168 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.457400 0.000000 0.000000 }, { 0.000000 12.463000 0.000000 }, { 0.000000 -3.244047 29.271788 }] Mn 3.220553 3.544338 22.459950 1.079005 Mn 6.949253 4.052591 21.447732 1.078441 Mn 4.236847 5.674615 6.811838 1.078960 Mn 0.508147 5.166362 7.824056 1.078816 Mn 3.728700 -1.622023 14.635894 1.055498 Mn 0.000000 0.000000 0.000000 1.054912 Mn 0.000000 -1.622023 14.635894 1.056186 Mn 3.728700 0.000000 0.000000 1.055713 H 3.445319 2.813162 15.010573 0.110548 H 3.464708 4.898350 15.976542 0.111401 H 0.964242 3.584794 18.810051 0.095929 H 0.778553 1.584594 17.718213 0.111651 H 2.020210 6.829874 16.316095 0.124186 H 1.797233 7.519431 20.856149 0.127732 H -0.005220 -2.066115 18.496843 0.116692 H 7.194154 0.069763 19.342798 0.117763 H 2.785339 -0.574716 21.863098 0.116519 H 2.949402 9.713736 21.096178 0.114196 H 7.174019 4.783767 28.897109 0.110556 H 7.193408 2.698579 27.931140 0.111405 H 4.692942 4.012135 25.097631 0.095876 H 4.507253 6.012335 26.189469 0.111636 H 5.748910 0.767056 27.591587 0.124221 H 5.525933 0.077499 23.051533 0.127647 H 3.723480 -2.799955 25.410839 0.116733 H 3.465454 7.527167 24.564884 0.117783 H 6.514039 8.171645 22.044584 0.116449 H 6.678102 -2.116807 22.811504 0.114161 H 4.012081 6.405791 14.261215 0.110563 H 3.992692 4.320603 13.295246 0.111410 H 6.493158 5.634159 10.461737 0.095910 H 6.678847 7.634359 11.553575 0.111648 H 5.437190 2.389079 12.955693 0.124199 H 5.660167 1.699522 8.415639 0.127725 H 0.005220 -1.177932 10.774945 0.116699 H 0.263246 9.149190 9.928990 0.117765 H 4.672061 9.793669 7.408690 0.116515 H 4.507998 -0.494783 8.175610 0.114195 H 0.283381 4.435186 0.374679 0.110571 H 0.263992 6.520374 1.340648 0.111415 H 2.764458 5.206818 4.174157 0.095866 H 2.950147 3.206618 3.082319 0.111634 H 1.708490 8.451897 1.680201 0.124235 H 1.931467 9.141454 6.220255 0.127642 H 3.733920 -0.444092 3.860949 0.116741 H 3.991946 1.691786 4.706904 0.117785 H 0.943361 1.047308 7.227204 0.116446 H 0.779298 11.335760 6.460284 0.114161 C 1.986651 0.653632 15.558833 0.636121 C 2.075394 1.981074 16.232377 -0.028310 C 2.904657 2.981821 15.749100 -0.104471 C 2.938961 4.226685 16.346830 -0.142753 C 2.208136 4.488610 17.480819 0.095919 C 1.426601 3.449750 18.015615 -0.143204 C 1.340841 2.241766 17.377490 -0.088370 C 2.129088 5.853944 18.082354 0.054431 C 1.991872 6.965989 17.235814 -0.168442 C 1.817368 8.255927 17.707968 -0.039707 C 1.721168 9.339907 16.653598 0.646859 C 1.736083 8.486831 19.088133 0.047839 C 1.857638 7.387022 19.936722 -0.158472 C 2.066446 6.096648 19.457250 -0.076807 C 2.319997 5.022631 20.477957 0.602590 C 1.531004 9.861413 19.662445 0.088104 C 0.560051 -1.767000 19.171558 -0.146165 C 0.411648 -0.480079 19.670934 -0.098916 C 1.267012 -0.010003 20.658564 -0.044104 C 2.219322 -0.869865 21.186335 -0.093495 C 2.334166 -2.166957 20.711254 -0.147020 C 1.214810 1.454785 21.082420 0.632139 C 5.715351 6.943297 28.348849 0.636021 C 5.804094 5.615855 27.675305 -0.028240 C 6.633357 4.615108 28.158582 -0.104471 C 6.667661 3.370244 27.560852 -0.142753 C 5.936836 3.108319 26.426863 0.095857 C 5.155301 4.147180 25.892067 -0.143277 C 5.069541 5.355163 26.530192 -0.088410 C 5.857788 1.742986 25.825328 0.054464 C 5.720572 0.630941 26.671868 -0.168403 C 5.546068 -0.658998 26.199714 -0.039610 C 5.449868 -1.742977 27.254084 0.646720 C 5.464783 -0.889902 24.819549 0.047777 C 5.586338 0.209907 23.970960 -0.158576 C 5.795146 1.500281 24.450432 -0.076933 C 6.048697 2.574299 23.429725 0.602664 C 5.259704 -2.264484 24.245237 0.088161 C 4.288751 9.363930 24.736124 -0.146091 C 4.140348 8.077008 24.236748 -0.098881 C 4.995712 7.606933 23.249118 -0.044174 C 5.948022 8.466794 22.721347 -0.093592 C 6.062866 9.763886 23.196428 -0.147083 C 4.943510 6.142145 22.825262 0.632150 C 5.470749 8.565321 13.712955 0.636117 C 5.382006 7.237879 13.039411 -0.028295 C 4.552743 6.237132 13.522688 -0.104443 C 4.518439 4.992268 12.924958 -0.142739 C 5.249264 4.730343 11.790969 0.095903 C 6.030799 5.769203 11.256173 -0.143228 C 6.116559 6.977187 11.894298 -0.088379 C 5.328312 3.365009 11.189434 0.054437 C 5.465528 2.252964 12.035974 -0.168417 C 5.640032 0.963026 11.563820 -0.039689 C 5.736232 -0.120954 12.618190 0.646846 C 5.721317 0.732122 10.183655 0.047831 C 5.599762 1.831931 9.335066 -0.158486 C 5.390954 3.122305 9.814538 -0.076845 C 5.137403 4.196322 8.793831 0.602620 C 5.926396 -0.642460 9.609343 0.088113 C 6.897349 10.985953 10.100230 -0.146155 C 7.045752 9.699032 9.600854 -0.098907 C 6.190388 9.228956 8.613224 -0.044117 C 5.238078 10.088818 8.085453 -0.093494 C 5.123234 11.385910 8.560534 -0.147020 C 6.242590 7.764168 8.189368 0.632162 C 1.742049 2.275656 0.922939 0.636015 C 1.653306 3.603098 1.596483 -0.028223 C 0.824043 4.603845 1.113206 -0.104444 C 0.789739 5.848709 1.710936 -0.142737 C 1.520564 6.110634 2.844925 0.095840 C 2.302099 5.071773 3.379721 -0.143295 C 2.387859 3.863790 2.741596 -0.088419 C 1.599612 7.475967 3.446460 0.054478 C 1.736828 8.588012 2.599920 -0.168375 C 1.911332 9.877951 3.072074 -0.039589 C 2.007532 10.961930 2.017704 0.646705 C 1.992617 10.108855 4.452239 0.047770 C 1.871062 9.009046 5.300828 -0.158581 C 1.662254 7.718672 4.821356 -0.076951 C 1.408703 6.644654 5.842063 0.602685 C 2.197696 11.483437 5.026551 0.088171 C 3.168649 -0.144977 4.535664 -0.146078 C 3.317052 1.141945 5.035040 -0.098870 C 2.461688 1.612020 6.022670 -0.044187 C 1.509378 0.752159 6.550441 -0.093591 C 1.394534 -0.544933 6.075360 -0.147080 C 2.513890 3.076808 6.446526 0.632177 O 2.988180 0.297123 14.884704 -0.587139 O 0.930684 -0.000156 15.689093 -0.576672 O 2.756255 10.000615 16.415911 -0.577086 O 0.613744 9.425878 16.069041 -0.576110 O 1.495209 4.877992 21.438950 -0.606445 O 3.381185 4.386093 20.418828 -0.522367 O 0.218502 2.128015 20.731744 -0.574938 O 2.196950 1.854382 21.750109 -0.583670 O 6.716880 7.299807 29.022978 -0.587150 O 4.659384 7.597085 28.218589 -0.576689 O 6.484955 -2.403686 27.491771 -0.577092 O 4.342444 -1.828948 27.838641 -0.576114 O 5.223909 2.718937 22.468732 -0.606572 O 7.109885 3.210836 23.488854 -0.522323 O 3.947202 5.468914 23.175938 -0.574980 O 5.925650 5.742548 22.157573 -0.583670 O 4.469220 8.921830 14.387084 -0.587120 O 6.526716 9.219109 13.582695 -0.576677 O 4.701145 -0.781662 12.855877 -0.577089 O 6.843656 -0.206925 13.202747 -0.576100 O 5.962191 4.340961 7.832838 -0.606485 O 4.076215 4.832860 8.852960 -0.522364 O 7.238898 7.090938 8.540044 -0.574972 O 5.260450 7.364571 7.521679 -0.583657 O 0.740520 1.919146 0.248810 -0.587130 O 2.798016 1.621868 1.053199 -0.576693 O 0.972445 11.622639 1.780017 -0.577094 O 3.114956 11.047901 1.433147 -0.576103 O 2.233491 6.500016 6.803056 -0.606585 O 0.347515 6.008117 5.782934 -0.522320 O 3.510198 3.750039 6.095850 -0.574953 O 1.531750 3.476405 7.114215 -0.583709 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Mn 3.220553 3.544338 22.459950 1.079005 152.819259 0.33851350E+04 0.12434272E+06 22.555817 18.479980 0.122916 1.849559 0.999905 51.771582 149.533518 0.440761 0.378319 -1.165422 -0.006471 -0.022016 0.023014 0.032499 -0.057258 -0.115130 0.033765 -0.051986 0.177554 -0.134922 -0.018115 0.153037 27.119591 34.635703 4.325851 11.659947 25.534124 -0.244007 21.188946 4.771184 2 Mn 6.949253 4.052591 21.447732 1.078441 152.895428 0.33872040E+04 0.12443901E+06 22.563692 18.486095 0.122562 1.849345 0.999906 51.784145 149.587038 0.440667 0.378338 -1.165396 -0.006429 0.021969 -0.022831 0.032330 0.057298 0.115033 0.033895 -0.052034 0.176927 -0.134810 -0.018150 0.152960 27.129313 34.648498 -4.327645 -11.664673 25.543070 -0.243952 21.196370 4.770849 3 Mn 4.236847 5.674615 6.811838 1.078960 152.819778 0.33851686E+04 0.12434424E+06 22.555840 18.480063 0.122892 1.849550 0.999905 51.771818 149.534318 0.440761 0.378319 -1.165423 0.006469 0.022032 -0.023041 0.032529 -0.057290 -0.115126 0.033753 -0.052024 0.177602 -0.134951 -0.018092 0.153043 27.119502 34.635239 4.325600 11.659980 25.534136 -0.244140 21.189131 4.770896 4 Mn 0.508147 5.166362 7.824056 1.078816 152.857909 0.33861697E+04 0.12439044E+06 22.559328 18.482647 0.122962 1.849507 0.999906 51.778978 149.561555 0.440734 0.378313 -1.165425 0.006443 -0.021999 0.022920 0.032416 0.057316 0.115102 0.033860 -0.052032 0.177216 -0.134897 -0.018144 0.153041 27.123912 34.640910 -4.326869 -11.662112 25.538529 -0.243713 21.192295 4.770600 5 Mn 3.728700 -1.622023 14.635894 1.055498 163.251893 0.35813193E+04 0.13340643E+06 23.376692 19.015058 0.086494 1.825153 0.999921 53.088472 154.384073 0.434299 0.378603 -1.165278 0.000024 0.000007 0.000021 0.000033 0.104502 0.186058 0.053869 -0.072098 0.419058 -0.230975 -0.040595 0.271570 27.042383 29.440056 -5.018191 -10.911195 29.129665 -1.118149 22.557429 4.765258 6 Mn 0.000000 0.000000 0.000000 1.054912 163.299293 0.35825833E+04 0.13346760E+06 23.382969 19.019943 0.085567 1.824859 0.999921 53.092651 154.413114 0.434183 0.378663 -1.165211 0.000025 -0.000007 -0.000021 0.000033 -0.104383 -0.185796 0.053773 -0.072026 0.418388 -0.230674 -0.040497 0.271171 27.049910 29.449815 5.019653 10.914609 29.136843 -1.118322 22.563071 4.764408 7 Mn 0.000000 -1.622023 14.635894 1.056186 170.408337 0.35074643E+04 0.12994385E+06 24.055192 18.804733 0.079016 1.828858 0.999968 52.635264 152.523939 0.437292 0.378070 -1.165980 -0.000025 0.000006 0.000016 0.000031 -0.039280 -0.225209 0.050056 -0.029296 0.300947 -0.222181 -0.048617 0.270798 29.606126 33.019176 2.442576 16.353753 27.232747 -2.526482 28.566455 4.772716 8 Mn 3.728700 0.000000 0.000000 1.055713 170.442003 0.35082915E+04 0.12998397E+06 24.059800 18.808189 0.078307 1.828637 0.999968 52.637742 152.543653 0.437202 0.378120 -1.165925 -0.000026 -0.000006 -0.000017 0.000031 0.039246 0.224947 0.049970 -0.029242 0.300417 -0.221916 -0.048535 0.270451 29.612047 33.027581 -2.443179 -16.357320 27.237285 -2.526856 28.571276 4.771909 9 H 3.445319 2.813162 15.010573 0.110548 1.056961 0.73925285E+01 0.70998008E+02 1.692044 1.570575 -1.030640 2.387531 0.997328 3.473016 9.547366 0.509680 1.251283 -0.714504 0.022700 -0.008518 -0.027765 0.036861 0.004756 -0.010307 0.005667 0.001246 0.006958 -0.013930 0.002509 0.011421 1.749433 1.654972 -0.037180 -0.532363 1.526537 0.122990 2.066789 -0.000156 10 H 3.464708 4.898350 15.976542 0.111401 1.122582 0.80289961E+01 0.78540284E+02 1.749618 1.629112 -1.006059 2.399572 0.997226 3.482075 9.589002 0.505130 1.239573 -0.717818 0.021393 0.024088 -0.013561 0.034954 0.007272 -0.008916 0.002478 -0.009350 -0.001744 -0.014341 0.004644 0.009697 1.795064 1.682004 0.369078 -0.362343 1.967976 -0.273195 1.735212 0.000040 11 H 0.964242 3.584794 18.810051 0.095929 1.200909 0.89171525E+01 0.90589841E+02 1.892300 1.761388 -1.435842 2.178740 0.993377 3.988945 11.626192 0.462102 1.304713 -0.700524 -0.014202 -0.001160 0.027325 0.030817 0.002603 -0.005659 0.003715 -0.001624 -0.007427 -0.008766 0.003903 0.004863 1.959831 1.671791 0.008847 -0.453294 1.716990 0.169137 2.490712 0.003077 12 H 0.778553 1.584594 17.718213 0.111651 1.125641 0.82401004E+01 0.81387108E+02 1.768265 1.662202 -1.220074 2.299361 0.994811 3.593560 10.047188 0.493193 1.257380 -0.713004 -0.024855 -0.023276 0.014543 0.037027 0.006855 -0.010807 0.001454 0.002213 -0.012424 -0.013822 0.000853 0.012969 1.808351 1.650882 0.427102 -0.242767 2.078326 -0.258356 1.695845 -0.000228 13 H 2.020210 6.829874 16.316095 0.124186 1.060615 0.78096584E+01 0.76160963E+02 1.720118 1.637080 -0.969222 2.430069 0.998187 3.395493 9.454724 0.488053 1.286883 -0.708388 -0.001030 -0.002706 -0.037791 0.037901 0.000324 0.002075 -0.001593 -0.012164 0.037606 -0.012539 -0.000355 0.012894 1.750304 1.365891 -0.075912 -0.081792 1.635296 0.111640 2.249725 -0.000100 14 H 1.797233 7.519431 20.856149 0.127732 1.003506 0.74291158E+01 0.72028382E+02 1.697333 1.627325 -1.015540 2.410295 0.997730 3.466065 9.834572 0.472603 1.336727 -0.697036 -0.003985 0.003139 0.039840 0.040162 -0.005268 -0.002863 0.000144 -0.011082 0.039389 -0.014457 0.000967 0.013490 1.721571 1.383253 -0.027796 -0.049599 1.635170 0.094596 2.146292 -0.000243 15 H -0.005220 -2.066115 18.496843 0.116692 1.109793 0.81967904E+01 0.80518747E+02 1.736889 1.649243 -1.006812 2.403224 0.997978 3.410799 9.382497 0.501067 1.244391 -0.717822 -0.024518 -0.009683 -0.026013 0.037034 -0.003948 0.013603 0.003314 0.000431 -0.022067 -0.017617 0.004396 0.013221 1.765825 1.714456 0.117745 0.356471 1.604526 0.274491 1.978493 -0.000089 16 H 7.194154 0.069763 19.342798 0.117763 1.092920 0.79676558E+01 0.77100871E+02 1.669525 1.587962 -0.888016 2.459289 0.998975 3.262272 8.678877 0.533331 1.186809 -0.732162 -0.031233 0.021011 -0.015490 0.040705 -0.006731 0.014164 -0.000206 0.007907 -0.011872 -0.015157 -0.002473 0.017630 1.695115 1.771921 -0.332537 0.175618 1.808561 -0.156676 1.504864 -0.000151 17 H 2.785339 -0.574716 21.863098 0.116519 1.051900 0.75828870E+01 0.73437988E+02 1.704414 1.607185 -0.981373 2.417186 0.998025 3.455359 9.601452 0.495098 1.277405 -0.709396 0.025010 0.011367 0.027777 0.039068 -0.002940 0.011825 0.003825 0.004680 0.005043 -0.012652 -0.000790 0.013442 1.739047 1.764997 0.156866 0.482210 1.607381 0.245527 1.844764 -0.000242 18 H 2.949402 9.713736 21.096178 0.114196 1.069413 0.78084705E+01 0.76333940E+02 1.731183 1.636652 -1.056630 2.378178 0.996878 3.564520 10.017533 0.487053 1.286406 -0.706714 0.024003 -0.020497 0.016663 0.035692 -0.005331 0.011029 0.004277 -0.007447 -0.003862 -0.015581 0.006611 0.008970 1.760861 1.823481 -0.379867 0.345506 1.879240 -0.181518 1.579862 0.000018 19 H 7.174019 4.783767 28.897109 0.110556 1.056947 0.73924275E+01 0.70996999E+02 1.692049 1.570581 -1.030718 2.387502 0.997327 3.473006 9.547425 0.509669 1.251310 -0.714498 0.022700 0.008522 0.027765 0.036862 -0.004755 0.010307 0.005664 0.001260 0.006962 -0.013926 0.002503 0.011423 1.749438 1.654976 0.037180 0.532363 1.526543 0.122990 2.066793 -0.000171 20 H 7.193408 2.698579 27.931140 0.111405 1.122574 0.80289190E+01 0.78539274E+02 1.749602 1.629099 -1.006055 2.399573 0.997226 3.482061 9.588921 0.505135 1.239564 -0.717820 0.021392 -0.024088 0.013567 0.034956 -0.007272 0.008918 0.002478 -0.009351 -0.001748 -0.014343 0.004644 0.009698 1.795046 1.681988 -0.369073 0.362337 1.967954 -0.273191 1.735197 0.000025 21 H 4.692942 4.012135 25.097631 0.095876 1.201105 0.89188679E+01 0.90610336E+02 1.892383 1.761462 -1.435719 2.178743 0.993380 3.989199 11.626589 0.462136 1.304572 -0.700552 -0.014199 0.001165 -0.027315 0.030807 -0.002606 0.005664 0.003713 -0.001629 -0.007428 -0.008770 0.003905 0.004865 1.959919 1.671856 -0.008848 0.453319 1.717069 0.169151 2.490831 0.003068 22 H 4.507253 6.012335 26.189469 0.111636 1.125670 0.82403687E+01 0.81390227E+02 1.768276 1.662215 -1.220036 2.299366 0.994812 3.593615 10.047293 0.493198 1.257358 -0.713008 -0.024853 0.023278 -0.014533 0.037024 -0.006853 0.010810 0.001447 0.002207 -0.012422 -0.013821 0.000849 0.012971 1.808362 1.650891 -0.427101 0.242766 2.078340 -0.258354 1.695856 -0.000238 23 H 5.748910 0.767056 27.591587 0.124221 1.060447 0.78081403E+01 0.76142950E+02 1.719995 1.636970 -0.969151 2.430144 0.998188 3.395190 9.453881 0.488044 1.286960 -0.708373 -0.001029 0.002699 0.037797 0.037907 -0.000327 -0.002075 -0.001592 -0.012157 0.037614 -0.012536 -0.000359 0.012896 1.750176 1.365809 0.075903 0.081782 1.635177 0.111627 2.249541 -0.000116 24 H 5.525933 0.077499 23.051533 0.127647 1.003878 0.74326200E+01 0.72070763E+02 1.697717 1.627677 -1.015807 2.410090 0.997726 3.466925 9.837546 0.472567 1.336675 -0.697044 -0.003982 -0.003139 -0.039825 0.040146 0.005268 0.002860 0.000141 -0.011092 0.039376 -0.014459 0.000974 0.013485 1.721969 1.383525 0.027808 0.049614 1.635561 0.094625 2.146822 -0.000244 25 H 3.723480 -2.799955 25.410839 0.116733 1.109638 0.81953861E+01 0.80502251E+02 1.736811 1.649171 -1.006836 2.403268 0.997978 3.410498 9.381796 0.501042 1.244495 -0.717800 -0.024516 0.009678 0.026034 0.037047 0.003944 -0.013605 0.003307 0.000441 -0.022086 -0.017617 0.004390 0.013227 1.765745 1.714384 -0.117741 -0.356455 1.604450 0.274471 1.978401 -0.000103 26 H 3.465454 7.527167 24.564884 0.117783 1.092794 0.79664929E+01 0.77086882E+02 1.669415 1.587861 -0.887864 2.459389 0.998975 3.262026 8.678097 0.533339 1.186832 -0.732157 -0.031230 -0.021014 0.015513 0.040713 0.006733 -0.014169 -0.000203 0.007906 -0.011879 -0.015165 -0.002470 0.017635 1.695002 1.771807 0.332506 -0.175605 1.808430 -0.156667 1.504769 -0.000162 27 H 6.514039 8.171645 22.044584 0.116449 1.052222 0.75857831E+01 0.73472558E+02 1.704689 1.607431 -0.981646 2.416988 0.998022 3.456030 9.603533 0.495092 1.277308 -0.709414 0.025013 -0.011369 -0.027754 0.039054 0.002945 -0.011831 0.003823 0.004676 0.005026 -0.012660 -0.000785 0.013446 1.739333 1.765281 -0.156897 -0.482319 1.607650 0.245586 1.845068 -0.000241 28 H 6.678102 -2.116807 22.811504 0.114161 1.069479 0.78090446E+01 0.76340271E+02 1.731184 1.636657 -1.056551 2.378179 0.996880 3.564627 10.017587 0.487082 1.286319 -0.706732 0.024005 0.020497 -0.016641 0.035683 0.005332 -0.011032 0.004276 -0.007448 -0.003867 -0.015584 0.006611 0.008973 1.760860 1.823469 0.379857 -0.345495 1.879255 -0.181507 1.579857 0.000015 29 H 4.012081 6.405791 14.261215 0.110563 1.056865 0.73916898E+01 0.70988089E+02 1.691964 1.570505 -1.030617 2.387565 0.997329 3.472818 9.546762 0.509681 1.251314 -0.714498 -0.022698 0.008516 0.027773 0.036866 0.004753 -0.010304 0.005668 0.001250 0.006962 -0.013926 0.002506 0.011419 1.749349 1.654896 -0.037179 -0.532330 1.526464 0.122981 2.066686 -0.000157 30 H 3.992692 4.320603 13.295246 0.111410 1.122564 0.80288331E+01 0.78538418E+02 1.749614 1.629107 -1.006105 2.399561 0.997226 3.482031 9.588915 0.505124 1.239590 -0.717814 -0.021391 -0.024089 0.013569 0.034956 0.007271 -0.008914 0.002478 -0.009349 -0.001741 -0.014338 0.004643 0.009695 1.795060 1.682002 0.369082 -0.362346 1.967968 -0.273201 1.735211 0.000035 31 H 6.493158 5.634159 10.461737 0.095910 1.201045 0.89183672E+01 0.90604691E+02 1.892383 1.761460 -1.435836 2.178713 0.993378 3.989148 11.626703 0.462114 1.304643 -0.700537 0.014199 0.001162 -0.027320 0.030811 0.002604 -0.005660 0.003714 -0.001627 -0.007429 -0.008767 0.003904 0.004863 1.959919 1.671858 0.008849 -0.453322 1.717064 0.169150 2.490835 0.003067 32 H 6.678847 7.634359 11.553575 0.111648 1.125671 0.82403844E+01 0.81390569E+02 1.768290 1.662225 -1.220075 2.299353 0.994811 3.593621 10.047381 0.493192 1.257371 -0.713005 0.024854 0.023275 -0.014539 0.037025 0.006855 -0.010808 0.001453 0.002210 -0.012419 -0.013822 0.000852 0.012969 1.808377 1.650903 0.427110 -0.242771 2.078360 -0.258358 1.695868 -0.000234 33 H 5.437190 2.389079 12.955693 0.124199 1.060480 0.78084080E+01 0.76145888E+02 1.720001 1.636973 -0.969127 2.430140 0.998188 3.395228 9.453875 0.488057 1.286921 -0.708381 0.001030 0.002705 0.037798 0.037908 0.000325 0.002076 -0.001592 -0.012162 0.037613 -0.012539 -0.000357 0.012896 1.750182 1.365811 -0.075903 -0.081784 1.635178 0.111629 2.249557 -0.000101 34 H 5.660167 1.699522 8.415639 0.127725 1.003539 0.74294285E+01 0.72032167E+02 1.697366 1.627356 -1.015550 2.410283 0.997729 3.466146 9.834851 0.472600 1.336722 -0.697037 0.003984 -0.003141 -0.039840 0.040161 -0.005268 -0.002863 0.000143 -0.011086 0.039390 -0.014459 0.000969 0.013490 1.721606 1.383277 -0.027798 -0.049601 1.635206 0.094598 2.146334 -0.000254 35 H 0.005220 -1.177932 10.774945 0.116699 1.109771 0.81966044E+01 0.80516711E+02 1.736891 1.649245 -1.006814 2.403233 0.997978 3.410764 9.382483 0.501056 1.244423 -0.717815 0.024518 0.009682 0.026016 0.037036 -0.003947 0.013603 0.003313 0.000433 -0.022072 -0.017617 0.004395 0.013222 1.765828 1.714459 0.117746 0.356473 1.604527 0.274491 1.978497 -0.000099 36 H 0.263246 9.149190 9.928990 0.117765 1.092886 0.79673464E+01 0.77097203E+02 1.669501 1.587939 -0.887935 2.459333 0.998975 3.262214 8.678712 0.533330 1.186822 -0.732159 0.031233 -0.021011 0.015493 0.040706 -0.006732 0.014164 -0.000205 0.007904 -0.011874 -0.015159 -0.002471 0.017630 1.695090 1.771894 -0.332530 0.175614 1.808534 -0.156673 1.504843 -0.000165 37 H 4.672061 9.793669 7.408690 0.116515 1.051905 0.75829251E+01 0.73438348E+02 1.704410 1.607182 -0.981365 2.417188 0.998025 3.455358 9.601405 0.495103 1.277393 -0.709398 -0.025010 -0.011365 -0.027778 0.039068 -0.002940 0.011825 0.003825 0.004678 0.005043 -0.012652 -0.000789 0.013441 1.739043 1.764993 0.156866 0.482209 1.607377 0.245526 1.844759 -0.000259 38 H 4.507998 -0.494783 8.175610 0.114195 1.069418 0.78085162E+01 0.76334529E+02 1.731191 1.636659 -1.056638 2.378174 0.996878 3.564532 10.017589 0.487051 1.286409 -0.706713 -0.024003 0.020498 -0.016662 0.035692 -0.005331 0.011029 0.004277 -0.007447 -0.003861 -0.015580 0.006611 0.008969 1.760869 1.823490 -0.379870 0.345509 1.879250 -0.181519 1.579868 0.000006 39 H 0.283381 4.435186 0.374679 0.110571 1.056849 0.73915726E+01 0.70986881E+02 1.691968 1.570509 -1.030693 2.387536 0.997328 3.472804 9.546805 0.509670 1.251340 -0.714492 -0.022698 -0.008521 -0.027773 0.036866 -0.004752 0.010304 0.005665 0.001264 0.006966 -0.013923 0.002501 0.011422 1.749351 1.654898 0.037178 0.532328 1.526467 0.122980 2.066687 -0.000171 40 H 0.263992 6.520374 1.340648 0.111415 1.122552 0.80287095E+01 0.78536780E+02 1.749588 1.629084 -1.006092 2.399567 0.997226 3.482003 9.588761 0.505134 1.239574 -0.717818 -0.021390 0.024089 -0.013575 0.034958 -0.007271 0.008915 0.002478 -0.009350 -0.001746 -0.014340 0.004644 0.009696 1.795032 1.681977 -0.369073 0.362337 1.967935 -0.273195 1.735185 0.000021 41 H 2.764458 5.206818 4.174157 0.095866 1.201165 0.89194017E+01 0.90616767E+02 1.892411 1.761486 -1.435691 2.178740 0.993380 3.989292 11.626779 0.462146 1.304530 -0.700561 0.014200 -0.001165 0.027311 0.030804 -0.002609 0.005665 0.003713 -0.001632 -0.007424 -0.008773 0.003907 0.004865 1.959949 1.671879 -0.008848 0.453328 1.717095 0.169156 2.490873 0.003056 42 H 2.950147 3.206618 3.082319 0.111634 1.125697 0.82406185E+01 0.81393244E+02 1.768296 1.662232 -1.220039 2.299357 0.994812 3.593665 10.047439 0.493200 1.257346 -0.713011 0.024853 -0.023278 0.014529 0.037022 -0.006852 0.010811 0.001445 0.002205 -0.012420 -0.013820 0.000849 0.012972 1.808382 1.650907 -0.427107 0.242768 2.078365 -0.258355 1.695874 -0.000246 43 H 1.708490 8.451897 1.680201 0.124235 1.060312 0.78068922E+01 0.76127884E+02 1.719876 1.636862 -0.969058 2.430213 0.998189 3.394921 9.453012 0.488049 1.286996 -0.708366 0.001029 -0.002698 -0.037804 0.037914 -0.000329 -0.002077 -0.001591 -0.012154 0.037621 -0.012537 -0.000361 0.012898 1.750053 1.365728 0.075894 0.081775 1.635057 0.111617 2.249373 -0.000117 44 H 1.931467 9.141454 6.220255 0.127642 1.003905 0.74328657E+01 0.72073686E+02 1.697739 1.627697 -1.015805 2.410084 0.997725 3.466980 9.837714 0.472567 1.336664 -0.697046 0.003983 0.003140 0.039824 0.040146 0.005268 0.002861 0.000140 -0.011096 0.039376 -0.014460 0.000975 0.013485 1.721992 1.383540 0.027809 0.049615 1.635583 0.094627 2.146854 -0.000255 45 H 3.733920 -0.444092 3.860949 0.116741 1.109609 0.81951350E+01 0.80499391E+02 1.736805 1.649165 -1.006833 2.403280 0.997979 3.410446 9.381715 0.501033 1.244525 -0.717794 0.024516 -0.009678 -0.026037 0.037049 0.003943 -0.013605 0.003306 0.000443 -0.022090 -0.017617 0.004389 0.013227 1.765739 1.714379 -0.117742 -0.356455 1.604443 0.274470 1.978396 -0.000115 46 H 3.991946 1.691786 4.706904 0.117785 1.092760 0.79661783E+01 0.77083106E+02 1.669386 1.587835 -0.887804 2.459423 0.998976 3.261964 8.677901 0.533341 1.186839 -0.732156 0.031230 0.021014 -0.015517 0.040715 0.006734 -0.014170 -0.000203 0.007906 -0.011880 -0.015166 -0.002470 0.017636 1.694972 1.771775 0.332498 -0.175601 1.808395 -0.156664 1.504744 -0.000182 47 H 0.943361 1.047308 7.227204 0.116446 1.052225 0.75858047E+01 0.73472796E+02 1.704690 1.607432 -0.981621 2.416999 0.998022 3.456033 9.603533 0.495092 1.277306 -0.709414 -0.025013 0.011368 0.027754 0.039054 0.002945 -0.011831 0.003823 0.004672 0.005023 -0.012661 -0.000783 0.013444 1.739335 1.765283 -0.156898 -0.482321 1.607651 0.245587 1.845070 -0.000253 48 H 0.779298 11.335760 6.460284 0.114161 1.069484 0.78090892E+01 0.76340854E+02 1.731192 1.636664 -1.056560 2.378175 0.996880 3.564637 10.017641 0.487079 1.286323 -0.706731 -0.024006 -0.020497 0.016639 0.035683 0.005332 -0.011032 0.004277 -0.007447 -0.003867 -0.015584 0.006611 0.008972 1.760869 1.823478 0.379860 -0.345498 1.879265 -0.181508 1.579865 0.000005 49 C 1.986651 0.653632 15.558833 0.636121 23.880021 0.24456216E+03 0.50399820E+04 7.705046 5.590617 -0.145161 2.014673 0.999283 21.975979 61.532840 0.620162 0.479249 -1.015116 -0.003540 -0.051660 -0.036904 0.063586 -0.018863 0.031698 -0.085469 0.029790 0.237339 -0.096278 -0.033282 0.129560 9.100297 8.884849 1.178493 -1.303719 11.615785 3.557686 6.800256 0.014958 50 C 2.075394 1.981074 16.232377 -0.028310 36.880194 0.42188177E+03 0.97460699E+04 9.507880 6.748980 0.066317 2.030882 0.999264 26.729951 73.721464 0.654863 0.404871 -1.082500 0.001462 0.042894 0.020394 0.047518 -0.001216 -0.000348 0.005004 0.026171 -0.015992 -0.013515 -0.002309 0.015824 11.521680 7.171195 1.956743 -2.295154 16.413448 4.624812 10.980398 0.001336 51 C 2.904657 2.981821 15.749100 -0.104471 33.820973 0.42647764E+03 0.99922255E+04 9.116966 6.926140 0.033974 1.981422 0.999669 29.264856 84.367944 0.619759 0.421811 -1.059320 -0.008375 0.011881 0.030491 0.033779 -0.007875 -0.009548 0.004672 0.032549 0.053390 -0.027118 0.002339 0.024779 10.330559 7.341455 1.985316 -2.679411 14.134776 2.384279 9.515447 0.001926 52 C 2.938961 4.226685 16.346830 -0.142753 34.173995 0.42065736E+03 0.98286504E+04 9.174208 6.866980 0.144102 2.023421 0.999533 29.307865 84.560355 0.623600 0.420372 -1.059513 -0.002043 -0.029887 -0.003610 0.030173 0.012633 -0.000637 -0.018277 -0.002881 -0.047939 -0.026462 0.000486 0.025976 10.540603 7.069518 0.521529 -3.414138 13.147521 3.433148 11.404769 -0.000033 53 C 2.208136 4.488610 17.480819 0.095919 36.959613 0.41427400E+03 0.95827519E+04 9.740845 6.840792 -0.190887 1.952871 0.999069 26.390495 74.237046 0.625097 0.423600 -1.064090 0.006521 -0.001115 0.002057 0.006928 -0.005134 0.019708 0.001108 -0.036816 0.000632 -0.031459 0.012179 0.019280 12.047093 6.864077 0.504336 -3.009775 17.711852 4.312962 11.565351 0.001828 54 C 1.426601 3.449750 18.015615 -0.143204 35.482876 0.45458010E+03 0.10880623E+05 9.578235 7.244462 -0.130649 1.928812 0.998922 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17.235814 -0.168442 38.214071 0.45962253E+03 0.10993970E+05 9.967352 7.221495 0.020219 1.972154 0.999177 30.401558 89.131870 0.601823 0.425485 -1.054932 -0.003847 0.013561 0.016435 0.021652 0.011213 0.000947 0.008676 0.056210 0.062796 -0.041836 0.018137 0.023699 11.992357 5.173784 -1.748748 -0.143330 19.689102 -1.282390 11.114186 0.001336 58 C 1.817368 8.255927 17.707968 -0.039707 41.161230 0.45494975E+03 0.10734775E+05 10.305161 7.073094 -0.072821 1.981548 0.998853 27.504689 77.242534 0.629492 0.412370 -1.075073 0.006379 -0.036086 0.006439 0.037207 0.010134 0.008667 -0.000494 0.064098 -0.078049 -0.027467 -0.020134 0.047601 12.902783 5.286906 -1.477999 -0.108380 17.516240 -2.242621 15.905202 0.004060 59 C 1.721168 9.339907 16.653598 0.646859 23.572659 0.25152493E+03 0.52359419E+04 7.739438 5.741254 -0.344407 1.951403 0.998656 22.252750 63.250100 0.598727 0.491432 -1.005689 -0.004232 0.031161 -0.040632 0.051380 -0.028735 -0.027727 0.103128 -0.066868 0.005909 -0.087147 -0.043917 0.131064 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-0.081122 2.038588 0.999269 22.130937 62.319428 0.611676 0.483052 -1.012263 -0.001676 0.069787 0.015626 0.071535 -0.013000 0.050492 -0.043825 0.065201 0.203310 -0.079586 -0.026509 0.106095 8.761751 8.411742 0.664500 -1.626995 12.090397 2.021473 5.783114 0.012008 137 O 2.988180 0.297123 14.884704 -0.587139 36.895728 0.52481831E+03 0.12518586E+05 8.657586 6.981969 0.503339 2.202361 0.998844 27.748605 72.241884 0.737194 0.348320 -1.149634 -0.027029 0.054102 -0.007231 0.060908 -0.060055 -0.022864 -0.036618 0.048907 0.103244 -0.096294 0.046667 0.049627 9.694229 11.098472 -3.411517 -4.125578 9.739030 2.690626 8.245184 0.042283 138 O 0.930684 -0.000156 15.689093 -0.576672 37.047499 0.54021286E+03 0.12999394E+05 8.789105 7.156684 0.296963 2.139924 0.996893 27.864286 73.231810 0.715909 0.355541 -1.141981 0.023521 0.032778 0.018765 0.044495 0.043270 0.038305 -0.060512 0.042482 0.064734 -0.100875 0.037406 0.063468 9.944276 11.822174 5.173512 1.397518 11.166043 1.516208 6.844610 0.047697 139 O 2.756255 10.000615 16.415911 -0.577086 35.459453 0.52888929E+03 0.12677464E+05 8.549781 7.097694 0.323945 2.147789 0.995728 27.994079 73.767244 0.715381 0.357191 -1.139060 -0.010209 -0.009305 0.034355 0.037028 0.031350 -0.057158 0.066188 -0.027602 -0.121384 -0.114333 0.041516 0.072817 9.506010 11.116280 3.591001 -3.358716 8.821611 -2.806582 8.580140 0.046267 140 O 0.613744 9.425878 16.069041 -0.576110 35.783587 0.51015690E+03 0.12094692E+05 8.534972 6.905706 0.485403 2.204405 0.997633 27.558581 71.755052 0.737007 0.350545 -1.146693 0.010402 -0.026302 0.017323 0.033167 -0.041422 0.037169 0.057396 0.030909 -0.027609 -0.094435 0.044866 0.049569 9.786781 11.972431 -1.986483 5.376020 7.029978 -2.421968 10.357935 0.040586 141 O 1.495209 4.877992 21.438950 -0.606445 39.424678 0.60518414E+03 0.15011275E+05 9.223824 7.614867 0.153718 2.088539 0.994810 28.739906 77.173983 0.687239 0.359309 -1.136771 0.029728 0.048040 0.011870 0.057727 0.043462 -0.057964 0.034649 0.012657 0.094564 -0.093555 0.020890 0.072666 10.544806 13.273022 1.826582 -4.279000 7.831091 -2.449646 10.530303 0.064635 142 O 3.381185 4.386093 20.418828 -0.522367 30.504400 0.49326291E+03 0.11631766E+05 7.767983 6.896047 0.264084 2.146720 0.995502 27.119858 71.133392 0.718432 0.361537 -1.134390 -0.009044 -0.002564 -0.019496 0.021644 -0.023650 0.040663 0.053476 -0.033505 -0.146442 -0.095091 0.028612 0.066479 8.479599 10.587046 -3.120643 1.657027 7.552492 -1.308821 7.299260 0.055246 143 O 0.218502 2.128015 20.731744 -0.574938 34.628555 0.53297720E+03 0.12779333E+05 8.403645 7.127790 0.333253 2.165770 0.994985 27.513758 72.129617 0.714618 0.357464 -1.140690 0.023738 -0.030465 0.001102 0.038637 -0.034009 -0.027640 -0.039420 0.069746 0.078222 -0.082263 0.029943 0.052319 9.321517 10.443671 -4.254718 -0.443400 10.843989 0.222489 6.676891 0.034605 144 O 2.196950 1.854382 21.750109 -0.583670 37.866558 0.54219347E+03 0.13057533E+05 8.890048 7.160477 0.322612 2.150061 0.997149 27.826167 73.134210 0.717197 0.354618 -1.142851 -0.024637 -0.027075 -0.032911 0.049225 0.042389 -0.007478 -0.014330 0.080846 0.091404 -0.074814 0.023606 0.051208 10.147996 11.947526 4.356089 3.920857 10.792392 2.787384 7.704071 0.040772 145 O 6.716880 7.299807 29.022978 -0.587150 36.896229 0.52482358E+03 0.12518764E+05 8.657705 6.982040 0.503327 2.202365 0.998844 27.748378 72.241833 0.737183 0.348323 -1.149629 -0.027054 -0.053970 0.007227 0.060802 0.060072 0.022890 -0.036584 0.048906 0.103176 -0.096291 0.046709 0.049582 9.694393 11.098680 3.411597 4.125672 9.739172 2.690704 8.245327 0.042192 146 O 4.659384 7.597085 28.218589 -0.576689 37.047106 0.54020362E+03 0.12999108E+05 8.789008 7.156589 0.297205 2.140004 0.996895 27.864011 73.230764 0.715919 0.355538 -1.141984 0.023564 -0.032699 -0.018667 0.044418 -0.043281 -0.038328 -0.060498 0.042441 0.064657 -0.100873 0.037420 0.063453 9.944188 11.822127 -5.173464 -1.397498 11.165923 1.516180 6.844515 0.047620 147 O 6.484955 -2.403686 27.491771 -0.577092 35.459589 0.52888876E+03 0.12677459E+05 8.549831 7.097713 0.324003 2.147810 0.995729 27.993827 73.766814 0.715376 0.357194 -1.139057 -0.010253 0.009280 -0.034191 0.036882 -0.031356 0.057198 0.066160 -0.027620 -0.121402 -0.114349 0.041548 0.072800 9.506091 11.116397 -3.591030 3.358752 8.821675 -2.806608 8.580202 0.046183 148 O 4.342444 -1.828948 27.838641 -0.576114 35.783253 0.51014920E+03 0.12094467E+05 8.534910 6.905650 0.485566 2.204460 0.997634 27.558348 71.754380 0.737010 0.350545 -1.146693 0.010462 0.026216 -0.017224 0.033067 0.041443 -0.037195 0.057390 0.030944 -0.027556 -0.094459 0.044892 0.049566 9.786715 11.972427 1.986450 -5.375987 7.029901 -2.421914 10.357817 0.040510 149 O 5.223909 2.718937 22.468732 -0.606572 39.430555 0.60529780E+03 0.15014817E+05 9.224726 7.615572 0.153736 2.088499 0.994811 28.742450 77.182962 0.687208 0.359308 -1.136771 0.029805 -0.048041 -0.011823 0.057759 -0.043456 0.057926 0.034630 0.012643 0.094488 -0.093513 0.020899 0.072613 10.545905 13.274292 -1.826862 4.279366 7.832040 -2.450130 10.531384 0.064661 150 O 7.109885 3.210836 23.488854 -0.522323 30.499486 0.49316313E+03 0.11628778E+05 7.766987 6.895208 0.264307 2.146826 0.995501 27.117944 71.125509 0.718501 0.361523 -1.134406 -0.009078 0.002594 0.019544 0.021705 0.023642 -0.040642 0.053472 -0.033519 -0.146317 -0.095051 0.028580 0.066471 8.478467 10.585569 3.120237 -1.656669 7.551639 -1.308558 7.298194 0.055227 151 O 3.947202 5.468914 23.175938 -0.574980 34.628440 0.53297530E+03 0.12779254E+05 8.403570 7.127721 0.333400 2.165806 0.994986 27.514125 72.130069 0.714631 0.357458 -1.140697 0.023786 0.030506 -0.000978 0.038695 0.034001 0.027612 -0.039400 0.069771 0.078287 -0.082249 0.029945 0.052304 9.321450 10.443604 4.254715 0.443346 10.843932 0.222443 6.676815 0.034627 152 O 5.925650 5.742548 22.157573 -0.583670 37.869797 0.54224446E+03 0.13059118E+05 8.890646 7.160892 0.322377 2.149979 0.997148 27.826860 73.137938 0.717162 0.354626 -1.142841 -0.024596 0.027040 0.032996 0.049243 -0.042387 0.007485 -0.014304 0.080841 0.091305 -0.074789 0.023585 0.051204 10.148731 11.948188 -4.356496 -3.921109 10.793431 2.787700 7.704574 0.040754 153 O 4.469220 8.921830 14.387084 -0.587120 36.894367 0.52479557E+03 0.12517904E+05 8.657383 6.981827 0.503370 2.202383 0.998844 27.748024 72.239889 0.737200 0.348321 -1.149634 0.027039 -0.054095 0.007270 0.060912 -0.060056 -0.022866 -0.036620 0.048902 0.103265 -0.096298 0.046667 0.049631 9.693985 11.098216 -3.411397 -4.125468 9.738743 2.690518 8.244997 0.042279 154 O 6.526716 9.219109 13.582695 -0.576677 37.047600 0.54021607E+03 0.12999486E+05 8.789106 7.156696 0.296997 2.139931 0.996894 27.864396 73.232063 0.715910 0.355540 -1.141982 -0.023523 -0.032778 -0.018730 0.044481 0.043269 0.038307 -0.060514 0.042459 0.064736 -0.100873 0.037400 0.063473 9.944268 11.822147 5.173482 1.397529 11.166030 1.516222 6.844629 0.047688 155 O 4.701145 -0.781662 12.855877 -0.577089 35.460328 0.52890507E+03 0.12677945E+05 8.549943 7.097818 0.323894 2.147767 0.995728 27.994393 73.768527 0.715372 0.357193 -1.139058 0.010216 0.009312 -0.034319 0.036999 0.031350 -0.057162 0.066187 -0.027610 -0.121371 -0.114334 0.041516 0.072819 9.506197 11.116512 3.591054 -3.358812 8.821737 -2.806640 8.580343 0.046245 156 O 6.843656 -0.206925 13.202747 -0.576100 35.783282 0.51015135E+03 0.12094529E+05 8.534938 6.905679 0.485425 2.204416 0.997633 27.558401 71.754510 0.737006 0.350546 -1.146692 -0.010412 0.026301 -0.017289 0.033152 -0.041424 0.037169 0.057403 0.030909 -0.027584 -0.094440 0.044869 0.049571 9.786739 11.972405 -1.986453 5.375996 7.029924 -2.421934 10.357888 0.040574 157 O 5.962191 4.340961 7.832838 -0.606485 39.426744 0.60522410E+03 0.15012517E+05 9.224140 7.615118 0.153680 2.088508 0.994810 28.740866 77.177260 0.687227 0.359309 -1.136771 -0.029759 -0.048070 -0.011876 0.057770 0.043460 -0.057960 0.034660 0.012644 0.094565 -0.093557 0.020897 0.072661 10.545173 13.273478 1.826667 -4.279144 7.831380 -2.449777 10.530662 0.064623 158 O 4.076215 4.832860 8.852960 -0.522364 30.504253 0.49325977E+03 0.11631675E+05 7.767956 6.896022 0.264036 2.146704 0.995502 27.119840 71.133331 0.718434 0.361537 -1.134390 0.009051 0.002566 0.019519 0.021668 -0.023646 0.040651 0.053482 -0.033522 -0.146403 -0.095079 0.028592 0.066487 8.479567 10.586983 -3.120640 1.657024 7.552482 -1.308823 7.299237 0.055209 159 O 7.238898 7.090938 8.540044 -0.574972 34.629877 0.53300337E+03 0.12780121E+05 8.403868 7.127971 0.333258 2.165757 0.994986 27.514473 72.132001 0.714608 0.357465 -1.140690 -0.023746 0.030507 -0.001072 0.038675 -0.033995 -0.027634 -0.039417 0.069752 0.078249 -0.082254 0.029935 0.052319 9.321780 10.443918 -4.254849 -0.443444 10.844356 0.222517 6.677065 0.034604 160 O 5.260450 7.364571 7.521679 -0.583657 37.865130 0.54217024E+03 0.13056820E+05 8.889793 7.160298 0.322672 2.150089 0.997149 27.825683 73.132259 0.717210 0.354616 -1.142855 0.024621 0.027090 0.032908 0.049224 0.042389 -0.007476 -0.014336 0.080856 0.091438 -0.074824 0.023614 0.051211 10.147674 11.947132 4.355919 3.920724 10.792024 2.787271 7.703866 0.040731 161 O 0.740520 1.919146 0.248810 -0.587130 36.894835 0.52480035E+03 0.12518067E+05 8.657498 6.981895 0.503359 2.202388 0.998843 27.747784 72.239799 0.737189 0.348324 -1.149629 0.027063 0.053964 -0.007267 0.060806 0.060073 0.022892 -0.036586 0.048902 0.103197 -0.096295 0.046709 0.049585 9.694139 11.098420 3.411471 4.125558 9.738866 2.690587 8.245133 0.042190 162 O 2.798016 1.621868 1.053199 -0.576693 37.047162 0.54020610E+03 0.12999178E+05 8.788999 7.156595 0.297241 2.140011 0.996896 27.864115 73.230984 0.715921 0.355537 -1.141985 -0.023565 0.032700 0.018631 0.044404 -0.043280 -0.038330 -0.060499 0.042419 0.064658 -0.100870 0.037414 0.063457 9.944166 11.822093 -5.173421 -1.397507 11.165876 1.516187 6.844527 0.047613 163 O 0.972445 11.622639 1.780017 -0.577094 35.460425 0.52890402E+03 0.12677925E+05 8.549987 7.097836 0.323950 2.147787 0.995729 27.994130 73.768066 0.715366 0.357196 -1.139055 0.010260 -0.009287 0.034154 0.036852 -0.031357 0.057202 0.066158 -0.027628 -0.121390 -0.114350 0.041548 0.072802 9.506268 11.116623 -3.591073 3.358842 8.821781 -2.806655 8.580399 0.046164 164 O 3.114956 11.047901 1.433147 -0.576103 35.782827 0.51014183E+03 0.12094249E+05 8.534853 6.905610 0.485591 2.204472 0.997634 27.558137 71.753709 0.737010 0.350546 -1.146692 -0.010473 -0.026215 0.017189 0.033051 0.041445 -0.037194 0.057396 0.030945 -0.027530 -0.094464 0.044896 0.049568 9.786643 11.972370 1.986403 -5.375943 7.029821 -2.421860 10.357737 0.040497 165 O 2.233491 6.500016 6.803056 -0.606585 39.431178 0.60531024E+03 0.15015199E+05 9.224807 7.615641 0.153722 2.088486 0.994811 28.742801 77.184031 0.687206 0.359307 -1.136771 -0.029769 0.048076 0.011798 0.057764 -0.043449 0.057927 0.034642 0.012639 0.094472 -0.093514 0.020902 0.072612 10.545987 13.274388 -1.826901 4.279417 7.832115 -2.450150 10.531459 0.064644 166 O 0.347515 6.008117 5.782934 -0.522320 30.499770 0.49316857E+03 0.11628940E+05 7.767056 6.895264 0.264258 2.146809 0.995501 27.118064 71.125958 0.718495 0.361524 -1.134405 0.009066 -0.002574 -0.019610 0.021757 0.023638 -0.040617 0.053468 -0.033508 -0.146293 -0.095025 0.028563 0.066462 8.478541 10.585666 3.120264 -1.656683 7.551693 -1.308572 7.298263 0.055216 167 O 3.510198 3.750039 6.095850 -0.574953 34.627092 0.53295033E+03 0.12778500E+05 8.403350 7.127552 0.333365 2.165809 0.994985 27.513515 72.127928 0.714641 0.357458 -1.140698 -0.023773 -0.030509 0.000957 0.038689 0.034001 0.027611 -0.039405 0.069785 0.078305 -0.082256 0.029948 0.052309 9.321182 10.443315 4.254569 0.443317 10.843579 0.222404 6.676654 0.034594 168 O 1.531750 3.476405 7.114215 -0.583709 37.871224 0.54227022E+03 0.13059889E+05 8.890856 7.161047 0.322426 2.149977 0.997148 27.827650 73.140356 0.717156 0.354624 -1.142842 0.024602 -0.027086 -0.033013 0.049282 -0.042376 0.007491 -0.014313 0.080835 0.091319 -0.074783 0.023578 0.051205 10.148993 11.948471 -4.356647 -3.921219 10.793755 2.787807 7.704752 0.040753 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 39.996146 The total net atomic charge of the unit cell is -0.000006 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 62766 The rms potential error without charges in kcal/mol is= 3.74288 The rms potential error with partial charges in kcal/mol is= 1.05583 The RRMSE value at monopole order= 0.28209 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.05313 The RRMSE value at monopole order with cloud penetration is= 0.28137 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.77180 The RRMSE value at dipole order= 0.20620 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.76301 The RRMSE value at dipole order with cloud penetration= 0.20386 ****************************************************** 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.