172485 -0.736722 -0.026042 0.012064 0.022335 0.036367 0.000593 -0.004657 0.013952 0.016238 0.013632 -0.019092 0.004573 0.014519 1.772510 2.245099 -0.024468 -0.285298 1.448805 0.096484 1.623627 -0.000000 43 H 8.268743 5.400594 29.382229 0.101026 1.119925 0.79862295E+01 0.78969586E+02 1.816358 1.673555 -1.291847 2.255201 0.993278 3.836581 11.051639 0.470998 1.315132 -0.698752 0.028466 -0.016258 -0.012932 0.035240 -0.010692 -0.004805 -0.001956 0.001012 0.001044 -0.012630 0.001629 0.011000 1.938829 2.327844 -0.398081 -0.468033 1.586078 0.126475 1.902565 -0.000000 44 H 4.488001 7.229039 31.210674 0.112037 1.196838 0.87008189E+01 0.85459531E+02 1.728390 1.624267 -0.943199 2.427262 0.998617 3.271701 8.567879 0.548428 1.137066 -0.745318 -0.029684 0.017425 0.012955 0.036778 -0.015161 -0.005496 -0.007610 0.003991 0.000327 -0.019749 0.004448 0.015301 1.774911 2.004263 -0.257651 -0.411234 1.524642 -0.000828 1.795828 0.000000 45 H 3.770964 6.208890 21.341634 0.115943 1.154120 0.82290873E+01 0.79538933E+02 1.671575 1.566555 -0.980250 2.413142 0.998539 3.200779 8.257785 0.566640 1.118332 -0.750007 0.028701 -0.008387 -0.026220 0.039769 -0.000828 -0.008524 0.011126 0.009997 0.026738 -0.015308 -0.002639 0.017947 1.741287 2.212383 -0.075989 -0.337697 1.400153 0.105205 1.611326 0.000000 46 H 3.500445 5.602668 32.491563 0.110011 1.202860 0.87661919E+01 0.86323696E+02 1.741372 1.636036 -0.894548 2.450828 0.998748 3.275451 8.608542 0.543227 1.145001 -0.743499 -0.025053 0.009869 -0.024097 0.036135 -0.001514 0.002627 -0.007950 0.029472 0.007218 -0.018912 0.004394 0.014518 1.780559 1.820623 -0.094616 0.270763 1.429345 -0.299010 2.091709 -0.000001 47 H 30.118822 5.266964 19.346967 0.124673 1.181631 0.87067013E+01 0.86237342E+02 1.772706 1.669612 -1.034399 2.390059 0.998349 3.329839 8.994940 0.515057 1.200629 -0.729235 -0.001848 0.000484 -0.036814 0.036863 0.008646 -0.005556 -0.002363 0.012539 0.050666 -0.019129 0.000079 0.019051 1.848500 1.826517 0.122519 0.388900 1.404754 0.079117 2.314229 0.000000 48 H 1.629630 5.527705 20.794079 0.110393 1.166477 0.85075847E+01 0.83044360E+02 1.692239 1.600176 -0.954570 2.419962 0.998534 3.265308 8.508102 0.555958 1.128653 -0.747147 -0.003491 -0.018201 -0.029335 0.034699 0.001778 -0.005035 0.012961 0.014424 0.016995 -0.018077 0.003797 0.014281 1.726571 1.749284 0.132971 0.188236 1.573402 0.362835 1.857028 0.000000 49 H 19.865190 27.602673 6.886816 0.128753 1.045715 0.73719243E+01 0.70910886E+02 1.708520 1.591313 -0.889122 2.468498 0.998751 3.366164 9.329512 0.494325 1.288136 -0.707736 0.025109 0.002083 0.028948 0.038377 0.005163 0.002213 -0.001241 0.017763 0.038919 -0.016866 0.003447 0.013419 1.819397 2.101668 0.305063 0.440438 1.542916 0.147204 1.813608 -0.000000 50 H 8.708743 27.847117 15.152300 0.107416 1.245094 0.95750541E+01 0.97860347E+02 1.877056 1.783636 -1.165769 2.320458 0.995565 3.627190 10.203350 0.480992 1.245956 -0.717038 -0.018492 0.023623 0.017140 0.034551 -0.010915 0.003296 0.009116 -0.004976 0.010159 -0.016500 0.003381 0.013119 1.918987 1.908904 -0.303641 -0.102679 1.777787 0.335440 2.070270 -0.000000 51 H 17.762967 26.954080 7.528891 0.113132 1.113822 0.81784445E+01 0.79123977E+02 1.652335 1.579373 -0.822002 2.487398 0.999367 3.190059 8.301136 0.553527 1.143747 -0.743954 -0.003997 -0.003123 0.037034 0.037380 0.004988 0.002599 0.000388 0.020272 0.039907 -0.017949 0.003915 0.014034 1.681507 1.663969 0.162496 -0.222645 1.386744 -0.052576 1.993808 -0.000000 52 H 16.671115 26.654228 3.722075 0.108628 1.136243 0.81782117E+01 0.79009116E+02 1.659894 1.566514 -0.846382 2.469694 0.999283 3.224254 8.345425 0.563437 1.125231 -0.748055 -0.022546 -0.009506 -0.027702 0.036960 0.006985 0.002249 0.002594 0.017055 0.039632 -0.017722 0.003508 0.014213 1.717533 2.087765 0.237075 0.263360 1.394932 0.084562 1.669901 0.000000 53 H 9.083558 27.462525 17.476152 0.103218 1.152624 0.83264863E+01 0.83146257E+02 1.850271 1.709270 -1.284155 2.262222 0.993326 3.821621 11.040500 0.466159 1.315803 -0.699093 -0.033942 -0.002341 -0.003842 0.034239 -0.001487 -0.000102 0.005371 0.020619 0.016290 -0.014564 0.006652 0.007912 1.950487 2.620507 0.239161 0.331839 1.407645 0.102253 1.823309 0.000000 54 H 11.052151 24.653043 12.841484 0.116029 1.185774 0.84548974E+01 0.82472869E+02 1.719554 1.601166 -0.972084 2.417173 0.998494 3.244965 8.475936 0.552214 1.137092 -0.745116 0.022043 -0.029173 -0.018532 0.040992 -0.015844 0.001413 0.006176 0.004034 -0.014575 -0.016313 -0.002490 0.018803 1.791138 1.609644 -0.315259 -0.156988 1.836514 0.466665 1.927257 0.000000 55 H 13.584596 27.785191 18.235560 0.123173 1.199043 0.88165437E+01 0.87467085E+02 1.782038 1.674027 -0.982575 2.413784 0.998589 3.314307 8.916107 0.517967 1.191950 -0.731665 0.036809 0.001272 0.001472 0.036861 -0.000904 -0.005152 0.009534 0.030514 -0.001501 -0.019796 0.002329 0.017467 1.857173 2.432031 0.050123 0.338138 1.384884 0.075153 1.754603 -0.000001 56 H 13.930077 24.773635 8.366520 0.113511 1.158009 0.84612942E+01 0.82478806E+02 1.686945 1.598584 -0.909990 2.445414 0.998836 3.231506 8.413855 0.554798 1.132571 -0.746510 -0.003226 -0.020818 0.033701 0.039744 -0.002239 0.005581 -0.013337 0.007191 0.026462 -0.015402 -0.002663 0.018065 1.725949 1.674587 0.158448 -0.244040 1.540210 -0.332887 1.963051 0.000000 57 H 9.859261 28.179562 19.516449 0.124025 1.101452 0.82119237E+01 0.80797003E+02 1.740579 1.660445 -0.975071 2.424180 0.998125 3.389390 9.366030 0.494447 1.259029 -0.714908 -0.025034 0.006864 0.026091 0.036805 -0.002617 -0.005028 0.005332 0.023078 0.023727 -0.016747 0.002871 0.013876 1.791019 1.845541 -0.003302 -0.288633 1.486824 0.253842 2.040693 0.000000 58 H 16.048596 25.399413 7.799409 0.114559 1.155892 0.84664010E+01 0.82916557E+02 1.719154 1.627000 -0.837141 2.480695 0.999356 3.248271 8.603994 0.533404 1.172486 -0.736722 0.026042 -0.012064 0.022335 0.036367 0.000593 0.004657 -0.013952 0.016238 0.013632 -0.019092 0.004573 0.014519 1.772509 2.245097 -0.024468 0.285298 1.448804 -0.096483 1.623627 -0.000000 59 H 8.027557 27.192006 13.085929 0.101027 1.119921 0.79861958E+01 0.78969187E+02 1.816356 1.673553 -1.291846 2.255202 0.993278 3.836574 11.051622 0.470997 1.315135 -0.698752 -0.028466 0.016258 -0.012932 0.035240 -0.010692 0.004805 0.001956 0.001012 0.001044 -0.012630 0.001630 0.011000 1.938827 2.327842 -0.398080 0.468032 1.586076 -0.126475 1.902562 -0.000000 60 H 11.808299 25.363561 14.914374 0.112037 1.196840 0.87008352E+01 0.85459731E+02 1.728391 1.624268 -0.943199 2.427261 0.998617 3.271704 8.567889 0.548428 1.137066 -0.745318 0.029684 -0.017425 0.012955 0.036778 -0.015161 0.005496 0.007610 0.003991 0.000327 -0.019749 0.004448 0.015301 1.774913 2.004265 -0.257651 0.411235 1.524643 0.000828 1.795830 0.000000 61 H 12.525336 26.383710 5.045334 0.115944 1.154114 0.82290322E+01 0.79538257E+02 1.671568 1.566549 -0.980243 2.413145 0.998539 3.200770 8.257751 0.566642 1.118331 -0.750007 -0.028701 0.008387 -0.026220 0.039769 -0.000828 0.008524 -0.011126 0.009997 0.026738 -0.015308 -0.002639 0.017947 1.741279 2.212371 -0.075988 0.337694 1.400147 -0.105205 1.611319 0.000000 62 H 12.795855 26.989932 16.195263 0.110011 1.202861 0.87661998E+01 0.86323797E+02 1.741373 1.636037 -0.894548 2.450828 0.998748 3.275452 8.608547 0.543226 1.145002 -0.743499 0.025053 -0.009869 -0.024097 0.036135 -0.001514 -0.002627 0.007950 0.029472 0.007218 -0.018912 0.004394 0.014518 1.780560 1.820624 -0.094616 -0.270763 1.429345 0.299010 2.091710 -0.000001 63 H 18.770078 27.325636 3.050667 0.124673 1.181632 0.87067074E+01 0.86237421E+02 1.772707 1.669613 -1.034399 2.390059 0.998349 3.329840 8.994945 0.515057 1.200630 -0.729235 0.001848 -0.000484 -0.036814 0.036863 0.008646 0.005556 0.002363 0.012539 0.050667 -0.019129 0.000079 0.019051 1.848501 1.826518 0.122519 -0.388900 1.404754 -0.079118 2.314230 0.000000 64 H 14.666670 27.064895 4.497779 0.110393 1.166475 0.85075644E+01 0.83044102E+02 1.692236 1.600173 -0.954569 2.419963 0.998534 3.265305 8.508088 0.555959 1.128652 -0.747147 0.003491 0.018202 -0.029335 0.034699 0.001778 0.005035 -0.012961 0.014424 0.016995 -0.018077 0.003797 0.014281 1.726568 1.749280 0.132970 -0.188236 1.573399 -0.362834 1.857025 0.000000 65 H 3.568890 21.286227 25.705784 0.128753 1.045715 0.73719198E+01 0.70910821E+02 1.708519 1.591312 -0.889118 2.468499 0.998751 3.366163 9.329503 0.494326 1.288134 -0.707736 0.025109 -0.002083 -0.028948 0.038377 -0.005163 -0.002213 -0.001241 0.017763 0.038920 -0.016866 0.003447 0.013419 1.819396 2.101666 -0.305063 -0.440437 1.542914 0.147204 1.813606 -0.000000 66 H 25.005043 21.041783 17.440300 0.107416 1.245096 0.95750785E+01 0.97860652E+02 1.877058 1.783638 -1.165769 2.320457 0.995565 3.627195 10.203365 0.480992 1.245955 -0.717039 -0.018492 -0.023623 -0.017140 0.034550 0.010915 -0.003296 0.009116 -0.004976 0.010159 -0.016500 0.003381 0.013119 1.918989 1.908906 0.303641 0.102680 1.777789 0.335440 2.070273 -0.000000 67 H 1.466667 21.934820 25.063709 0.113132 1.113821 0.81784346E+01 0.79123857E+02 1.652334 1.579372 -0.821999 2.487399 0.999367 3.190057 8.301130 0.553527 1.143747 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0.84664037E+01 0.82916586E+02 1.719154 1.627000 -0.837141 2.480694 0.999356 3.248272 8.603995 0.533404 1.172486 -0.736722 0.022335 -0.026042 0.012064 0.036367 -0.004657 0.013952 0.000593 -0.001303 -0.031173 -0.019092 0.004573 0.014519 1.772509 1.623626 -0.285298 0.096484 2.245097 -0.024468 1.448804 -0.000000 107 H 29.382229 8.268743 5.400594 0.101026 1.119924 0.79862181E+01 0.78969455E+02 1.816358 1.673555 -1.291847 2.255201 0.993278 3.836579 11.051636 0.470997 1.315133 -0.698752 -0.012932 0.028466 -0.016258 0.035240 -0.004805 -0.001956 -0.010692 0.000016 -0.002041 -0.012630 0.001629 0.011000 1.938828 1.902564 -0.468033 0.126475 2.327843 -0.398080 1.586078 -0.000000 108 H 31.210674 4.488001 7.229039 0.112037 1.196839 0.87008249E+01 0.85459606E+02 1.728391 1.624267 -0.943199 2.427261 0.998617 3.271702 8.567883 0.548428 1.137066 -0.745318 0.012955 -0.029684 0.017425 0.036778 -0.005496 -0.007610 -0.015161 -0.001832 -0.006150 -0.019749 0.004448 0.015301 1.774912 1.795829 -0.411234 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0.83264893E+01 0.83146278E+02 1.850270 1.709269 -1.284154 2.262223 0.993326 3.821621 11.040492 0.466160 1.315801 -0.699094 -0.003842 -0.033942 -0.002341 0.034239 -0.000102 0.005371 -0.001487 -0.002165 -0.039074 -0.014564 0.006652 0.007912 1.950486 1.823309 0.331838 0.102253 2.620506 0.239161 1.407645 0.000000 118 H 12.841484 11.052151 24.653043 0.116030 1.185773 0.84548892E+01 0.82472787E+02 1.719555 1.601166 -0.972082 2.417174 0.998494 3.244962 8.475934 0.552213 1.137094 -0.745115 -0.018532 0.022043 -0.029173 0.040992 0.001413 0.006176 -0.015844 -0.009304 0.001237 -0.016313 -0.002490 0.018803 1.791139 1.927257 -0.156988 0.466665 1.609644 -0.315259 1.836516 0.000000 119 H 18.235560 13.584596 27.785191 0.123173 1.199046 0.88165738E+01 0.87467466E+02 1.782042 1.674031 -0.982578 2.413783 0.998589 3.314312 8.916127 0.517966 1.191950 -0.731665 0.001472 0.036809 0.001272 0.036861 -0.005152 0.009534 -0.000904 -0.016007 -0.045021 -0.019796 0.002329 0.017467 1.857177 1.754607 0.338139 0.075153 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1.166477 0.85075836E+01 0.83044346E+02 1.692239 1.600176 -0.954570 2.419962 0.998534 3.265308 8.508102 0.555958 1.128653 -0.747147 -0.029335 0.003491 0.018201 0.034699 0.005035 -0.012961 0.001778 0.001286 -0.030134 -0.018077 0.003797 0.014281 1.726571 1.857028 -0.188236 -0.362835 1.749284 0.132971 1.573402 0.000000 129 H 25.705784 3.568890 21.286227 0.128752 1.045717 0.73719365E+01 0.70911027E+02 1.708521 1.591314 -0.889122 2.468497 0.998751 3.366167 9.329519 0.494325 1.288135 -0.707736 -0.028948 0.025109 -0.002083 0.038377 -0.002213 -0.001241 -0.005163 0.010578 -0.046105 -0.016866 0.003447 0.013419 1.819398 1.813609 -0.440438 0.147204 2.101670 -0.305064 1.542917 -0.000000 130 H 17.440300 25.005043 21.041783 0.107416 1.245095 0.95750699E+01 0.97860540E+02 1.877057 1.783637 -1.165768 2.320458 0.995565 3.627193 10.203357 0.480992 1.245955 -0.717039 -0.017140 -0.018492 -0.023623 0.034550 -0.003296 0.009116 0.010915 0.007568 0.002385 -0.016500 0.003381 0.013119 1.918988 2.070271 0.102679 0.335440 1.908905 0.303641 1.777788 -0.000000 131 H 25.063709 1.466667 21.934820 0.113132 1.113824 0.81784619E+01 0.79124192E+02 1.652337 1.579375 -0.822003 2.487397 0.999367 3.190062 8.301148 0.553526 1.143747 -0.743954 -0.037034 -0.003997 0.003123 0.037380 -0.002599 0.000388 -0.004988 0.009817 -0.050361 -0.017949 0.003915 0.014034 1.681509 1.993811 0.222646 -0.052576 1.663972 -0.162496 1.386745 -0.000000 132 H 28.870525 0.374815 22.234672 0.108629 1.136240 0.81781878E+01 0.79008824E+02 1.659891 1.566512 -0.846381 2.469695 0.999284 3.224250 8.345410 0.563438 1.125230 -0.748055 0.027702 -0.022546 0.009506 0.036960 -0.002250 0.002594 -0.006985 0.011288 -0.045398 -0.017722 0.003508 0.014213 1.717529 1.669898 -0.263359 0.084561 2.087761 -0.237074 1.394930 0.000000 133 H 15.116448 25.379858 21.426375 0.103217 1.152624 0.83264841E+01 0.83146220E+02 1.850270 1.709269 -1.284153 2.262223 0.993326 3.821620 11.040492 0.466160 1.315802 -0.699093 0.003842 -0.033942 0.002341 0.034239 0.000102 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3.231513 8.413886 0.554796 1.132573 -0.746509 -0.033701 -0.003226 0.020818 0.039744 -0.005581 -0.013337 0.002239 0.009635 -0.024017 -0.015402 -0.002663 0.018065 1.725956 1.963058 0.244042 -0.332889 1.674594 -0.158449 1.540216 0.000000 137 H 13.076151 26.155561 20.709338 0.124025 1.101450 0.82119067E+01 0.80796782E+02 1.740576 1.660443 -0.975070 2.424180 0.998125 3.389387 9.366014 0.494448 1.259027 -0.714908 -0.026091 -0.025034 -0.006864 0.036805 0.005028 0.005332 0.002617 0.000325 -0.046481 -0.016747 0.002871 0.013876 1.791017 2.040689 0.288633 0.253842 1.845539 0.003302 1.486822 0.000000 138 H 24.793191 32.344896 23.489487 0.114558 1.155895 0.84664303E+01 0.82916920E+02 1.719157 1.627003 -0.837143 2.480693 0.999356 3.248277 8.604015 0.533403 1.172486 -0.736722 -0.022335 0.026042 0.012064 0.036367 -0.004657 -0.013952 -0.000593 -0.001303 -0.031173 -0.019092 0.004573 0.014519 1.772513 1.623629 -0.285299 -0.096484 2.245103 0.024468 1.448807 -0.000000 139 H 19.506671 24.323857 21.696894 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-0.071316 0.016310 0.055006 11.389816 10.716075 -7.119469 -2.876465 16.022333 2.735772 7.431041 0.000000 1144 O 25.464272 9.918580 26.986021 -0.552441 34.135883 0.45514059E+03 0.10461182E+05 8.263272 6.457553 0.545143 2.236529 0.998459 26.543932 67.507178 0.775620 0.343575 -1.155298 -0.001629 -0.009562 0.021184 0.023299 -0.029793 -0.035362 -0.047065 0.019462 0.028451 -0.076419 0.026575 0.049845 10.620795 5.610809 0.506286 -0.975162 6.557215 -2.088555 19.694361 0.000000 1145 O 6.681809 21.689072 24.614257 -0.540530 34.110958 0.46956097E+03 0.10883934E+05 8.259490 6.609264 0.619425 2.269780 0.997719 26.433526 67.648462 0.757472 0.348855 -1.150181 0.004750 -0.018152 -0.017929 0.025952 -0.044547 0.011497 0.023879 0.020603 0.107785 -0.070013 0.025804 0.044209 10.165859 6.273580 0.211486 -1.751663 12.585905 5.388014 11.638091 0.000000 1146 O 8.113276 24.368509 21.137931 -0.560217 33.046733 0.45871291E+03 0.10559751E+05 8.057967 6.471630 0.576573 2.242053 0.998510 26.734049 67.956117 0.777098 0.342387 -1.156755 -0.011855 0.015942 -0.010108 0.022290 -0.017800 0.009492 -0.035317 -0.008054 -0.199456 -0.077508 0.016842 0.060665 9.957857 7.220343 -3.299213 2.972839 11.003968 -5.115358 11.649259 0.000000 1147 O 8.033098 21.776746 22.832746 -0.560761 36.208053 0.46139994E+03 0.10637180E+05 8.600085 6.494205 0.539484 2.232450 0.998314 26.679063 67.867103 0.775089 0.342772 -1.156425 -0.012832 -0.020706 0.002672 0.024506 0.015641 -0.010673 -0.056123 0.049485 -0.028550 -0.071313 0.016308 0.055005 11.389787 10.716045 7.119460 -2.876458 16.022314 -2.735760 7.431001 0.000000 1148 O 7.128328 26.214880 21.902879 -0.552421 34.135436 0.45514323E+03 0.10461272E+05 8.263270 6.457627 0.544970 2.236470 0.998451 26.543877 67.507431 0.775605 0.343581 -1.155292 0.001611 -0.009564 -0.021165 0.023281 0.029797 -0.035364 0.047070 0.019446 0.028568 -0.076427 0.026557 0.049870 10.620696 5.610837 -0.506237 -0.974340 6.557185 2.088582 19.694066 0.000000 1149 O 9.614491 10.903528 8.317957 -0.540533 34.111162 0.46956530E+03 0.10884062E+05 8.259528 6.609299 0.619410 2.269774 0.997719 26.433625 67.648864 0.757469 0.348856 -1.150180 -0.004755 0.018153 -0.017927 0.025952 -0.044548 -0.011498 -0.023881 0.020605 0.107789 -0.070016 0.025804 0.044211 10.165894 6.273592 0.211499 1.751648 12.585933 -5.388049 11.638156 -0.000000 1150 O 8.183024 8.224091 4.841631 -0.560214 33.046562 0.45870809E+03 0.10559610E+05 8.057937 6.471592 0.576633 2.242076 0.998510 26.733935 67.955671 0.777101 0.342387 -1.156756 0.011850 -0.015948 -0.010104 0.022290 -0.017799 -0.009494 0.035312 -0.008058 -0.199455 -0.077504 0.016841 0.060664 9.957826 7.220365 -3.299263 -2.972808 11.003967 5.115344 11.649147 0.000000 1151 O 8.263202 10.815854 6.536446 -0.560764 36.208267 0.46140488E+03 0.10637324E+05 8.600120 6.494244 0.539470 2.232442 0.998314 26.679179 67.867545 0.775086 0.342773 -1.156424 0.012830 0.020708 0.002673 0.024507 0.015641 0.010673 0.056125 0.049490 -0.028546 -0.071316 0.016310 0.055006 11.389803 10.716066 7.119459 2.876462 16.022309 2.735768 7.431033 0.000000 1152 O 9.167972 6.377720 5.606579 -0.552441 34.135881 0.45514054E+03 0.10461181E+05 8.263272 6.457553 0.545144 2.236529 0.998459 26.543930 67.507172 0.775620 0.343575 -1.155298 -0.001629 0.009561 -0.021184 0.023299 0.029793 0.035362 -0.047065 0.019463 0.028451 -0.076419 0.026575 0.049845 10.620795 5.610809 -0.506286 0.975161 6.557215 -2.088556 19.694360 0.000000 1153 O 22.978109 27.199828 7.978343 -0.540533 34.111177 0.46956555E+03 0.10884070E+05 8.259530 6.609300 0.619410 2.269773 0.997719 26.433631 67.648886 0.757469 0.348856 -1.150180 0.004755 0.018153 0.017927 0.025952 0.044548 -0.011498 0.023881 0.020605 0.107789 -0.070016 0.025804 0.044211 10.165894 6.273592 -0.211498 1.751650 12.585932 5.388049 11.638159 -0.000000 1154 O 24.409576 24.520391 11.454669 -0.560213 33.046550 0.45870790E+03 0.10559604E+05 8.057935 6.471590 0.576634 2.242077 0.998510 26.733929 67.955652 0.777101 0.342387 -1.156756 -0.011850 -0.015948 0.010104 0.022290 0.017799 -0.009494 -0.035312 -0.008058 -0.199455 -0.077504 0.016841 0.060664 9.957823 7.220362 3.299262 -2.972806 11.003963 -5.115343 11.649143 0.000000 1155 O 24.329398 27.112154 9.759854 -0.560764 36.208281 0.46140509E+03 0.10637330E+05 8.600123 6.494245 0.539469 2.232442 0.998314 26.679182 67.867559 0.775085 0.342773 -1.156424 -0.012829 0.020709 -0.002673 0.024507 -0.015641 0.010673 -0.056125 0.049490 -0.028546 -0.071316 0.016310 0.055006 11.389804 10.716065 -7.119459 2.876465 16.022310 -2.735772 7.431036 0.000000 1156 O 23.424628 22.674020 10.689721 -0.552441 34.135897 0.45514080E+03 0.10461188E+05 8.263275 6.457555 0.545144 2.236529 0.998459 26.543935 67.507192 0.775620 0.343575 -1.155298 0.001630 0.009561 0.021184 0.023299 -0.029793 0.035362 0.047065 0.019463 0.028451 -0.076419 0.026575 0.049845 10.620799 5.610810 0.506286 0.975162 6.557216 2.088555 19.694372 0.000000 1157 O 24.518435 24.370465 8.222135 -1.042598 57.553336 0.12846041E+04 0.38099083E+05 11.209816 10.458153 0.023835 1.925496 0.998186 37.474712 106.689520 0.646828 0.319280 -1.181959 -0.003103 0.003103 -0.003103 0.005375 0.000745 -0.000745 0.000745 -0.000000 -0.000000 -0.001490 0.000745 0.000745 13.085275 13.085272 -0.824595 0.824597 13.085275 -0.824597 13.085278 0.000000 1158 O 24.370465 8.222135 24.518435 -1.042598 57.553337 0.12846041E+04 0.38099083E+05 11.209816 10.458153 0.023835 1.925496 0.998186 37.474712 106.689521 0.646828 0.319280 -1.181959 0.003104 -0.003104 -0.003103 0.005375 0.000745 0.000745 -0.000745 0.000000 -0.000000 -0.001491 0.000745 0.000745 13.085277 13.085276 -0.824596 -0.824595 13.085277 0.824595 13.085277 0.000000 1159 O 8.074165 8.074165 8.074165 -1.042598 57.553339 0.12846041E+04 0.38099083E+05 11.209816 10.458153 0.023835 1.925496 0.998186 37.474712 106.689519 0.646828 0.319280 -1.181959 0.003103 0.003103 0.003103 0.005375 -0.000745 -0.000745 -0.000745 -0.000000 0.000000 -0.001490 0.000745 0.000745 13.085279 13.085279 0.824596 0.824596 13.085280 0.824596 13.085277 0.000000 1160 O 8.222135 24.518435 24.370465 -1.042586 57.554450 0.12846051E+04 0.38099159E+05 11.209875 10.458061 0.023756 1.925443 0.998198 37.475427 106.691953 0.646839 0.319274 -1.181963 -0.003139 -0.003111 0.003110 0.005404 -0.000792 0.000765 0.000746 0.000007 -0.000009 -0.001535 0.000739 0.000796 13.085491 13.084798 0.824714 -0.824861 13.086310 -0.825175 13.085367 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000005 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= 4627180 The rms potential error without charges in kcal/mol is= 2.45932 The rms potential error with partial charges in kcal/mol is= 0.52176 The RRMSE value at monopole order= 0.21216 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.53001 The RRMSE value at monopole order with cloud penetration is= 0.21551 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.26462 The RRMSE value at dipole order= 0.10760 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.26026 The RRMSE value at dipole order with cloud penetration= 0.10583 ****************************************************** 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.