324 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 20.306600 0.000000 0.000000 }, { -6.768793 19.145272 0.000000 }, { -6.768793 -9.572480 16.580382 }] Zn -6.768793 7.960282 6.457727 0.513244 Zn -3.776396 5.844381 10.122655 0.513235 Zn 10.545410 3.728411 6.457727 0.513234 Zn -6.768793 1.612510 10.122655 0.513190 Zn 0.000086 11.185112 6.457727 0.513234 Zn 9.761276 -3.728290 6.457727 0.513189 Zn 3.776531 -5.844190 10.122655 0.513244 Zn 6.768928 -1.612320 10.122655 0.513234 Zn 6.768928 9.572670 3.664928 0.513235 Zn 9.761276 7.456701 0.000000 0.513190 Zn 3.776531 11.688571 0.000000 0.513244 Zn 0.000086 0.000122 12.915454 0.513235 H -6.384298 9.824480 8.885427 0.087717 H -7.590496 11.676795 9.925017 0.113580 H -2.147007 6.828234 7.694955 0.087696 H 0.001422 6.308430 6.655365 0.113563 H 11.520652 0.902753 5.695361 0.087733 H 11.898337 -0.363726 3.641052 0.113565 H 10.548680 1.590117 10.885021 0.087712 H 9.228765 1.524085 12.939330 0.113566 H 0.384543 12.355435 3.629446 0.087733 H -0.821683 12.329569 1.505499 0.113565 H 4.621877 12.822610 6.819511 0.087712 H 6.770319 12.182210 7.789463 0.113566 H 4.751811 -5.091563 12.950936 0.087717 H 5.129524 -6.237388 15.074883 0.113581 H 3.779797 -0.940898 9.760871 0.087696 H 2.459868 0.871193 8.790919 0.113563 H 7.153391 6.538149 4.065510 0.087700 H 5.947179 4.711700 5.149867 0.113563 H 11.390697 9.067220 2.065916 0.087714 H 13.539141 10.227424 2.135553 0.113581 H -2.017009 4.189122 14.514466 0.087715 H -1.639298 6.601426 14.444829 0.113566 H -2.989051 -0.648907 12.514872 0.087729 H -4.308994 -2.394966 11.430515 0.113565 H -4.621683 12.317183 7.694955 0.087717 H -6.770127 12.836967 6.655365 0.113580 H -0.384377 9.320959 8.885427 0.087696 H 0.821835 7.468664 9.925017 0.113563 H 9.758065 -1.589912 10.885021 0.087733 H 11.078008 -1.523842 12.939330 0.113565 H 8.786023 -0.902646 5.695361 0.087712 H 8.408312 0.363794 3.641052 0.113566 H -4.751638 5.091807 12.950936 0.087733 H -5.129323 6.237671 15.074883 0.113565 H -3.779666 0.941082 9.760871 0.087712 H -2.459751 -0.871027 8.790919 0.113566 H 13.153312 6.789905 3.629446 0.087717 H 14.359510 6.815731 1.505499 0.113581 H 8.916021 6.322790 6.819511 0.087696 H 6.767592 6.963209 7.789463 0.113563 H 2.989217 0.649142 12.514872 0.087700 H 4.309146 2.395181 11.430515 0.113563 H 2.017203 -4.188849 14.514466 0.087714 H 1.639490 -6.601154 14.444829 0.113581 H 2.147137 10.078091 2.065916 0.087715 H -0.001305 8.917888 2.135553 0.113566 H 6.384471 12.607200 4.065510 0.087729 H 7.590697 14.433669 5.149867 0.113565 H 13.153312 -0.251688 7.694955 0.087714 H 14.359510 -2.104003 6.655365 0.113581 H 8.916021 2.744558 8.885427 0.087700 H 6.767592 3.264362 9.925017 0.113563 H -4.751638 8.670039 10.885021 0.087729 H -5.129323 9.936518 12.939330 0.113565 H -3.779666 7.982675 5.695361 0.087715 H -2.459751 8.048707 3.641052 0.113566 H 6.384471 -2.782643 12.950936 0.087729 H 7.590697 -2.756777 15.074883 0.113565 H 2.147137 -3.249818 9.760871 0.087715 H -0.001305 -2.609418 8.790919 0.113566 H 2.017203 14.664355 3.629446 0.087714 H 1.639490 15.810180 1.505499 0.113580 H 2.989217 10.513690 6.819511 0.087700 H 4.309146 8.701599 7.789463 0.113563 H -0.384377 3.034643 12.514872 0.087696 H 0.821835 4.861092 11.430515 0.113563 H -4.621683 0.505572 14.514466 0.087717 H -6.770127 -0.654632 14.444829 0.113580 H 8.786023 5.383670 2.065916 0.087712 H 8.408312 2.971366 2.135553 0.113566 H 9.758065 10.221699 4.065510 0.087733 H 11.078008 11.967758 5.149867 0.113565 H 11.390697 -2.744391 8.885427 0.087714 H 13.539141 -3.264175 9.925017 0.113581 H 7.153391 0.251833 7.694955 0.087700 H 5.947179 2.104128 6.655365 0.113563 H -2.989051 11.162704 5.695361 0.087729 H -4.308994 11.096634 3.641052 0.113565 H -2.017009 10.475438 10.885021 0.087715 H -1.639298 9.208998 12.939330 0.113566 H 11.520652 4.480985 3.629446 0.087729 H 11.898337 3.335121 1.505499 0.113565 H 10.548680 8.631710 6.819511 0.087715 H 9.228765 10.443819 7.789463 0.113566 H -6.384298 2.782887 12.950936 0.087714 H -7.590496 2.757061 15.074883 0.113581 H -2.147007 3.250002 9.760871 0.087700 H 0.001422 2.609583 8.790919 0.113563 H 3.779797 8.923650 4.065510 0.087696 H 2.459868 7.177611 5.149867 0.113563 H 4.751811 13.761641 2.065916 0.087717 H 5.129524 16.173946 2.135553 0.113581 H 4.621877 -0.505299 14.514466 0.087712 H 6.770319 0.654904 14.444829 0.113566 H 0.384543 -3.034408 12.514872 0.087733 H -0.821683 -4.860877 11.430515 0.113565 C -7.421290 9.983383 8.626773 0.092490 C -8.091399 11.031592 9.218692 -0.155667 C -1.651528 5.903519 7.953609 0.092477 C -0.439906 5.621121 7.361690 -0.155624 C 11.580214 1.434983 4.756912 0.092408 C 11.792746 0.710324 3.604575 -0.155623 C 11.030631 1.823698 11.823470 0.092458 C 10.276587 1.782547 12.975807 -0.155617 C -0.652448 12.051983 3.621155 0.092408 C -1.322574 12.040484 2.417420 -0.155623 C 5.117365 13.508974 7.491017 0.092458 C 6.328994 13.137561 8.031537 -0.155616 C 4.811373 -6.170399 12.959227 0.092490 C 5.023921 -6.806011 14.162962 -0.155667 C 4.261738 -0.244974 9.089365 0.092477 C 3.507687 0.773549 8.548845 -0.155624 C 6.116403 6.682698 4.332454 0.092479 C 5.446285 5.645987 4.944270 -0.155625 C 11.886173 9.305570 1.135756 0.092490 C 13.097803 9.959382 1.187155 -0.155666 C -1.957435 4.735728 15.444626 0.092458 C -1.744888 6.095999 15.393227 -0.155617 C -2.507113 -1.578412 12.247928 0.092406 C -3.261172 -2.555784 11.636112 -0.155622 C -5.117159 13.241902 7.953609 0.092490 C -6.328789 13.524289 7.361690 -0.155667 C 0.652611 9.162051 8.626773 0.092477 C 1.322729 8.113853 9.218692 -0.155624 C 9.276127 -1.823476 11.823470 0.092408 C 10.030186 -1.782303 12.975807 -0.155623 C 8.726449 -1.434893 4.756912 0.092458 C 8.513902 -0.710256 3.604575 -0.155617 C -4.811200 6.170643 12.959227 0.092408 C -5.023732 6.806277 14.162962 -0.155623 C -4.261617 0.245145 9.089365 0.092458 C -3.507573 -0.773389 8.548845 -0.155616 C 14.190304 7.093357 3.621155 0.092490 C 14.860413 7.104833 2.417420 -0.155667 C 8.420542 5.636439 7.491017 0.092477 C 7.208920 6.007862 8.031537 -0.155624 C 2.507276 1.578643 12.247928 0.092480 C 3.261327 2.556003 11.636112 -0.155625 C 1.957641 -4.735438 15.444626 0.092490 C 1.745093 -6.095710 15.393227 -0.155666 C 1.651649 9.839723 1.135756 0.092458 C 0.440020 9.185913 1.187155 -0.155617 C 7.421462 12.462656 4.332454 0.092405 C 8.091588 13.499378 4.944270 -0.155622 C 14.190304 -0.410591 7.953609 0.092490 C 14.860413 -1.458800 7.361690 -0.155666 C 8.420542 3.669273 8.626773 0.092480 C 7.208920 3.951671 9.218692 -0.155625 C -4.811200 8.137809 11.823470 0.092406 C -5.023732 8.862468 12.975807 -0.155622 C -4.261617 7.749094 4.756912 0.092458 C -3.507573 7.790245 3.604575 -0.155617 C 7.421462 -2.479191 12.959227 0.092406 C 8.091588 -2.467692 14.162962 -0.155622 C 1.651649 -3.936182 9.089365 0.092458 C 0.440020 -3.564769 8.548845 -0.155617 C 1.957641 15.743191 3.621155 0.092490 C 1.745093 16.378803 2.417420 -0.155666 C 2.507276 9.817766 7.491017 0.092480 C 3.261327 8.799243 8.031537 -0.155625 C 0.652611 2.890094 12.247928 0.092477 C 1.322729 3.926805 11.636112 -0.155624 C -5.117159 0.267222 15.444626 0.092490 C -6.328789 -0.386590 15.393227 -0.155667 C 8.726449 4.837064 1.135756 0.092458 C 8.513902 3.476793 1.187155 -0.155616 C 9.276127 11.151204 4.332454 0.092408 C 10.030186 12.128576 4.944270 -0.155623 C 11.886173 -3.669110 8.626773 0.092490 C 13.097803 -3.951497 9.218692 -0.155666 C 6.116403 0.410741 7.953609 0.092480 C 5.446285 1.458939 7.361690 -0.155625 C -2.507113 11.396268 4.756912 0.092406 C -3.261172 11.355095 3.604575 -0.155622 C -1.957435 11.007685 11.823470 0.092458 C -1.744888 10.283048 12.975807 -0.155617 C 11.580214 3.402149 3.621155 0.092406 C 11.792746 2.766515 2.417420 -0.155622 C 11.030631 9.327647 7.491017 0.092458 C 10.276587 10.346181 8.031537 -0.155617 C -7.421290 2.479435 12.959227 0.092490 C -8.091399 2.467959 14.162962 -0.155666 C -1.651528 3.936353 9.089365 0.092480 C -0.439906 3.564930 8.548845 -0.155625 C 4.261738 7.994149 4.332454 0.092477 C 3.507687 7.016789 4.944270 -0.155624 C 4.811373 14.308230 1.135756 0.092490 C 5.023921 15.668502 1.187155 -0.155667 C 5.117365 -0.266931 15.444626 0.092458 C 6.328994 0.386879 15.393227 -0.155616 C -0.652448 -2.889864 12.247928 0.092408 C -1.322574 -3.926586 11.636112 -0.155623 C -9.418099 11.240273 8.890401 0.046292 C -10.134237 12.435900 9.369574 0.382329 C 0.199073 4.439861 7.689981 0.046295 C 1.565026 4.163207 7.210808 0.382410 C 11.868552 1.386140 2.400839 0.046316 C 11.934876 0.649993 1.125808 0.382390 C -9.418099 2.079310 14.179543 0.046292 C -10.134237 1.896485 15.454574 0.382329 C -2.649274 11.651835 2.400839 0.046316 C -3.365429 11.468986 1.125808 0.382390 C 13.736778 -5.132764 8.890401 0.046292 C 15.102737 -5.409408 9.369574 0.382329 C 5.099727 -8.186385 14.179543 0.046292 C 5.166068 -8.922509 15.454574 0.382329 C 4.119590 1.667626 7.689981 0.046295 C 3.403445 2.863243 7.210808 0.382410 C 4.119590 5.825956 5.289142 0.046295 C 3.403445 4.813179 6.085000 0.382410 C 13.736778 10.265695 0.000000 0.046292 C 15.102737 10.818993 0.000000 0.382329 C 5.099727 16.373037 0.000000 0.046292 C 5.166068 17.845308 0.000000 0.382329 C -2.649274 -3.746623 11.291240 0.046316 C -3.365429 -4.759416 10.495382 0.382390 C -0.198971 -4.439716 7.689981 0.046292 C -1.564930 -4.163072 7.210808 0.382329 C 2.649424 7.905166 8.890401 0.046295 C 3.365569 6.709549 9.369574 0.382410 C 9.418288 -2.079043 14.179543 0.046316 C 10.134443 -1.896194 15.454574 0.382390 C 8.438080 -1.386095 2.400839 0.046292 C 8.371739 -0.649971 1.125808 0.382329 C -5.099538 8.186652 14.179543 0.046316 C -5.165862 8.922799 15.454574 0.382390 C -4.119487 -1.667481 7.689981 0.046292 C -3.403349 -2.863108 7.210808 0.382329 C -4.119487 7.493482 2.400839 0.046292 C -3.403349 7.676307 1.125808 0.382329 C 6.569941 5.132931 8.890401 0.046295 C 5.203988 5.409585 9.369574 0.382410 C 2.649424 3.746836 11.291240 0.046295 C 3.365569 4.759613 10.495382 0.382410 C 8.438080 2.772235 0.000000 0.046292 C 8.371739 1.299964 0.000000 0.382329 C -0.198971 8.879577 0.000000 0.046292 C -1.564930 8.326279 0.000000 0.382329 C 9.418288 13.319415 5.289142 0.046316 C 10.134443 14.332208 6.085000 0.382390 C -5.394706 7.438970 7.880656 -0.402423 C -4.725938 6.966089 8.699726 -0.402185 C 11.494952 2.606703 7.880656 -0.402427 C 12.163720 2.133822 8.699726 -0.402177 C 1.374170 12.678057 6.197747 -0.402427 C 2.042938 13.623834 6.197747 -0.402177 C 4.726076 -4.051042 10.382635 -0.402423 C 5.394844 -3.105265 10.382635 -0.402185 C 8.142996 8.601037 2.501980 -0.402427 C 8.811753 8.128141 1.682909 -0.402177 C -2.042739 1.444651 14.897473 -0.402422 C -1.373982 0.971755 14.078402 -0.402185 C -2.042739 12.179347 8.699726 -0.402422 C -1.373982 11.706451 7.880656 -0.402185 C 8.142996 -2.133659 8.699726 -0.402427 C 8.811753 -2.606555 7.880656 -0.402177 C -4.725938 4.051237 10.382635 -0.402427 C -5.394706 3.105461 10.382635 -0.402177 C 12.163720 6.467331 6.197747 -0.402422 C 11.494952 5.521555 6.197747 -0.402185 C 1.374170 -0.971490 14.078402 -0.402427 C 2.042938 -1.444371 14.897473 -0.402177 C 4.726076 11.017163 1.682909 -0.402423 C 5.394844 10.544282 2.501980 -0.402185 N -7.988529 9.163957 7.754645 -0.148670 N -2.235001 5.095597 8.825737 -0.148655 N 11.443488 2.752178 4.766860 -0.148630 N -7.988529 2.133852 11.813522 -0.148669 N -1.219673 11.706421 4.766860 -0.148630 N 11.302688 -4.477049 7.754645 -0.148669 N 4.674632 -6.820392 11.813522 -0.148670 N 5.549174 -0.408669 8.825737 -0.148655 N 5.549174 7.847685 4.058878 -0.148655 N 11.302688 8.954244 0.000000 -0.148669 N 4.674632 13.641006 0.000000 -0.148670 N -1.219673 -1.724871 12.521504 -0.148630 N 2.235119 -5.095431 8.825737 -0.148670 N 1.219840 9.981461 7.754645 -0.148655 N 7.988687 -2.133629 11.813522 -0.148630 N 8.863175 -2.752088 4.766860 -0.148669 N -4.674474 6.820614 11.813522 -0.148630 N -5.549057 0.408835 8.825737 -0.148669 N -5.549057 7.438940 4.766860 -0.148670 N 9.004015 4.477195 7.754645 -0.148655 N 1.219840 1.725107 12.521504 -0.148655 N 8.863175 5.504266 0.000000 -0.148669 N 2.235119 10.191028 0.000000 -0.148670 N 7.988687 11.297663 4.058878 -0.148630 N 8.920121 12.614904 8.960038 -0.410534 N 2.151208 3.042255 7.620344 -0.410575 N 11.933517 1.357400 0.000000 -0.410514 N -2.698025 11.703505 0.000000 -0.410514 N -4.617671 11.024816 1.175549 -0.410514 N -4.617671 -4.494257 10.135588 -0.410514 N -1.604085 8.894081 15.404833 -0.410534 N 4.070854 3.720944 6.444794 -0.410575 N 2.151208 5.078344 6.444794 -0.410575 N 8.920121 1.452314 15.404833 -0.410534 N 11.933517 -0.678689 1.175549 -0.410514 N -2.698025 -5.851657 10.135588 -0.410514 N -2.151107 -3.042112 7.620344 -0.410534 N 4.617806 6.530537 8.960038 -0.410575 N 16.235832 7.441767 0.000000 -0.410514 N 1.604290 17.787872 0.000000 -0.410514 N 1.604290 -8.893791 15.404833 -0.410514 N 16.235832 -3.720823 6.444794 -0.410514 N -2.151107 8.120478 1.175549 -0.410534 N 4.617806 4.494448 10.135588 -0.410575 N 2.698160 5.851848 10.135588 -0.410575 N 8.373099 0.678711 1.175549 -0.410534 N -8.919915 -1.452024 15.404833 -0.410514 N -8.919915 14.067049 6.444794 -0.410514 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zn -6.768793 7.960282 6.457727 0.513244 136.868328 0.24918990E+04 0.85274949E+05 21.112125 16.023261 0.655370 1.979581 0.996983 55.497125 157.664318 0.463247 0.386369 -1.152628 0.000000 0.070544 -0.040729 0.081457 -0.029874 -0.051742 -0.195420 -0.381124 -0.070170 -0.220981 -0.094104 0.315084 26.970113 28.839129 -2.499207 -4.328713 22.866299 5.489512 29.204909 0.009125 2 Zn -3.776396 5.844381 10.122655 0.513235 136.889871 0.24923822E+04 0.85296411E+05 21.115200 16.025580 0.655675 1.979665 0.996985 55.498681 157.678099 0.463176 0.386406 -1.152590 0.066495 0.023525 0.040772 0.081470 0.096531 0.167199 0.114332 0.334043 -0.070002 -0.221364 -0.094010 0.315374 26.974021 25.104712 -3.821428 -6.619079 26.608683 2.251871 29.208667 0.009125 3 Zn 10.545410 3.728411 6.457727 0.513234 136.889877 0.24923831E+04 0.85296451E+05 21.115201 16.025584 0.655675 1.979665 0.996985 55.498686 157.678122 0.463176 0.386406 -1.152590 -0.066495 -0.023547 -0.040759 0.081470 0.096535 0.167197 0.114334 0.334040 -0.070011 -0.221364 -0.094010 0.315374 26.974014 25.104712 -3.821634 -6.618954 26.608530 2.251778 29.208800 0.009125 4 Zn -6.768793 1.612510 10.122655 0.513190 136.878461 0.24921400E+04 0.85285311E+05 21.113206 16.024106 0.655323 1.979550 0.996984 55.499136 157.672334 0.463231 0.386373 -1.152625 0.000000 -0.070565 0.040741 0.081482 -0.029878 -0.051749 -0.195436 -0.381157 -0.070173 -0.221002 -0.094108 0.315110 26.971534 28.840535 -2.499514 -4.329253 22.867516 5.489871 29.206549 0.009125 5 Zn 0.000086 11.185112 6.457727 0.513234 136.889847 0.24923816E+04 0.85296386E+05 21.115198 16.025579 0.655675 1.979665 0.996985 55.498679 157.678094 0.463176 0.386406 -1.152590 -0.000015 -0.070534 -0.040772 0.081470 -0.029899 0.052061 0.195748 -0.381159 -0.070002 -0.221364 -0.094010 0.315374 26.974015 28.843478 -2.499579 4.329409 22.869916 -5.489913 29.208652 0.009125 6 Zn 9.761276 -3.728290 6.457727 0.513189 136.878430 0.24921398E+04 0.85285304E+05 21.113204 16.024105 0.655323 1.979550 0.996984 55.499134 157.672324 0.463231 0.386373 -1.152625 0.066529 0.023521 -0.040741 0.081482 0.096546 -0.167009 -0.113934 0.334015 -0.070173 -0.221002 -0.094108 0.315110 26.971528 25.102200 -3.821197 6.618970 26.605860 -2.251724 29.206524 0.009125 7 Zn 3.776531 -5.844190 10.122655 0.513244 136.868281 0.24918983E+04 0.85274916E+05 21.112120 16.023258 0.655370 1.979580 0.996983 55.497120 157.664293 0.463247 0.386369 -1.152628 -0.066510 -0.023514 0.040729 0.081457 0.096540 -0.166997 -0.113922 0.333985 -0.070170 -0.220981 -0.094104 0.315084 26.970106 25.100765 -3.820897 6.618454 26.604668 -2.251340 29.204886 0.009125 8 Zn 6.768928 -1.612320 10.122655 0.513234 136.889835 0.24923813E+04 0.85296375E+05 21.115196 16.025577 0.655675 1.979665 0.996985 55.498679 157.678093 0.463176 0.386406 -1.152590 0.000036 0.070541 0.040759 0.081470 -0.029895 0.052064 0.195746 -0.381162 -0.070011 -0.221364 -0.094010 0.315374 26.974012 28.843472 -2.499792 4.329299 22.869765 -5.489832 29.208798 0.009125 9 Zn 6.768928 9.572670 3.664928 0.513235 136.889862 0.24923819E+04 0.85296402E+05 21.115198 16.025579 0.655675 1.979665 0.996985 55.498686 157.678117 0.463176 0.386406 -1.152590 0.000036 0.000029 0.081470 0.081470 0.060036 0.000142 0.000196 -0.042451 0.946121 -0.221364 -0.094010 0.315374 26.974016 28.843471 4.999175 -0.000301 32.378383 -0.000160 19.700194 0.009125 10 Zn 9.761276 7.456701 0.000000 0.513190 136.878458 0.24921397E+04 0.85285302E+05 21.113205 16.024104 0.655324 1.979550 0.996984 55.499139 157.672335 0.463231 0.386373 -1.152625 0.066529 -0.047043 0.000000 0.081481 -0.192907 0.000109 0.000154 0.136404 -0.663005 -0.221002 -0.094108 0.315110 26.971535 25.102212 7.642805 0.000149 30.506405 0.000211 25.305986 0.009124 11 Zn 3.776531 11.688571 0.000000 0.513244 136.868319 0.24918991E+04 0.85274950E+05 21.112124 16.023260 0.655370 1.979580 0.996983 55.497129 157.664327 0.463247 0.386369 -1.152628 -0.066509 0.047029 0.000000 0.081457 -0.192893 0.000109 0.000154 0.136395 -0.662940 -0.220980 -0.094104 0.315084 26.970109 25.100771 7.642205 0.000155 30.504543 0.000216 25.305012 0.009124 12 Zn 0.000086 0.000122 12.915454 0.513235 136.889871 0.24923826E+04 0.85296429E+05 21.115199 16.025582 0.655675 1.979665 0.996985 55.498689 157.678130 0.463176 0.386406 -1.152590 -0.000015 -0.000043 -0.081470 0.081470 0.060036 0.000137 0.000199 -0.042451 0.946121 -0.221364 -0.094010 0.315374 26.974014 28.843475 4.999168 -0.000063 32.378370 -0.000333 19.700196 0.009124 13 H -6.384298 9.824480 8.885427 0.087717 1.866080 0.14755932E+02 0.16827361E+03 2.448299 2.192242 -1.550494 2.097481 0.993826 4.487415 13.397089 0.439760 1.221354 -0.719582 0.051050 -0.010026 0.021615 0.056337 0.004925 0.015742 0.009626 0.012165 -0.010108 -0.017003 -0.005406 0.022409 2.646635 3.654187 -0.576021 0.499370 2.222095 -0.084972 2.063622 -0.000095 14 H -7.590496 11.676795 9.925017 0.113580 1.768916 0.14765045E+02 0.16652429E+03 2.272382 2.133640 -1.472362 2.138247 0.996767 4.105421 11.750303 0.469704 1.156215 -0.737742 0.025822 0.023631 0.032513 0.047773 0.008294 0.019156 0.009676 0.020884 0.002557 -0.016890 -0.012170 0.029060 2.335635 2.187951 0.207721 0.416746 2.480092 0.555332 2.338862 -0.000004 15 H -2.147007 6.828234 7.694955 0.087696 1.866370 0.14758717E+02 0.16831620E+03 2.448731 2.192583 -1.550421 2.097479 0.993827 4.487893 13.399696 0.439677 1.221504 -0.719547 -0.026470 0.044791 -0.021611 0.056338 0.000008 -0.003805 -0.018025 -0.015654 -0.010097 -0.016969 -0.005413 0.022383 2.647138 2.743808 -0.898345 0.246645 3.133651 -0.442620 2.063956 -0.000095 16 H 0.001422 6.308430 6.655365 0.113563 1.769459 0.14770502E+02 0.16660129E+03 2.272908 2.134092 -1.472327 2.138265 0.996766 4.105525 11.751162 0.469635 1.156278 -0.737732 0.013673 0.032229 -0.032517 0.047781 -0.000110 -0.002722 -0.021262 -0.026662 0.002563 -0.016861 -0.012174 0.029035 2.336195 2.317626 0.253466 -0.384818 2.351522 -0.578247 2.339436 -0.000004 17 H 11.520652 0.902753 5.695361 0.087733 1.866061 0.14755668E+02 0.16826847E+03 2.448202 2.192160 -1.550467 2.097501 0.993829 4.487267 13.396201 0.439790 1.221284 -0.719598 0.005348 -0.029861 0.047460 0.056327 -0.002015 0.001715 -0.010217 -0.034491 -0.002719 -0.017006 -0.005372 0.022378 2.646517 1.888063 -0.029255 0.094063 2.331775 -0.658151 3.719713 -0.000095 18 H 11.898337 -0.363726 3.641052 0.113565 1.769332 0.14768960E+02 0.16657613E+03 2.272570 2.133793 -1.472421 2.138220 0.996766 4.105449 11.749883 0.469740 1.156075 -0.737779 0.006800 -0.046701 0.007441 0.047777 -0.004863 0.000939 -0.016088 -0.036755 -0.014244 -0.016880 -0.012159 0.029039 2.335835 1.764526 -0.118376 0.055589 3.153353 0.044560 2.089626 -0.000004 19 H 10.548680 1.590117 10.885021 0.087712 1.866332 0.14758100E+02 0.16830172E+03 2.448339 2.192261 -1.550412 2.097487 0.993828 4.487551 13.396902 0.439807 1.221196 -0.719617 -0.029934 -0.004906 -0.047472 0.056336 0.009266 0.010226 0.001821 0.029363 -0.002738 -0.016996 -0.005404 0.022400 2.646686 2.301001 0.116708 0.651948 1.919068 0.130730 3.719989 -0.000095 20 H 9.228765 1.524085 12.939330 0.113566 1.768865 0.14764541E+02 0.16651702E+03 2.272323 2.133590 -1.472427 2.138233 0.996764 4.105438 11.750261 0.469714 1.156201 -0.737745 -0.046301 -0.009159 -0.007448 0.047782 0.007771 0.015496 0.004501 0.034693 -0.014231 -0.016887 -0.012164 0.029051 2.335570 3.073002 0.344310 -0.023489 1.844264 -0.067253 2.089442 -0.000004 21 H 0.384543 12.355435 3.629446 0.087733 1.866058 0.14755640E+02 0.16826804E+03 2.448198 2.192157 -1.550467 2.097500 0.993829 4.487261 13.396171 0.439791 1.221283 -0.719598 0.051045 0.023720 -0.002131 0.056327 0.011174 -0.012116 -0.005225 0.019721 0.012599 -0.017006 -0.005372 0.022378 2.646512 3.654018 0.720441 0.249122 2.176743 0.111088 2.108776 -0.000095 22 H -0.821683 12.329569 1.505499 0.113565 1.769337 0.14769004E+02 0.16657677E+03 2.272574 2.133797 -1.472423 2.138218 0.996766 4.105456 11.749913 0.469739 1.156076 -0.737779 0.025824 0.016343 -0.036724 0.047777 0.012443 -0.016747 -0.009890 0.020470 0.001333 -0.016880 -0.012159 0.029039 2.335840 2.188124 0.257091 -0.388348 1.893369 -0.216555 2.926028 -0.000004 23 H 4.621877 12.822610 6.819511 0.087712 1.866341 0.14758185E+02 0.16830300E+03 2.448351 2.192271 -1.550411 2.097487 0.993828 4.487564 13.396970 0.439805 1.221200 -0.719616 -0.026471 -0.041109 -0.027984 0.056336 -0.003301 0.001914 0.014611 -0.021607 -0.027961 -0.016996 -0.005404 0.022400 2.646700 2.743318 0.662634 0.654505 2.714271 0.684348 2.482511 -0.000095 24 H 6.770319 12.182210 7.789463 0.113566 1.768864 0.14764531E+02 0.16651690E+03 2.272322 2.133590 -1.472425 2.138234 0.996764 4.105438 11.750262 0.469714 1.156202 -0.737745 0.013670 -0.044277 -0.011656 0.047782 -0.002301 0.001473 0.015876 -0.036032 -0.025558 -0.016887 -0.012164 0.029051 2.335569 2.317002 -0.459778 -0.027090 2.842392 0.294235 1.847314 -0.000004 25 H 4.751811 -5.091563 12.950936 0.087717 1.866071 0.14755844E+02 0.16827244E+03 2.448297 2.192240 -1.550497 2.097480 0.993826 4.487403 13.397066 0.439758 1.221359 -0.719581 0.005358 0.056041 0.002125 0.056337 0.002488 0.000912 0.013195 -0.029388 0.012587 -0.017003 -0.005405 0.022409 2.646632 1.888130 0.096088 -0.021698 3.942879 -0.271957 2.108889 -0.000095 26 H 5.129524 -6.237388 15.074883 0.113581 1.768908 0.14764958E+02 0.16652306E+03 2.272375 2.133633 -1.472357 2.138249 0.996767 4.105412 11.750270 0.469705 1.156215 -0.737742 0.006800 0.029793 0.036721 0.047774 0.003243 0.003759 0.019107 -0.031565 0.001325 -0.016890 -0.012170 0.029060 2.335628 1.764414 0.107316 0.074719 2.316768 0.438230 2.925701 -0.000004 27 H 3.779797 -0.940898 9.760871 0.087696 1.866361 0.14758632E+02 0.16831493E+03 2.448719 2.192574 -1.550422 2.097479 0.993827 4.487881 13.399632 0.439679 1.221501 -0.719548 -0.029936 -0.038660 0.027986 0.056338 0.004224 -0.013122 -0.006650 0.020953 -0.027956 -0.016970 -0.005413 0.022383 2.647124 2.301338 0.506332 -0.427131 3.157126 -0.845392 2.482908 -0.000095 28 H 2.459868 0.871193 8.790919 0.113563 1.769459 0.14770504E+02 0.16660131E+03 2.272907 2.134092 -1.472328 2.138265 0.996766 4.105525 11.751161 0.469635 1.156278 -0.737732 -0.046301 -0.001867 0.011653 0.047781 0.009535 -0.014457 -0.006656 0.030924 -0.025565 -0.016861 -0.012174 0.029035 2.336195 3.073951 -0.192598 -0.286566 2.086904 -0.072568 1.847729 -0.000004 29 H 7.153391 6.538149 4.065510 0.087700 1.866290 0.14757966E+02 0.16830564E+03 2.448673 2.192538 -1.550375 2.097506 0.993827 4.487797 13.399365 0.439678 1.221515 -0.719545 0.051054 -0.013700 -0.019489 0.056338 -0.016079 -0.003597 -0.004351 0.003080 -0.037357 -0.016969 -0.005412 0.022381 2.647071 3.654873 -0.144496 -0.748735 2.029929 -0.026140 2.256411 -0.000095 30 H 5.947179 4.711700 5.149867 0.113563 1.769462 0.14770531E+02 0.16660169E+03 2.272909 2.134094 -1.472330 2.138264 0.996766 4.105530 11.751177 0.469635 1.156278 -0.737732 0.025828 -0.039978 0.004210 0.047781 -0.020722 -0.002387 0.000248 0.003726 -0.048886 -0.016861 -0.012174 0.029035 2.336196 2.188446 -0.464949 -0.028494 2.855875 -0.338958 1.964268 -0.000004 31 H 11.390697 9.067220 2.065916 0.087714 1.866122 0.14756312E+02 0.16827895E+03 2.448329 2.192265 -1.550525 2.097462 0.993826 4.487459 13.397237 0.439759 1.221348 -0.719583 -0.026468 -0.003674 0.049596 0.056337 0.003310 0.001921 0.003449 0.009639 0.065773 -0.017003 -0.005407 0.022410 2.646670 2.743298 0.235500 -0.901063 1.947782 -0.241811 3.248929 -0.000095 32 H 13.539141 10.227424 2.135553 0.113581 1.768910 0.14764978E+02 0.16652335E+03 2.272377 2.133636 -1.472357 2.138249 0.996767 4.105414 11.750281 0.469705 1.156216 -0.737742 0.013672 0.012046 0.044162 0.047773 0.002427 0.001272 0.005423 0.000806 0.084984 -0.016890 -0.012170 0.029060 2.335630 2.317068 0.206441 0.411753 1.841310 0.283776 2.848514 -0.000004 33 H -2.017009 4.189122 14.514466 0.087715 1.866275 0.14757574E+02 0.16829436E+03 2.448300 2.192231 -1.550380 2.097506 0.993828 4.487486 13.396688 0.439807 1.221206 -0.719615 0.005353 -0.026186 -0.049593 0.056336 -0.000454 -0.002595 -0.002934 -0.011654 0.065762 -0.016997 -0.005402 0.022399 2.646641 1.888124 -0.066829 -0.072363 2.802889 0.930152 3.248909 -0.000095 34 H -1.639298 6.601426 14.444829 0.113566 1.768867 0.14764563E+02 0.16651733E+03 2.272324 2.133591 -1.472429 2.138232 0.996764 4.105441 11.750269 0.469715 1.156200 -0.737745 0.006798 0.016903 -0.044173 0.047782 0.001631 -0.004669 -0.002983 -0.003682 0.084979 -0.016887 -0.012164 0.029051 2.335571 1.764378 0.011044 -0.130286 2.393889 -0.482763 2.848444 -0.000004 35 H -2.989051 -0.648907 12.514872 0.087729 1.866142 0.14756427E+02 0.16827914E+03 2.448260 2.192206 -1.550508 2.097476 0.993829 4.487363 13.396531 0.439789 1.221273 -0.719600 -0.029938 0.043556 0.019476 0.056326 -0.013475 0.002927 0.004873 0.017824 -0.037334 -0.017005 -0.005374 0.022380 2.646584 2.300917 -0.622902 -0.224879 3.382822 0.714412 2.256014 -0.000095 36 H -4.308994 -2.394966 11.430515 0.113565 1.769329 0.14768924E+02 0.16657562E+03 2.272567 2.133791 -1.472418 2.138221 0.996766 4.105445 11.749868 0.469740 1.156075 -0.737779 -0.046297 0.011022 -0.004208 0.047777 -0.017291 -0.001013 0.002190 0.023152 -0.048892 -0.016880 -0.012159 0.029039 2.335832 3.073442 -0.151855 0.309995 1.970076 0.139803 1.963979 -0.000004 37 H -4.621683 12.317183 7.694955 0.087717 1.866064 0.14755781E+02 0.16827151E+03 2.448289 2.192234 -1.550497 2.097480 0.993826 4.487395 13.397026 0.439759 1.221357 -0.719581 0.026469 -0.044789 -0.021615 0.056337 0.000008 0.003828 0.018051 -0.015653 -0.010109 -0.017003 -0.005405 0.022409 2.646624 2.743250 -0.898073 -0.246567 3.133006 0.442485 2.063614 -0.000095 38 H -6.770127 12.836967 6.655365 0.113580 1.768915 0.14765028E+02 0.16652405E+03 2.272380 2.133639 -1.472360 2.138248 0.996767 4.105419 11.750296 0.469705 1.156215 -0.737742 -0.013672 -0.032223 -0.032513 0.047773 -0.000112 0.002738 0.021285 -0.026670 0.002557 -0.016890 -0.012170 0.029060 2.335634 2.317071 0.253372 0.384658 2.350969 0.578021 2.338860 -0.000004 39 H -0.384377 9.320959 8.885427 0.087696 1.866367 0.14758690E+02 0.16831581E+03 2.448729 2.192581 -1.550415 2.097482 0.993827 4.487890 13.399685 0.439677 1.221504 -0.719547 -0.051053 0.010026 0.021611 0.056338 0.004925 -0.015726 -0.009596 0.012165 -0.010097 -0.016969 -0.005413 0.022383 2.647135 3.654971 -0.576202 -0.499520 2.222481 0.085001 2.063954 -0.000095 40 H 0.821835 7.468664 9.925017 0.113563 1.769459 0.14770500E+02 0.16660127E+03 2.272908 2.134092 -1.472327 2.138265 0.996766 4.105525 11.751163 0.469635 1.156279 -0.737732 -0.025828 -0.023634 0.032517 0.047781 0.008294 -0.019139 -0.009653 0.020876 0.002563 -0.016861 -0.012174 0.029035 2.336195 2.188444 0.207793 -0.416906 2.480704 -0.555557 2.339436 -0.000004 41 H 9.758065 -1.589912 10.885021 0.087733 1.866063 0.14755685E+02 0.16826872E+03 2.448204 2.192161 -1.550466 2.097501 0.993829 4.487267 13.396203 0.439790 1.221285 -0.719598 0.029936 0.004911 -0.047460 0.056327 0.009272 -0.010204 -0.001788 0.029360 -0.002719 -0.017006 -0.005372 0.022378 2.646519 2.300864 0.116690 -0.651867 1.918977 -0.130698 3.719716 -0.000095 42 H 11.078008 -1.523842 12.939330 0.113565 1.769330 0.14768940E+02 0.16657586E+03 2.272569 2.133793 -1.472420 2.138220 0.996766 4.105448 11.749882 0.469739 1.156076 -0.737779 0.046297 0.009156 -0.007441 0.047777 0.007768 -0.015481 -0.004478 0.034701 -0.014245 -0.016880 -0.012159 0.029039 2.335834 3.073444 0.344392 0.023482 1.844433 0.067263 2.089625 -0.000004 43 H 8.786023 -0.902646 5.695361 0.087712 1.866332 0.14758090E+02 0.16830158E+03 2.448338 2.192261 -1.550408 2.097489 0.993828 4.487550 13.396898 0.439807 1.221196 -0.719617 -0.005353 0.029857 0.047472 0.056336 -0.002021 -0.001692 0.010248 -0.034486 -0.002738 -0.016996 -0.005404 0.022400 2.646686 1.888149 -0.029255 -0.094060 2.331918 0.658239 3.719990 -0.000095 44 H 8.408312 0.363794 3.641052 0.113566 1.768865 0.14764536E+02 0.16651696E+03 2.272322 2.133590 -1.472427 2.138233 0.996764 4.105438 11.750260 0.469715 1.156201 -0.737745 -0.006798 0.046706 0.007448 0.047782 -0.004859 -0.000922 0.016110 -0.036752 -0.014231 -0.016887 -0.012164 0.029051 2.335569 1.764377 -0.118354 -0.055577 3.152888 -0.044564 2.089442 -0.000004 45 H -4.751638 5.091807 12.950936 0.087733 1.866056 0.14755622E+02 0.16826778E+03 2.448196 2.192155 -1.550466 2.097501 0.993829 4.487260 13.396165 0.439791 1.221283 -0.719598 -0.005348 -0.056032 0.002131 0.056327 0.002493 -0.000888 -0.013165 -0.029385 0.012599 -0.017006 -0.005372 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0.029060 2.335630 1.764415 0.011052 0.130298 2.393961 0.482796 2.848513 -0.000004 57 H 2.147137 10.078091 2.065916 0.087715 1.866277 0.14757593E+02 0.16829464E+03 2.448302 2.192233 -1.550386 2.097503 0.993828 4.487489 13.396700 0.439807 1.221206 -0.719615 0.026472 0.003682 0.049593 0.056336 0.003309 -0.001901 -0.003425 0.009635 0.065762 -0.016997 -0.005402 0.022399 2.646643 2.743257 0.235503 0.901078 1.947760 0.241824 3.248912 -0.000095 58 H -0.001305 8.917888 2.135553 0.113566 1.768867 0.14764559E+02 0.16651726E+03 2.272323 2.133591 -1.472429 2.138232 0.996764 4.105441 11.750268 0.469715 1.156200 -0.737745 -0.013670 -0.012044 0.044173 0.047782 0.002426 -0.001256 -0.005396 0.000813 0.084979 -0.016887 -0.012164 0.029051 2.335570 2.317002 0.206424 -0.411726 1.841264 -0.283755 2.848444 -0.000004 59 H 6.384471 12.607200 4.065510 0.087729 1.866141 0.14756416E+02 0.16827899E+03 2.448259 2.192205 -1.550507 2.097476 0.993829 4.487362 13.396529 0.439789 1.221273 -0.719600 -0.051044 0.013707 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-1.472356 2.138249 0.996767 4.105410 11.750260 0.469705 1.156215 -0.737742 -0.025823 -0.023631 -0.032513 0.047774 0.008294 0.019156 0.009676 0.020884 0.002556 -0.016890 -0.012170 0.029060 2.335628 2.187944 0.207720 0.416744 2.480085 0.555330 2.338855 -0.000004 63 H 8.916021 2.744558 8.885427 0.087700 1.866283 0.14757903E+02 0.16830465E+03 2.448663 2.192530 -1.550380 2.097504 0.993827 4.487786 13.399303 0.439680 1.221511 -0.719546 0.026472 -0.044792 0.021609 0.056339 0.000006 -0.003807 -0.018024 -0.015653 -0.010099 -0.016970 -0.005412 0.022381 2.647059 2.743723 -0.898306 0.246634 3.133552 -0.442599 2.063902 -0.000095 64 H 6.767592 3.264362 9.925017 0.113563 1.769464 0.14770546E+02 0.16660190E+03 2.272910 2.134095 -1.472331 2.138263 0.996766 4.105530 11.751177 0.469635 1.156277 -0.737732 -0.013673 -0.032229 0.032518 0.047781 -0.000110 -0.002722 -0.021262 -0.026662 0.002563 -0.016861 -0.012174 0.029035 2.336198 2.317628 0.253466 -0.384818 2.351525 -0.578249 2.339439 -0.000004 65 H -4.751638 8.670039 10.885021 0.087729 1.866134 0.14756350E+02 0.16827802E+03 2.448251 2.192199 -1.550507 2.097476 0.993829 4.487354 13.396488 0.439790 1.221272 -0.719601 -0.005349 0.029863 -0.047458 0.056326 -0.002015 0.001717 -0.010218 -0.034492 -0.002723 -0.017006 -0.005374 0.022380 2.646574 1.888096 -0.029257 0.094069 2.331822 -0.658171 3.719805 -0.000095 66 H -5.129323 9.936518 12.939330 0.113565 1.769329 0.14768931E+02 0.16657575E+03 2.272569 2.133793 -1.472417 2.138222 0.996766 4.105447 11.749883 0.469739 1.156077 -0.737779 -0.006800 0.046701 -0.007441 0.047777 -0.004863 0.000939 -0.016088 -0.036755 -0.014244 -0.016880 -0.012159 0.029039 2.335835 1.764525 -0.118376 0.055589 3.153353 0.044561 2.089626 -0.000004 67 H -3.779666 7.982675 5.695361 0.087715 1.866284 0.14757656E+02 0.16829560E+03 2.448312 2.192240 -1.550385 2.097504 0.993828 4.487500 13.396760 0.439805 1.221209 -0.719614 0.029933 0.004906 0.047473 0.056336 0.009266 0.010225 0.001821 0.029362 -0.002734 -0.016996 -0.005402 0.022399 2.646654 2.300974 0.116706 0.651935 1.919050 0.130728 3.719938 -0.000095 68 H -2.459751 8.048707 3.641052 0.113566 1.768866 0.14764555E+02 0.16651723E+03 2.272324 2.133592 -1.472427 2.138233 0.996764 4.105440 11.750271 0.469714 1.156202 -0.737745 0.046301 0.009159 0.007448 0.047782 0.007771 0.015496 0.004501 0.034693 -0.014232 -0.016887 -0.012164 0.029051 2.335571 3.073004 0.344310 -0.023489 1.844265 -0.067253 2.089444 -0.000004 69 H 6.384471 -2.782643 12.950936 0.087729 1.866141 0.14756414E+02 0.16827898E+03 2.448259 2.192206 -1.550507 2.097476 0.993829 4.487362 13.396530 0.439789 1.221274 -0.719600 -0.051044 -0.023720 0.002133 0.056326 0.011175 -0.012118 -0.005225 0.019719 0.012598 -0.017005 -0.005374 0.022380 2.646584 3.654127 0.720471 0.249132 2.176797 0.111093 2.108827 -0.000095 70 H 7.590697 -2.756777 15.074883 0.113565 1.769326 0.14768893E+02 0.16657522E+03 2.272566 2.133790 -1.472417 2.138222 0.996766 4.105443 11.749868 0.469739 1.156077 -0.737779 -0.025824 -0.016343 0.036724 0.047777 0.012443 -0.016747 -0.009890 0.020470 0.001333 -0.016880 -0.012159 0.029039 2.335832 2.188115 0.257089 -0.388345 1.893362 -0.216554 2.926017 -0.000004 71 H 2.147137 -3.249818 9.760871 0.087715 1.866277 0.14757588E+02 0.16829456E+03 2.448302 2.192232 -1.550386 2.097504 0.993828 4.487489 13.396699 0.439807 1.221206 -0.719615 0.026472 0.041108 0.027985 0.056336 -0.003301 0.001915 0.014611 -0.021605 -0.027959 -0.016997 -0.005402 0.022399 2.646642 2.743257 0.662611 0.654484 2.714209 0.684325 2.482460 -0.000095 72 H -0.001305 -2.609418 8.790919 0.113566 1.768866 0.14764556E+02 0.16651723E+03 2.272324 2.133591 -1.472429 2.138232 0.996764 4.105441 11.750271 0.469715 1.156201 -0.737745 -0.013670 0.044277 0.011656 0.047782 -0.002301 0.001473 0.015876 -0.036033 -0.025559 -0.016887 -0.012164 0.029051 2.335571 2.317003 -0.459778 -0.027090 2.842393 0.294236 1.847315 -0.000004 73 H 2.017203 14.664355 3.629446 0.087714 1.866123 0.14756326E+02 0.16827914E+03 2.448330 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109 C -7.421290 9.983383 8.626773 0.092490 30.323359 0.36134214E+03 0.81062124E+04 8.469540 6.317721 0.285540 2.099524 0.999772 26.387373 73.951167 0.659133 0.414222 -1.066277 -0.049991 -0.042216 -0.015726 0.067295 0.019812 -0.002660 -0.052428 -0.025266 0.015885 -0.049230 -0.014260 0.063490 10.190115 11.504357 -3.158942 1.056245 11.661868 3.483980 7.404119 -0.000118 110 C -8.091399 11.031592 9.218692 -0.155667 37.291156 0.48416748E+03 0.11678095E+05 9.647951 7.297661 0.075777 1.985400 0.999672 30.315649 87.902179 0.615640 0.412480 -1.068120 -0.021424 -0.006862 -0.006051 0.023296 0.023333 0.006482 -0.022334 -0.018461 0.059751 -0.040713 0.005363 0.035350 11.595061 13.287248 -4.611003 0.595154 13.715403 3.691396 7.782534 -0.000018 111 C -1.651528 5.903519 7.953609 0.092477 30.321671 0.36131480E+03 0.81054601E+04 8.469258 6.317440 0.285535 2.099528 0.999772 26.387050 73.950052 0.659153 0.414217 -1.066279 -0.023168 -0.061194 0.015755 0.067303 0.023340 0.048679 0.020097 -0.005298 0.015863 -0.049360 -0.014295 0.063655 10.189811 13.629244 -2.407517 -2.932478 9.536228 -2.157208 7.403962 -0.000118 112 C -0.439906 5.621121 7.361690 -0.155624 37.286079 0.48408294E+03 0.11675667E+05 9.647370 7.297165 0.075800 1.985413 0.999673 30.315205 87.902393 0.615637 0.412496 -1.068099 0.000668 -0.022435 0.006035 0.023242 0.023922 0.023334 0.001522 -0.014937 0.059679 -0.040675 0.005146 0.035530 11.594374 16.564752 -3.451399 -3.281834 10.436062 -1.791657 7.782309 -0.000018 113 C 11.580214 1.434983 4.756912 0.092408 30.320777 0.36131370E+03 0.81052284E+04 8.468224 6.316863 0.285560 2.099525 0.999773 26.386846 73.942550 0.659288 0.414142 -1.066353 0.023706 0.060807 -0.016420 0.067299 0.021885 0.026070 -0.011828 0.078793 -0.076240 -0.049230 -0.014337 0.063567 10.188361 4.555562 -0.573036 -0.287314 11.477175 1.583393 14.532344 -0.000118 114 C 11.792746 0.710324 3.604575 -0.155623 37.284526 0.48407004E+03 0.11674998E+05 9.646217 7.296491 0.075762 1.985400 0.999673 30.313795 87.890077 0.615753 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0.36131375E+03 0.81052300E+04 8.468227 6.316865 0.285558 2.099525 0.999773 26.386850 73.942571 0.659288 0.414143 -1.066353 -0.049974 0.007476 0.044451 0.067299 -0.012192 -0.015717 0.028371 -0.067199 -0.109841 -0.049230 -0.014337 0.063567 10.188365 11.502354 2.493722 2.207016 5.450542 0.101550 13.612199 -0.000118 118 C -1.322574 12.040484 2.417420 -0.155623 37.284532 0.48406993E+03 0.11674995E+05 9.646219 7.296491 0.075761 1.985400 0.999673 30.313803 87.890125 0.615753 0.412431 -1.068166 -0.021374 -0.001799 0.008998 0.023260 -0.006047 -0.023303 0.002404 -0.053270 -0.044626 -0.040549 0.005189 0.035360 11.592749 13.284469 2.820287 3.694418 6.067864 0.722941 15.425914 -0.000018 119 C 5.117365 13.508974 7.491017 0.092458 30.320640 0.36130637E+03 0.81050667E+04 8.468351 6.316907 0.285499 2.099510 0.999773 26.386664 73.943362 0.659266 0.414157 -1.066338 -0.023174 0.044240 0.045114 0.067302 0.030475 -0.044448 -0.012234 0.008147 0.056182 -0.049326 -0.014180 0.063507 10.188557 13.627363 -1.335565 3.550644 9.804145 2.001669 7.134161 -0.000118 120 C 6.328994 13.137561 8.031537 -0.155616 37.291989 0.48418410E+03 0.11678525E+05 9.647917 7.297697 0.075745 1.985393 0.999674 30.315097 87.898944 0.615653 0.412470 -1.068133 0.000664 0.016469 0.016425 0.023269 0.008245 -0.032268 -0.010281 -0.030420 0.013307 -0.040575 0.005247 0.035329 11.594950 16.565817 -1.116297 4.630207 9.997624 2.044974 8.221409 -0.000018 121 C 4.811373 -6.170399 12.959227 0.092490 30.323364 0.36134244E+03 0.81062207E+04 8.469541 6.317723 0.285541 2.099524 0.999772 26.387371 73.951163 0.659133 0.414222 -1.066277 0.023723 -0.044636 -0.044423 0.067295 0.011607 -0.031907 0.005508 0.067577 -0.109772 -0.049230 -0.014259 0.063490 10.190117 4.556206 0.037670 0.640085 12.399502 -2.115241 13.614643 -0.000118 122 C 5.023921 -6.806011 14.162962 -0.155667 37.291118 0.48416694E+03 0.11678078E+05 9.647943 7.297656 0.075780 1.985401 0.999672 30.315639 87.902125 0.615640 0.412480 -1.068120 0.005436 -0.020802 -0.008968 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0.285568 2.099541 0.999772 26.386898 73.949408 0.659156 0.414216 -1.066280 -0.049971 0.034767 -0.028706 0.067304 -0.007549 0.018522 0.024270 0.023837 0.163030 -0.049356 -0.014296 0.063652 10.189729 11.504097 0.664559 -3.263766 11.485223 -3.585398 7.579866 -0.000118 126 C 5.446285 5.645987 4.944270 -0.155625 37.286074 0.48408364E+03 0.11675687E+05 9.647365 7.297168 0.075797 1.985412 0.999673 30.315226 87.902443 0.615637 0.412496 -1.068099 -0.021375 0.008651 -0.002914 0.023243 -0.017143 0.017008 0.020179 -0.014423 0.071774 -0.040675 0.005146 0.035529 11.594356 13.286307 1.789668 -4.290416 12.462070 -4.414406 9.034691 -0.000018 127 C 11.886173 9.305570 1.135756 0.092490 30.323470 0.36134317E+03 0.81062447E+04 8.469569 6.317735 0.285524 2.099518 0.999772 26.387432 73.951467 0.659132 0.414223 -1.066277 -0.023137 0.016981 -0.060867 0.067294 -0.053716 -0.004049 -0.007689 -0.026553 -0.047992 -0.049231 -0.014260 0.063491 10.190158 13.629899 3.743494 -0.618658 6.069057 0.155337 10.871518 -0.000118 128 C 13.097803 9.959382 1.187155 -0.155666 37.291095 0.48416638E+03 0.11678061E+05 9.647940 7.297652 0.075783 1.985402 0.999672 30.315612 87.902029 0.615640 0.412480 -1.068120 0.000671 0.006002 -0.022499 0.023295 -0.032082 0.009132 0.009028 -0.032920 0.005911 -0.040713 0.005363 0.035350 11.595054 16.565988 4.568102 -1.348443 6.894512 -0.253440 11.324662 -0.000018 129 C -1.957435 4.735728 15.444626 0.092458 30.320551 0.36130610E+03 0.81050555E+04 8.468327 6.316901 0.285517 2.099516 0.999773 26.386609 73.943074 0.659267 0.414156 -1.066339 0.023706 -0.016199 0.060870 0.067302 -0.033442 0.005975 0.006535 0.088203 -0.047974 -0.049325 -0.014180 0.063505 10.188517 4.555603 0.535421 -0.352589 15.139868 0.531497 10.870080 -0.000118 130 C -1.744888 6.095999 15.393227 -0.155617 37.292033 0.48418522E+03 0.11678559E+05 9.647923 7.297706 0.075740 1.985391 0.999674 30.315131 87.899066 0.615653 0.412470 -1.068133 0.005427 0.002623 0.022475 0.023270 -0.014600 -0.005342 -0.011428 0.065904 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37.286078 0.48408302E+03 0.11675669E+05 9.647370 7.297165 0.075800 1.985413 0.999673 30.315205 87.902393 0.615637 0.412496 -1.068099 0.021375 0.006849 -0.006035 0.023242 0.023300 -0.006343 0.022507 -0.018454 0.059678 -0.040675 0.005146 0.035529 11.594374 13.286335 -4.610483 -0.595260 13.714479 -3.691356 7.782306 -0.000018 137 C 9.276127 -1.823476 11.823470 0.092408 30.320770 0.36131358E+03 0.81052252E+04 8.468222 6.316861 0.285559 2.099525 0.999773 26.386848 73.942559 0.659289 0.414142 -1.066353 -0.049428 -0.042619 0.016420 0.067299 -0.007740 -0.019841 0.020637 -0.088795 -0.076239 -0.049230 -0.014337 0.063567 10.188358 11.068294 1.729534 1.588609 4.964440 0.256909 14.532341 -0.000118 138 C 10.030186 -1.782303 12.975807 -0.155623 37.284530 0.48407005E+03 0.11674998E+05 9.646217 7.296491 0.075764 1.985401 0.999673 30.313794 87.890073 0.615753 0.412431 -1.068166 -0.015319 -0.011174 0.013472 0.023260 -0.007051 -0.014228 0.011349 -0.025951 -0.104582 -0.040549 0.005189 0.035360 11.592747 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9.647915 7.297696 0.075745 1.985393 0.999674 30.315096 87.898936 0.615653 0.412470 -1.068133 -0.015306 -0.006116 -0.016425 0.023269 0.015972 0.001062 -0.033850 0.013296 0.013308 -0.040575 0.005246 0.035329 11.594946 11.429034 -2.932394 0.384641 15.134396 5.047056 8.221409 -0.000018 145 C 14.190304 7.093357 3.621155 0.092490 30.323357 0.36134204E+03 0.81062098E+04 8.469539 6.317719 0.285542 2.099525 0.999772 26.387369 73.951152 0.659133 0.414222 -1.066277 0.049991 -0.007488 0.044423 0.067295 -0.012210 0.015828 -0.028246 -0.067152 -0.109773 -0.049230 -0.014260 0.063490 10.190116 11.504361 2.494185 -2.207630 5.451339 -0.101592 13.614646 -0.000118 146 C 14.860413 7.104833 2.417420 -0.155667 37.291127 0.48416698E+03 0.11678080E+05 9.647946 7.297657 0.075777 1.985400 0.999672 30.315640 87.902134 0.615640 0.412480 -1.068120 0.021424 0.001809 0.008968 0.023296 -0.006053 0.023448 -0.002228 -0.053286 -0.044726 -0.040713 0.005363 0.035350 11.595055 13.287244 2.820884 -3.695696 6.068892 -0.723221 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-0.000040 0.145743 -0.004516 0.000055 0.000112 0.269463 0.213333 -0.170363 0.071111 0.099252 12.205562 5.275021 0.099935 0.000099 9.013452 0.000147 22.328212 -0.000123 304 N -2.698025 11.703505 0.000000 -0.410514 41.178575 0.54486995E+03 0.13282215E+05 9.864731 7.463710 0.466908 2.147700 0.999040 29.473155 80.760624 0.655361 0.383396 -1.108618 -0.138783 -0.044501 -0.000040 0.145743 -0.088196 0.000087 0.000090 -0.203907 0.213333 -0.170363 0.071111 0.099252 12.205568 8.535270 1.252593 0.000098 5.753208 0.000141 22.328226 -0.000123 305 N -4.617671 11.024816 1.175549 -0.410514 41.178564 0.54486975E+03 0.13282208E+05 9.864728 7.463708 0.466908 2.147700 0.999040 29.473155 80.760618 0.655361 0.383396 -1.108618 0.067205 0.028326 -0.126183 0.145743 -0.026022 0.099896 0.031200 -0.071740 -0.329528 -0.170363 0.071111 0.099252 12.205565 17.505953 4.274355 5.406881 6.768581 2.003449 12.342160 -0.000123 306 N -4.617671 -4.494257 10.135588 -0.410514 41.178557 0.54486976E+03 0.13282209E+05 9.864727 7.463708 0.466908 2.147700 0.999040 29.473156 80.760621 0.655361 0.383396 -1.108618 0.067205 -0.123441 -0.038559 0.145743 0.099524 0.027411 -0.071276 0.105756 0.202961 -0.170363 0.071111 0.099252 12.205562 17.505949 2.545377 6.405114 9.213790 3.415160 9.896946 -0.000123 307 N -1.604085 8.894081 15.404833 -0.410534 41.191175 0.54504698E+03 0.13287583E+05 9.866836 7.465038 0.467004 2.147716 0.999040 29.474094 80.765875 0.655289 0.383408 -1.108611 0.004314 0.072821 0.126128 0.145704 0.002301 0.003986 -0.104422 0.088521 -0.329669 -0.170257 0.070973 0.099284 12.208527 5.276014 -0.049976 -0.086559 19.004472 -5.767313 12.345095 -0.000123 308 N 4.070854 3.720944 6.444794 -0.410575 41.175586 0.54481920E+03 0.13280982E+05 9.864986 7.463806 0.466791 2.147638 0.999041 29.475269 80.772663 0.655283 0.383442 -1.108559 -0.138748 0.022240 0.038521 0.145704 0.044147 0.076464 -0.001916 -0.207374 0.202950 -0.170411 0.070968 0.099443 12.206055 8.535441 -0.626325 -1.084816 18.185311 -7.177684 9.897413 -0.000123 309 N 2.151208 5.078344 6.444794 -0.410575 41.175579 0.54481879E+03 0.13280970E+05 9.864984 7.463802 0.466791 2.147638 0.999041 29.475270 80.772664 0.655283 0.383442 -1.108559 0.067217 -0.123400 0.038521 0.145704 0.099507 -0.027294 0.071452 0.105796 0.202950 -0.170411 0.070968 0.099443 12.206054 17.506790 2.545489 -6.405594 9.213958 -3.415312 9.897413 -0.000124 310 N 8.920121 1.452314 15.404833 -0.410534 41.191192 0.54504709E+03 0.13287586E+05 9.866839 7.465039 0.467004 2.147716 0.999040 29.474095 80.765877 0.655289 0.383408 -1.108611 0.067218 0.028341 0.126128 0.145705 -0.026029 -0.099779 -0.031049 -0.071743 -0.329669 -0.170257 0.070973 0.099284 12.208536 17.510546 4.275532 -5.408639 6.769958 -2.004031 12.345105 -0.000124 311 N 11.933517 -0.678689 1.175549 -0.410514 41.178555 0.54486980E+03 0.13282210E+05 9.864726 7.463708 0.466908 2.147700 0.999040 29.473154 80.760610 0.655361 0.383396 -1.108618 0.004305 0.072804 -0.126183 0.145743 0.002306 -0.003883 0.104583 0.088509 -0.329528 -0.170363 0.071111 0.099252 12.205559 5.275020 -0.049880 0.086596 18.999504 5.765470 12.342153 -0.000124 312 N -2.698025 -5.851657 10.135588 -0.410514 41.178572 0.54487000E+03 0.13282216E+05 9.864729 7.463709 0.466908 2.147699 0.999040 29.473162 80.760646 0.655361 0.383396 -1.108618 -0.138783 0.022215 -0.038559 0.145743 0.044172 -0.076337 0.002085 -0.207364 0.202962 -0.170363 0.071111 0.099252 12.205562 8.535271 -0.626200 1.084835 18.184470 7.177179 9.896945 -0.000124 313 N -2.151107 -3.042112 7.620344 -0.410534 41.191186 0.54504744E+03 0.13287597E+05 9.866839 7.465042 0.467004 2.147716 0.999040 29.474097 80.765888 0.655288 0.383408 -1.108611 -0.067218 -0.095061 -0.087607 0.145705 -0.073397 -0.072431 -0.102432 0.051899 0.041257 -0.170257 0.070973 0.099284 12.208531 17.510535 -6.821765 0.998462 12.686879 1.412038 6.428178 -0.000123 314 N 4.617806 6.530537 8.960038 -0.410575 41.175586 0.54481898E+03 0.13280976E+05 9.864986 7.463804 0.466792 2.147638 0.999041 29.475271 80.772671 0.655283 0.383442 -1.108559 -0.067217 -0.095059 0.087608 0.145704 -0.073390 0.072530 0.102572 0.051894 0.041243 -0.170411 0.070968 0.099443 12.206056 17.506795 -6.820161 -0.998277 12.684268 -1.411770 6.427104 -0.000123 315 N 16.235832 7.441767 0.000000 -0.410514 41.178563 0.54486990E+03 0.13282213E+05 9.864728 7.463709 0.466908 2.147700 0.999040 29.473155 80.760619 0.655361 0.383396 -1.108618 0.138783 0.044500 0.000040 0.145743 -0.088196 0.000087 0.000090 -0.203907 0.213333 -0.170363 0.071111 0.099252 12.205562 8.535267 1.252592 0.000105 5.753206 0.000142 22.328214 -0.000123 316 N 1.604290 17.787872 0.000000 -0.410514 41.178574 0.54486997E+03 0.13282215E+05 9.864730 7.463709 0.466908 2.147700 0.999040 29.473158 80.760632 0.655361 0.383396 -1.108618 -0.004305 0.145679 0.000040 0.145743 -0.004516 0.000055 0.000112 0.269463 0.213333 -0.170363 0.071111 0.099252 12.205567 5.275023 0.099935 0.000101 9.013455 0.000141 22.328224 -0.000123 317 N 1.604290 -8.893791 15.404833 -0.410514 41.178549 0.54486962E+03 0.13282204E+05 9.864726 7.463706 0.466909 2.147700 0.999040 29.473148 80.760588 0.655361 0.383396 -1.108618 -0.004305 -0.072804 0.126182 0.145743 0.002306 -0.003883 0.104583 0.088509 -0.329528 -0.170363 0.071111 0.099252 12.205561 5.275020 -0.049879 0.086597 18.999505 5.765471 12.342156 -0.000124 318 N 16.235832 -3.720823 6.444794 -0.410514 41.178559 0.54486975E+03 0.13282208E+05 9.864727 7.463707 0.466908 2.147700 0.999040 29.473157 80.760620 0.655361 0.383396 -1.108618 0.138783 -0.022215 0.038559 0.145743 0.044172 -0.076337 0.002086 -0.207364 0.202961 -0.170363 0.071111 0.099252 12.205561 8.535268 -0.626199 1.084834 18.184470 7.177181 9.896946 -0.000124 319 N -2.151107 8.120478 1.175549 -0.410534 41.191175 0.54504698E+03 0.13287583E+05 9.866836 7.465039 0.467004 2.147716 0.999040 29.474091 80.765865 0.655289 0.383408 -1.108611 -0.067218 -0.028341 -0.126128 0.145704 -0.026029 -0.099779 -0.031049 -0.071743 -0.329669 -0.170257 0.070973 0.099284 12.208527 17.510530 4.275527 -5.408631 6.769954 -2.004028 12.345098 -0.000123 320 N 4.617806 4.494448 10.135588 -0.410575 41.175577 0.54481874E+03 0.13280968E+05 9.864984 7.463802 0.466791 2.147638 0.999041 29.475268 80.772659 0.655283 0.383442 -1.108559 -0.067217 0.123400 -0.038521 0.145704 0.099507 -0.027294 0.071452 0.105796 0.202950 -0.170411 0.070968 0.099443 12.206053 17.506791 2.545490 -6.405594 9.213957 -3.415312 9.897412 -0.000124 321 N 2.698160 5.851848 10.135588 -0.410575 41.175587 0.54481926E+03 0.13280984E+05 9.864986 7.463806 0.466791 2.147638 0.999041 29.475271 80.772668 0.655283 0.383442 -1.108559 0.138749 -0.022240 -0.038521 0.145704 0.044147 0.076464 -0.001916 -0.207374 0.202950 -0.170411 0.070968 0.099443 12.206055 8.535442 -0.626326 -1.084816 18.185309 -7.177683 9.897413 -0.000123 322 N 8.373099 0.678711 1.175549 -0.410534 41.191195 0.54504710E+03 0.13287587E+05 9.866840 7.465039 0.467004 2.147716 0.999040 29.474098 80.765890 0.655289 0.383408 -1.108611 -0.004314 -0.072821 -0.126128 0.145705 0.002301 0.003986 -0.104422 0.088521 -0.329669 -0.170257 0.070973 0.099284 12.208537 5.276017 -0.049975 -0.086559 19.004491 -5.767321 12.345103 -0.000123 323 N -8.919915 -1.452024 15.404833 -0.410514 41.178556 0.54486970E+03 0.13282207E+05 9.864727 7.463707 0.466908 2.147700 0.999040 29.473154 80.760614 0.655361 0.383396 -1.108618 -0.067205 -0.028326 0.126182 0.145743 -0.026022 0.099896 0.031200 -0.071740 -0.329528 -0.170363 0.071111 0.099252 12.205561 17.505949 4.274353 5.406880 6.768578 2.003447 12.342154 -0.000123 324 N -8.919915 14.067049 6.444794 -0.410514 41.178554 0.54486976E+03 0.13282209E+05 9.864726 7.463708 0.466908 2.147700 0.999040 29.473155 80.760618 0.655361 0.383396 -1.108618 -0.067205 0.123441 0.038559 0.145743 0.099524 0.027411 -0.071276 0.105756 0.202961 -0.170363 0.071111 0.099252 12.205559 17.505945 2.545375 6.405109 9.213789 3.415159 9.896942 -0.000123 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.890573 The total net atomic charge of the unit cell is 0.000021 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= 617706 The rms potential error without charges in kcal/mol is= 9.25889 The rms potential error with partial charges in kcal/mol is= 1.46894 The RRMSE value at monopole order= 0.15865 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.45327 The RRMSE value at monopole order with cloud penetration is= 0.15696 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.55616 The RRMSE value at dipole order= 0.06007 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.54011 The RRMSE value at dipole order with cloud penetration= 0.05833 ****************************************************** 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.