312 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 17.299900 0.000000 0.000000 }, { 0.000000 18.039600 0.000000 }, { 0.000000 0.000000 24.677000 }] V 14.477075 5.511459 22.398819 1.501899 V 15.642570 5.443449 0.570779 1.636370 V 11.794899 6.969960 21.837664 1.515928 V 11.799570 3.909181 21.852964 1.476907 V 5.827125 3.508341 14.616681 1.501900 V 6.992620 3.576351 11.767721 1.636376 V 3.144949 2.049840 15.177836 1.515931 V 3.149620 5.110619 15.162536 1.476907 V 11.472775 5.511459 2.278181 1.501904 V 10.307280 5.443449 24.106221 1.636374 V 14.154951 6.969960 2.839336 1.515926 V 14.150280 3.909181 2.824036 1.476905 V 2.822825 3.508341 10.060319 1.501904 V 1.657330 3.576351 12.909279 1.636376 V 5.505001 2.049840 9.499164 1.515925 V 5.500330 5.110619 9.514464 1.476907 V 2.822825 12.528141 2.278181 1.501903 V 1.657330 12.596151 24.106221 1.636372 V 5.505001 11.069640 2.839336 1.515928 V 5.500330 14.130419 2.824036 1.476902 V 11.472775 14.531259 10.060319 1.501903 V 10.307280 14.463249 12.909279 1.636376 V 14.154951 15.989760 9.499164 1.515934 V 14.150280 12.928981 9.514464 1.476908 V 5.827125 12.528141 22.398819 1.501905 V 6.992620 12.596151 0.570779 1.636374 V 3.144949 11.069640 21.837664 1.515930 V 3.149620 14.130419 21.852964 1.476903 V 14.477075 14.531259 14.616681 1.501899 V 15.642570 14.463249 11.767721 1.636373 V 11.794899 15.989760 15.177836 1.515930 V 11.799570 12.928981 15.162536 1.476916 V 12.974925 7.089382 0.000000 2.089796 V 12.974925 3.823132 0.000000 2.112493 V 4.324975 1.930418 12.338500 2.089796 V 4.324975 5.196668 12.338500 2.112493 V 4.324975 10.950218 0.000000 2.089796 V 4.324975 14.216468 0.000000 2.112493 V 12.974925 16.109182 12.338500 2.089795 V 12.974925 12.842932 12.338500 2.112494 Zn 12.085883 6.299789 16.466715 0.319594 Zn 14.718928 2.715321 20.537433 0.709232 Zn 15.645338 1.276843 17.365452 0.164115 Zn 3.435933 2.720011 20.548785 0.319587 Zn 6.068978 6.304479 16.478067 0.709232 Zn 6.995388 7.742957 19.650048 0.164115 Zn 13.863967 6.299789 8.210285 0.319571 Zn 11.230922 2.715321 4.139567 0.709232 Zn 10.304512 1.276843 7.311548 0.164115 Zn 5.214017 2.720011 4.128215 0.319581 Zn 2.580972 6.304479 8.198933 0.709232 Zn 1.654562 7.742957 5.026952 0.164114 Zn 5.214017 11.739811 8.210285 0.319580 Zn 2.580972 15.324279 4.139567 0.709232 Zn 1.654562 16.762757 7.311548 0.164115 Zn 13.863967 15.319589 4.128215 0.319599 Zn 11.230922 11.735121 8.198933 0.709233 Zn 10.304512 10.296643 5.026952 0.164114 Zn 3.435933 11.739811 16.466715 0.319582 Zn 6.068978 15.324279 20.537433 0.709233 Zn 6.995388 16.762757 17.365452 0.164115 Zn 12.085883 15.319589 20.548785 0.319572 Zn 14.718928 11.735121 16.478067 0.709232 Zn 15.645338 10.296643 19.650048 0.164115 H 12.931675 0.160552 21.513409 0.100153 H 12.931675 5.096187 19.149352 0.113670 H 13.838190 16.560353 18.085773 0.107641 H 1.565641 1.720978 18.080838 0.076137 H 13.843380 3.613332 15.642750 0.103871 H 0.491317 3.423916 21.439378 0.082146 H 4.281725 8.859248 15.502091 0.100154 H 4.281725 3.923613 17.866148 0.113670 H 5.188240 10.499047 18.929727 0.107641 H 10.215591 7.298822 18.934662 0.076137 H 5.193430 5.406468 21.372750 0.103871 H 9.141267 5.595884 15.576122 0.082147 H 13.018175 0.160552 3.163591 0.100154 H 13.018175 5.096187 5.527648 0.113670 H 12.111660 16.560353 6.591227 0.107640 H 7.084309 1.720978 6.596162 0.076136 H 12.106470 3.613332 9.034250 0.103870 H 8.158633 3.423916 3.237622 0.082146 H 4.368225 8.859248 9.174909 0.100154 H 4.368225 3.923613 6.810852 0.113670 H 3.461710 10.499047 5.747273 0.107641 H 15.734259 7.298822 5.742338 0.076137 H 3.456520 5.406468 3.304250 0.103871 H 16.808583 5.595884 9.100878 0.082145 H 4.368225 17.879048 3.163591 0.100154 H 4.368225 12.943413 5.527648 0.113670 H 3.461710 1.479247 6.591227 0.107641 H 15.734259 16.318622 6.596162 0.076137 H 3.456520 14.426268 9.034250 0.103871 H 16.808583 14.615684 3.237622 0.082147 H 13.018175 9.180352 9.174909 0.100153 H 13.018175 14.115987 6.810852 0.113669 H 12.111660 7.540553 5.747273 0.107641 H 7.084309 10.740778 5.742338 0.076137 H 12.106470 12.633132 3.304250 0.103871 H 8.158633 12.443716 9.100878 0.082146 H 4.281725 17.879048 21.513409 0.100154 H 4.281725 12.943413 19.149352 0.113670 H 5.188240 1.479247 18.085773 0.107641 H 10.215591 16.318622 18.080838 0.076137 H 5.193430 14.426268 15.642750 0.103871 H 9.141267 14.615684 21.439378 0.082145 H 12.931675 9.180352 15.502091 0.100154 H 12.931675 14.115987 17.866148 0.113670 H 13.838190 7.540553 18.929727 0.107641 H 1.565641 10.740778 18.934662 0.076137 H 13.843380 12.633132 21.372750 0.103870 H 0.491317 12.443716 15.576122 0.082147 C 13.301893 0.009020 20.651194 0.133958 C 13.298433 4.544175 18.466786 0.152375 C 13.793210 17.168287 18.813498 0.143211 C 1.039724 2.079966 18.786353 0.165819 C 13.789750 3.746825 16.582944 0.136073 C 0.465367 2.996378 20.591723 0.131048 C 4.651943 9.010780 16.364306 0.133959 C 4.648483 4.475625 18.548714 0.152375 C 5.143260 9.891113 18.202002 0.143210 C 9.689674 6.939834 18.229147 0.165818 C 5.139800 5.272975 20.432556 0.136073 C 9.115317 6.023422 16.423777 0.131048 C 12.647957 0.009020 4.025806 0.133960 C 12.651417 4.544175 6.210214 0.152377 C 12.156640 17.168287 5.863502 0.143210 C 7.610226 2.079966 5.890647 0.165820 C 12.160100 3.746825 8.094056 0.136072 C 8.184583 2.996378 4.085277 0.131047 C 3.998007 9.010780 8.312694 0.133959 C 4.001467 4.475625 6.128286 0.152376 C 3.506690 9.891113 6.474998 0.143210 C 16.260176 6.939834 6.447853 0.165820 C 3.510150 5.272975 4.244444 0.136073 C 16.834533 6.023422 8.253223 0.131046 C 3.998007 -0.009020 4.025806 0.133958 C 4.001467 13.495425 6.210214 0.152376 C 3.506690 0.871313 5.863502 0.143210 C 16.260176 15.959634 5.890647 0.165818 C 3.510150 14.292775 8.094056 0.136073 C 16.834533 15.043222 4.085277 0.131048 C 12.647957 9.028820 8.312694 0.133958 C 12.651417 13.563975 6.128286 0.152374 C 12.156640 8.148487 6.474998 0.143211 C 7.610226 11.099766 6.447853 0.165819 C 12.160100 12.766625 4.244444 0.136074 C 8.184583 12.016178 8.253223 0.131048 C 4.651943 -0.009020 20.651194 0.133959 C 4.648483 13.495425 18.466786 0.152376 C 5.143260 0.871313 18.813498 0.143210 C 9.689674 15.959634 18.786353 0.165820 C 5.139800 14.292775 16.582944 0.136073 C 9.115317 15.043222 20.591723 0.131047 C 13.301893 9.028820 16.364306 0.133960 C 13.298433 13.563975 18.548714 0.152377 C 13.793210 8.148487 18.202002 0.143210 C 1.039724 11.099766 18.229147 0.165819 C 13.789750 12.766625 20.432556 0.136072 C 0.465367 12.016178 16.423777 0.131048 N 13.082184 4.738101 17.163100 -0.270185 N 13.073534 16.939184 19.932106 -0.266207 N 14.082119 0.853634 20.047101 -0.194656 N 16.658247 2.687900 19.964680 -0.190417 N 14.419467 0.274202 18.837435 -0.113939 N 14.397842 2.986636 17.470576 -0.114491 N 14.066549 3.514114 18.702945 -0.201322 N 17.025697 2.089707 18.788327 -0.103789 N 1.558721 2.642801 19.902741 -0.254944 N 4.432234 4.281699 19.852400 -0.270183 N 4.423584 10.120216 17.083394 -0.266211 N 5.432169 8.166166 16.968399 -0.194657 N 8.008297 6.331900 17.050820 -0.190417 N 5.769517 8.745598 18.178065 -0.113939 N 5.747892 6.033164 19.544924 -0.114491 N 5.416599 5.505686 18.312555 -0.201323 N 8.375747 6.930093 18.227173 -0.103789 N 10.208671 6.376999 17.112759 -0.254946 N 12.867666 4.738101 7.513900 -0.270177 N 12.876316 16.939184 4.744894 -0.266215 N 11.867731 0.853634 4.629899 -0.194657 N 9.291603 2.687900 4.712320 -0.190417 N 11.530383 0.274202 5.839565 -0.113939 N 11.552008 2.986636 7.206424 -0.114490 N 11.883301 3.514114 5.974055 -0.201322 N 8.924153 2.089707 5.888673 -0.103789 N 7.091229 2.642801 4.774259 -0.254942 N 4.217716 4.281699 4.824600 -0.270181 N 4.226366 10.120216 7.593606 -0.266210 N 3.217781 8.166166 7.708601 -0.194657 N 0.641653 6.331900 7.626180 -0.190416 N 2.880433 8.745598 6.498935 -0.113939 N 2.902058 6.033164 5.132076 -0.114491 N 3.233351 5.505686 6.364445 -0.201322 N 0.274203 6.930093 6.449827 -0.103788 N 15.741179 6.376999 7.564241 -0.254939 N 4.217716 13.301499 7.513900 -0.270181 N 4.226366 1.100416 4.744894 -0.266210 N 3.217781 17.185966 4.629899 -0.194657 N 0.641653 15.351700 4.712320 -0.190417 N 2.880433 17.765398 5.839565 -0.113939 N 2.902058 15.052964 7.206424 -0.114491 N 3.233351 14.525486 5.974055 -0.201323 N 0.274203 15.949893 5.888673 -0.103789 N 15.741179 15.396799 4.774259 -0.254947 N 12.867666 13.757901 4.824600 -0.270187 N 12.876316 7.919384 7.593606 -0.266206 N 11.867731 9.873434 7.708601 -0.194656 N 9.291603 11.707700 7.626180 -0.190417 N 11.530383 9.294002 6.498935 -0.113938 N 11.552008 12.006436 5.132076 -0.114491 N 11.883301 12.533914 6.364445 -0.201323 N 8.924153 11.109507 6.449827 -0.103789 N 7.091229 11.662601 7.564241 -0.254942 N 4.432234 13.301499 17.163100 -0.270182 N 4.423584 1.100416 19.932106 -0.266212 N 5.432169 17.185966 20.047101 -0.194657 N 8.008297 15.351700 19.964680 -0.190416 N 5.769517 17.765398 18.837435 -0.113939 N 5.747892 15.052964 17.470576 -0.114491 N 5.416599 14.525486 18.702945 -0.201323 N 8.375747 15.949893 18.788327 -0.103789 N 10.208671 15.396799 19.902741 -0.254939 N 13.082184 13.757901 19.852400 -0.270178 N 13.073534 7.919384 17.083394 -0.266214 N 14.082119 9.873434 16.968399 -0.194657 N 16.658247 11.707700 17.050820 -0.190417 N 14.419467 9.294002 18.178065 -0.113939 N 14.397842 12.006436 19.544924 -0.114491 N 14.066549 12.533914 18.312555 -0.201322 N 17.025697 11.109507 18.227173 -0.103789 N 1.558721 11.662601 17.112759 -0.254943 O 12.464924 2.798483 23.433526 -0.817273 O 14.725156 4.224874 23.966302 -1.025486 O 12.461810 8.096894 23.421681 -0.779546 O 11.439732 5.439661 20.916225 -0.882608 O 14.733460 6.693233 23.967289 -0.990690 O 15.704676 6.782348 1.813266 -0.857939 O 12.478591 5.452830 23.432539 -1.110985 O 15.699832 4.098417 1.806356 -0.868512 O 13.663980 6.807423 21.467509 -0.887313 O 13.677474 4.088495 21.503538 -0.940979 O 3.814974 6.221317 13.581974 -0.817274 O 6.075206 4.794926 13.049198 -1.025488 O 3.811860 0.922906 13.593819 -0.779547 O 2.789782 3.580139 16.099275 -0.882608 O 6.083510 2.326567 13.048211 -0.990691 O 7.054726 2.237452 10.525234 -0.857940 O 3.828641 3.566970 13.582961 -1.110986 O 7.049882 4.921383 10.532144 -0.868514 O 5.014030 2.212377 15.547991 -0.887314 O 5.027524 4.931305 15.511962 -0.940979 O 13.484926 2.798483 1.243474 -0.817273 O 11.224694 4.224874 0.710698 -1.025488 O 13.488040 8.096894 1.255319 -0.779546 O 14.510118 5.439661 3.760775 -0.882607 O 11.216390 6.693233 0.709711 -0.990691 O 10.245174 6.782348 22.863734 -0.857940 O 13.471259 5.452830 1.244461 -1.110985 O 10.250018 4.098417 22.870644 -0.868513 O 12.285870 6.807423 3.209491 -0.887314 O 12.272376 4.088495 3.173462 -0.940979 O 4.834976 6.221317 11.095026 -0.817274 O 2.574744 4.794926 11.627802 -1.025488 O 4.838090 0.922906 11.083181 -0.779546 O 5.860168 3.580139 8.577725 -0.882607 O 2.566440 2.326567 11.628789 -0.990691 O 1.595224 2.237452 14.151766 -0.857941 O 4.821309 3.566970 11.094039 -1.110985 O 1.600068 4.921383 14.144856 -0.868514 O 3.635920 2.212377 9.129009 -0.887314 O 3.622426 4.931305 9.165038 -0.940980 O 4.834976 15.241117 1.243474 -0.817273 O 2.574744 13.814726 0.710698 -1.025487 O 4.838090 9.942706 1.255319 -0.779546 O 5.860168 12.599939 3.760775 -0.882607 O 2.566440 11.346367 0.709711 -0.990691 O 1.595224 11.257252 22.863734 -0.857940 O 4.821309 12.586770 1.244461 -1.110985 O 1.600068 13.941183 22.870644 -0.868512 O 3.635920 11.232177 3.209491 -0.887314 O 3.622426 13.951105 3.173462 -0.940979 O 13.484926 11.818283 11.095026 -0.817274 O 11.224694 13.244674 11.627802 -1.025489 O 13.488040 17.116694 11.083181 -0.779547 O 14.510118 14.459461 8.577725 -0.882609 O 11.216390 15.713033 11.628789 -0.990691 O 10.245174 15.802148 14.151766 -0.857941 O 13.471259 14.472630 11.094039 -1.110986 O 10.250018 13.118217 14.144856 -0.868516 O 12.285870 15.827223 9.129009 -0.887315 O 12.272376 13.108295 9.165038 -0.940979 O 3.814974 15.241117 23.433526 -0.817273 O 6.075206 13.814726 23.966302 -1.025488 O 3.811860 9.942706 23.421681 -0.779546 O 2.789782 12.599939 20.916225 -0.882608 O 6.083510 11.346367 23.967289 -0.990691 O 7.054726 11.257252 1.813266 -0.857940 O 3.828641 12.586770 23.432539 -1.110985 O 7.049882 13.941183 1.806356 -0.868513 O 5.014030 11.232177 21.467509 -0.887315 O 5.027524 13.951105 21.503538 -0.940979 O 12.464924 11.818283 13.581974 -0.817275 O 14.725156 13.244674 13.049198 -1.025488 O 12.461810 17.116694 13.593819 -0.779547 O 11.439732 14.459461 16.099275 -0.882610 O 14.733460 15.713033 13.048211 -0.990689 O 15.704676 15.802148 10.525234 -0.857941 O 12.478591 14.472630 13.582961 -1.110986 O 15.699832 13.118217 10.532144 -0.868513 O 13.663980 15.827223 15.547991 -0.887314 O 13.677474 13.108295 15.511962 -0.940980 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 V 14.477075 5.511459 22.398819 1.501899 76.154001 0.16610865E+04 0.52715141E+05 14.857829 13.196861 -0.140773 1.778995 0.999866 51.624672 153.749537 0.490888 0.393170 -1.118171 -0.209207 0.019678 0.069185 0.221227 0.044816 0.140232 -0.029529 -0.565342 0.128063 -0.358019 0.091363 0.266656 16.874330 11.026523 -0.662565 1.438064 15.205835 1.864662 24.390631 1.756972 2 V 15.642570 5.443449 0.570779 1.636370 61.263915 0.13313306E+04 0.39842785E+05 12.825833 11.822153 -0.107254 1.843442 0.998903 46.290162 132.422008 0.519881 0.393676 -1.121557 -0.094235 0.011943 0.055043 0.109785 0.042077 0.104023 -0.011323 -0.309464 -0.057996 -0.208527 0.038468 0.170059 13.730530 11.143944 0.499462 2.867790 11.311255 0.372494 18.736390 1.586620 3 V 11.794899 6.969960 21.837664 1.515928 65.828850 0.15423115E+04 0.47777550E+05 13.194509 12.555763 0.101307 1.858779 0.999805 49.663599 143.479839 0.515833 0.383306 -1.131627 0.049292 -0.150623 0.151664 0.219360 0.108508 -0.086367 0.294961 0.279147 -0.208060 -0.415046 0.196291 0.218755 13.689814 13.432178 0.053103 -0.065861 11.527348 1.020494 16.109917 1.796978 4 V 11.799570 3.909181 21.852964 1.476907 71.582600 0.16839907E+04 0.53504600E+05 14.125559 13.249519 -0.088417 1.791208 0.999957 51.689060 152.901913 0.493132 0.390924 -1.122300 0.053400 0.197418 0.164524 0.262476 -0.109463 -0.103189 -0.351394 0.384734 -0.198666 -0.498420 0.240009 0.258412 14.892712 15.282696 -1.985667 -2.240812 12.329698 -0.540821 17.065742 1.902993 5 V 5.827125 3.508341 14.616681 1.501900 76.153831 0.16610820E+04 0.52714960E+05 14.857809 13.196845 -0.140773 1.778996 0.999866 51.624592 153.749222 0.490888 0.393170 -1.118171 -0.209206 -0.019678 -0.069185 0.221225 -0.044817 -0.140231 -0.029528 -0.565339 0.128057 -0.358016 0.091361 0.266655 16.874305 11.026507 0.662561 -1.438060 15.205811 1.864653 24.390597 1.756969 6 V 6.992620 3.576351 11.767721 1.636376 61.263322 0.13313146E+04 0.39842192E+05 12.825773 11.822103 -0.107260 1.843443 0.998903 46.289810 132.420844 0.519880 0.393677 -1.121556 -0.094230 -0.011944 -0.055041 0.109779 -0.042078 -0.104017 -0.011324 -0.309448 -0.058002 -0.208516 0.038464 0.170053 13.730462 11.143893 -0.499457 -2.867773 11.311207 0.372493 18.736286 1.586603 7 V 3.144949 2.049840 15.177836 1.515931 65.828547 0.15423021E+04 0.47777177E+05 13.194461 12.555719 0.101312 1.858782 0.999805 49.663463 143.479233 0.515834 0.383305 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0.70143743E+03 0.17229132E+05 8.225401 7.654872 1.560547 2.521288 0.999615 32.753016 75.138403 0.796001 0.313270 -1.232655 -0.000000 -0.006326 0.000000 0.006326 -0.000000 -0.029697 -0.000000 -0.003563 -0.127045 -0.054313 0.022955 0.031358 8.937136 7.183836 0.000000 1.186276 7.605053 -0.000001 12.022520 0.183328 38 V 4.324975 14.216468 0.000000 2.112493 37.898194 0.67763246E+03 0.16528451E+05 8.287824 7.656343 1.548380 2.521670 0.999617 32.582546 74.886538 0.774084 0.324399 -1.219941 -0.000000 0.008706 -0.000000 0.008706 0.000000 -0.025498 0.000000 0.005075 -0.099857 -0.043636 0.014106 0.029530 9.131384 7.035871 0.000001 0.689427 7.399432 0.000001 12.958849 0.198853 39 V 12.974925 16.109182 12.338500 2.089795 38.566812 0.70143728E+03 0.17229128E+05 8.225403 7.654874 1.560542 2.521287 0.999615 32.753003 75.138386 0.796000 0.313270 -1.232655 -0.000000 0.006326 0.000000 0.006326 0.000000 0.029696 -0.000000 -0.003563 -0.127045 -0.054313 0.022956 0.031357 8.937138 7.183838 -0.000000 -1.186273 7.605054 -0.000000 12.022522 0.183328 40 V 12.974925 12.842932 12.338500 2.112494 37.898179 0.67763238E+03 0.16528451E+05 8.287830 7.656350 1.548373 2.521668 0.999617 32.582522 74.886519 0.774083 0.324400 -1.219940 -0.000000 -0.008706 -0.000000 0.008706 -0.000000 0.025498 0.000000 0.005074 -0.099857 -0.043636 0.014106 0.029530 9.131389 7.035876 -0.000001 -0.689421 7.399441 0.000007 12.958850 0.198855 41 Zn 12.085883 6.299789 16.466715 0.319594 210.416321 0.48396070E+04 0.19899255E+06 29.896649 24.018846 -0.220821 1.656237 0.999412 70.007007 230.947037 0.333238 0.447018 -1.091925 0.003056 0.009897 0.390299 0.390436 0.020063 -0.011131 -0.042183 -0.005112 -1.708531 -0.571702 0.264967 0.306736 35.725597 47.727694 0.381859 1.935202 40.728730 -3.306702 18.720367 0.389539 42 Zn 14.718928 2.715321 20.537433 0.709232 126.449939 0.22633861E+04 0.76067676E+05 20.880825 15.779881 0.248910 1.895666 0.997244 51.989584 149.253954 0.441758 0.412553 -1.127136 -0.021297 0.021191 0.141153 0.144315 -0.055125 -0.009762 -0.031911 -0.051087 0.514277 -0.148510 -0.027251 0.175761 27.137827 26.426933 -6.727069 -8.244966 29.362393 10.994530 25.624157 0.021418 43 Zn 15.645338 1.276843 17.365452 0.164115 200.854386 0.57383560E+04 0.24406321E+06 28.605968 25.446189 0.053860 1.691495 0.999911 74.362257 242.456864 0.340331 0.423145 -1.116755 -0.129170 0.170153 0.204153 0.295492 0.254343 0.195241 -0.248935 0.081174 -0.358439 -0.477260 0.159263 0.317997 31.352791 34.846937 3.618170 -2.416049 32.642485 3.123993 26.568951 0.624497 44 Zn 3.435933 2.720011 20.548785 0.319587 210.421624 0.48397598E+04 0.19900045E+06 29.897109 24.019203 -0.220821 1.656231 0.999412 70.008101 230.951750 0.333235 0.447018 -1.091925 0.003057 -0.009898 -0.390333 0.390471 -0.020064 0.011133 -0.042186 -0.005112 -1.708664 -0.571747 0.264989 0.306758 35.726160 47.728460 -0.381887 -1.935235 40.729384 -3.306766 18.720638 0.389553 45 Zn 6.068978 6.304479 16.478067 0.709232 126.450027 0.22633876E+04 0.76067738E+05 20.880837 15.779887 0.248909 1.895665 0.997244 51.989601 149.254030 0.441758 0.412553 -1.127136 -0.021297 -0.021192 -0.141153 0.144315 0.055125 0.009762 -0.031911 -0.051087 0.514278 -0.148510 -0.027251 0.175761 27.137845 26.426937 6.727096 8.244986 29.362389 10.994548 25.624207 0.021419 46 Zn 6.995388 7.742957 19.650048 0.164115 200.854117 0.57383483E+04 0.24406280E+06 28.605944 25.446173 0.053860 1.691495 0.999911 74.362209 242.456664 0.340331 0.423145 -1.116755 -0.129169 -0.170152 -0.204152 0.295490 -0.254343 -0.195240 -0.248935 0.081174 -0.358437 -0.477259 0.159263 0.317996 31.352759 34.846894 -3.618134 2.416038 32.642474 3.124000 26.568908 0.624497 47 Zn 13.863967 6.299789 8.210285 0.319571 210.443159 0.48403878E+04 0.19903296E+06 29.899012 24.020699 -0.220837 1.656204 0.999413 70.012503 230.971009 0.333226 0.447015 -1.091925 -0.003060 0.009900 -0.390472 0.390609 -0.020065 -0.011140 0.042194 -0.005110 -1.709223 -0.571934 0.265080 0.306854 35.728446 47.731584 -0.381930 1.935376 40.731968 3.306999 18.721787 0.389573 48 Zn 11.230922 2.715321 4.139567 0.709232 126.450070 0.22633881E+04 0.76067761E+05 20.880841 15.779889 0.248909 1.895666 0.997244 51.989607 149.254045 0.441758 0.412553 -1.127136 0.021296 0.021192 -0.141153 0.144315 0.055125 -0.009762 0.031910 -0.051087 0.514277 -0.148510 -0.027251 0.175761 27.137849 26.426984 6.727120 -8.244987 29.362355 -10.994530 25.624210 0.021419 49 Zn 10.304512 1.276843 7.311548 0.164115 200.854133 0.57383501E+04 0.24406289E+06 28.605940 25.446174 0.053863 1.691496 0.999911 74.362227 242.456710 0.340332 0.423145 -1.116755 0.129170 0.170154 -0.204153 0.295492 -0.254343 0.195241 0.248936 0.081174 -0.358435 -0.477261 0.159264 0.317997 31.352753 34.846921 -3.618095 -2.415989 32.642479 -3.123985 26.568859 0.624496 50 Zn 5.214017 2.720011 4.128215 0.319581 210.429387 0.48399880E+04 0.19901226E+06 29.897796 24.019747 -0.220828 1.656221 0.999412 70.009695 230.958731 0.333232 0.447017 -1.091925 -0.003058 -0.009898 0.390383 0.390520 0.020064 0.011136 0.042189 -0.005111 -1.708866 -0.571814 0.265021 0.306793 35.726980 47.729562 0.381907 -1.935276 40.730326 3.306846 18.721052 0.389561 51 Zn 2.580972 6.304479 8.198933 0.709232 126.449915 0.22633855E+04 0.76067650E+05 20.880822 15.779879 0.248911 1.895666 0.997244 51.989575 149.253912 0.441758 0.412553 -1.127136 0.021297 -0.021192 0.141153 0.144315 -0.055125 0.009761 0.031911 -0.051085 0.514276 -0.148509 -0.027252 0.175761 27.137823 26.427002 -6.727088 8.244965 29.362338 -10.994502 25.624130 0.021420 52 Zn 1.654562 7.742957 5.026952 0.164114 200.854773 0.57383699E+04 0.24406394E+06 28.605995 25.446212 0.053863 1.691495 0.999911 74.362360 242.457243 0.340331 0.423145 -1.116755 0.129170 -0.170154 0.204156 0.295494 0.254343 -0.195242 0.248937 0.081174 -0.358444 -0.477262 0.159264 0.317998 31.352823 34.847000 3.618174 2.415995 32.642523 -3.124010 26.568946 0.624498 53 Zn 5.214017 11.739811 8.210285 0.319580 210.426689 0.48399089E+04 0.19900816E+06 29.897549 24.019552 -0.220822 1.656225 0.999412 70.009164 230.956336 0.333233 0.447017 -1.091925 -0.003058 -0.009898 -0.390366 0.390503 0.020064 -0.011135 -0.042188 -0.005111 -1.708792 -0.571790 0.265010 0.306780 35.726685 47.729159 0.381886 1.935274 40.729987 -3.306824 18.720908 0.389568 54 Zn 2.580972 15.324279 4.139567 0.709232 126.450135 0.22633892E+04 0.76067811E+05 20.880851 15.779894 0.248907 1.895665 0.997244 51.989616 149.254108 0.441758 0.412553 -1.127136 0.021297 -0.021192 -0.141153 0.144315 -0.055125 -0.009762 -0.031911 -0.051090 0.514280 -0.148511 -0.027251 0.175762 27.137867 26.426929 -6.727097 -8.244986 29.362443 10.994566 25.624228 0.021419 55 Zn 1.654562 16.762757 7.311548 0.164115 200.854047 0.57383452E+04 0.24406264E+06 28.605942 25.446170 0.053860 1.691495 0.999911 74.362177 242.456563 0.340331 0.423145 -1.116755 0.129169 -0.170152 -0.204151 0.295490 0.254343 0.195241 -0.248934 0.081173 -0.358433 -0.477259 0.159263 0.317995 31.352760 34.846896 3.618127 -2.416052 32.642491 3.123988 26.568894 0.624496 56 Zn 13.863967 15.319589 4.128215 0.319599 210.409766 0.48394144E+04 0.19898259E+06 29.896069 24.018387 -0.220816 1.656245 0.999412 70.005660 230.941135 0.333240 0.447019 -1.091925 -0.003056 0.009896 0.390256 0.390393 -0.020062 0.011129 -0.042182 -0.005113 -1.708358 -0.571645 0.264939 0.306706 35.724910 47.726762 -0.381849 -1.935158 40.727964 -3.306632 18.720006 0.389529 57 Zn 11.230922 11.735121 8.198933 0.709233 126.449860 0.22633850E+04 0.76067627E+05 20.880816 15.779878 0.248910 1.895666 0.997244 51.989569 149.253898 0.441758 0.412553 -1.127136 0.021297 0.021192 0.141153 0.144315 0.055125 0.009762 -0.031911 -0.051086 0.514277 -0.148510 -0.027252 0.175761 27.137813 26.426937 6.727058 8.244958 29.362380 10.994514 25.624121 0.021419 58 Zn 10.304512 10.296643 5.026952 0.164114 200.854719 0.57383673E+04 0.24406381E+06 28.605994 25.446208 0.053861 1.691495 0.999911 74.362340 242.457182 0.340331 0.423145 -1.116755 0.129170 0.170153 0.204155 0.295493 -0.254343 -0.195241 -0.248936 0.081174 -0.358444 -0.477261 0.159263 0.317997 31.352823 34.846984 -3.618205 2.416056 32.642516 3.124000 26.568968 0.624498 59 Zn 3.435933 11.739811 16.466715 0.319582 210.424731 0.48398516E+04 0.19900520E+06 29.897378 24.019418 -0.220821 1.656228 0.999412 70.008756 230.954572 0.333234 0.447017 -1.091925 0.003057 -0.009898 0.390353 0.390491 -0.020064 -0.011134 0.042187 -0.005112 -1.708742 -0.571773 0.265001 0.306772 35.726478 47.728890 -0.381881 1.935257 40.729735 3.306806 18.720808 0.389564 60 Zn 6.068978 15.324279 20.537433 0.709233 126.449971 0.22633865E+04 0.76067691E+05 20.880829 15.779883 0.248910 1.895666 0.997244 51.989586 149.253968 0.441758 0.412553 -1.127136 -0.021296 -0.021192 0.141153 0.144315 0.055124 -0.009761 0.031910 -0.051089 0.514278 -0.148510 -0.027252 0.175761 27.137834 26.426994 6.727089 -8.244971 29.362349 -10.994514 25.624158 0.021418 61 Zn 6.995388 16.762757 17.365452 0.164115 200.854356 0.57383551E+04 0.24406316E+06 28.605964 25.446185 0.053861 1.691495 0.999911 74.362254 242.456839 0.340331 0.423145 -1.116755 -0.129169 -0.170153 0.204153 0.295492 -0.254343 0.195240 0.248935 0.081174 -0.358440 -0.477260 0.159263 0.317997 31.352784 34.846942 -3.618148 -2.416001 32.642474 -3.124019 26.568937 0.624497 62 Zn 12.085883 15.319589 20.548785 0.319572 210.439903 0.48402928E+04 0.19902804E+06 29.898723 24.020471 -0.220833 1.656209 0.999413 70.011840 230.968093 0.333227 0.447016 -1.091925 0.003059 0.009899 -0.390451 0.390588 0.020065 0.011139 0.042193 -0.005110 -1.709135 -0.571904 0.265066 0.306838 35.728096 47.731098 0.381922 -1.935355 40.731585 3.306959 18.721606 0.389571 63 Zn 14.718928 11.735121 16.478067 0.709232 126.449908 0.22633862E+04 0.76067677E+05 20.880822 15.779882 0.248911 1.895666 0.997244 51.989585 149.253949 0.441758 0.412553 -1.127136 -0.021297 0.021192 -0.141154 0.144316 -0.055125 0.009761 0.031910 -0.051085 0.514276 -0.148509 -0.027251 0.175761 27.137813 26.426930 -6.727089 8.244961 29.362329 -10.994513 25.624182 0.021418 64 Zn 15.645338 10.296643 19.650048 0.164115 200.854001 0.57383442E+04 0.24406258E+06 28.605930 25.446162 0.053862 1.691496 0.999911 74.362190 242.456560 0.340332 0.423145 -1.116755 -0.129169 0.170153 -0.204152 0.295491 0.254342 -0.195241 0.248935 0.081173 -0.358437 -0.477259 0.159264 0.317996 31.352743 34.846885 3.618114 2.415991 32.642479 -3.123983 26.568865 0.624495 65 H 12.931675 0.160552 21.513409 0.100153 1.833325 0.14481565E+02 0.16765166E+03 2.660563 2.371501 -1.434578 2.203124 0.990410 4.270611 13.702648 0.363288 1.456339 -0.675140 -0.012844 0.015313 0.050963 0.054742 0.010263 -0.003265 0.035825 0.015438 0.053031 -0.041820 0.001373 0.040447 2.756511 2.231866 -0.082407 -0.718988 2.304552 0.529935 3.733115 0.012080 66 H 12.931675 5.096187 19.149352 0.113670 1.030640 0.70036665E+01 0.68097424E+02 1.833810 1.654294 -1.328594 2.252057 0.993109 3.923831 11.808902 0.429902 1.465316 -0.669332 -0.019838 0.033424 0.040645 0.056238 -0.015775 0.005806 0.004314 -0.006831 0.026533 -0.022243 0.010462 0.011781 1.935971 1.633991 -0.334427 -0.389693 1.931398 0.483665 2.242525 -0.001582 67 H 13.838190 16.560353 18.085773 0.107641 1.328671 0.91161785E+01 0.93962414E+02 2.119180 1.849346 -1.327852 2.248457 0.993045 3.979328 12.029409 0.422386 1.406873 -0.681313 0.006654 -0.036754 -0.040472 0.055074 0.011497 -0.013758 0.009370 -0.026266 0.016430 -0.028075 0.010423 0.017652 2.311025 1.601185 0.087764 0.008453 2.708612 0.999577 2.623279 0.003223 68 H 1.565641 1.720978 18.080838 0.076137 2.223748 0.17328199E+02 0.20836411E+03 2.887714 2.485935 -1.771992 2.008121 0.989083 4.803437 15.356130 0.380872 1.337388 -0.694469 0.022950 -0.002777 -0.021901 0.031845 0.004433 0.015153 -0.018857 0.028774 -0.025871 -0.032032 0.006112 0.025920 3.131870 3.519851 -0.506490 -1.293357 2.352195 0.516847 3.523563 0.021931 69 H 13.843380 3.613332 15.642750 0.103871 2.211529 0.17346927E+02 0.20854069E+03 2.986388 2.584774 -1.171959 2.327698 0.994583 4.095509 13.069925 0.352764 1.444289 -0.681588 0.008238 -0.015617 -0.049326 0.052391 -0.001383 -0.011003 0.025045 -0.001642 0.029341 -0.024900 -0.006461 0.031361 3.146723 2.229553 -0.111424 -0.201850 2.360915 0.459797 4.849700 0.009259 70 H 0.491317 3.423916 21.439378 0.082146 2.405187 0.20039868E+02 0.25160920E+03 3.165231 2.774552 -1.679336 2.072351 0.986832 4.842866 16.178448 0.338651 1.440530 -0.677033 -0.005206 0.014503 0.038628 0.041588 0.017089 -0.031811 0.001443 0.011204 0.035654 -0.035419 -0.004707 0.040126 3.281524 2.630234 -0.095209 -0.176497 2.773024 1.145337 4.441312 0.019091 71 H 4.281725 8.859248 15.502091 0.100154 1.833281 0.14481124E+02 0.16764511E+03 2.660512 2.371460 -1.434551 2.203138 0.990410 4.270536 13.702302 0.363293 1.456333 -0.675142 -0.012844 -0.015311 -0.050964 0.054742 -0.010264 0.003267 0.035822 0.015435 0.053032 -0.041818 0.001373 0.040445 2.756457 2.231827 0.082406 0.718969 2.304507 0.529919 3.733036 0.012079 72 H 4.281725 3.923613 17.866148 0.113670 1.030638 0.70036490E+01 0.68097213E+02 1.833808 1.654292 -1.328592 2.252058 0.993109 3.923826 11.808884 0.429902 1.465316 -0.669332 -0.019838 -0.033424 -0.040645 0.056238 0.015775 -0.005806 0.004313 -0.006831 0.026533 -0.022243 0.010462 0.011781 1.935969 1.633990 0.334427 0.389693 1.931396 0.483664 2.242523 -0.001582 73 H 5.188240 10.499047 18.929727 0.107641 1.328674 0.91162046E+01 0.93962752E+02 2.119182 1.849348 -1.327856 2.248455 0.993045 3.979335 12.029435 0.422386 1.406872 -0.681313 0.006655 0.036754 0.040472 0.055074 -0.011497 0.013758 0.009371 -0.026266 0.016429 -0.028075 0.010423 0.017652 2.311028 1.601187 -0.087764 -0.008453 2.708616 0.999578 2.623281 0.003222 74 H 10.215591 7.298822 18.934662 0.076137 2.223757 0.17328284E+02 0.20836540E+03 2.887721 2.485940 -1.771996 2.008119 0.989083 4.803450 15.356182 0.380872 1.337387 -0.694469 0.022950 0.002777 0.021901 0.031844 -0.004433 -0.015154 -0.018857 0.028774 -0.025871 -0.032033 0.006113 0.025920 3.131877 3.519861 0.506492 1.293361 2.352200 0.516849 3.523572 0.021932 75 H 5.193430 5.406468 21.372750 0.103871 2.211548 0.17347108E+02 0.20854343E+03 2.986406 2.584788 -1.171968 2.327693 0.994583 4.095528 13.070009 0.352763 1.444289 -0.681588 0.008238 0.015617 0.049326 0.052391 0.001382 0.011003 0.025046 -0.001642 0.029341 -0.024901 -0.006461 0.031362 3.146742 2.229565 0.111426 0.201852 2.360928 0.459802 4.849732 0.009259 76 H 9.141267 5.595884 15.576122 0.082147 2.405164 0.20039628E+02 0.25160534E+03 3.165208 2.774534 -1.679327 2.072357 0.986832 4.842831 16.178284 0.338652 1.440528 -0.677033 -0.005206 -0.014503 -0.038628 0.041588 -0.017089 0.031809 0.001444 0.011205 0.035654 -0.035418 -0.004707 0.040124 3.281499 2.630215 0.095207 0.176494 2.773005 1.145326 4.441278 0.019092 77 H 13.018175 0.160552 3.163591 0.100154 1.833238 0.14480706E+02 0.16763891E+03 2.660465 2.371422 -1.434524 2.203151 0.990411 4.270466 13.701981 0.363297 1.456328 -0.675143 0.012845 0.015310 -0.050965 0.054743 -0.010266 -0.003269 -0.035819 0.015433 0.053032 -0.041815 0.001373 0.040442 2.756406 2.231791 0.082404 -0.718952 2.304466 -0.529903 3.732962 0.012079 78 H 13.018175 5.096187 5.527648 0.113670 1.030632 0.70036024E+01 0.68096640E+02 1.833802 1.654287 -1.328585 2.252062 0.993109 3.923813 11.808831 0.429903 1.465316 -0.669332 0.019839 0.033424 -0.040645 0.056238 0.015775 0.005806 -0.004313 -0.006831 0.026533 -0.022243 0.010462 0.011782 1.935963 1.633984 0.334425 -0.389692 1.931389 -0.483663 2.242516 -0.001582 79 H 12.111660 16.560353 6.591227 0.107640 1.328675 0.91162105E+01 0.93962835E+02 2.119184 1.849350 -1.327857 2.248454 0.993045 3.979338 12.029449 0.422386 1.406873 -0.681312 -0.006655 -0.036754 0.040472 0.055074 -0.011497 -0.013758 -0.009371 -0.026266 0.016429 -0.028075 0.010423 0.017653 2.311029 1.601188 -0.087765 0.008453 2.708618 -0.999578 2.623281 0.003223 80 H 7.084309 1.720978 6.596162 0.076136 2.223789 0.17328575E+02 0.20836978E+03 2.887747 2.485960 -1.772008 2.008111 0.989083 4.803490 15.356343 0.380871 1.337385 -0.694469 -0.022950 -0.002777 0.021900 0.031843 -0.004434 0.015155 0.018859 0.028775 -0.025872 -0.032035 0.006114 0.025921 3.131908 3.519896 0.506499 -1.293379 2.352218 -0.516856 3.523608 0.021931 81 H 12.106470 3.613332 9.034250 0.103870 2.211646 0.17348041E+02 0.20855780E+03 2.986509 2.584869 -1.172009 2.327673 0.994582 4.095633 13.070514 0.352754 1.444302 -0.681586 -0.008239 -0.015619 0.049325 0.052390 0.001380 -0.011006 -0.025049 -0.001641 0.029338 -0.024906 -0.006459 0.031365 3.146855 2.229633 0.111434 -0.201863 2.361005 -0.459826 4.849925 0.009260 82 H 8.158633 3.423916 3.237622 0.082146 2.405216 0.20040166E+02 0.25161397E+03 3.165259 2.774574 -1.679348 2.072345 0.986832 4.842908 16.178642 0.338649 1.440531 -0.677032 0.005207 0.014503 -0.038627 0.041587 -0.017089 -0.031813 -0.001444 0.011202 0.035653 -0.035420 -0.004707 0.040127 3.281553 2.630258 0.095211 -0.176501 2.773047 -1.145351 4.441356 0.019093 83 H 4.368225 8.859248 9.174909 0.100154 1.833284 0.14481155E+02 0.16764556E+03 2.660516 2.371463 -1.434553 2.203137 0.990410 4.270541 13.702325 0.363293 1.456333 -0.675142 0.012844 -0.015312 0.050963 0.054742 0.010264 0.003267 -0.035823 0.015436 0.053031 -0.041818 0.001373 0.040445 2.756460 2.231830 -0.082406 0.718971 2.304510 -0.529920 3.733041 0.012079 84 H 4.368225 3.923613 6.810852 0.113670 1.030635 0.70036282E+01 0.68096955E+02 1.833805 1.654289 -1.328589 2.252060 0.993109 3.923820 11.808858 0.429903 1.465316 -0.669332 0.019839 -0.033424 0.040645 0.056238 -0.015775 -0.005806 -0.004313 -0.006831 0.026533 -0.022243 0.010462 0.011781 1.935966 1.633987 -0.334426 0.389692 1.931392 -0.483664 2.242519 -0.001582 85 H 3.461710 10.499047 5.747273 0.107641 1.328673 0.91161961E+01 0.93962651E+02 2.119182 1.849348 -1.327856 2.248455 0.993045 3.979334 12.029435 0.422386 1.406873 -0.681312 -0.006655 0.036754 -0.040472 0.055074 0.011497 0.013758 -0.009371 -0.026266 0.016429 -0.028075 0.010423 0.017653 2.311028 1.601187 0.087765 -0.008453 2.708616 -0.999578 2.623281 0.003222 86 H 15.734259 7.298822 5.742338 0.076137 2.223765 0.17328350E+02 0.20836637E+03 2.887727 2.485944 -1.771998 2.008117 0.989083 4.803456 15.356202 0.380872 1.337386 -0.694469 -0.022950 0.002777 -0.021900 0.031844 0.004434 -0.015155 0.018858 0.028775 -0.025872 -0.032034 0.006113 0.025921 3.131885 3.519867 -0.506495 1.293367 2.352204 -0.516853 3.523583 0.021931 87 H 3.456520 5.406468 3.304250 0.103871 2.211583 0.17347444E+02 0.20854859E+03 2.986442 2.584817 -1.171983 2.327686 0.994583 4.095565 13.070184 0.352760 1.444293 -0.681587 -0.008238 0.015618 -0.049325 0.052390 -0.001381 0.011004 -0.025047 -0.001641 0.029340 -0.024903 -0.006460 0.031363 3.146781 2.229589 -0.111429 0.201856 2.360955 -0.459810 4.849799 0.009260 88 H 16.808583 5.595884 9.100878 0.082145 2.405274 0.20040764E+02 0.25162363E+03 3.165317 2.774621 -1.679371 2.072333 0.986831 4.842996 16.179061 0.338645 1.440537 -0.677031 0.005209 -0.014503 0.038626 0.041587 0.017089 0.031817 -0.001444 0.011199 0.035652 -0.035424 -0.004707 0.040130 3.281616 2.630307 -0.095215 0.176509 2.773095 -1.145380 4.441445 0.019094 89 H 4.368225 17.879048 3.163591 0.100154 1.833296 0.14481273E+02 0.16764733E+03 2.660530 2.371475 -1.434561 2.203132 0.990410 4.270564 13.702432 0.363291 1.456336 -0.675141 0.012844 -0.015312 -0.050963 0.054742 0.010264 -0.003267 0.035823 0.015436 0.053032 -0.041819 0.001373 0.040446 2.756475 2.231840 -0.082406 -0.718975 2.304523 0.529925 3.733063 0.012080 90 H 4.368225 12.943413 5.527648 0.113670 1.030636 0.70036361E+01 0.68097059E+02 1.833806 1.654291 -1.328591 2.252059 0.993109 3.923824 11.808877 0.429902 1.465317 -0.669332 0.019839 -0.033424 -0.040645 0.056238 -0.015775 0.005806 0.004313 -0.006831 0.026533 -0.022243 0.010462 0.011782 1.935968 1.633988 -0.334426 -0.389692 1.931394 0.483664 2.242521 -0.001582 91 H 3.461710 1.479247 6.591227 0.107641 1.328675 0.91162154E+01 0.93962911E+02 2.119186 1.849351 -1.327858 2.248454 0.993045 3.979340 12.029462 0.422385 1.406874 -0.681312 -0.006655 0.036754 0.040472 0.055074 0.011497 -0.013758 0.009371 -0.026267 0.016430 -0.028076 0.010423 0.017653 2.311032 1.601189 0.087765 0.008453 2.708621 0.999580 2.623286 0.003222 92 H 15.734259 16.318622 6.596162 0.076137 2.223745 0.17328176E+02 0.20836380E+03 2.887713 2.485934 -1.771991 2.008122 0.989083 4.803436 15.356130 0.380872 1.337389 -0.694469 -0.022950 0.002778 0.021901 0.031845 0.004433 0.015153 -0.018857 0.028775 -0.025870 -0.032032 0.006112 0.025920 3.131867 3.519850 -0.506489 -1.293355 2.352193 0.516846 3.523559 0.021932 93 H 3.456520 14.426268 9.034250 0.103871 2.211567 0.17347287E+02 0.20854617E+03 2.986424 2.584802 -1.171977 2.327689 0.994583 4.095549 13.070103 0.352761 1.444290 -0.681588 -0.008238 0.015617 0.049325 0.052391 -0.001382 -0.011004 0.025046 -0.001641 0.029341 -0.024902 -0.006460 0.031363 3.146761 2.229577 -0.111427 -0.201854 2.360942 0.459806 4.849765 0.009259 94 H 16.808583 14.615684 3.237622 0.082147 2.405140 0.20039383E+02 0.25160141E+03 3.165186 2.774516 -1.679317 2.072362 0.986832 4.842795 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0.91161837E+01 0.93962484E+02 2.119181 1.849347 -1.327853 2.248456 0.993045 3.979330 12.029417 0.422386 1.406873 -0.681313 -0.006655 -0.036755 -0.040472 0.055074 -0.011497 0.013758 0.009371 -0.026266 0.016430 -0.028076 0.010423 0.017652 2.311026 1.601185 -0.087764 -0.008453 2.708613 0.999577 2.623280 0.003223 98 H 7.084309 10.740778 5.742338 0.076137 2.223756 0.17328270E+02 0.20836516E+03 2.887719 2.485938 -1.771995 2.008119 0.989083 4.803446 15.356160 0.380872 1.337386 -0.694469 -0.022950 -0.002777 -0.021900 0.031844 -0.004433 -0.015154 -0.018858 0.028774 -0.025871 -0.032033 0.006113 0.025920 3.131875 3.519858 0.506492 1.293361 2.352198 0.516849 3.523571 0.021931 99 H 12.106470 12.633132 3.304250 0.103871 2.211501 0.17346658E+02 0.20853655E+03 2.986358 2.584751 -1.171947 2.327704 0.994584 4.095478 13.069776 0.352766 1.444285 -0.681589 -0.008237 -0.015616 -0.049326 0.052391 0.001383 0.011002 0.025044 -0.001642 0.029342 -0.024898 -0.006462 0.031360 3.146690 2.229534 0.111422 0.201847 2.360893 0.459790 4.849644 0.009259 100 H 8.158633 12.443716 9.100878 0.082146 2.405207 0.20040071E+02 0.25161242E+03 3.165248 2.774566 -1.679345 2.072347 0.986832 4.842894 16.178572 0.338650 1.440530 -0.677033 0.005207 0.014503 0.038627 0.041587 -0.017089 0.031812 0.001444 0.011202 0.035654 -0.035420 -0.004707 0.040127 3.281542 2.630249 0.095210 0.176500 2.773038 1.145346 4.441339 0.019093 101 H 4.281725 17.879048 21.513409 0.100154 1.833273 0.14481047E+02 0.16764397E+03 2.660504 2.371453 -1.434547 2.203140 0.990411 4.270525 13.702251 0.363294 1.456332 -0.675142 -0.012844 -0.015311 0.050964 0.054742 -0.010265 -0.003267 -0.035822 0.015435 0.053032 -0.041817 0.001373 0.040445 2.756447 2.231821 0.082405 -0.718966 2.304500 -0.529916 3.733022 0.012079 102 H 4.281725 12.943413 19.149352 0.113670 1.030637 0.70036457E+01 0.68097176E+02 1.833807 1.654292 -1.328592 2.252058 0.993109 3.923826 11.808885 0.429902 1.465317 -0.669332 -0.019839 -0.033424 0.040645 0.056238 0.015775 0.005806 -0.004313 -0.006831 0.026533 -0.022243 0.010462 0.011782 1.935969 1.633989 0.334427 -0.389693 1.931395 -0.483664 2.242523 -0.001582 103 H 5.188240 1.479247 18.085773 0.107641 1.328672 0.91161911E+01 0.93962589E+02 2.119182 1.849348 -1.327855 2.248455 0.993045 3.979333 12.029432 0.422386 1.406874 -0.681312 0.006655 0.036754 -0.040472 0.055074 -0.011497 -0.013758 -0.009371 -0.026266 0.016430 -0.028075 0.010423 0.017652 2.311028 1.601187 -0.087765 0.008453 2.708615 -0.999578 2.623281 0.003223 104 H 10.215591 16.318622 18.080838 0.076137 2.223751 0.17328223E+02 0.20836446E+03 2.887717 2.485936 -1.771992 2.008121 0.989083 4.803438 15.356132 0.380872 1.337387 -0.694469 0.022951 0.002777 -0.021900 0.031844 -0.004433 0.015154 0.018857 0.028775 -0.025871 -0.032033 0.006112 0.025921 3.131872 3.519852 0.506492 -1.293359 2.352196 -0.516850 3.523568 0.021931 105 H 5.193430 14.426268 15.642750 0.103871 2.211560 0.17347227E+02 0.20854525E+03 2.986418 2.584798 -1.171974 2.327690 0.994583 4.095541 13.070068 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0.70036192E+01 0.68096835E+02 1.833803 1.654288 -1.328586 2.252061 0.993109 3.923815 11.808834 0.429903 1.465314 -0.669332 -0.019839 0.033424 -0.040645 0.056238 -0.015775 -0.005806 -0.004313 -0.006831 0.026533 -0.022243 0.010462 0.011782 1.935964 1.633985 -0.334426 0.389692 1.931390 -0.483664 2.242517 -0.001582 109 H 13.838190 7.540553 18.929727 0.107641 1.328674 0.91162095E+01 0.93962826E+02 2.119183 1.849349 -1.327857 2.248454 0.993045 3.979338 12.029450 0.422386 1.406873 -0.681312 0.006655 -0.036754 0.040472 0.055074 0.011497 0.013758 -0.009371 -0.026266 0.016430 -0.028075 0.010423 0.017653 2.311029 1.601188 0.087765 -0.008453 2.708618 -0.999578 2.623282 0.003222 110 H 1.565641 10.740778 18.934662 0.076137 2.223746 0.17328178E+02 0.20836379E+03 2.887712 2.485933 -1.771991 2.008122 0.989083 4.803434 15.356116 0.380872 1.337388 -0.694469 0.022950 -0.002777 0.021901 0.031845 0.004433 -0.015153 0.018857 0.028775 -0.025870 -0.032032 0.006112 0.025920 3.131867 3.519847 -0.506490 1.293355 2.352193 -0.516847 3.523560 0.021931 111 H 13.843380 12.633132 21.372750 0.103870 2.211632 0.17347906E+02 0.20855570E+03 2.986493 2.584857 -1.172002 2.327676 0.994583 4.095617 13.070434 0.352756 1.444299 -0.681586 0.008239 -0.015618 0.049325 0.052390 -0.001381 0.011006 -0.025049 -0.001641 0.029339 -0.024906 -0.006459 0.031365 3.146837 2.229623 -0.111433 0.201861 2.360993 -0.459822 4.849895 0.009259 112 H 0.491317 12.443716 15.576122 0.082147 2.405196 0.20039958E+02 0.25161063E+03 3.165238 2.774558 -1.679341 2.072349 0.986832 4.842879 16.178505 0.338651 1.440529 -0.677033 -0.005207 0.014503 -0.038628 0.041588 0.017089 0.031812 -0.001444 0.011203 0.035654 -0.035419 -0.004707 0.040126 3.281531 2.630241 -0.095209 0.176498 2.773030 -1.145340 4.441324 0.019092 113 C 13.301893 0.009020 20.651194 0.133958 27.762339 0.32798310E+03 0.73472306E+04 8.451491 6.314852 -0.055156 1.993018 0.998736 27.613438 83.302858 0.599691 0.455938 -1.017566 0.025804 -0.026709 -0.042433 0.056390 -0.010598 0.038526 0.038499 0.073754 0.081647 -0.073143 0.005240 0.067903 9.667005 6.765230 2.575120 -2.147806 11.647580 2.465167 10.588205 0.018356 114 C 13.298433 4.544175 18.466786 0.152375 25.871178 0.31496457E+03 0.69224000E+04 7.969102 6.137867 0.094242 2.062891 0.998306 25.926688 75.244488 0.621307 0.448543 -1.030902 0.008371 -0.007611 -0.044472 0.045888 0.013242 0.000016 0.021417 0.023011 -0.037183 -0.032098 0.005614 0.026484 9.070150 6.678588 -3.721415 -0.611499 9.654067 0.962517 10.877793 0.005538 115 C 13.793210 17.168287 18.813498 0.143211 27.303806 0.31439432E+03 0.69029851E+04 8.245366 6.089298 0.196499 2.090198 0.998886 26.060974 75.462474 0.630744 0.442274 -1.035099 -0.010333 0.009146 0.052898 0.054669 -0.022445 0.000353 0.002098 -0.014275 -0.010670 -0.021901 -0.003506 0.025408 9.867502 6.373133 2.868539 -0.940870 13.538784 3.902839 9.690588 0.012909 116 C 1.039724 2.079966 18.786353 0.165819 25.873009 0.29755839E+03 0.64651045E+04 7.951681 5.900904 0.170657 2.086953 0.998620 25.922462 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0.133959 27.762141 0.32798094E+03 0.73471621E+04 8.451427 6.314818 -0.055125 1.993028 0.998736 27.613269 83.301942 0.599695 0.455936 -1.017568 0.025804 0.026711 0.042432 0.056390 0.010597 -0.038523 0.038493 0.073750 0.081654 -0.073137 0.005237 0.067900 9.666924 6.765178 -2.575092 2.147785 11.647476 2.465141 10.588119 0.018354 120 C 4.648483 4.475625 18.548714 0.152375 25.871130 0.31496386E+03 0.69223801E+04 7.969090 6.137858 0.094247 2.062893 0.998306 25.926656 75.244356 0.621308 0.448543 -1.030903 0.008371 0.007611 0.044472 0.045888 -0.013241 -0.000016 0.021416 0.023011 -0.037185 -0.032098 0.005614 0.026484 9.070136 6.678578 3.721408 0.611498 9.654051 0.962515 10.877779 0.005537 121 C 5.143260 9.891113 18.202002 0.143210 27.303919 0.31439581E+03 0.69030268E+04 8.245395 6.089318 0.196487 2.090193 0.998886 26.061036 75.462739 0.630742 0.442274 -1.035099 -0.010333 -0.009146 -0.052898 0.054669 0.022446 -0.000352 0.002099 -0.014274 -0.010668 -0.021902 -0.003506 0.025408 9.867539 6.373154 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2.090189 0.998886 26.061088 75.462967 0.630740 0.442275 -1.035098 0.010333 0.009147 -0.052898 0.054669 0.022447 0.000353 -0.002100 -0.014274 -0.010665 -0.021903 -0.003505 0.025408 9.867571 6.373173 -2.868568 -0.940867 13.538902 -3.902869 9.690637 0.012910 128 C 7.610226 2.079966 5.890647 0.165820 25.872988 0.29755767E+03 0.64650869E+04 7.951679 5.900897 0.170654 2.086952 0.998620 25.922466 75.468433 0.642402 0.438830 -1.033746 -0.004910 0.045552 -0.037962 0.059499 -0.001574 -0.000012 0.052221 -0.036576 -0.021762 -0.046917 -0.014654 0.061571 9.330780 13.672786 1.011240 -2.838393 5.181111 -2.133527 9.138444 0.013628 129 C 12.160100 3.746825 8.094056 0.136072 25.745330 0.30165175E+03 0.65591663E+04 7.770094 5.825122 0.342208 2.127441 0.999885 26.184652 75.608127 0.667771 0.421828 -1.046762 0.010830 0.019619 -0.043585 0.049009 -0.034505 -0.025368 -0.035312 0.023357 -0.038465 -0.065741 0.022902 0.042839 8.702496 6.030154 2.780409 -0.197467 8.077928 -0.786727 11.999406 0.009600 130 C 8.184583 2.996378 4.085277 0.131047 27.830026 0.32391268E+03 0.72432241E+04 8.440438 6.237625 -0.022590 2.001127 0.999009 27.784343 84.115291 0.608079 0.450445 -1.019274 -0.013384 -0.022956 0.051200 0.057685 -0.028658 -0.044143 0.036934 -0.079653 0.041565 -0.070785 -0.010502 0.081287 9.639409 12.703541 0.512023 -1.008777 5.827200 -3.116342 10.387487 0.019217 131 C 3.998007 9.010780 8.312694 0.133959 27.762141 0.32798090E+03 0.73471612E+04 8.451427 6.314817 -0.055127 1.993028 0.998736 27.613270 83.301951 0.599696 0.455936 -1.017568 -0.025803 0.026710 -0.042433 0.056390 -0.010597 -0.038523 -0.038494 0.073750 0.081652 -0.073138 0.005238 0.067900 9.666925 6.765181 2.575095 2.147786 11.647477 -2.465140 10.588117 0.018355 132 C 4.001467 4.475625 6.128286 0.152376 25.871054 0.31496276E+03 0.69223485E+04 7.969069 6.137843 0.094255 2.062897 0.998306 25.926603 75.244119 0.621310 0.448542 -1.030903 -0.008370 0.007610 -0.044472 0.045888 0.013241 -0.000016 -0.021416 0.023011 -0.037187 -0.032097 0.005613 0.026484 9.070111 6.678563 -3.721398 0.611496 9.654023 -0.962514 10.877748 0.005538 133 C 3.506690 9.891113 6.474998 0.143210 27.303921 0.31439583E+03 0.69030275E+04 8.245396 6.089318 0.196486 2.090193 0.998886 26.061037 75.462748 0.630742 0.442274 -1.035099 0.010333 -0.009146 0.052898 0.054669 -0.022446 -0.000352 -0.002099 -0.014275 -0.010669 -0.021902 -0.003506 0.025408 9.867540 6.373157 2.868558 0.940867 13.538849 -3.902855 9.690615 0.012910 134 C 16.260176 6.939834 6.447853 0.165820 25.872861 0.29755618E+03 0.64650441E+04 7.951642 5.900873 0.170671 2.086959 0.998620 25.922385 75.468045 0.642405 0.438829 -1.033747 -0.004911 -0.045551 0.037962 0.059499 0.001573 0.000012 0.052221 -0.036575 -0.021765 -0.046917 -0.014653 0.061571 9.330732 13.672703 -1.011231 2.838371 5.181090 -2.133518 9.138404 0.013629 135 C 3.510150 5.272975 4.244444 0.136073 25.745165 0.30165006E+03 0.65591125E+04 7.770035 5.825091 0.342232 2.127449 0.999885 26.184518 75.607341 0.667776 0.421826 -1.046765 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7.969087 6.137856 0.094247 2.062894 0.998306 25.926650 75.244345 0.621308 0.448543 -1.030903 -0.008371 0.007610 0.044472 0.045888 0.013241 0.000017 0.021416 0.023011 -0.037185 -0.032098 0.005614 0.026483 9.070133 6.678574 -3.721405 -0.611498 9.654048 0.962515 10.877777 0.005537 139 C 3.506690 0.871313 5.863502 0.143210 27.303960 0.31439629E+03 0.69030415E+04 8.245409 6.089325 0.196481 2.090191 0.998886 26.061066 75.462904 0.630741 0.442275 -1.035098 0.010333 -0.009146 -0.052899 0.054669 -0.022446 0.000351 0.002099 -0.014276 -0.010670 -0.021902 -0.003506 0.025408 9.867558 6.373164 2.868558 -0.940870 13.538874 3.902868 9.690635 0.012909 140 C 16.260176 15.959634 5.890647 0.165818 25.873113 0.29755985E+03 0.64651452E+04 7.951709 5.900924 0.170646 2.086948 0.998620 25.922523 75.468629 0.642400 0.438831 -1.033746 -0.004909 -0.045553 -0.037961 0.059500 0.001573 -0.000014 -0.052220 -0.036577 -0.021757 -0.046914 -0.014656 0.061570 9.330814 13.672855 -1.011234 -2.838395 5.181127 2.133525 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17.435019 -9.923879 23.560149 -0.014080 303 O 12.464924 11.818283 13.581974 -0.817275 46.365848 0.95693266E+03 0.26607131E+05 10.425391 9.775202 -0.067946 1.954523 0.998261 33.519953 95.181743 0.588285 0.374456 -1.125516 -0.031674 -0.143170 0.030536 0.149777 -0.019571 0.104270 0.063621 0.092633 -0.354851 -0.181964 0.035230 0.146734 11.085803 7.337221 0.291367 -1.256909 10.612556 -2.262353 15.307633 -0.018698 304 O 14.725156 13.244674 13.049198 -1.025488 63.978177 0.15248078E+04 0.47816940E+05 12.936212 12.236989 -0.461347 1.759992 0.999147 40.455703 123.537490 0.530364 0.368269 -1.125885 0.008444 -0.147776 0.007677 0.148216 -0.135113 -0.076160 -0.041150 -0.226130 0.027641 -0.214220 0.042467 0.171753 14.031844 11.142606 0.383226 -0.673297 10.412927 -0.929045 20.539998 -0.035098 305 O 12.461810 17.116694 13.593819 -0.779547 44.891379 0.92629425E+03 0.25585697E+05 10.294904 9.705017 -0.125374 1.951244 0.997043 32.939798 93.693242 0.581544 0.381307 -1.118713 -0.022714 0.155709 0.041484 0.162733 0.018761 0.108821 -0.069442 0.102154 -0.348859 -0.186599 0.032862 0.153737 10.840113 7.614936 -0.574287 -2.064468 11.198032 1.569561 13.707371 -0.021497 306 O 11.439732 14.459461 16.099275 -0.882610 55.644648 0.12767319E+04 0.38352979E+05 11.873009 11.320589 -0.463199 1.795212 0.997807 37.291370 111.967371 0.541673 0.376417 -1.118166 -0.057577 -0.005439 0.075448 0.095064 -0.005931 0.026599 0.010137 0.427684 0.229491 -0.252510 0.070203 0.182307 12.509319 9.965756 -1.269475 -2.016323 11.466335 0.479477 16.095866 -0.111692 307 O 14.733460 15.713033 13.048211 -0.990689 61.462664 0.14555308E+04 0.45185220E+05 12.691544 12.046164 -0.431578 1.783323 0.998650 39.548677 120.753678 0.527744 0.373859 -1.119958 0.027639 0.172042 0.004676 0.174311 0.139359 -0.080565 0.044851 -0.226748 -0.013342 -0.217237 0.035148 0.182089 13.569185 11.255023 0.163189 -1.542870 10.808939 -0.547460 18.643593 -0.028629 308 O 15.704676 15.802148 10.525234 -0.857941 56.470384 0.12849749E+04 0.38729189E+05 12.134860 11.492381 -0.502378 1.788088 0.996979 37.257721 112.682650 0.527237 0.385440 -1.109658 0.082738 0.089265 0.008925 0.122039 0.038411 -0.066488 0.202368 -0.056777 -0.082999 -0.225262 0.011778 0.213484 12.655713 13.607644 2.583144 -0.712542 10.626114 -2.477477 13.733380 -0.110205 309 O 12.478591 14.472630 13.582961 -1.110986 38.148154 0.79230759E+03 0.21599957E+05 10.836183 10.212565 -0.328387 1.768352 0.999654 42.987749 132.225584 0.455135 0.493636 -1.021906 -0.001430 -0.004363 0.033904 0.034213 -0.005288 0.015914 -0.006160 0.056906 0.041510 -0.036338 0.001376 0.034962 12.175621 10.238107 -0.400450 -0.116906 10.391554 -0.321118 15.897203 0.032453 310 O 15.699832 13.118217 10.532144 -0.868513 55.198722 0.12791541E+04 0.38550210E+05 11.938002 11.466257 -0.443430 1.802374 0.997876 37.516616 113.847745 0.527291 0.385436 -1.108504 0.088482 -0.089453 -0.012251 0.126416 -0.057685 -0.128742 -0.187000 -0.041933 -0.123021 -0.262989 0.062943 0.200047 12.167192 13.212108 -1.217736 0.388257 10.079402 2.380591 13.210066 -0.120079 311 O 13.663980 15.827223 15.547991 -0.887314 60.518760 0.13627500E+04 0.41630124E+05 12.654921 11.763348 -0.528914 1.772363 0.997070 37.896707 114.928155 0.526548 0.380782 -1.114401 0.027218 0.085368 0.029383 0.094296 0.131596 0.006811 -0.077854 -0.183497 0.324876 -0.220180 0.044678 0.175502 13.654710 11.507661 -0.239050 0.590249 13.085835 4.659617 16.370634 -0.090967 312 O 13.677474 13.108295 15.511962 -0.940980 77.928860 0.14231815E+04 0.43892374E+05 14.709782 11.676272 -0.603352 1.738715 0.998574 38.633324 117.214541 0.552838 0.359236 -1.132243 0.004532 -0.032543 0.005516 0.033317 -0.155493 0.016791 0.056543 -0.156933 0.264968 -0.224588 0.069456 0.155131 18.597456 14.797254 -4.677752 6.094834 17.434992 -9.923865 23.560122 -0.014081 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 63.999851 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= 472995 The rms potential error without charges in kcal/mol is= 9.93192 The rms potential error with partial charges in kcal/mol is= 4.12868 The RRMSE value at monopole order= 0.41570 The rms potential error with partial charges and cloud penetration in kcal/mol is= 4.10120 The RRMSE value at monopole order with cloud penetration is= 0.41293 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 2.27924 The RRMSE value at dipole order= 0.22949 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 2.25308 The RRMSE value at dipole order with cloud penetration= 0.22685 ****************************************************** 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.