296 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.980000 0.000000 0.000000 }, { 0.000000 17.982000 0.000000 }, { 0.000000 0.000000 18.625000 }] Zn 4.671002 14.433252 9.482546 0.970055 Zn 1.318998 14.433252 9.142454 0.970057 Zn 7.308998 12.539748 9.482546 0.970057 Zn 10.661002 12.539748 9.142454 0.970056 Zn 7.308998 3.548748 9.142454 0.970055 Zn 10.661002 3.548748 9.482546 0.970055 Zn 4.671002 5.442252 9.142454 0.970058 Zn 1.318998 5.442252 9.482546 0.970056 H 4.486510 13.373213 5.453400 0.124079 H 4.603914 14.923262 13.704275 0.109162 H 4.754862 1.183216 6.075475 0.113021 H 4.635062 14.952033 15.995150 0.111601 H 4.281652 14.509676 18.032725 0.107593 H 3.484982 15.058127 6.654712 0.110106 H 4.256494 14.477308 1.694875 0.118049 H 1.811376 16.538045 6.757150 0.110241 H 6.120582 16.081303 3.020975 0.124425 H 5.131034 17.775207 4.240913 0.112899 H 0.614574 0.185215 7.870925 0.117502 H 3.560456 2.801596 7.192975 0.109341 H 1.503490 13.373213 13.171600 0.124079 H 1.386086 14.923262 4.920725 0.109162 H 1.235138 1.183216 12.549525 0.113021 H 1.354938 14.952033 2.629850 0.111601 H 1.708348 14.509676 0.592275 0.107593 H 2.505018 15.058127 11.970287 0.110106 H 1.733506 14.477308 16.930125 0.118049 H 4.178624 16.538045 11.867850 0.110241 H 11.849418 16.081303 15.604025 0.124425 H 0.858966 17.775207 14.384087 0.112899 H 5.375426 0.185215 10.754075 0.117502 H 2.429544 2.801596 11.432025 0.109341 H 7.493490 13.599787 5.453400 0.124079 H 7.376086 12.049738 13.704275 0.109162 H 7.225138 7.807784 6.075475 0.113021 H 7.344938 12.020967 15.995150 0.111601 H 7.698348 12.463324 18.032725 0.107593 H 8.495018 11.914873 6.654712 0.110106 H 7.723506 12.495692 1.694875 0.118048 H 10.168624 10.434955 6.757150 0.110241 H 5.859418 10.891697 3.020975 0.124425 H 6.848966 9.197793 4.240913 0.112899 H 11.365426 8.805785 7.870925 0.117502 H 8.419544 6.189404 7.192975 0.109341 H 10.476510 13.599787 13.171600 0.124079 H 10.593914 12.049738 4.920725 0.109162 H 10.744862 7.807784 12.549525 0.113021 H 10.625062 12.020967 2.629850 0.111601 H 10.271652 12.463324 0.592275 0.107593 H 9.474982 11.914873 11.970287 0.110106 H 10.246494 12.495692 16.930125 0.118049 H 7.801376 10.434955 11.867850 0.110241 H 0.130582 10.891697 15.604025 0.124425 H 11.121034 9.197793 14.384087 0.112899 H 6.604574 8.805785 10.754075 0.117502 H 9.550456 6.189404 11.432025 0.109341 H 7.493490 4.608787 13.171600 0.124079 H 7.376086 3.058738 4.920725 0.109162 H 7.225138 16.798784 12.549525 0.113021 H 7.344938 3.029967 2.629850 0.111601 H 7.698348 3.472324 0.592275 0.107593 H 8.495018 2.923873 11.970287 0.110106 H 7.723506 3.504692 16.930125 0.118049 H 10.168624 1.443955 11.867850 0.110241 H 5.859418 1.900697 15.604025 0.124425 H 6.848966 0.206793 14.384087 0.112899 H 11.365426 17.796785 10.754075 0.117502 H 8.419544 15.180404 11.432025 0.109341 H 10.476510 4.608787 5.453400 0.124079 H 10.593914 3.058738 13.704275 0.109162 H 10.744862 16.798784 6.075475 0.113021 H 10.625062 3.029967 15.995150 0.111601 H 10.271652 3.472324 18.032725 0.107593 H 9.474982 2.923873 6.654712 0.110106 H 10.246494 3.504692 1.694875 0.118049 H 7.801376 1.443955 6.757150 0.110241 H 0.130582 1.900697 3.020975 0.124425 H 11.121034 0.206793 4.240913 0.112899 H 6.604574 17.796785 7.870925 0.117502 H 9.550456 15.180404 7.192975 0.109341 H 4.486510 4.382213 13.171600 0.124079 H 4.603914 5.932262 4.920725 0.109162 H 4.754862 10.174216 12.549525 0.113021 H 4.635062 5.961033 2.629850 0.111601 H 4.281652 5.518676 0.592275 0.107593 H 3.484982 6.067127 11.970287 0.110106 H 4.256494 5.486308 16.930125 0.118049 H 1.811376 7.547045 11.867850 0.110241 H 6.120582 7.090303 15.604025 0.124425 H 5.131034 8.784207 14.384087 0.112899 H 0.614574 9.176215 10.754075 0.117502 H 3.560456 11.792596 11.432025 0.109341 H 1.503490 4.382213 5.453400 0.124079 H 1.386086 5.932262 13.704275 0.109162 H 1.235138 10.174216 6.075475 0.113021 H 1.354938 5.961033 15.995150 0.111601 H 1.708348 5.518676 18.032725 0.107593 H 2.505018 6.067127 6.654712 0.110106 H 1.733506 5.486308 1.694875 0.118048 H 4.178624 7.547045 6.757150 0.110241 H 11.849418 7.090303 3.020975 0.124425 H 0.858966 8.784207 4.240913 0.112899 H 5.375426 9.176215 7.870925 0.117502 H 2.429544 11.792596 7.192975 0.109341 H 2.995000 7.270123 9.312500 0.404622 H 8.985000 1.720877 9.312500 0.404622 H 8.985000 10.711877 9.312500 0.404622 H 2.995000 16.261123 9.312500 0.404622 C 4.606310 14.258287 5.192650 -0.175224 C 5.170568 14.344062 14.162636 -0.096585 C 5.380218 14.544561 4.094147 0.194435 C 3.922252 0.974265 6.433075 -0.149983 C 5.181350 14.352693 15.541259 -0.154439 C 3.419092 17.663359 6.290780 0.086823 C 4.155862 16.598645 5.556955 0.052724 C 4.975294 14.087099 18.485871 -0.129200 C 4.003716 15.272472 5.913996 -0.121855 C 4.963314 14.079906 1.240425 -0.196963 C 2.169578 17.391831 6.839472 -0.160369 C 5.580284 15.870194 3.748467 -0.190983 C 4.978888 16.888874 4.479312 -0.127800 C 1.953938 1.667830 7.632898 -0.045700 C 1.445986 0.390749 7.506620 -0.095112 C 3.203452 1.948530 7.099850 -0.089909 C 1.174040 2.709708 8.338412 0.616909 C 1.383690 14.258287 13.432350 -0.175224 C 0.819432 14.344062 4.462364 -0.096585 C 0.609782 14.544561 14.530852 0.194435 C 2.067748 0.974265 12.191925 -0.149983 C 0.808650 14.352693 3.083741 -0.154439 C 2.570908 17.663359 12.334220 0.086823 C 1.834138 16.598645 13.068045 0.052724 C 1.014706 14.087099 0.139129 -0.129200 C 1.986284 15.272472 12.711004 -0.121855 C 1.026686 14.079906 17.384575 -0.196963 C 3.820422 17.391831 11.785528 -0.160369 C 0.409716 15.870194 14.876532 -0.190983 C 1.011112 16.888874 14.145687 -0.127800 C 4.036062 1.667830 10.992102 -0.045700 C 4.544014 0.390749 11.118380 -0.095112 C 2.786548 1.948530 11.525150 -0.089909 C 4.815960 2.709708 10.286587 0.616910 C 7.373690 12.714713 5.192650 -0.175224 C 6.809432 12.628938 14.162636 -0.096585 C 6.599782 12.428439 4.094147 0.194435 C 8.057748 8.016735 6.433075 -0.149983 C 6.798650 12.620307 15.541259 -0.154439 C 8.560908 9.309641 6.290780 0.086823 C 7.824138 10.374355 5.556955 0.052724 C 7.004706 12.885901 18.485871 -0.129200 C 7.976284 11.700528 5.913996 -0.121855 C 7.016686 12.893094 1.240425 -0.196963 C 9.810422 9.581169 6.839472 -0.160369 C 6.399716 11.102806 3.748467 -0.190983 C 7.001112 10.084126 4.479312 -0.127800 C 10.026062 7.323170 7.632898 -0.045700 C 10.534014 8.600251 7.506620 -0.095112 C 8.776548 7.042470 7.099850 -0.089909 C 10.805960 6.281292 8.338412 0.616909 C 10.596310 12.714713 13.432350 -0.175224 C 11.160568 12.628938 4.462364 -0.096585 C 11.370218 12.428439 14.530852 0.194435 C 9.912252 8.016735 12.191925 -0.149983 C 11.171350 12.620307 3.083741 -0.154439 C 9.409092 9.309641 12.334220 0.086823 C 10.145862 10.374355 13.068045 0.052724 C 10.965294 12.885901 0.139129 -0.129200 C 9.993716 11.700528 12.711004 -0.121855 C 10.953314 12.893094 17.384575 -0.196963 C 8.159578 9.581169 11.785528 -0.160369 C 11.570284 11.102806 14.876532 -0.190983 C 10.968888 10.084126 14.145687 -0.127800 C 7.943938 7.323170 10.992102 -0.045700 C 7.435986 8.600251 11.118380 -0.095112 C 9.193452 7.042470 11.525150 -0.089909 C 7.164040 6.281292 10.286587 0.616910 C 7.373690 3.723713 13.432350 -0.175224 C 6.809432 3.637938 4.462364 -0.096585 C 6.599782 3.437439 14.530852 0.194435 C 8.057748 17.007735 12.191925 -0.149983 C 6.798650 3.629307 3.083741 -0.154439 C 8.560908 0.318641 12.334220 0.086823 C 7.824138 1.383355 13.068045 0.052724 C 7.004706 3.894901 0.139129 -0.129200 C 7.976284 2.709528 12.711004 -0.121855 C 7.016686 3.902094 17.384575 -0.196962 C 9.810422 0.590169 11.785528 -0.160369 C 6.399716 2.111806 14.876532 -0.190983 C 7.001112 1.093126 14.145687 -0.127801 C 10.026062 16.314170 10.992102 -0.045700 C 10.534014 17.591251 11.118380 -0.095112 C 8.776548 16.033470 11.525150 -0.089909 C 10.805960 15.272292 10.286587 0.616909 C 10.596310 3.723713 5.192650 -0.175223 C 11.160568 3.637938 14.162636 -0.096585 C 11.370218 3.437439 4.094147 0.194435 C 9.912252 17.007735 6.433075 -0.149983 C 11.171350 3.629307 15.541259 -0.154439 C 9.409092 0.318641 6.290780 0.086823 C 10.145862 1.383355 5.556955 0.052724 C 10.965294 3.894901 18.485871 -0.129200 C 9.993716 2.709528 5.913996 -0.121855 C 10.953314 3.902094 1.240425 -0.196963 C 8.159578 0.590169 6.839472 -0.160369 C 11.570284 2.111806 3.748467 -0.190983 C 10.968888 1.093126 4.479312 -0.127800 C 7.943938 16.314170 7.632898 -0.045700 C 7.435986 17.591251 7.506620 -0.095112 C 9.193452 16.033470 7.099850 -0.089909 C 7.164040 15.272292 8.338412 0.616910 C 4.606310 5.267287 13.432350 -0.175224 C 5.170568 5.353062 4.462364 -0.096585 C 5.380218 5.553561 14.530852 0.194435 C 3.922252 9.965265 12.191925 -0.149983 C 5.181350 5.361693 3.083741 -0.154439 C 3.419092 8.672359 12.334220 0.086823 C 4.155862 7.607645 13.068045 0.052724 C 4.975294 5.096099 0.139129 -0.129200 C 4.003716 6.281472 12.711004 -0.121855 C 4.963314 5.088906 17.384575 -0.196963 C 2.169578 8.400831 11.785528 -0.160369 C 5.580284 6.879194 14.876532 -0.190983 C 4.978888 7.897874 14.145687 -0.127801 C 1.953938 10.658831 10.992102 -0.045700 C 1.445986 9.381749 11.118380 -0.095112 C 3.203452 10.939530 11.525150 -0.089909 C 1.174040 11.700708 10.286587 0.616910 C 1.383690 5.267287 5.192650 -0.175223 C 0.819432 5.353062 14.162636 -0.096585 C 0.609782 5.553561 4.094147 0.194435 C 2.067748 9.965265 6.433075 -0.149983 C 0.808650 5.361693 15.541259 -0.154439 C 2.570908 8.672359 6.290780 0.086823 C 1.834138 7.607645 5.556955 0.052724 C 1.014706 5.096099 18.485871 -0.129200 C 1.986284 6.281472 5.913996 -0.121855 C 1.026686 5.088906 1.240425 -0.196963 C 3.820422 8.400831 6.839472 -0.160369 C 0.409716 6.879194 3.748467 -0.190983 C 1.011112 7.897874 4.479312 -0.127800 C 4.036062 10.658831 7.632898 -0.045700 C 4.544014 9.381749 7.506620 -0.095112 C 2.786548 10.939530 7.099850 -0.089909 C 4.815960 11.700708 8.338412 0.616909 C 5.990000 13.486500 1.955625 0.205029 C 5.990000 13.486500 16.268937 0.087656 C 5.990000 13.486500 11.948869 0.614130 C 5.990000 13.486500 13.450044 -0.048279 C 5.990000 13.486500 17.751487 0.045324 C 0.000000 13.486500 16.669375 0.205029 C 0.000000 13.486500 2.356062 0.087656 C 0.000000 13.486500 6.676131 0.614130 C 0.000000 13.486500 5.174956 -0.048279 C 0.000000 13.486500 0.873512 0.045324 C 5.990000 4.495500 16.669375 0.205029 C 5.990000 4.495500 2.356062 0.087656 C 5.990000 4.495500 6.676131 0.614130 C 5.990000 4.495500 5.174956 -0.048279 C 5.990000 4.495500 0.873512 0.045324 C 0.000000 4.495500 1.955625 0.205029 C 0.000000 4.495500 16.268937 0.087656 C 0.000000 4.495500 11.948869 0.614130 C 0.000000 4.495500 13.450044 -0.048279 C 0.000000 4.495500 17.751487 0.045324 N 5.990000 13.486500 3.364979 -0.168386 N 0.000000 13.486500 15.260021 -0.168386 N 5.990000 4.495500 15.260021 -0.168386 N 0.000000 4.495500 3.364979 -0.168386 O 5.068259 14.104901 11.373915 -0.563902 O 1.672408 3.864152 8.409187 -0.570478 O 0.066968 2.379738 8.819869 -0.562803 O 0.921741 14.104901 7.251085 -0.563902 O 4.317592 3.864152 10.215812 -0.570479 O 5.923032 2.379738 9.805131 -0.562803 O 6.911741 12.868099 11.373915 -0.563902 O 10.307592 5.126848 8.409187 -0.570478 O 11.913032 6.611262 8.819869 -0.562804 O 11.058259 12.868099 7.251085 -0.563902 O 7.662408 5.126848 10.215812 -0.570478 O 6.056968 6.611262 9.805131 -0.562804 O 6.911741 3.877099 7.251085 -0.563902 O 10.307592 14.117848 10.215812 -0.570478 O 11.913032 15.602262 9.805131 -0.562804 O 11.058259 3.877099 11.373915 -0.563902 O 7.662408 14.117848 8.409187 -0.570478 O 6.056968 15.602262 8.819869 -0.562803 O 5.068259 5.113901 7.251085 -0.563903 O 1.672408 12.855152 10.215812 -0.570478 O 0.066968 11.370738 9.805131 -0.562804 O 0.921741 5.113901 11.373915 -0.563902 O 4.317592 12.855152 8.409187 -0.570478 O 5.923032 11.370738 8.819869 -0.562804 O 2.995000 6.339374 9.312500 -0.855414 O 8.985000 2.651626 9.312500 -0.855413 O 8.985000 11.642626 9.312500 -0.855415 O 2.995000 15.330374 9.312500 -0.855414 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 4.671002 14.433252 9.482546 0.970055 87.723758 0.17545196E+04 0.55119924E+05 16.352816 13.907019 0.081893 1.905553 0.998585 44.934031 123.191012 0.471644 0.413372 -1.130843 -0.098036 0.046778 -0.000553 0.108625 0.060741 -0.003160 0.009537 -0.017478 0.088193 -0.076768 0.028644 0.048124 19.481295 23.519511 1.655490 0.210907 18.001541 -0.005999 16.922833 0.000002 2 Zn 1.318998 14.433252 9.142454 0.970057 87.723708 0.17545182E+04 0.55119863E+05 16.352801 13.907006 0.081898 1.905555 0.998585 44.934021 123.190922 0.471645 0.413372 -1.130843 0.098036 0.046778 0.000553 0.108625 -0.060741 -0.003160 -0.009537 -0.017478 0.088193 -0.076768 0.028644 0.048124 19.481277 23.519486 -1.655489 0.210908 18.001529 0.005999 16.922817 0.000002 3 Zn 7.308998 12.539748 9.482546 0.970057 87.723671 0.17545172E+04 0.55119822E+05 16.352795 13.907001 0.081899 1.905555 0.998585 44.934007 123.190863 0.471645 0.413372 -1.130843 0.098036 -0.046778 -0.000553 0.108626 0.060740 0.003160 -0.009537 -0.017478 0.088193 -0.076768 0.028644 0.048124 19.481271 23.519482 1.655488 -0.210906 18.001519 0.006000 16.922813 0.000002 4 Zn 10.661002 12.539748 9.142454 0.970056 87.723677 0.17545174E+04 0.55119835E+05 16.352801 13.907006 0.081896 1.905554 0.998585 44.934008 123.190900 0.471645 0.413372 -1.130843 -0.098036 -0.046778 0.000553 0.108626 -0.060741 0.003160 0.009537 -0.017478 0.088194 -0.076768 0.028645 0.048124 19.481278 23.519489 -1.655489 -0.210907 18.001529 -0.006000 16.922816 0.000002 5 Zn 7.308998 3.548748 9.142454 0.970055 87.723745 0.17545194E+04 0.55119914E+05 16.352813 13.907017 0.081894 1.905554 0.998585 44.934030 123.191000 0.471644 0.413372 -1.130843 0.098036 -0.046778 0.000553 0.108625 0.060741 -0.003160 0.009537 -0.017478 0.088193 -0.076768 0.028644 0.048124 19.481291 23.519503 1.655489 0.210909 18.001542 -0.005999 16.922827 0.000002 6 Zn 10.661002 3.548748 9.482546 0.970055 87.723736 0.17545192E+04 0.55119906E+05 16.352813 13.907017 0.081894 1.905553 0.998585 44.934024 123.190984 0.471644 0.413372 -1.130843 -0.098036 -0.046778 -0.000553 0.108625 -0.060741 -0.003160 -0.009537 -0.017478 0.088193 -0.076768 0.028645 0.048124 19.481291 23.519507 -1.655489 0.210907 18.001538 0.006000 16.922829 0.000002 7 Zn 4.671002 5.442252 9.142454 0.970058 87.723654 0.17545168E+04 0.55119806E+05 16.352792 13.906999 0.081899 1.905555 0.998585 44.934005 123.190850 0.471645 0.413372 -1.130843 -0.098036 0.046778 0.000553 0.108625 0.060740 0.003160 -0.009537 -0.017478 0.088193 -0.076768 0.028644 0.048124 19.481266 23.519472 1.655488 -0.210909 18.001520 0.005999 16.922808 0.000002 8 Zn 1.318998 5.442252 9.482546 0.970056 87.723703 0.17545183E+04 0.55119868E+05 16.352806 13.907011 0.081895 1.905554 0.998585 44.934015 123.190932 0.471645 0.413372 -1.130843 0.098036 0.046778 -0.000553 0.108625 -0.060741 0.003160 0.009537 -0.017478 0.088193 -0.076768 0.028644 0.048124 19.481282 23.519496 -1.655488 -0.210907 18.001530 -0.006000 16.922821 0.000002 9 H 4.486510 13.373213 5.453400 0.124079 1.008245 0.75190274E+01 0.73472566E+02 1.729261 1.656815 -1.121653 2.356878 0.996146 3.612063 10.452071 0.457852 1.369045 -0.689558 -0.007665 -0.032479 0.013315 0.035929 0.002599 -0.008145 -0.001949 -0.015798 -0.001147 -0.013037 0.003065 0.009972 1.768578 1.499317 0.019162 -0.120021 2.263942 -0.247725 1.542476 -0.000002 10 H 4.603914 14.923262 13.704275 0.109162 1.028740 0.72433443E+01 0.70004385E+02 1.730490 1.605603 -1.220250 2.295274 0.995145 3.706774 10.609544 0.474845 1.334653 -0.695112 -0.023499 0.023107 -0.015762 0.036532 -0.012643 -0.000204 -0.000356 -0.010531 0.009717 -0.015323 0.003243 0.012080 1.798187 1.823671 -0.392708 0.336763 1.751354 -0.360149 1.819536 -0.000001 11 H 4.754862 1.183216 6.075475 0.113021 0.975826 0.70445723E+01 0.67518095E+02 1.670100 1.586643 -0.946498 2.431194 0.997740 3.542165 10.050810 0.476876 1.340093 -0.695365 0.032740 0.008968 -0.010883 0.035648 0.004844 -0.006773 0.006135 0.004707 -0.029590 -0.015310 0.004543 0.010767 1.710758 2.112420 0.150463 -0.314748 1.564913 0.004081 1.454939 -0.000002 12 H 4.635062 14.952033 15.995150 0.111601 1.103808 0.81068702E+01 0.78982947E+02 1.696600 1.614533 -0.834441 2.481183 0.999339 3.320692 8.936041 0.521380 1.205790 -0.727467 -0.021519 0.024722 0.014779 0.035954 -0.014996 0.000159 0.001128 -0.005185 0.013406 -0.017485 0.004434 0.013051 1.702223 1.647815 -0.283090 -0.243014 1.581063 0.166163 1.877792 -0.000001 13 H 4.281652 14.509676 18.032725 0.107593 1.107751 0.79323728E+01 0.77193047E+02 1.723898 1.612032 -0.845037 2.474545 0.998784 3.416672 9.318258 0.512337 1.228501 -0.720991 -0.028564 0.017227 -0.015959 0.036978 -0.014975 0.000855 -0.000447 0.011491 0.008645 -0.017481 0.002805 0.014676 1.750323 1.922418 -0.254837 0.314574 1.381370 -0.195781 1.947182 -0.000001 14 H 3.484982 15.058127 6.654712 0.110106 0.953419 0.67878229E+01 0.65366685E+02 1.720262 1.613233 -1.355507 2.229748 0.993333 3.945691 11.748517 0.442369 1.437789 -0.673723 -0.018983 -0.011966 0.027148 0.035222 0.000045 -0.009699 -0.003017 -0.014244 -0.006223 -0.014142 0.004403 0.009739 1.788547 1.792715 0.020543 -0.419007 1.602303 -0.106748 1.970624 -0.000002 15 H 4.256494 14.477308 1.694875 0.118049 1.086727 0.79133404E+01 0.77403096E+02 1.735777 1.635345 -1.062643 2.375133 0.997378 3.514010 9.789507 0.494103 1.267331 -0.711324 -0.028511 0.014311 0.013413 0.034606 -0.013593 -0.001741 -0.004006 0.012949 0.007966 -0.017317 0.003546 0.013771 1.766618 1.956231 -0.270735 -0.301211 1.428681 0.229199 1.914942 -0.000001 16 H 1.811376 16.538045 6.757150 0.110241 1.005730 0.71053599E+01 0.68931284E+02 1.758469 1.631797 -1.318935 2.249282 0.993555 3.875460 11.429779 0.449261 1.405327 -0.680331 -0.015094 -0.031339 -0.002501 0.034874 0.003835 -0.007903 0.005780 0.003082 -0.023625 -0.014358 0.004981 0.009378 1.848111 1.686990 0.248671 -0.019582 2.417904 0.183856 1.439439 -0.000001 17 H 6.120582 16.081303 3.020975 0.124425 1.111130 0.82337020E+01 0.80086584E+02 1.673688 1.604611 -0.915562 2.450033 0.998762 3.211021 8.479286 0.536989 1.172670 -0.736611 0.022929 0.012431 -0.027249 0.037720 0.001710 -0.014078 -0.005658 -0.013465 -0.007266 -0.018382 0.003767 0.014616 1.680913 1.594682 0.077553 -0.404824 1.501257 -0.029193 1.946799 -0.000002 18 H 5.131034 17.775207 4.240913 0.112899 1.116011 0.81427373E+01 0.79413826E+02 1.706138 1.615497 -0.875344 2.463191 0.998985 3.338043 8.985063 0.522525 1.201914 -0.728110 0.008372 0.034176 -0.010681 0.036771 0.000425 -0.013463 -0.003889 -0.014870 -0.003329 -0.017938 0.005591 0.012347 1.724655 1.396374 0.101745 -0.103493 2.312992 -0.095307 1.464598 -0.000001 19 H 0.614574 0.185215 7.870925 0.117502 0.951269 0.68773815E+01 0.65896050E+02 1.674462 1.592712 -1.078357 2.370755 0.996481 3.644344 10.533756 0.462155 1.383192 -0.685957 -0.033783 -0.010363 0.016152 0.038853 0.006607 -0.008669 0.001056 0.002852 -0.022327 -0.012973 0.000381 0.012592 1.729803 2.157819 0.110485 -0.310061 1.542946 -0.018263 1.488643 -0.000001 20 H 3.560456 2.801596 7.192975 0.109341 0.959079 0.68350661E+01 0.65591779E+02 1.700428 1.599318 -1.195406 2.310910 0.994879 3.758310 10.981723 0.454822 1.403325 -0.681377 0.015260 0.034864 0.002858 0.038165 0.004297 -0.003892 0.000601 -0.002899 -0.026658 -0.010263 0.001096 0.009168 1.772710 1.632967 0.318488 -0.021126 2.287529 0.105076 1.397634 -0.000002 21 H 1.503490 13.373213 13.171600 0.124079 1.008245 0.75190264E+01 0.73472557E+02 1.729261 1.656815 -1.121654 2.356878 0.996146 3.612063 10.452073 0.457851 1.369046 -0.689558 0.007665 -0.032479 -0.013315 0.035929 -0.002599 -0.008145 0.001949 -0.015798 -0.001147 -0.013037 0.003065 0.009972 1.768579 1.499317 -0.019162 -0.120021 2.263943 0.247725 1.542476 -0.000002 22 H 1.386086 14.923262 4.920725 0.109162 1.028740 0.72433435E+01 0.70004377E+02 1.730490 1.605603 -1.220249 2.295275 0.995145 3.706774 10.609545 0.474845 1.334653 -0.695112 0.023499 0.023107 0.015762 0.036532 0.012643 -0.000204 0.000356 -0.010531 0.009717 -0.015323 0.003243 0.012080 1.798187 1.823671 0.392708 0.336763 1.751354 0.360149 1.819536 -0.000001 23 H 1.235138 1.183216 12.549525 0.113021 0.975826 0.70445808E+01 0.67518191E+02 1.670101 1.586643 -0.946498 2.431194 0.997740 3.542167 10.050814 0.476876 1.340092 -0.695365 -0.032740 0.008968 0.010883 0.035648 -0.004844 -0.006773 -0.006135 0.004707 -0.029590 -0.015310 0.004543 0.010767 1.710758 2.112421 -0.150463 -0.314748 1.564914 -0.004081 1.454939 -0.000002 24 H 1.354938 14.952033 2.629850 0.111601 1.103808 0.81068701E+01 0.78982945E+02 1.696599 1.614532 -0.834442 2.481183 0.999339 3.320692 8.936041 0.521380 1.205790 -0.727467 0.021519 0.024722 -0.014779 0.035954 0.014996 0.000159 -0.001128 -0.005185 0.013406 -0.017485 0.004434 0.013051 1.702223 1.647815 0.283090 -0.243014 1.581063 -0.166163 1.877792 -0.000001 25 H 1.708348 14.509676 0.592275 0.107593 1.107752 0.79323776E+01 0.77193098E+02 1.723898 1.612032 -0.845037 2.474545 0.998784 3.416673 9.318258 0.512337 1.228500 -0.720992 0.028564 0.017227 0.015959 0.036978 0.014975 0.000855 0.000447 0.011491 0.008645 -0.017481 0.002805 0.014676 1.750323 1.922418 0.254837 0.314574 1.381370 0.195781 1.947181 -0.000001 26 H 2.505018 15.058127 11.970287 0.110106 0.953420 0.67878239E+01 0.65366694E+02 1.720262 1.613233 -1.355507 2.229748 0.993333 3.945690 11.748513 0.442369 1.437789 -0.673723 0.018983 -0.011966 -0.027148 0.035222 -0.000045 -0.009699 0.003017 -0.014244 -0.006223 -0.014143 0.004403 0.009739 1.788547 1.792715 -0.020543 -0.419007 1.602302 0.106749 1.970625 -0.000002 27 H 1.733506 14.477308 16.930125 0.118049 1.086727 0.79133365E+01 0.77403048E+02 1.735777 1.635344 -1.062641 2.375133 0.997378 3.514009 9.789503 0.494103 1.267331 -0.711324 0.028511 0.014311 -0.013413 0.034606 0.013593 -0.001741 0.004006 0.012949 0.007966 -0.017317 0.003546 0.013771 1.766617 1.956231 0.270735 -0.301211 1.428680 -0.229199 1.914941 -0.000001 28 H 4.178624 16.538045 11.867850 0.110241 1.005730 0.71053597E+01 0.68931279E+02 1.758469 1.631797 -1.318935 2.249282 0.993555 3.875460 11.429778 0.449261 1.405327 -0.680331 0.015093 -0.031339 0.002501 0.034874 -0.003835 -0.007903 -0.005780 0.003082 -0.023625 -0.014358 0.004981 0.009378 1.848111 1.686990 -0.248671 -0.019582 2.417904 -0.183856 1.439439 -0.000001 29 H 11.849418 16.081303 15.604025 0.124425 1.111132 0.82337155E+01 0.80086753E+02 1.673690 1.604613 -0.915563 2.450032 0.998762 3.211022 8.479292 0.536989 1.172670 -0.736611 -0.022929 0.012431 0.027249 0.037720 -0.001710 -0.014078 0.005658 -0.013465 -0.007266 -0.018382 0.003767 0.014616 1.680915 1.594684 -0.077553 -0.404824 1.501259 0.029193 1.946802 -0.000002 30 H 0.858966 17.775207 14.384087 0.112899 1.116011 0.81427447E+01 0.79413917E+02 1.706138 1.615498 -0.875344 2.463191 0.998985 3.338044 8.985067 0.522525 1.201914 -0.728110 -0.008372 0.034176 0.010681 0.036771 -0.000425 -0.013463 0.003889 -0.014870 -0.003329 -0.017938 0.005591 0.012347 1.724656 1.396374 -0.101745 -0.103493 2.312993 0.095307 1.464599 -0.000001 31 H 5.375426 0.185215 10.754075 0.117502 0.951269 0.68773842E+01 0.65896085E+02 1.674463 1.592712 -1.078357 2.370755 0.996481 3.644345 10.533761 0.462155 1.383192 -0.685957 0.033783 -0.010363 -0.016152 0.038853 -0.006607 -0.008669 -0.001056 0.002852 -0.022327 -0.012973 0.000381 0.012592 1.729803 2.157820 -0.110485 -0.310062 1.542946 0.018263 1.488644 -0.000001 32 H 2.429544 2.801596 11.432025 0.109341 0.959079 0.68350629E+01 0.65591741E+02 1.700428 1.599318 -1.195405 2.310910 0.994879 3.758309 10.981720 0.454822 1.403325 -0.681377 -0.015260 0.034864 -0.002858 0.038165 -0.004297 -0.003892 -0.000601 -0.002899 -0.026658 -0.010263 0.001096 0.009168 1.772710 1.632967 -0.318487 -0.021126 2.287528 -0.105076 1.397633 -0.000002 33 H 7.493490 13.599787 5.453400 0.124079 1.008244 0.75190176E+01 0.73472452E+02 1.729261 1.656815 -1.121653 2.356878 0.996146 3.612061 10.452067 0.457851 1.369046 -0.689558 0.007665 0.032479 0.013315 0.035929 0.002599 0.008145 0.001949 -0.015798 -0.001147 -0.013037 0.003065 0.009972 1.768578 1.499317 0.019162 0.120021 2.263942 0.247725 1.542475 -0.000002 34 H 7.376086 12.049738 13.704275 0.109162 1.028740 0.72433451E+01 0.70004392E+02 1.730490 1.605603 -1.220249 2.295275 0.995145 3.706774 10.609543 0.474845 1.334653 -0.695112 0.023499 -0.023107 -0.015762 0.036532 -0.012643 0.000204 0.000356 -0.010531 0.009717 -0.015323 0.003243 0.012080 1.798187 1.823671 -0.392708 -0.336763 1.751354 0.360149 1.819536 -0.000001 35 H 7.225138 7.807784 6.075475 0.113021 0.975826 0.70445767E+01 0.67518142E+02 1.670100 1.586643 -0.946498 2.431194 0.997740 3.542166 10.050811 0.476876 1.340092 -0.695365 -0.032740 -0.008968 -0.010883 0.035648 0.004844 0.006773 -0.006135 0.004707 -0.029590 -0.015310 0.004543 0.010767 1.710758 2.112420 0.150463 0.314748 1.564913 -0.004081 1.454939 -0.000002 36 H 7.344938 12.020967 15.995150 0.111601 1.103807 0.81068610E+01 0.78982836E+02 1.696599 1.614532 -0.834440 2.481183 0.999339 3.320690 8.936035 0.521380 1.205790 -0.727467 0.021519 -0.024722 0.014779 0.035954 -0.014996 -0.000159 -0.001128 -0.005185 0.013406 -0.017485 0.004434 0.013051 1.702223 1.647814 -0.283090 0.243014 1.581062 -0.166163 1.877791 -0.000001 37 H 7.698348 12.463324 18.032725 0.107593 1.107751 0.79323733E+01 0.77193047E+02 1.723898 1.612032 -0.845037 2.474546 0.998784 3.416672 9.318255 0.512337 1.228500 -0.720992 0.028564 -0.017227 -0.015959 0.036978 -0.014975 -0.000855 0.000447 0.011491 0.008645 -0.017481 0.002805 0.014676 1.750322 1.922417 -0.254837 -0.314574 1.381369 0.195781 1.947181 -0.000001 38 H 8.495018 11.914873 6.654712 0.110106 0.953419 0.67878219E+01 0.65366675E+02 1.720262 1.613233 -1.355507 2.229747 0.993333 3.945691 11.748518 0.442369 1.437789 -0.673723 0.018983 0.011966 0.027148 0.035222 0.000045 0.009699 0.003017 -0.014244 -0.006223 -0.014142 0.004403 0.009739 1.788547 1.792715 0.020543 0.419007 1.602303 0.106748 1.970624 -0.000002 39 H 7.723506 12.495692 1.694875 0.118048 1.086727 0.79133410E+01 0.77403104E+02 1.735778 1.635345 -1.062642 2.375133 0.997378 3.514010 9.789507 0.494103 1.267332 -0.711324 0.028511 -0.014311 0.013413 0.034606 -0.013593 0.001741 0.004006 0.012949 0.007966 -0.017317 0.003546 0.013771 1.766618 1.956232 -0.270736 0.301211 1.428681 -0.229199 1.914942 -0.000001 40 H 10.168624 10.434955 6.757150 0.110241 1.005730 0.71053597E+01 0.68931279E+02 1.758469 1.631797 -1.318935 2.249282 0.993555 3.875460 11.429778 0.449261 1.405327 -0.680331 0.015093 0.031339 -0.002501 0.034874 0.003835 0.007903 -0.005780 0.003082 -0.023625 -0.014358 0.004981 0.009378 1.848111 1.686990 0.248671 0.019582 2.417904 -0.183856 1.439439 -0.000001 41 H 5.859418 10.891697 3.020975 0.124425 1.111130 0.82337025E+01 0.80086594E+02 1.673689 1.604611 -0.915562 2.450033 0.998762 3.211021 8.479287 0.536989 1.172670 -0.736611 -0.022929 -0.012431 -0.027249 0.037720 0.001710 0.014078 0.005658 -0.013465 -0.007267 -0.018382 0.003767 0.014616 1.680913 1.594682 0.077553 0.404824 1.501258 0.029193 1.946799 -0.000002 42 H 6.848966 9.197793 4.240913 0.112899 1.116011 0.81427373E+01 0.79413826E+02 1.706138 1.615497 -0.875343 2.463191 0.998985 3.338043 8.985063 0.522525 1.201914 -0.728110 -0.008372 -0.034176 -0.010681 0.036771 0.000425 0.013463 0.003889 -0.014870 -0.003329 -0.017938 0.005591 0.012347 1.724655 1.396374 0.101745 0.103493 2.312992 0.095307 1.464598 -0.000001 43 H 11.365426 8.805785 7.870925 0.117502 0.951269 0.68773831E+01 0.65896065E+02 1.674462 1.592711 -1.078356 2.370756 0.996481 3.644344 10.533754 0.462155 1.383191 -0.685958 0.033783 0.010363 0.016152 0.038853 0.006607 0.008669 -0.001056 0.002852 -0.022327 -0.012973 0.000381 0.012592 1.729803 2.157819 0.110485 0.310061 1.542946 0.018263 1.488643 -0.000001 44 H 8.419544 6.189404 7.192975 0.109341 0.959079 0.68350670E+01 0.65591787E+02 1.700428 1.599318 -1.195406 2.310910 0.994879 3.758310 10.981722 0.454822 1.403324 -0.681377 -0.015260 -0.034864 0.002858 0.038165 0.004297 0.003892 -0.000601 -0.002899 -0.026658 -0.010263 0.001096 0.009168 1.772710 1.632967 0.318488 0.021126 2.287528 -0.105076 1.397634 -0.000001 45 H 10.476510 13.599787 13.171600 0.124079 1.008244 0.75190221E+01 0.73472506E+02 1.729261 1.656815 -1.121653 2.356878 0.996146 3.612062 10.452070 0.457851 1.369046 -0.689558 -0.007665 0.032479 -0.013315 0.035929 -0.002599 0.008145 -0.001949 -0.015798 -0.001147 -0.013037 0.003065 0.009972 1.768578 1.499317 -0.019162 0.120021 2.263943 -0.247725 1.542476 -0.000002 46 H 10.593914 12.049738 4.920725 0.109162 1.028740 0.72433451E+01 0.70004392E+02 1.730490 1.605603 -1.220250 2.295275 0.995145 3.706774 10.609543 0.474845 1.334653 -0.695112 -0.023499 -0.023107 0.015762 0.036532 0.012643 0.000204 -0.000356 -0.010531 0.009717 -0.015323 0.003243 0.012080 1.798187 1.823671 0.392708 -0.336763 1.751354 -0.360149 1.819536 -0.000001 47 H 10.744862 7.807784 12.549525 0.113021 0.975825 0.70445701E+01 0.67518064E+02 1.670100 1.586642 -0.946497 2.431195 0.997740 3.542164 10.050804 0.476876 1.340092 -0.695365 0.032740 -0.008968 0.010883 0.035648 -0.004844 0.006773 0.006135 0.004707 -0.029590 -0.015310 0.004543 0.010767 1.710757 2.112419 -0.150463 0.314748 1.564913 0.004081 1.454939 -0.000001 48 H 10.625062 12.020967 2.629850 0.111601 1.103807 0.81068608E+01 0.78982834E+02 1.696599 1.614532 -0.834440 2.481184 0.999339 3.320690 8.936035 0.521380 1.205790 -0.727467 -0.021519 -0.024722 -0.014779 0.035954 0.014996 -0.000159 0.001128 -0.005185 0.013406 -0.017485 0.004434 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0.000013 207 C 7.943938 16.314170 7.632898 -0.045700 37.095245 0.44918969E+03 0.10599161E+05 9.693801 7.069677 0.054882 2.024337 0.999434 27.554112 78.198958 0.622105 0.417254 -1.068474 0.024712 0.034964 -0.026389 0.050295 -0.006173 -0.003465 0.001189 0.003668 -0.022928 -0.008504 -0.002416 0.010920 12.280817 12.715114 2.833269 -3.944226 16.202465 -4.176923 7.924872 0.000013 208 C 7.435986 17.591251 7.506620 -0.095112 34.144383 0.44485437E+03 0.10579103E+05 9.336506 7.167209 0.005065 1.979123 0.999550 29.580035 87.140161 0.594787 0.433026 -1.047836 0.023979 -0.000058 -0.014456 0.028000 -0.008112 -0.003209 0.014077 0.029117 0.024285 -0.025740 0.006671 0.019070 11.255240 10.975592 1.794921 -2.830536 15.661160 -3.411780 7.128967 -0.000004 209 C 9.193452 16.033470 7.099850 -0.089909 33.297753 0.44301589E+03 0.10528454E+05 9.200329 7.170027 -0.033832 1.967931 0.999336 29.539794 87.100335 0.592253 0.435165 -1.046151 -0.003984 0.027854 -0.001810 0.028195 -0.013490 0.017295 0.007481 -0.022355 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34.771459 0.43383604E+03 0.10210058E+05 9.301834 6.967493 0.098960 2.000111 0.999669 29.704680 85.878255 0.620219 0.419622 -1.060504 0.001559 -0.008026 0.023081 0.024486 -0.019358 0.018694 -0.019145 -0.001894 -0.022935 -0.023115 -0.015548 0.038663 11.035399 7.258108 -2.207830 -1.121202 6.861305 1.477353 18.986782 0.000006 216 C 3.419092 8.672359 12.334220 0.086823 37.414849 0.41735433E+03 0.96840030E+04 9.866224 6.885927 -0.084672 1.983953 0.999297 26.601174 75.252640 0.619591 0.426041 -1.061235 0.000112 0.002462 -0.003567 0.004335 -0.011871 0.007145 0.003762 -0.017810 0.011860 -0.019586 0.006718 0.012868 12.886629 12.442705 -3.439668 4.488452 17.470697 -5.382597 8.746484 -0.000010 217 C 4.155862 7.607645 13.068045 0.052724 36.493528 0.42188687E+03 0.98163616E+04 9.681470 6.909805 -0.046429 1.996661 0.999413 26.828404 76.018944 0.620276 0.424392 -1.062187 0.004322 -0.002332 -0.002658 0.005584 0.000252 0.009829 -0.015384 -0.007252 -0.038506 -0.023613 0.004603 0.019010 12.396847 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0.001278 0.007617 0.033912 0.108617 0.074969 -0.077985 0.030850 0.047135 10.371859 15.638512 -1.850592 4.162757 7.901356 -0.998474 7.575709 0.000021 278 O 11.058259 12.868099 7.251085 -0.563902 39.413045 0.58623469E+03 0.14370487E+05 9.115650 7.462399 0.321475 2.163728 0.994971 27.429878 72.305207 0.701438 0.356219 -1.143634 0.010423 0.008250 -0.028727 0.031653 -0.017849 -0.047026 -0.029310 -0.007811 -0.153428 -0.084466 0.038335 0.046131 10.362315 10.903845 2.703617 -3.749078 8.008282 -2.216014 12.174818 0.000022 279 O 7.662408 5.126848 10.215812 -0.570478 39.984494 0.61968761E+03 0.15424382E+05 9.238016 7.707596 0.171772 2.111288 0.993958 27.861444 74.346107 0.684502 0.359498 -1.139416 0.008411 0.026683 0.022389 0.035833 -0.035634 -0.048264 -0.014265 -0.087655 0.032931 -0.087607 0.036204 0.051403 10.718085 7.881360 -1.071603 0.242965 17.078958 2.593403 7.193936 0.000024 280 O 6.056968 6.611262 9.805131 -0.562804 37.418451 0.56588200E+03 0.13762581E+05 8.810921 7.318072 0.425828 2.194107 0.996751 27.457149 72.315078 0.709632 0.354894 -1.143618 0.026452 0.014721 0.011582 0.032412 -0.001278 0.007617 -0.033912 0.108617 0.074970 -0.077985 0.030850 0.047135 10.371864 15.638521 1.850592 4.162756 7.901361 0.998475 7.575710 0.000019 281 O 6.911741 3.877099 7.251085 -0.563902 39.413038 0.58623457E+03 0.14370484E+05 9.115649 7.462399 0.321475 2.163728 0.994971 27.429875 72.305198 0.701438 0.356219 -1.143634 -0.010423 0.008250 -0.028727 0.031653 0.017849 0.047026 -0.029310 -0.007811 -0.153428 -0.084466 0.038335 0.046131 10.362314 10.903844 -2.703617 3.749077 8.008281 -2.216014 12.174816 0.000022 282 O 10.307592 14.117848 10.215812 -0.570478 39.984498 0.61968769E+03 0.15424385E+05 9.238017 7.707597 0.171771 2.111287 0.993958 27.861445 74.346114 0.684502 0.359498 -1.139416 -0.008411 0.026683 0.022389 0.035833 0.035634 0.048264 -0.014265 -0.087655 0.032931 -0.087607 0.036204 0.051403 10.718086 7.881361 1.071603 -0.242965 17.078960 2.593404 7.193937 0.000021 283 O 11.913032 15.602262 9.805131 -0.562804 37.418435 0.56588168E+03 0.13762571E+05 8.810918 7.318070 0.425828 2.194107 0.996751 27.457142 72.315052 0.709632 0.354894 -1.143618 -0.026452 0.014721 0.011582 0.032412 0.001278 -0.007617 -0.033912 0.108617 0.074969 -0.077984 0.030850 0.047135 10.371861 15.638516 -1.850591 -4.162754 7.901358 0.998475 7.575707 0.000019 284 O 11.058259 3.877099 11.373915 -0.563902 39.413030 0.58623442E+03 0.14370479E+05 9.115649 7.462398 0.321474 2.163728 0.994971 27.429871 72.305187 0.701438 0.356219 -1.143634 0.010423 0.008250 0.028727 0.031653 -0.017849 0.047026 0.029310 -0.007811 -0.153428 -0.084466 0.038335 0.046131 10.362313 10.903843 2.703617 3.749077 8.008281 2.216014 12.174815 0.000023 285 O 7.662408 14.117848 8.409187 -0.570478 39.984523 0.61968823E+03 0.15424401E+05 9.238020 7.707600 0.171772 2.111287 0.993958 27.861456 74.346151 0.684502 0.359498 -1.139416 0.008411 0.026683 -0.022389 0.035833 -0.035634 0.048264 0.014265 -0.087655 0.032931 -0.087607 0.036204 0.051403 10.718091 7.881365 -1.071602 -0.242966 17.078968 -2.593404 7.193940 0.000021 286 O 6.056968 15.602262 8.819869 -0.562803 37.418434 0.56588171E+03 0.13762572E+05 8.810918 7.318070 0.425828 2.194107 0.996751 27.457139 72.315040 0.709632 0.354894 -1.143618 0.026452 0.014721 -0.011582 0.032412 -0.001278 -0.007617 0.033912 0.108617 0.074969 -0.077984 0.030850 0.047135 10.371861 15.638514 1.850592 -4.162757 7.901358 -0.998474 7.575710 0.000020 287 O 5.068259 5.113901 7.251085 -0.563903 39.413075 0.58623524E+03 0.14370504E+05 9.115656 7.462404 0.321473 2.163727 0.994971 27.429888 72.305253 0.701438 0.356219 -1.143634 0.010423 -0.008250 -0.028727 0.031653 0.017849 -0.047026 0.029310 -0.007811 -0.153429 -0.084466 0.038335 0.046131 10.362322 10.903852 -2.703619 -3.749080 8.008287 2.216016 12.174828 0.000020 288 O 1.672408 12.855152 10.215812 -0.570478 39.984515 0.61968799E+03 0.15424394E+05 9.238019 7.707598 0.171772 2.111288 0.993958 27.861452 74.346135 0.684502 0.359498 -1.139416 0.008411 -0.026683 0.022389 0.035833 0.035634 -0.048264 0.014265 -0.087655 0.032931 -0.087607 0.036204 0.051403 10.718089 7.881362 1.071601 0.242965 17.078967 -2.593406 7.193939 0.000022 289 O 0.066968 11.370738 9.805131 -0.562804 37.418431 0.56588150E+03 0.13762566E+05 8.810918 7.318070 0.425826 2.194106 0.996751 27.457136 72.315035 0.709632 0.354894 -1.143618 0.026452 -0.014721 0.011582 0.032412 0.001278 0.007617 0.033913 0.108617 0.074969 -0.077985 0.030850 0.047135 10.371862 15.638519 -1.850591 4.162756 7.901358 -0.998475 7.575708 0.000020 290 O 0.921741 5.113901 11.373915 -0.563902 39.413026 0.58623433E+03 0.14370476E+05 9.115648 7.462397 0.321475 2.163728 0.994971 27.429870 72.305181 0.701438 0.356219 -1.143634 -0.010423 -0.008250 0.028727 0.031653 -0.017849 -0.047026 -0.029310 -0.007811 -0.153428 -0.084466 0.038335 0.046131 10.362312 10.903842 2.703617 -3.749077 8.008280 -2.216014 12.174814 0.000021 291 O 4.317592 12.855152 8.409187 -0.570478 39.984500 0.61968775E+03 0.15424387E+05 9.238018 7.707598 0.171769 2.111287 0.993958 27.861444 74.346115 0.684502 0.359498 -1.139416 -0.008411 -0.026683 -0.022389 0.035833 -0.035634 -0.048264 -0.014265 -0.087655 0.032931 -0.087607 0.036204 0.051403 10.718088 7.881361 -1.071600 0.242966 17.078965 2.593404 7.193939 0.000023 292 O 5.923032 11.370738 8.819869 -0.562804 37.418463 0.56588212E+03 0.13762585E+05 8.810923 7.318074 0.425827 2.194106 0.996751 27.457147 72.315073 0.709632 0.354894 -1.143618 -0.026452 -0.014721 -0.011582 0.032412 -0.001278 0.007617 -0.033912 0.108617 0.074970 -0.077984 0.030850 0.047135 10.371868 15.638527 1.850595 4.162762 7.901363 0.998476 7.575715 0.000018 293 O 2.995000 6.339374 9.312500 -0.855414 42.410042 0.74965206E+03 0.19459894E+05 9.263862 8.124354 0.180925 2.089793 0.991322 30.529463 81.690658 0.714622 0.330179 -1.170429 0.000000 -0.049642 0.000000 0.049642 0.000000 -0.003613 -0.000000 -0.067893 -0.209768 -0.070106 0.001198 0.068908 10.651650 14.004259 -0.000001 -0.217195 10.725753 0.000000 7.224938 -0.000003 294 O 8.985000 2.651626 9.312500 -0.855413 42.409998 0.74965108E+03 0.19459862E+05 9.263855 8.124348 0.180925 2.089794 0.991322 30.529447 81.690598 0.714622 0.330179 -1.170429 -0.000000 0.049642 -0.000000 0.049642 0.000000 0.003613 0.000000 -0.067893 -0.209768 -0.070106 0.001198 0.068908 10.651641 14.004244 -0.000001 0.217195 10.725747 -0.000000 7.224933 -0.000003 295 O 8.985000 11.642626 9.312500 -0.855415 42.410048 0.74965217E+03 0.19459898E+05 9.263864 8.124355 0.180923 2.089793 0.991322 30.529464 81.690666 0.714621 0.330179 -1.170429 0.000000 0.049642 0.000000 0.049642 0.000000 -0.003613 -0.000000 -0.067893 -0.209768 -0.070106 0.001198 0.068908 10.651653 14.004264 0.000001 -0.217195 10.725755 -0.000000 7.224940 -0.000003 296 O 2.995000 15.330374 9.312500 -0.855414 42.410029 0.74965176E+03 0.19459884E+05 9.263859 8.124352 0.180926 2.089794 0.991322 30.529460 81.690643 0.714622 0.330179 -1.170429 -0.000000 -0.049642 0.000000 0.049642 -0.000000 0.003613 0.000000 -0.067893 -0.209769 -0.070106 0.001199 0.068908 10.651647 14.004253 0.000001 0.217194 10.725751 0.000000 7.224936 -0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000001 The total net atomic charge of the unit cell is 0.000013 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= 99896 The rms potential error without charges in kcal/mol is= 2.79110 The rms potential error with partial charges in kcal/mol is= 0.66824 The RRMSE value at monopole order= 0.23942 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.69261 The RRMSE value at monopole order with cloud penetration is= 0.24815 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.21298 The RRMSE value at dipole order= 0.07631 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.22541 The RRMSE value at dipole order with cloud penetration= 0.08076 ****************************************************** 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.